Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3120. 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. 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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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NCH33CH2OH + OPT ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.48198 -1.65796 -0.00003 C 0.01679 -3.09435 0.00002 H -0.40077 -3.56757 -0.89806 H -0.40103 -3.5676 0.89795 C 0.02124 -0.94529 -1.23574 H -0.33572 0.08393 -1.20761 H 1.10842 -0.9788 -1.23621 H -0.37198 -1.45424 -2.11641 C -1.98829 -1.67598 -0.00009 H -2.33999 -2.19071 0.89461 H -2.3475 -0.64707 -0.00008 H -2.33993 -2.19069 -0.89482 C 0.02116 -0.94526 1.23569 H -0.33575 0.08398 1.20748 H -0.37218 -1.45415 2.11635 H 1.10833 -0.97882 1.23627 O 1.40141 -3.02121 0.00023 H 1.76296 -3.43996 0.79394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 estimate D2E/DX2 ! ! R2 R(1,5) 1.5126 estimate D2E/DX2 ! ! R3 R(1,9) 1.5064 estimate D2E/DX2 ! ! R4 R(1,13) 1.5126 estimate D2E/DX2 ! ! R5 R(2,3) 1.0976 estimate D2E/DX2 ! ! R6 R(2,4) 1.0976 estimate D2E/DX2 ! ! R7 R(2,17) 1.3866 estimate D2E/DX2 ! ! R8 R(5,6) 1.0897 estimate D2E/DX2 ! ! R9 R(5,7) 1.0877 estimate D2E/DX2 ! ! R10 R(5,8) 1.0905 estimate D2E/DX2 ! ! R11 R(9,10) 1.0905 estimate D2E/DX2 ! ! R12 R(9,11) 1.0898 estimate D2E/DX2 ! ! R13 R(9,12) 1.0905 estimate D2E/DX2 ! ! R14 R(13,14) 1.0897 estimate D2E/DX2 ! ! R15 R(13,15) 1.0905 estimate D2E/DX2 ! ! R16 R(13,16) 1.0877 estimate D2E/DX2 ! ! R17 R(17,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.6316 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.4631 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.631 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.7709 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.556 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.771 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.4072 estimate D2E/DX2 ! ! A8 A(1,2,4) 106.4068 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.1253 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.7936 estimate D2E/DX2 ! ! A11 A(3,2,17) 113.7502 estimate D2E/DX2 ! ! A12 A(4,2,17) 113.7495 estimate D2E/DX2 ! ! A13 A(1,5,6) 108.356 estimate D2E/DX2 ! ! A14 A(1,5,7) 108.5638 estimate D2E/DX2 ! ! A15 A(1,5,8) 108.6556 estimate D2E/DX2 ! ! A16 A(6,5,7) 110.8868 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.0914 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.2231 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.1549 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.5594 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.1549 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.8364 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2672 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.8366 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.3563 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.6556 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.5635 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.0914 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.8866 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.2234 estimate D2E/DX2 ! ! A31 A(2,17,18) 110.5162 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -61.3201 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -178.3651 estimate D2E/DX2 ! ! D3 D(5,1,2,17) 60.1579 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 58.5292 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -58.5159 estimate D2E/DX2 ! ! D6 D(9,1,2,17) -179.9928 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 178.3783 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 61.3332 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.1437 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -179.2045 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -58.6948 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 61.1898 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 61.7491 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -177.7412 estimate D2E/DX2 ! ! D15 D(9,1,5,8) -57.8566 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -58.8573 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 61.6525 estimate D2E/DX2 ! ! D18 D(13,1,5,8) -178.4629 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 60.2916 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.9979 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -60.2955 estimate D2E/DX2 ! ! D22 D(5,1,9,10) -179.9462 estimate D2E/DX2 ! ! D23 D(5,1,9,11) -60.2398 estimate D2E/DX2 ! ! D24 D(5,1,9,12) 59.4667 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -59.4701 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 60.2363 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9428 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 179.2013 estimate D2E/DX2 ! ! D29 D(2,1,13,15) -61.1928 estimate D2E/DX2 ! ! D30 D(2,1,13,16) 58.6919 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 58.8537 estimate D2E/DX2 ! ! D32 D(5,1,13,15) 178.4595 estimate D2E/DX2 ! ! D33 D(5,1,13,16) -61.6558 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -61.7526 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 57.8532 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 177.738 estimate D2E/DX2 ! ! D37 D(1,2,17,18) 118.85 estimate D2E/DX2 ! ! D38 D(3,2,17,18) -124.5058 estimate D2E/DX2 ! ! D39 D(4,2,17,18) 2.2067 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.481975 -1.657956 -0.000031 2 6 0 0.016790 -3.094347 0.000015 3 1 0 -0.400767 -3.567568 -0.898057 4 1 0 -0.401034 -3.567595 0.897948 5 6 0 0.021243 -0.945290 -1.235736 6 1 0 -0.335719 0.083928 -1.207610 7 1 0 1.108415 -0.978799 -1.236214 8 1 0 -0.371978 -1.454241 -2.116408 9 6 0 -1.988288 -1.675984 -0.000086 10 1 0 -2.339994 -2.190713 0.894608 11 1 0 -2.347502 -0.647071 -0.000082 12 1 0 -2.339928 -2.190685 -0.894821 13 6 0 0.021155 -0.945257 1.235690 14 1 0 -0.335749 0.083979 1.207484 15 1 0 -0.372178 -1.454148 2.116347 16 1 0 1.108326 -0.978821 1.236270 17 8 0 1.401410 -3.021212 0.000231 18 1 0 1.762958 -3.439960 0.793945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520522 0.000000 3 H 2.111792 1.097645 0.000000 4 H 2.111786 1.097645 1.796005 0.000000 5 C 1.512643 2.479021 2.677398 3.406965 0.000000 6 H 2.124570 3.418194 3.665171 4.215597 1.089726 7 H 2.125734 2.682434 3.015577 3.678987 1.087688 8 H 2.129002 2.705612 2.439541 3.681501 1.090521 9 C 1.506421 2.456032 2.627673 2.627553 2.469607 10 H 2.129893 2.677925 2.978251 2.378105 3.415389 11 H 2.121810 3.402798 3.622905 3.622797 2.688257 12 H 2.129892 2.677957 2.378269 2.978122 2.691163 13 C 1.512642 2.479012 3.406965 2.677493 2.471426 14 H 2.124573 3.418190 4.215605 3.665251 2.675100 15 H 2.129002 2.705626 3.681575 2.439669 3.413236 16 H 2.125729 2.682392 3.678903 3.015689 2.700683 17 O 2.324996 1.386550 2.086449 2.086441 2.782432 18 H 2.974166 1.949071 2.749702 2.170246 3.657397 6 7 8 9 10 6 H 0.000000 7 H 1.793246 0.000000 8 H 1.786951 1.786715 0.000000 9 C 2.699331 3.406413 2.672161 0.000000 10 H 3.689232 4.230917 3.671743 1.090468 0.000000 11 H 2.457591 3.685299 3.005504 1.089815 1.784197 12 H 3.047713 3.671006 2.430525 1.090467 1.789429 13 C 2.675125 2.700661 3.413236 2.469608 2.691193 14 H 2.415094 3.030968 3.662744 2.699367 3.047805 15 H 3.662744 3.695643 4.232755 2.672136 2.430530 16 H 3.031048 2.472484 3.695643 3.406410 3.671012 17 O 3.757445 2.405430 3.174975 3.646874 3.935447 18 H 4.563820 3.256883 4.119610 4.220657 4.290101 11 12 13 14 15 11 H 0.000000 12 H 1.784197 0.000000 13 C 2.688231 3.415389 0.000000 14 H 2.457600 3.689243 1.089726 0.000000 15 H 3.005420 3.671738 1.090522 1.786951 0.000000 16 H 3.685291 4.230912 1.087689 1.793244 1.786719 17 O 4.437441 3.935544 2.782275 3.757312 3.174784 18 H 5.032553 4.609370 3.074502 4.122345 3.201719 16 17 18 16 H 0.000000 17 O 2.405213 0.000000 18 H 2.584840 0.967496 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5574264 2.7520220 2.7483987 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.3816264646 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.393150496 A.U. after 13 cycles NFock= 13 Conv=0.80D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34722 -14.63810 -10.47088 -10.41254 -10.40860 Alpha occ. eigenvalues -- -10.40401 -1.24278 -1.17343 -0.92361 -0.91901 Alpha occ. eigenvalues -- -0.90695 -0.80012 -0.73271 -0.70771 -0.69820 Alpha occ. eigenvalues -- -0.66635 -0.63606 -0.60260 -0.59249 -0.58430 Alpha occ. eigenvalues -- -0.57674 -0.57375 -0.57235 -0.53258 -0.48168 Alpha virt. eigenvalues -- -0.12395 -0.09935 -0.06733 -0.06546 -0.05739 Alpha virt. eigenvalues -- -0.04884 -0.02808 -0.02414 -0.01676 -0.00808 Alpha virt. eigenvalues -- 0.00025 0.00742 0.01158 0.02236 0.03850 Alpha virt. eigenvalues -- 0.04872 0.07070 0.28659 0.29737 0.30183 Alpha virt. eigenvalues -- 0.31519 0.33122 0.37391 0.41930 0.42424 Alpha virt. eigenvalues -- 0.46661 0.54248 0.55228 0.56147 0.57899 Alpha virt. eigenvalues -- 0.59718 0.62510 0.64518 0.66601 0.67005 Alpha virt. eigenvalues -- 0.68701 0.69534 0.70904 0.72165 0.72981 Alpha virt. eigenvalues -- 0.73871 0.74307 0.75364 0.77835 0.78126 Alpha virt. eigenvalues -- 0.83892 0.90551 1.00971 1.03368 1.05814 Alpha virt. eigenvalues -- 1.17113 1.26798 1.27355 1.28954 1.30633 Alpha virt. eigenvalues -- 1.34080 1.40278 1.43553 1.58703 1.60539 Alpha virt. eigenvalues -- 1.62587 1.63039 1.64197 1.65089 1.65827 Alpha virt. eigenvalues -- 1.69153 1.70921 1.72412 1.80696 1.82327 Alpha virt. eigenvalues -- 1.83333 1.84394 1.86057 1.87611 1.89244 Alpha virt. eigenvalues -- 1.90766 1.91030 1.92152 1.93093 1.93168 Alpha virt. eigenvalues -- 2.04511 2.10777 2.11606 2.16316 2.21510 Alpha virt. eigenvalues -- 2.22939 2.24577 2.28339 2.37366 2.40962 Alpha virt. eigenvalues -- 2.42801 2.44023 2.45683 2.46041 2.47367 Alpha virt. eigenvalues -- 2.49107 2.51303 2.52665 2.64348 2.67033 Alpha virt. eigenvalues -- 2.69347 2.70065 2.72891 2.74091 2.75523 Alpha virt. eigenvalues -- 2.76648 2.80327 2.97988 3.03982 3.05397 Alpha virt. eigenvalues -- 3.07003 3.20431 3.21317 3.22682 3.23585 Alpha virt. eigenvalues -- 3.24642 3.28570 3.30979 3.34370 3.82307 Alpha virt. eigenvalues -- 3.98909 4.31986 4.33624 4.34308 4.34333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938161 0.186288 -0.050347 -0.034663 0.234489 -0.029104 2 C 0.186288 4.734491 0.398440 0.385778 -0.040603 0.003643 3 H -0.050347 0.398440 0.540036 -0.036812 -0.005683 -0.000056 4 H -0.034663 0.385778 -0.036812 0.559173 0.004574 -0.000156 5 C 0.234489 -0.040603 -0.005683 0.004574 4.938103 0.390804 6 H -0.029104 0.003643 -0.000056 -0.000156 0.390804 0.505473 7 H -0.027554 -0.006020 -0.000120 0.000250 0.390288 -0.021941 8 H -0.030354 -0.001753 0.003781 -0.000035 0.388319 -0.024188 9 C 0.234153 -0.038473 -0.000024 -0.000854 -0.043630 -0.003414 10 H -0.029481 -0.003470 -0.000534 0.004109 0.003939 0.000019 11 H -0.027709 0.003136 -0.000245 -0.000042 -0.002663 0.003268 12 H -0.029589 -0.002953 0.004577 -0.000703 -0.003300 -0.000390 13 C 0.224756 -0.034904 0.004805 -0.006562 -0.045561 -0.003524 14 H -0.029074 0.003937 -0.000133 -0.000037 -0.003360 0.003330 15 H -0.030460 -0.001983 -0.000048 0.003910 0.003843 0.000044 16 H -0.031076 -0.004734 0.000266 0.000086 -0.002724 -0.000427 17 O -0.073415 0.262045 -0.033879 -0.025713 -0.005763 0.000094 18 H 0.002482 -0.022675 0.004316 -0.011424 0.000104 -0.000007 7 8 9 10 11 12 1 N -0.027554 -0.030354 0.234153 -0.029481 -0.027709 -0.029589 2 C -0.006020 -0.001753 -0.038473 -0.003470 0.003136 -0.002953 3 H -0.000120 0.003781 -0.000024 -0.000534 -0.000245 0.004577 4 H 0.000250 -0.000035 -0.000854 0.004109 -0.000042 -0.000703 5 C 0.390288 0.388319 -0.043630 0.003939 -0.002663 -0.003300 6 H -0.021941 -0.024188 -0.003414 0.000019 0.003268 -0.000390 7 H 0.467987 -0.021240 0.003565 -0.000181 0.000012 0.000021 8 H -0.021240 0.506907 -0.002724 0.000022 -0.000470 0.003292 9 C 0.003565 -0.002724 4.921940 0.389181 0.391455 0.389682 10 H -0.000181 0.000022 0.389181 0.506399 -0.022960 -0.023730 11 H 0.000012 -0.000470 0.391455 -0.022960 0.496583 -0.022906 12 H 0.000021 0.003292 0.389682 -0.023730 -0.022906 0.501224 13 C -0.002680 0.003805 -0.040943 -0.003296 -0.003521 0.004033 14 H -0.000324 0.000036 -0.002652 -0.000343 0.002938 0.000009 15 H 0.000025 -0.000201 -0.003050 0.003260 -0.000391 0.000016 16 H 0.002779 0.000037 0.003867 0.000026 -0.000024 -0.000183 17 O 0.010430 -0.000346 0.002633 0.000023 -0.000100 0.000037 18 H -0.000227 -0.000004 -0.000128 -0.000014 0.000004 0.000002 13 14 15 16 17 18 1 N 0.224756 -0.029074 -0.030460 -0.031076 -0.073415 0.002482 2 C -0.034904 0.003937 -0.001983 -0.004734 0.262045 -0.022675 3 H 0.004805 -0.000133 -0.000048 0.000266 -0.033879 0.004316 4 H -0.006562 -0.000037 0.003910 0.000086 -0.025713 -0.011424 5 C -0.045561 -0.003360 0.003843 -0.002724 -0.005763 0.000104 6 H -0.003524 0.003330 0.000044 -0.000427 0.000094 -0.000007 7 H -0.002680 -0.000324 0.000025 0.002779 0.010430 -0.000227 8 H 0.003805 0.000036 -0.000201 0.000037 -0.000346 -0.000004 9 C -0.040943 -0.002652 -0.003050 0.003867 0.002633 -0.000128 10 H -0.003296 -0.000343 0.003260 0.000026 0.000023 -0.000014 11 H -0.003521 0.002938 -0.000391 -0.000024 -0.000100 0.000004 12 H 0.004033 0.000009 0.000016 -0.000183 0.000037 0.000002 13 C 4.945241 0.390916 0.387142 0.386988 -0.002818 0.001278 14 H 0.390916 0.497141 -0.023362 -0.020698 0.000384 -0.000005 15 H 0.387142 -0.023362 0.516503 -0.023710 -0.000616 -0.000041 16 H 0.386988 -0.020698 -0.023710 0.485750 0.014252 -0.000464 17 O -0.002818 0.000384 -0.000616 0.014252 8.057512 0.297141 18 H 0.001278 -0.000005 -0.000041 -0.000464 0.297141 0.372454 Mulliken charges: 1 1 N -0.397502 2 C 0.179813 3 H 0.171661 4 H 0.159123 5 C -0.201177 6 H 0.176534 7 H 0.204931 8 H 0.175118 9 C -0.200583 10 H 0.177032 11 H 0.183634 12 H 0.180860 13 C -0.205153 14 H 0.181296 15 H 0.169119 16 H 0.189990 17 O -0.501901 18 H 0.357206 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397502 2 C 0.510597 5 C 0.355405 9 C 0.340942 13 C 0.335252 17 O -0.144695 Electronic spatial extent (au): = 1237.5482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3969 Y= -8.9199 Z= 1.3515 Tot= 9.3347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3481 YY= -11.8739 ZZ= -29.7702 XY= 2.8674 XZ= 2.9105 YZ= -5.0807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6840 YY= 11.7902 ZZ= -6.1061 XY= 2.8674 XZ= 2.9105 YZ= -5.0807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0448 YYY= 125.2476 ZZZ= -0.5639 XYY= 6.8275 XXY= 52.2514 XXZ= 4.9258 XZZ= 8.3705 YZZ= 54.7473 YYZ= 18.0720 XYZ= -10.4127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.3943 YYYY= -730.1879 ZZZZ= -178.0499 XXXY= -6.9674 XXXZ= 8.3909 YYYX= -30.1585 YYYZ= -61.9865 ZZZX= 0.3292 ZZZY= 0.6528 XXYY= -172.0832 XXZZ= -75.1768 YYZZ= -164.3439 XXYZ= -17.5952 YYXZ= 36.0410 ZZXY= -4.1319 N-N= 2.863816264646D+02 E-N=-1.234901149866D+03 KE= 2.866525419471D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.009003727 0.007019489 0.001398680 2 6 0.006774124 0.001698292 0.006407786 3 1 0.004766529 0.000780933 0.000233169 4 1 0.000432481 -0.000214959 -0.002548792 5 6 -0.000426018 -0.000735362 0.000674660 6 1 0.000159006 0.000108187 -0.000096258 7 1 0.000253614 -0.000021410 -0.000033323 8 1 0.000027782 0.000005133 -0.000054190 9 6 0.000496435 0.001677037 -0.000103264 10 1 -0.000214005 -0.000022344 0.000049039 11 1 -0.000750036 -0.000170473 -0.000155527 12 1 -0.000074083 -0.000090520 -0.000016460 13 6 -0.001504940 -0.000895299 -0.001960167 14 1 0.000487350 0.000024055 0.000500922 15 1 -0.000628460 0.000237979 0.000391993 16 1 -0.000179586 0.001069798 -0.000669754 17 8 -0.001069130 -0.010437600 -0.002160297 18 1 0.000452664 -0.000032936 -0.001858220 ------------------------------------------------------------------- Cartesian Forces: Max 0.010437600 RMS 0.002671263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018241302 RMS 0.002782455 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00230 0.00284 0.01870 Eigenvalues --- 0.04649 0.04725 0.04861 0.05702 0.05802 Eigenvalues --- 0.05877 0.05877 0.05888 0.05904 0.05904 Eigenvalues --- 0.06406 0.10511 0.13439 0.14302 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22054 0.30316 0.31086 0.31086 0.31713 Eigenvalues --- 0.33944 0.33944 0.34752 0.34752 0.34759 Eigenvalues --- 0.34759 0.34834 0.34844 0.34844 0.35081 Eigenvalues --- 0.35081 0.47924 0.53892 RFO step: Lambda=-3.58506892D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05206365 RMS(Int)= 0.00144102 Iteration 2 RMS(Cart)= 0.00212555 RMS(Int)= 0.00045483 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00045483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87337 0.01148 0.00000 0.03742 0.03742 2.91079 R2 2.85848 -0.00070 0.00000 -0.00222 -0.00222 2.85626 R3 2.84672 0.00052 0.00000 0.00164 0.00164 2.84836 R4 2.85848 -0.00182 0.00000 -0.00579 -0.00579 2.85269 R5 2.07425 -0.00234 0.00000 -0.00682 -0.00682 2.06743 R6 2.07425 -0.00216 0.00000 -0.00629 -0.00629 2.06796 R7 2.62020 -0.00117 0.00000 -0.00242 -0.00242 2.61778 R8 2.05928 0.00005 0.00000 0.00014 0.00014 2.05942 R9 2.05543 0.00025 0.00000 0.00072 0.00072 2.05615 R10 2.06079 0.00003 0.00000 0.00009 0.00009 2.06088 R11 2.06069 0.00012 0.00000 0.00034 0.00034 2.06103 R12 2.05945 0.00009 0.00000 0.00025 0.00025 2.05970 R13 2.06068 0.00008 0.00000 0.00023 0.00023 2.06091 R14 2.05928 -0.00015 0.00000 -0.00043 -0.00043 2.05886 R15 2.06079 0.00043 0.00000 0.00123 0.00123 2.06202 R16 2.05543 -0.00021 0.00000 -0.00060 -0.00060 2.05483 R17 1.82830 -0.00134 0.00000 -0.00247 -0.00247 1.82583 A1 1.91343 -0.00106 0.00000 -0.00869 -0.00867 1.90476 A2 1.89304 0.00036 0.00000 0.00480 0.00477 1.89780 A3 1.91342 0.00123 0.00000 0.01434 0.01434 1.92776 A4 1.91586 0.00029 0.00000 -0.00397 -0.00398 1.91188 A5 1.91211 -0.00001 0.00000 -0.00242 -0.00241 1.90970 A6 1.91586 -0.00080 0.00000 -0.00398 -0.00404 1.91182 A7 1.85716 -0.00387 0.00000 -0.01971 -0.01839 1.83876 A8 1.85715 -0.00295 0.00000 0.00985 0.00829 1.86543 A9 1.85224 0.01824 0.00000 0.08626 0.08555 1.93778 A10 1.91626 0.00173 0.00000 -0.00714 -0.00755 1.90871 A11 1.98532 -0.00867 0.00000 -0.06857 -0.06815 1.91717 A12 1.98530 -0.00355 0.00000 0.00670 0.00403 1.98934 A13 1.89117 0.00026 0.00000 0.00181 0.00181 1.89298 A14 1.89480 -0.00004 0.00000 -0.00051 -0.00051 1.89429 A15 1.89640 0.00004 0.00000 0.00030 0.00030 1.89670 A16 1.93534 -0.00013 0.00000 -0.00091 -0.00091 1.93443 A17 1.92146 -0.00008 0.00000 0.00007 0.00007 1.92152 A18 1.92376 -0.00005 0.00000 -0.00071 -0.00071 1.92305 A19 1.90511 0.00010 0.00000 0.00048 0.00048 1.90559 A20 1.89472 0.00114 0.00000 0.00765 0.00764 1.90236 A21 1.90511 -0.00018 0.00000 -0.00168 -0.00168 1.90343 A22 1.91701 -0.00045 0.00000 -0.00151 -0.00152 1.91548 A23 1.92452 -0.00014 0.00000 -0.00224 -0.00224 1.92228 A24 1.91701 -0.00045 0.00000 -0.00252 -0.00252 1.91449 A25 1.89117 0.00077 0.00000 0.00271 0.00271 1.89389 A26 1.89640 0.00018 0.00000 0.00280 0.00280 1.89920 A27 1.89479 -0.00018 0.00000 -0.00084 -0.00085 1.89394 A28 1.92146 -0.00052 0.00000 -0.00373 -0.00373 1.91772 A29 1.93534 -0.00072 0.00000 -0.00793 -0.00793 1.92741 A30 1.92376 0.00051 0.00000 0.00716 0.00715 1.93091 A31 1.92887 0.00180 0.00000 0.01098 0.01098 1.93985 D1 -1.07024 0.00031 0.00000 -0.01599 -0.01600 -1.08624 D2 -3.11306 0.00160 0.00000 -0.00306 -0.00247 -3.11553 D3 1.04995 -0.00227 0.00000 -0.06103 -0.06165 0.98830 D4 1.02153 0.00025 0.00000 -0.02305 -0.02308 0.99845 D5 -1.02129 0.00154 0.00000 -0.01012 -0.00954 -1.03084 D6 -3.14147 -0.00233 0.00000 -0.06809 -0.06873 3.07299 D7 3.11329 0.00021 0.00000 -0.01653 -0.01648 3.09680 D8 1.07047 0.00150 0.00000 -0.00360 -0.00295 1.06751 D9 -1.04971 -0.00236 0.00000 -0.06157 -0.06213 -1.11184 D10 -3.12771 -0.00023 0.00000 0.00084 0.00085 -3.12686 D11 -1.02442 -0.00025 0.00000 0.00052 0.00052 -1.02389 D12 1.06796 -0.00032 0.00000 -0.00045 -0.00045 1.06752 D13 1.07772 -0.00020 0.00000 0.00268 0.00266 1.08038 D14 -3.10217 -0.00022 0.00000 0.00235 0.00233 -3.09984 D15 -1.00979 -0.00028 0.00000 0.00138 0.00136 -1.00843 D16 -1.02725 0.00061 0.00000 0.01158 0.01159 -1.01566 D17 1.07604 0.00059 0.00000 0.01125 0.01126 1.08730 D18 -3.11477 0.00053 0.00000 0.01028 0.01029 -3.10447 D19 1.05229 0.00063 0.00000 0.01502 0.01501 1.06730 D20 3.14156 0.00082 0.00000 0.01800 0.01799 -3.12363 D21 -1.05236 0.00084 0.00000 0.01849 0.01848 -1.03387 D22 -3.14065 -0.00027 0.00000 0.00502 0.00500 -3.13565 D23 -1.05138 -0.00009 0.00000 0.00799 0.00798 -1.04340 D24 1.03789 -0.00006 0.00000 0.00849 0.00847 1.04636 D25 -1.03795 -0.00061 0.00000 -0.00297 -0.00295 -1.04090 D26 1.05132 -0.00042 0.00000 0.00001 0.00003 1.05135 D27 3.14059 -0.00039 0.00000 0.00050 0.00052 3.14112 D28 3.12765 -0.00047 0.00000 0.00909 0.00910 3.13675 D29 -1.06802 -0.00055 0.00000 0.00779 0.00779 -1.06022 D30 1.02437 0.00006 0.00000 0.01755 0.01756 1.04193 D31 1.02719 0.00008 0.00000 0.01239 0.01239 1.03958 D32 3.11471 0.00000 0.00000 0.01108 0.01108 3.12579 D33 -1.07610 0.00061 0.00000 0.02084 0.02085 -1.05525 D34 -1.07779 0.00023 0.00000 0.02129 0.02128 -1.05651 D35 1.00973 0.00015 0.00000 0.01998 0.01997 1.02970 D36 3.10211 0.00076 0.00000 0.02975 0.02974 3.13185 D37 2.07432 0.00184 0.00000 0.04992 0.05124 2.12557 D38 -2.17304 0.00403 0.00000 0.04353 0.04215 -2.13088 D39 0.03851 -0.00425 0.00000 -0.02072 -0.02066 0.01785 Item Value Threshold Converged? Maximum Force 0.018241 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.276980 0.001800 NO RMS Displacement 0.051803 0.001200 NO Predicted change in Energy=-1.882585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.482928 -1.642101 0.015655 2 6 0 0.039009 -3.091289 0.020837 3 1 0 -0.389987 -3.556868 -0.871413 4 1 0 -0.370295 -3.573276 0.913972 5 6 0 0.024129 -0.937304 -1.221552 6 1 0 -0.338746 0.090195 -1.206508 7 1 0 1.111845 -0.963746 -1.213375 8 1 0 -0.358274 -1.456897 -2.100831 9 6 0 -1.989848 -1.670290 -0.002026 10 1 0 -2.349395 -2.174501 0.895756 11 1 0 -2.363626 -0.646681 -0.024254 12 1 0 -2.325627 -2.203539 -0.892127 13 6 0 -0.006117 -0.905316 1.243917 14 1 0 -0.388086 0.114317 1.205701 15 1 0 -0.390776 -1.412633 2.130102 16 1 0 1.081252 -0.903543 1.245119 17 8 0 1.422047 -3.121736 -0.051612 18 1 0 1.800609 -3.586531 0.706132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.540321 0.000000 3 H 2.112312 1.094034 0.000000 4 H 2.132860 1.094317 1.785568 0.000000 5 C 1.511466 2.486645 2.675108 3.415315 0.000000 6 H 2.124928 3.430876 3.662783 4.233018 1.089798 7 H 2.124613 2.683411 3.016077 3.678585 1.088068 8 H 2.128228 2.707498 2.433588 3.683509 1.090569 9 C 1.507287 2.477099 2.621939 2.661457 2.465891 10 H 2.131132 2.703785 2.978775 2.423579 3.412809 11 H 2.128257 3.427943 3.616920 3.663139 2.686887 12 H 2.129512 2.685722 2.361912 2.993575 2.689466 13 C 1.509578 2.505282 3.413606 2.712840 2.465862 14 H 2.123725 3.444158 4.218057 3.699157 2.677197 15 H 2.128857 2.729762 3.688745 2.479470 3.410524 16 H 2.122194 2.715027 3.699242 3.056816 2.683863 17 O 2.413043 1.385270 2.035899 2.085361 2.845115 18 H 3.077679 1.954003 2.699674 2.180871 3.726963 6 7 8 9 10 6 H 0.000000 7 H 1.793056 0.000000 8 H 1.787089 1.786625 0.000000 9 C 2.697447 3.403978 2.666937 0.000000 10 H 3.686607 4.230194 3.668658 1.090649 0.000000 11 H 2.457814 3.686928 2.998342 1.089945 1.783495 12 H 3.050860 3.668310 2.426709 1.090588 1.788276 13 C 2.665758 2.700284 3.408166 2.464294 2.687563 14 H 2.412834 3.043672 3.660977 2.684970 3.030096 15 H 3.659805 3.692995 4.231290 2.677571 2.437261 16 H 3.002397 2.459422 3.684267 3.402194 3.675150 17 O 3.840661 2.470393 3.184420 3.708124 4.002316 18 H 4.664048 3.322334 4.132210 4.305929 4.387746 11 12 13 14 15 11 H 0.000000 12 H 1.782821 0.000000 13 C 2.689423 3.410013 0.000000 14 H 2.448401 3.677961 1.089501 0.000000 15 H 3.019945 3.674649 1.091173 1.784966 0.000000 16 H 3.680281 4.226658 1.087371 1.787889 1.791434 17 O 4.523048 3.949002 2.937783 3.915285 3.311682 18 H 5.149469 4.636046 3.277558 4.328537 3.399367 16 17 18 16 H 0.000000 17 O 2.591917 0.000000 18 H 2.829560 0.966188 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5613625 2.6559354 2.6505007 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.3143388673 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.026923 -0.014192 0.002142 Rot= 0.999993 -0.000785 -0.001640 0.003171 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.393851284 A.U. after 13 cycles NFock= 13 Conv=0.26D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001041706 0.003141592 0.001276473 2 6 0.002742646 -0.007119935 -0.001991131 3 1 -0.001620356 0.001440900 -0.000692570 4 1 -0.000334840 0.001666948 0.000552870 5 6 0.000151413 -0.000951134 0.000369419 6 1 0.000193051 0.000113447 -0.000062066 7 1 0.000380511 -0.000140582 -0.000163124 8 1 0.000204979 0.000056135 -0.000054916 9 6 0.000682742 -0.002335416 -0.000129772 10 1 -0.000073014 -0.000085946 0.000052469 11 1 0.000699821 0.000176808 0.000007022 12 1 -0.000108591 -0.000092545 0.000104758 13 6 -0.000442122 -0.002177198 -0.001140048 14 1 0.000367163 0.000326758 0.000213410 15 1 0.000255637 0.000150654 -0.000033731 16 1 0.001077021 -0.000201095 0.000152135 17 8 -0.005077242 0.004384751 0.000410696 18 1 -0.000140525 0.001645857 0.001128104 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119935 RMS 0.001655597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010336104 RMS 0.001620332 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.01D-04 DEPred=-1.88D-03 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.93D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00236 0.00284 0.01914 Eigenvalues --- 0.04599 0.04737 0.04868 0.05582 0.05809 Eigenvalues --- 0.05841 0.05865 0.05878 0.05890 0.05895 Eigenvalues --- 0.06396 0.11740 0.13772 0.14305 0.14512 Eigenvalues --- 0.15923 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.27791 0.30463 0.31086 0.31504 0.32585 Eigenvalues --- 0.33868 0.34002 0.34752 0.34754 0.34759 Eigenvalues --- 0.34761 0.34834 0.34844 0.34847 0.35080 Eigenvalues --- 0.35282 0.49087 0.53880 RFO step: Lambda=-3.35276888D-04 EMin= 2.29871800D-03 Quartic linear search produced a step of -0.38241. Iteration 1 RMS(Cart)= 0.04339370 RMS(Int)= 0.00097783 Iteration 2 RMS(Cart)= 0.00146128 RMS(Int)= 0.00012781 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00012781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91079 -0.00340 -0.01431 0.01011 -0.00420 2.90659 R2 2.85626 -0.00019 0.00085 -0.00139 -0.00054 2.85571 R3 2.84836 -0.00116 -0.00063 -0.00151 -0.00214 2.84622 R4 2.85269 -0.00119 0.00221 -0.00500 -0.00279 2.84990 R5 2.06743 0.00059 0.00261 -0.00205 0.00056 2.06799 R6 2.06796 -0.00016 0.00240 -0.00316 -0.00076 2.06720 R7 2.61778 -0.00542 0.00093 -0.00811 -0.00719 2.61059 R8 2.05942 0.00004 -0.00005 0.00014 0.00008 2.05950 R9 2.05615 0.00038 -0.00027 0.00100 0.00073 2.05688 R10 2.06088 -0.00005 -0.00003 -0.00006 -0.00009 2.06079 R11 2.06103 0.00011 -0.00013 0.00035 0.00022 2.06124 R12 2.05970 -0.00007 -0.00009 -0.00002 -0.00011 2.05958 R13 2.06091 -0.00001 -0.00009 0.00009 0.00000 2.06092 R14 2.05886 0.00017 0.00016 0.00011 0.00027 2.05913 R15 2.06202 -0.00019 -0.00047 0.00023 -0.00024 2.06178 R16 2.05483 0.00108 0.00023 0.00162 0.00185 2.05669 R17 1.82583 0.00004 0.00095 -0.00110 -0.00015 1.82568 A1 1.90476 -0.00004 0.00332 -0.00844 -0.00513 1.89963 A2 1.89780 -0.00037 -0.00182 -0.00122 -0.00299 1.89481 A3 1.92776 -0.00096 -0.00548 -0.00423 -0.00970 1.91806 A4 1.91188 0.00040 0.00152 0.00641 0.00790 1.91978 A5 1.90970 -0.00001 0.00092 0.00062 0.00144 1.91114 A6 1.91182 0.00098 0.00155 0.00689 0.00842 1.92024 A7 1.83876 0.00132 0.00703 -0.00612 0.00052 1.83928 A8 1.86543 0.00063 -0.00317 -0.00543 -0.00813 1.85731 A9 1.93778 -0.01034 -0.03272 0.00653 -0.02602 1.91176 A10 1.90871 0.00011 0.00289 0.00718 0.01015 1.91886 A11 1.91717 0.00449 0.02606 -0.00859 0.01725 1.93442 A12 1.98934 0.00354 -0.00154 0.00573 0.00487 1.99421 A13 1.89298 0.00024 -0.00069 0.00203 0.00134 1.89432 A14 1.89429 0.00000 0.00019 -0.00052 -0.00033 1.89396 A15 1.89670 0.00020 -0.00011 0.00088 0.00076 1.89746 A16 1.93443 -0.00011 0.00035 -0.00082 -0.00048 1.93396 A17 1.92152 -0.00009 -0.00003 0.00031 0.00028 1.92180 A18 1.92305 -0.00022 0.00027 -0.00179 -0.00152 1.92153 A19 1.90559 0.00019 -0.00018 0.00107 0.00089 1.90647 A20 1.90236 -0.00113 -0.00292 -0.00135 -0.00427 1.89810 A21 1.90343 0.00034 0.00064 0.00087 0.00151 1.90494 A22 1.91548 0.00037 0.00058 0.00015 0.00074 1.91622 A23 1.92228 -0.00014 0.00086 -0.00075 0.00010 1.92238 A24 1.91449 0.00035 0.00096 0.00002 0.00098 1.91547 A25 1.89389 0.00065 -0.00104 0.00436 0.00332 1.89721 A26 1.89920 0.00021 -0.00107 0.00194 0.00087 1.90007 A27 1.89394 -0.00017 0.00032 -0.00159 -0.00127 1.89268 A28 1.91772 -0.00020 0.00143 -0.00127 0.00015 1.91788 A29 1.92741 -0.00024 0.00303 -0.00425 -0.00121 1.92619 A30 1.93091 -0.00022 -0.00273 0.00098 -0.00175 1.92915 A31 1.93985 -0.00049 -0.00420 0.00300 -0.00120 1.93865 D1 -1.08624 -0.00004 0.00612 0.06240 0.06850 -1.01773 D2 -3.11553 -0.00108 0.00094 0.05959 0.06041 -3.05512 D3 0.98830 0.00066 0.02358 0.05198 0.07574 1.06404 D4 0.99845 0.00020 0.00882 0.06450 0.07329 1.07175 D5 -1.03084 -0.00085 0.00365 0.06169 0.06520 -0.96564 D6 3.07299 0.00090 0.02628 0.05407 0.08053 -3.12966 D7 3.09680 0.00058 0.00630 0.06962 0.07587 -3.11051 D8 1.06751 -0.00046 0.00113 0.06680 0.06777 1.13529 D9 -1.11184 0.00129 0.02376 0.05919 0.08311 -1.02873 D10 -3.12686 0.00042 -0.00033 0.00998 0.00966 -3.11720 D11 -1.02389 0.00042 -0.00020 0.00988 0.00968 -1.01422 D12 1.06752 0.00027 0.00017 0.00793 0.00810 1.07561 D13 1.08038 0.00066 -0.00102 0.01271 0.01171 1.09209 D14 -3.09984 0.00066 -0.00089 0.01261 0.01173 -3.08811 D15 -1.00843 0.00051 -0.00052 0.01066 0.01015 -0.99828 D16 -1.01566 -0.00079 -0.00443 -0.00004 -0.00448 -1.02014 D17 1.08730 -0.00079 -0.00431 -0.00015 -0.00446 1.08284 D18 -3.10447 -0.00093 -0.00394 -0.00209 -0.00604 -3.11051 D19 1.06730 -0.00015 -0.00574 -0.00061 -0.00635 1.06095 D20 -3.12363 -0.00026 -0.00688 -0.00060 -0.00748 -3.13112 D21 -1.03387 -0.00031 -0.00707 -0.00086 -0.00793 -1.04180 D22 -3.13565 -0.00019 -0.00191 -0.00781 -0.00974 3.13779 D23 -1.04340 -0.00030 -0.00305 -0.00780 -0.01087 -1.05427 D24 1.04636 -0.00034 -0.00324 -0.00807 -0.01132 1.03504 D25 -1.04090 0.00066 0.00113 0.00113 0.00227 -1.03863 D26 1.05135 0.00054 -0.00001 0.00114 0.00114 1.05249 D27 3.14112 0.00050 -0.00020 0.00088 0.00069 -3.14138 D28 3.13675 -0.00025 -0.00348 -0.04440 -0.04788 3.08888 D29 -1.06022 0.00000 -0.00298 -0.04227 -0.04525 -1.10547 D30 1.04193 -0.00024 -0.00672 -0.04089 -0.04760 0.99432 D31 1.03958 0.00040 -0.00474 -0.03172 -0.03646 1.00312 D32 3.12579 0.00066 -0.00424 -0.02960 -0.03383 3.09196 D33 -1.05525 0.00041 -0.00797 -0.02822 -0.03619 -1.09144 D34 -1.05651 -0.00069 -0.00814 -0.04418 -0.05233 -1.10884 D35 1.02970 -0.00043 -0.00764 -0.04206 -0.04970 0.98000 D36 3.13185 -0.00068 -0.01137 -0.04068 -0.05206 3.07979 D37 2.12557 -0.00199 -0.01960 -0.02664 -0.04667 2.07890 D38 -2.13088 -0.00376 -0.01612 -0.03546 -0.05125 -2.18213 D39 0.01785 0.00238 0.00790 -0.02850 -0.02049 -0.00265 Item Value Threshold Converged? Maximum Force 0.010336 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.178236 0.001800 NO RMS Displacement 0.043519 0.001200 NO Predicted change in Energy=-3.939021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.486693 -1.643661 0.007661 2 6 0 0.037962 -3.089497 0.000614 3 1 0 -0.339647 -3.530820 -0.926859 4 1 0 -0.415919 -3.587278 0.862507 5 6 0 0.010719 -0.937960 -1.232591 6 1 0 -0.342967 0.092652 -1.210181 7 1 0 1.098583 -0.973390 -1.237625 8 1 0 -0.384947 -1.451193 -2.109675 9 6 0 -1.992410 -1.679939 0.010669 10 1 0 -2.337627 -2.194771 0.908187 11 1 0 -2.367562 -0.656672 0.004853 12 1 0 -2.339322 -2.204680 -0.880221 13 6 0 0.014845 -0.921644 1.233028 14 1 0 -0.322860 0.113507 1.191319 15 1 0 -0.391307 -1.409041 2.120645 16 1 0 1.102311 -0.965339 1.237423 17 8 0 1.419336 -3.079734 0.013289 18 1 0 1.762691 -3.522281 0.800450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538101 0.000000 3 H 2.111000 1.094331 0.000000 4 H 2.124480 1.093917 1.791880 0.000000 5 C 1.511178 2.480050 2.634227 3.404458 0.000000 6 H 2.125695 3.425960 3.634533 4.224125 1.089842 7 H 2.124406 2.671341 2.950513 3.679223 1.088453 8 H 2.128500 2.704850 2.392897 3.660285 1.090521 9 C 1.506157 2.471713 2.652611 2.617039 2.471589 10 H 2.130874 2.695857 3.023961 2.373630 3.417196 11 H 2.124106 3.421287 3.638854 3.623938 2.695665 12 H 2.129627 2.685191 2.399901 2.940775 2.692849 13 C 1.508102 2.493785 3.405668 2.725518 2.465676 14 H 2.124977 3.436161 4.215220 3.716529 2.663117 15 H 2.128109 2.739112 3.713744 2.515598 3.409946 16 H 2.120700 2.678541 3.653088 3.052892 2.700609 17 O 2.386479 1.381466 2.044841 2.084930 2.850195 18 H 3.036026 1.949802 2.720936 2.180463 3.725772 6 7 8 9 10 6 H 0.000000 7 H 1.793116 0.000000 8 H 1.787263 1.785953 0.000000 9 C 2.711681 3.407593 2.670604 0.000000 10 H 3.701142 4.231290 3.670607 1.090763 0.000000 11 H 2.477252 3.695704 3.005538 1.089885 1.784000 12 H 3.061379 3.669197 2.428761 1.090590 1.788436 13 C 2.669475 2.698387 3.407920 2.469463 2.694531 14 H 2.401674 3.016888 3.653587 2.719886 3.076946 15 H 3.654015 3.699668 4.230536 2.662502 2.423962 16 H 3.032975 2.475064 3.694734 3.404831 3.667843 17 O 3.829702 2.470699 3.227159 3.687742 3.962167 18 H 4.641570 3.330410 4.167803 4.256614 4.311205 11 12 13 14 15 11 H 0.000000 12 H 1.783391 0.000000 13 C 2.693416 3.413811 0.000000 14 H 2.486300 3.705589 1.089643 0.000000 15 H 2.991358 3.665107 1.091045 1.785073 0.000000 16 H 3.695203 4.226727 1.088352 1.788056 1.791046 17 O 4.495764 3.961261 2.849159 3.823583 3.242004 18 H 5.089566 4.624634 3.163131 4.209661 3.293691 16 17 18 16 H 0.000000 17 O 2.463671 0.000000 18 H 2.676752 0.966107 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5586318 2.6907817 2.6867303 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1204482830 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= -0.015703 0.007157 -0.004074 Rot= 0.999995 0.002045 0.001450 -0.002099 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394296934 A.U. after 12 cycles NFock= 12 Conv=0.42D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000597024 0.002312344 0.000773142 2 6 0.002253762 -0.002543980 0.000186747 3 1 -0.000293004 0.000362835 -0.000088927 4 1 0.000082414 0.000073544 0.000188978 5 6 -0.000221184 -0.000306292 0.000460149 6 1 0.000203186 0.000102815 -0.000152744 7 1 0.000240228 0.000008948 0.000089686 8 1 -0.000035926 0.000109110 -0.000020087 9 6 0.000735604 -0.000103684 -0.000337769 10 1 0.000065026 0.000121099 -0.000010944 11 1 -0.000031121 0.000096953 -0.000124074 12 1 0.000021377 -0.000119259 -0.000012115 13 6 -0.000404949 -0.000803250 -0.000427225 14 1 -0.000126885 0.000069514 0.000147324 15 1 0.000108637 -0.000012124 0.000060168 16 1 -0.000015442 0.000238819 -0.000125858 17 8 -0.002177119 -0.000521545 -0.001176718 18 1 0.000192419 0.000914154 0.000570268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543980 RMS 0.000721530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986466 RMS 0.000379224 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.46D-04 DEPred=-3.94D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1473D-01 Trust test= 1.13D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00282 0.00360 0.01501 Eigenvalues --- 0.04581 0.04714 0.04904 0.05678 0.05801 Eigenvalues --- 0.05861 0.05864 0.05869 0.05876 0.05893 Eigenvalues --- 0.06382 0.11117 0.13627 0.14308 0.14501 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16113 Eigenvalues --- 0.25642 0.30227 0.31085 0.31613 0.32234 Eigenvalues --- 0.33910 0.34007 0.34752 0.34754 0.34758 Eigenvalues --- 0.34766 0.34836 0.34844 0.34845 0.35070 Eigenvalues --- 0.35301 0.46576 0.53890 RFO step: Lambda=-3.51968402D-04 EMin= 2.27445148D-03 Quartic linear search produced a step of -0.08264. Iteration 1 RMS(Cart)= 0.03635359 RMS(Int)= 0.00099518 Iteration 2 RMS(Cart)= 0.00109050 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90659 0.00163 0.00035 0.00586 0.00621 2.91279 R2 2.85571 -0.00029 0.00004 -0.00130 -0.00126 2.85445 R3 2.84622 -0.00079 0.00018 -0.00318 -0.00300 2.84322 R4 2.84990 -0.00067 0.00023 -0.00389 -0.00366 2.84624 R5 2.06799 0.00003 -0.00005 -0.00024 -0.00028 2.06770 R6 2.06720 0.00008 0.00006 -0.00076 -0.00070 2.06651 R7 2.61059 -0.00199 0.00059 -0.00767 -0.00708 2.60351 R8 2.05950 0.00003 -0.00001 0.00013 0.00012 2.05963 R9 2.05688 0.00024 -0.00006 0.00105 0.00099 2.05787 R10 2.06079 -0.00002 0.00001 -0.00010 -0.00009 2.06070 R11 2.06124 -0.00009 -0.00002 -0.00007 -0.00009 2.06115 R12 2.05958 0.00010 0.00001 0.00022 0.00023 2.05981 R13 2.06092 0.00006 0.00000 0.00018 0.00018 2.06109 R14 2.05913 0.00010 -0.00002 0.00036 0.00033 2.05946 R15 2.06178 0.00001 0.00002 0.00002 0.00004 2.06181 R16 2.05669 -0.00003 -0.00015 0.00087 0.00071 2.05740 R17 1.82568 0.00011 0.00001 -0.00012 -0.00010 1.82558 A1 1.89963 -0.00007 0.00042 -0.00481 -0.00438 1.89525 A2 1.89481 -0.00004 0.00025 -0.00168 -0.00143 1.89338 A3 1.91806 0.00002 0.00080 -0.00371 -0.00291 1.91515 A4 1.91978 0.00003 -0.00065 0.00399 0.00333 1.92311 A5 1.91114 0.00000 -0.00012 0.00075 0.00061 1.91175 A6 1.92024 0.00007 -0.00070 0.00532 0.00462 1.92486 A7 1.83928 0.00013 -0.00004 -0.00219 -0.00225 1.83703 A8 1.85731 0.00001 0.00067 -0.00427 -0.00358 1.85373 A9 1.91176 -0.00115 0.00215 -0.01121 -0.00906 1.90270 A10 1.91886 0.00007 -0.00084 0.00678 0.00593 1.92480 A11 1.93442 0.00026 -0.00143 0.00290 0.00144 1.93586 A12 1.99421 0.00061 -0.00040 0.00672 0.00631 2.00052 A13 1.89432 0.00036 -0.00011 0.00286 0.00275 1.89707 A14 1.89396 -0.00019 0.00003 -0.00149 -0.00146 1.89250 A15 1.89746 0.00009 -0.00006 0.00112 0.00105 1.89851 A16 1.93396 -0.00014 0.00004 -0.00155 -0.00151 1.93245 A17 1.92180 -0.00015 -0.00002 -0.00019 -0.00022 1.92159 A18 1.92153 0.00005 0.00013 -0.00066 -0.00053 1.92100 A19 1.90647 -0.00005 -0.00007 0.00025 0.00018 1.90665 A20 1.89810 0.00001 0.00035 -0.00145 -0.00110 1.89700 A21 1.90494 -0.00005 -0.00012 0.00030 0.00017 1.90511 A22 1.91622 0.00003 -0.00006 0.00053 0.00047 1.91669 A23 1.92238 0.00004 -0.00001 0.00000 -0.00001 1.92238 A24 1.91547 0.00002 -0.00008 0.00035 0.00027 1.91574 A25 1.89721 0.00008 -0.00027 0.00226 0.00198 1.89919 A26 1.90007 0.00011 -0.00007 0.00152 0.00144 1.90151 A27 1.89268 -0.00001 0.00010 -0.00076 -0.00065 1.89202 A28 1.91788 -0.00010 -0.00001 -0.00088 -0.00090 1.91698 A29 1.92619 -0.00008 0.00010 -0.00219 -0.00209 1.92410 A30 1.92915 0.00000 0.00014 0.00015 0.00030 1.92945 A31 1.93865 0.00032 0.00010 0.00212 0.00222 1.94087 D1 -1.01773 -0.00017 -0.00566 -0.06541 -0.07107 -1.08881 D2 -3.05512 -0.00031 -0.00499 -0.07015 -0.07514 -3.13026 D3 1.06404 -0.00038 -0.00626 -0.06899 -0.07524 0.98880 D4 1.07175 -0.00020 -0.00606 -0.06437 -0.07044 1.00131 D5 -0.96564 -0.00034 -0.00539 -0.06912 -0.07450 -1.04015 D6 -3.12966 -0.00041 -0.00666 -0.06795 -0.07460 3.07892 D7 -3.11051 -0.00013 -0.00627 -0.06114 -0.06741 3.10526 D8 1.13529 -0.00028 -0.00560 -0.06588 -0.07148 1.06380 D9 -1.02873 -0.00034 -0.00687 -0.06471 -0.07158 -1.10031 D10 -3.11720 0.00006 -0.00080 0.01773 0.01693 -3.10027 D11 -1.01422 -0.00001 -0.00080 0.01666 0.01586 -0.99836 D12 1.07561 -0.00001 -0.00067 0.01564 0.01497 1.09058 D13 1.09209 0.00014 -0.00097 0.02032 0.01935 1.11144 D14 -3.08811 0.00007 -0.00097 0.01925 0.01828 -3.06983 D15 -0.99828 0.00006 -0.00084 0.01823 0.01739 -0.98088 D16 -1.02014 0.00004 0.00037 0.01073 0.01111 -1.00903 D17 1.08284 -0.00003 0.00037 0.00967 0.01004 1.09288 D18 -3.11051 -0.00003 0.00050 0.00865 0.00915 -3.10136 D19 1.06095 0.00010 0.00052 0.01918 0.01971 1.08065 D20 -3.13112 0.00012 0.00062 0.01911 0.01973 -3.11139 D21 -1.04180 0.00012 0.00066 0.01885 0.01950 -1.02230 D22 3.13779 0.00001 0.00080 0.01467 0.01547 -3.12992 D23 -1.05427 0.00003 0.00090 0.01459 0.01549 -1.03878 D24 1.03504 0.00002 0.00094 0.01433 0.01526 1.05030 D25 -1.03863 0.00007 -0.00019 0.02155 0.02136 -1.01726 D26 1.05249 0.00008 -0.00009 0.02148 0.02138 1.07388 D27 -3.14138 0.00008 -0.00006 0.02121 0.02116 -3.12022 D28 3.08888 0.00007 0.00396 0.01680 0.02076 3.10964 D29 -1.10547 0.00007 0.00374 0.01795 0.02169 -1.08378 D30 0.99432 0.00013 0.00393 0.01858 0.02251 1.01683 D31 1.00312 0.00015 0.00301 0.02451 0.02752 1.03064 D32 3.09196 0.00014 0.00280 0.02565 0.02845 3.12041 D33 -1.09144 0.00020 0.00299 0.02628 0.02927 -1.06216 D34 -1.10884 0.00007 0.00432 0.01573 0.02005 -1.08879 D35 0.98000 0.00007 0.00411 0.01688 0.02098 1.00098 D36 3.07979 0.00013 0.00430 0.01750 0.02181 3.10160 D37 2.07890 -0.00062 0.00386 -0.04657 -0.04273 2.03617 D38 -2.18213 -0.00100 0.00423 -0.05422 -0.04999 -2.23212 D39 -0.00265 -0.00021 0.00169 -0.03751 -0.03580 -0.03844 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.131749 0.001800 NO RMS Displacement 0.036559 0.001200 NO Predicted change in Energy=-1.947829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491895 -1.644465 0.013142 2 6 0 0.028296 -3.095418 0.011065 3 1 0 -0.401273 -3.553964 -0.884724 4 1 0 -0.378119 -3.566727 0.910255 5 6 0 0.027061 -0.945101 -1.221046 6 1 0 -0.304765 0.092851 -1.199959 7 1 0 1.114538 -1.002100 -1.217485 8 1 0 -0.371047 -1.447944 -2.102972 9 6 0 -1.996033 -1.676994 -0.002331 10 1 0 -2.354149 -2.174030 0.900093 11 1 0 -2.367273 -0.652588 -0.032088 12 1 0 -2.333219 -2.217331 -0.887730 13 6 0 0.002337 -0.928878 1.242859 14 1 0 -0.346440 0.103191 1.212972 15 1 0 -0.395408 -1.428603 2.127448 16 1 0 1.090654 -0.958843 1.243916 17 8 0 1.404264 -3.078911 -0.056430 18 1 0 1.797656 -3.465886 0.736508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.541384 0.000000 3 H 2.112004 1.094181 0.000000 4 H 2.124346 1.093548 1.795173 0.000000 5 C 1.510512 2.478298 2.665099 3.402872 0.000000 6 H 2.127181 3.426743 3.661686 4.225032 1.089907 7 H 2.123135 2.659179 2.986708 3.651385 1.088976 8 H 2.128654 2.709760 2.433180 3.683589 1.090474 9 C 1.504570 2.471845 2.616275 2.649821 2.472619 10 H 2.129579 2.704694 2.983875 2.417520 3.417551 11 H 2.122006 3.421700 3.606955 3.651979 2.689242 12 H 2.128432 2.675000 2.349258 2.979268 2.701961 13 C 1.506165 2.492365 3.403026 2.685818 2.464083 14 H 2.124865 3.437456 4.216411 3.682518 2.676353 15 H 2.127486 2.727064 3.686513 2.460373 3.409497 16 H 2.118807 2.685792 3.673093 3.011592 2.684671 17 O 2.378632 1.377721 2.042476 2.085505 2.793951 18 H 3.013780 1.947858 2.733394 2.185030 3.649847 6 7 8 9 10 6 H 0.000000 7 H 1.792665 0.000000 8 H 1.787141 1.786009 0.000000 9 C 2.725261 3.407013 2.665659 0.000000 10 H 3.707956 4.229579 3.671279 1.090716 0.000000 11 H 2.484661 3.694636 2.984304 1.090005 1.784354 12 H 3.090154 3.670498 2.432877 1.090683 1.788469 13 C 2.665634 2.701045 3.406381 2.470559 2.687176 14 H 2.413313 3.043558 3.660889 2.714254 3.051970 15 H 3.659874 3.694647 4.230535 2.675754 2.428730 16 H 3.004294 2.461897 3.684760 3.405366 3.669000 17 O 3.780015 2.396900 3.162296 3.678358 3.982388 18 H 4.564503 3.217915 4.103415 4.258885 4.351222 11 12 13 14 15 11 H 0.000000 12 H 1.783733 0.000000 13 C 2.704973 3.413846 0.000000 14 H 2.491012 3.707433 1.089819 0.000000 15 H 3.025566 3.669946 1.091065 1.784673 0.000000 16 H 3.698545 4.224999 1.088730 1.787208 1.791559 17 O 4.484654 3.924558 2.876837 3.847352 3.275921 18 H 5.084488 4.610984 3.148963 4.190761 3.300722 16 17 18 16 H 0.000000 17 O 2.506779 0.000000 18 H 2.653786 0.966053 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5604741 2.7040514 2.6988115 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4408852412 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.000008 -0.003664 0.007493 Rot= 0.999993 -0.003088 -0.001718 0.000970 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394420321 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000817459 0.000873481 -0.000109125 2 6 0.000848197 0.000436176 -0.000436443 3 1 0.000157578 0.000004777 -0.000010766 4 1 0.000016560 -0.000647769 -0.000013592 5 6 0.000124252 0.000403183 -0.000076596 6 1 -0.000231081 -0.000027094 0.000082654 7 1 -0.000516435 0.000099052 -0.000100895 8 1 -0.000077598 -0.000034565 -0.000022463 9 6 0.000387236 0.000673825 0.000039684 10 1 -0.000011465 -0.000019465 0.000039496 11 1 -0.000283318 -0.000022536 0.000044177 12 1 0.000045507 0.000099795 0.000033624 13 6 -0.000310843 -0.000269240 -0.000304931 14 1 0.000056318 0.000077115 0.000078661 15 1 0.000021467 0.000038703 0.000035009 16 1 -0.000051592 0.000244127 0.000030585 17 8 0.000254252 -0.002482912 0.000281261 18 1 0.000388424 0.000553347 0.000409661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482912 RMS 0.000461647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964132 RMS 0.000518368 Search for a local minimum. Step number 4 out of a maximum of 97 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 1 2 3 4 DE= -1.23D-04 DEPred=-1.95D-04 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4853D-01 7.5697D-01 Trust test= 6.33D-01 RLast= 2.52D-01 DXMaxT set to 7.57D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00226 0.00240 0.00279 0.00536 0.00792 Eigenvalues --- 0.04659 0.04923 0.05129 0.05795 0.05807 Eigenvalues --- 0.05847 0.05868 0.05870 0.05891 0.05928 Eigenvalues --- 0.06536 0.11057 0.13592 0.14412 0.14496 Eigenvalues --- 0.15675 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16106 0.16181 Eigenvalues --- 0.25851 0.29063 0.31094 0.31567 0.32668 Eigenvalues --- 0.33942 0.34236 0.34753 0.34754 0.34762 Eigenvalues --- 0.34766 0.34834 0.34843 0.34845 0.35140 Eigenvalues --- 0.35784 0.48682 0.53991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.93585978D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74192 0.25808 Iteration 1 RMS(Cart)= 0.02050871 RMS(Int)= 0.00030131 Iteration 2 RMS(Cart)= 0.00034030 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91279 0.00257 -0.00160 0.01558 0.01398 2.92677 R2 2.85445 0.00006 0.00032 -0.00140 -0.00108 2.85338 R3 2.84322 -0.00016 0.00077 -0.00364 -0.00286 2.84036 R4 2.84624 -0.00018 0.00094 -0.00520 -0.00425 2.84199 R5 2.06770 -0.00006 0.00007 -0.00093 -0.00086 2.06684 R6 2.06651 0.00026 0.00018 -0.00081 -0.00063 2.06588 R7 2.60351 0.00059 0.00183 -0.00770 -0.00588 2.59764 R8 2.05963 0.00005 -0.00003 0.00026 0.00023 2.05985 R9 2.05787 -0.00052 -0.00026 -0.00002 -0.00028 2.05759 R10 2.06070 0.00006 0.00002 0.00005 0.00007 2.06077 R11 2.06115 0.00005 0.00002 0.00010 0.00012 2.06127 R12 2.05981 0.00007 -0.00006 0.00039 0.00033 2.06015 R13 2.06109 -0.00009 -0.00005 -0.00002 -0.00006 2.06103 R14 2.05946 0.00005 -0.00009 0.00047 0.00038 2.05984 R15 2.06181 0.00000 -0.00001 0.00011 0.00010 2.06191 R16 2.05740 -0.00006 -0.00018 0.00091 0.00072 2.05812 R17 1.82558 0.00027 0.00003 0.00004 0.00007 1.82564 A1 1.89525 0.00051 0.00113 0.00013 0.00126 1.89651 A2 1.89338 0.00006 0.00037 -0.00130 -0.00093 1.89245 A3 1.91515 -0.00014 0.00075 -0.00284 -0.00209 1.91306 A4 1.92311 -0.00043 -0.00086 0.00055 -0.00031 1.92280 A5 1.91175 0.00007 -0.00016 0.00109 0.00094 1.91269 A6 1.92486 -0.00006 -0.00119 0.00230 0.00110 1.92596 A7 1.83703 -0.00049 0.00058 -0.00323 -0.00264 1.83439 A8 1.85373 -0.00048 0.00092 -0.00595 -0.00502 1.84870 A9 1.90270 0.00296 0.00234 0.00515 0.00749 1.91019 A10 1.92480 0.00008 -0.00153 0.00442 0.00288 1.92768 A11 1.93586 -0.00069 -0.00037 -0.00146 -0.00182 1.93404 A12 2.00052 -0.00124 -0.00163 0.00057 -0.00104 1.99948 A13 1.89707 -0.00031 -0.00071 0.00130 0.00059 1.89767 A14 1.89250 0.00027 0.00038 0.00029 0.00067 1.89317 A15 1.89851 -0.00008 -0.00027 0.00063 0.00036 1.89887 A16 1.93245 0.00007 0.00039 -0.00090 -0.00051 1.93194 A17 1.92159 0.00006 0.00006 -0.00072 -0.00067 1.92092 A18 1.92100 -0.00002 0.00014 -0.00053 -0.00039 1.92061 A19 1.90665 -0.00007 -0.00005 -0.00001 -0.00006 1.90659 A20 1.89700 0.00042 0.00028 0.00099 0.00127 1.89827 A21 1.90511 -0.00009 -0.00004 -0.00018 -0.00022 1.90489 A22 1.91669 -0.00015 -0.00012 -0.00019 -0.00031 1.91638 A23 1.92238 0.00003 0.00000 -0.00031 -0.00030 1.92207 A24 1.91574 -0.00014 -0.00007 -0.00028 -0.00035 1.91539 A25 1.89919 0.00009 -0.00051 0.00316 0.00265 1.90184 A26 1.90151 0.00005 -0.00037 0.00229 0.00192 1.90343 A27 1.89202 0.00019 0.00017 0.00000 0.00017 1.89219 A28 1.91698 -0.00008 0.00023 -0.00163 -0.00140 1.91558 A29 1.92410 -0.00020 0.00054 -0.00437 -0.00383 1.92027 A30 1.92945 -0.00005 -0.00008 0.00070 0.00062 1.93007 A31 1.94087 0.00054 -0.00057 0.00566 0.00509 1.94596 D1 -1.08881 0.00009 0.01834 0.01594 0.03429 -1.05452 D2 -3.13026 0.00045 0.01939 0.01512 0.03450 -3.09576 D3 0.98880 0.00051 0.01942 0.01506 0.03448 1.02328 D4 1.00131 -0.00010 0.01818 0.01592 0.03410 1.03541 D5 -1.04015 0.00026 0.01923 0.01510 0.03432 -1.00583 D6 3.07892 0.00032 0.01925 0.01504 0.03430 3.11322 D7 3.10526 -0.00022 0.01740 0.01622 0.03362 3.13888 D8 1.06380 0.00014 0.01845 0.01540 0.03384 1.09764 D9 -1.10031 0.00020 0.01847 0.01534 0.03382 -1.06650 D10 -3.10027 -0.00012 -0.00437 0.00509 0.00073 -3.09955 D11 -0.99836 -0.00005 -0.00409 0.00494 0.00085 -0.99751 D12 1.09058 0.00003 -0.00386 0.00484 0.00097 1.09156 D13 1.11144 -0.00024 -0.00499 0.00628 0.00128 1.11272 D14 -3.06983 -0.00018 -0.00472 0.00612 0.00140 -3.06843 D15 -0.98088 -0.00009 -0.00449 0.00602 0.00153 -0.97936 D16 -1.00903 0.00006 -0.00287 0.00236 -0.00050 -1.00954 D17 1.09288 0.00013 -0.00259 0.00221 -0.00038 1.09250 D18 -3.10136 0.00021 -0.00236 0.00210 -0.00026 -3.10162 D19 1.08065 -0.00024 -0.00509 0.00771 0.00262 1.08328 D20 -3.11139 -0.00022 -0.00509 0.00806 0.00297 -3.10842 D21 -1.02230 -0.00019 -0.00503 0.00820 0.00317 -1.01914 D22 -3.12992 0.00016 -0.00399 0.00740 0.00341 -3.12651 D23 -1.03878 0.00018 -0.00400 0.00776 0.00376 -1.03502 D24 1.05030 0.00021 -0.00394 0.00789 0.00396 1.05426 D25 -1.01726 -0.00007 -0.00551 0.01062 0.00510 -1.01216 D26 1.07388 -0.00005 -0.00552 0.01097 0.00545 1.07933 D27 -3.12022 -0.00002 -0.00546 0.01111 0.00565 -3.11457 D28 3.10964 0.00023 -0.00536 0.02092 0.01557 3.12520 D29 -1.08378 0.00022 -0.00560 0.02217 0.01657 -1.06721 D30 1.01683 0.00030 -0.00581 0.02436 0.01855 1.03538 D31 1.03064 -0.00035 -0.00710 0.02183 0.01472 1.04536 D32 3.12041 -0.00036 -0.00734 0.02307 0.01573 3.13614 D33 -1.06216 -0.00028 -0.00755 0.02526 0.01771 -1.04446 D34 -1.08879 0.00017 -0.00518 0.01896 0.01378 -1.07500 D35 1.00098 0.00016 -0.00542 0.02021 0.01479 1.01577 D36 3.10160 0.00024 -0.00563 0.02240 0.01677 3.11837 D37 2.03617 -0.00041 0.01103 -0.06713 -0.05610 1.98007 D38 -2.23212 0.00036 0.01290 -0.06883 -0.05592 -2.28805 D39 -0.03844 -0.00111 0.00924 -0.06358 -0.05436 -0.09280 Item Value Threshold Converged? Maximum Force 0.002964 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.103122 0.001800 NO RMS Displacement 0.020430 0.001200 NO Predicted change in Energy=-9.646339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491237 -1.642900 0.009398 2 6 0 0.030488 -3.101146 0.003130 3 1 0 -0.376288 -3.545416 -0.909776 4 1 0 -0.402772 -3.578488 0.886053 5 6 0 0.020350 -0.941407 -1.225963 6 1 0 -0.310448 0.096916 -1.201123 7 1 0 1.107660 -0.998794 -1.229905 8 1 0 -0.383509 -1.441688 -2.106777 9 6 0 -1.993912 -1.675819 0.001832 10 1 0 -2.347137 -2.171496 0.907004 11 1 0 -2.366943 -0.651879 -0.028041 12 1 0 -2.335313 -2.218207 -0.880651 13 6 0 0.010141 -0.932715 1.236596 14 1 0 -0.349005 0.096336 1.221988 15 1 0 -0.368886 -1.443053 2.123405 16 1 0 1.099051 -0.947896 1.222117 17 8 0 1.404760 -3.095379 -0.026872 18 1 0 1.778184 -3.448708 0.791078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.548780 0.000000 3 H 2.116049 1.093727 0.000000 4 H 2.126700 1.093216 1.796328 0.000000 5 C 1.509943 2.485004 2.652953 3.404972 0.000000 6 H 2.127206 3.434249 3.654559 4.227697 1.090027 7 H 2.123020 2.664688 2.964771 3.662445 1.088830 8 H 2.128447 2.716046 2.420442 3.677406 1.090512 9 C 1.503055 2.475834 2.634982 2.633197 2.470646 10 H 2.128257 2.708198 3.012075 2.400130 3.415796 11 H 2.121745 3.427471 3.621150 3.641233 2.686636 12 H 2.126918 2.675381 2.366456 2.950647 2.701593 13 C 1.503914 2.494784 3.403299 2.700646 2.462596 14 H 2.124981 3.442894 4.219896 3.690539 2.684361 15 H 2.126954 2.721091 3.690551 2.468252 3.409020 16 H 2.117247 2.695226 3.669973 3.047692 2.675207 17 O 2.388684 1.374612 2.038181 2.081825 2.827367 18 H 3.003704 1.948359 2.746635 2.186877 3.666741 6 7 8 9 10 6 H 0.000000 7 H 1.792328 0.000000 8 H 1.786854 1.785678 0.000000 9 C 2.724654 3.405186 2.663540 0.000000 10 H 3.706480 4.228148 3.670331 1.090780 0.000000 11 H 2.483141 3.692926 2.979757 1.090182 1.784359 12 H 3.092342 3.669197 2.432263 1.090649 1.788304 13 C 2.665595 2.700471 3.404726 2.468416 2.683276 14 H 2.423418 3.054990 3.667067 2.708327 3.038883 15 H 3.664343 3.690832 4.230207 2.682528 2.433873 16 H 2.991724 2.452566 3.677411 3.403732 3.670519 17 O 3.809403 2.435411 3.202906 3.683333 3.975225 18 H 4.571947 3.245929 4.135047 4.242023 4.320068 11 12 13 14 15 11 H 0.000000 12 H 1.783628 0.000000 13 C 2.707159 3.411214 0.000000 14 H 2.488870 3.704540 1.090021 0.000000 15 H 3.040873 3.673152 1.091117 1.784003 0.000000 16 H 3.696436 4.222580 1.089112 1.785297 1.792301 17 O 4.494045 3.935290 2.866780 3.849985 3.240322 18 H 5.067079 4.607566 3.107199 4.156676 3.226090 16 17 18 16 H 0.000000 17 O 2.503021 0.000000 18 H 2.626990 0.966089 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5591058 2.6957209 2.6905322 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2716591862 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.007375 -0.005427 -0.002977 Rot= 0.999999 0.001057 0.000735 0.000849 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394553633 A.U. after 11 cycles NFock= 11 Conv=0.48D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000042627 -0.000593270 -0.000523435 2 6 -0.000346349 0.001550355 0.000328857 3 1 0.000112073 -0.000030892 -0.000010498 4 1 -0.000266161 -0.000801290 0.000044328 5 6 0.000122378 0.000141248 -0.000009120 6 1 -0.000104945 -0.000030671 0.000101922 7 1 -0.000179284 -0.000000818 -0.000015427 8 1 -0.000105004 0.000000395 0.000015585 9 6 -0.000112657 0.000472808 0.000079826 10 1 -0.000073308 0.000039358 -0.000005566 11 1 -0.000211797 -0.000089753 0.000006194 12 1 -0.000046102 0.000035297 -0.000004034 13 6 0.000408308 0.000451842 0.000252754 14 1 -0.000152980 -0.000037506 -0.000115190 15 1 -0.000002526 -0.000028391 0.000004865 16 1 -0.000296054 0.000064858 0.000255887 17 8 0.001208415 -0.001692604 -0.000910976 18 1 0.000003368 0.000549034 0.000504028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692604 RMS 0.000445896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679275 RMS 0.000316437 Search for a local minimum. Step number 5 out of a maximum of 97 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 1 2 3 4 5 DE= -1.33D-04 DEPred=-9.65D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.2731D+00 4.5139D-01 Trust test= 1.38D+00 RLast= 1.50D-01 DXMaxT set to 7.57D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00196 0.00255 0.00268 0.00379 0.00589 Eigenvalues --- 0.04691 0.04926 0.05198 0.05799 0.05815 Eigenvalues --- 0.05858 0.05861 0.05878 0.05912 0.06333 Eigenvalues --- 0.06616 0.11522 0.13670 0.14469 0.14713 Eigenvalues --- 0.15869 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16077 0.16187 0.16842 Eigenvalues --- 0.27591 0.29621 0.31346 0.31569 0.32507 Eigenvalues --- 0.33979 0.34267 0.34753 0.34754 0.34763 Eigenvalues --- 0.34768 0.34842 0.34844 0.34846 0.35239 Eigenvalues --- 0.35446 0.50934 0.54038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.30390634D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87703 -0.64494 -0.23209 Iteration 1 RMS(Cart)= 0.02067361 RMS(Int)= 0.00110629 Iteration 2 RMS(Cart)= 0.00113535 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00001064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92677 0.00064 0.01370 0.00706 0.02075 2.94752 R2 2.85338 -0.00012 -0.00124 -0.00160 -0.00284 2.85054 R3 2.84036 0.00043 -0.00321 0.00080 -0.00241 2.83796 R4 2.84199 0.00052 -0.00458 -0.00003 -0.00461 2.83738 R5 2.06684 -0.00002 -0.00082 -0.00072 -0.00153 2.06531 R6 2.06588 0.00049 -0.00071 0.00120 0.00049 2.06637 R7 2.59764 0.00122 -0.00680 -0.00147 -0.00827 2.58937 R8 2.05985 0.00001 0.00023 0.00011 0.00033 2.06019 R9 2.05759 -0.00018 -0.00001 -0.00002 -0.00003 2.05756 R10 2.06077 0.00003 0.00004 0.00006 0.00010 2.06087 R11 2.06127 0.00000 0.00009 0.00012 0.00020 2.06148 R12 2.06015 -0.00001 0.00035 -0.00005 0.00030 2.06044 R13 2.06103 0.00000 -0.00002 0.00011 0.00010 2.06113 R14 2.05984 0.00002 0.00041 0.00025 0.00066 2.06050 R15 2.06191 0.00002 0.00009 0.00013 0.00023 2.06214 R16 2.05812 -0.00030 0.00080 -0.00048 0.00032 2.05845 R17 1.82564 0.00023 0.00004 0.00030 0.00034 1.82598 A1 1.89651 0.00005 0.00009 -0.00131 -0.00122 1.89528 A2 1.89245 0.00007 -0.00115 0.00010 -0.00105 1.89140 A3 1.91306 0.00018 -0.00251 0.00175 -0.00076 1.91230 A4 1.92280 -0.00010 0.00050 0.00018 0.00068 1.92348 A5 1.91269 0.00004 0.00096 0.00042 0.00138 1.91407 A6 1.92596 -0.00023 0.00204 -0.00113 0.00090 1.92687 A7 1.83439 -0.00025 -0.00284 -0.00401 -0.00685 1.82754 A8 1.84870 -0.00010 -0.00524 -0.00046 -0.00574 1.84296 A9 1.91019 0.00168 0.00447 0.00858 0.01305 1.92324 A10 1.92768 -0.00010 0.00391 -0.00124 0.00263 1.93031 A11 1.93404 -0.00064 -0.00126 -0.00720 -0.00842 1.92562 A12 1.99948 -0.00049 0.00055 0.00420 0.00475 2.00424 A13 1.89767 -0.00022 0.00116 -0.00092 0.00023 1.89790 A14 1.89317 0.00008 0.00024 0.00056 0.00081 1.89398 A15 1.89887 -0.00007 0.00056 -0.00013 0.00043 1.89930 A16 1.93194 0.00009 -0.00080 0.00040 -0.00040 1.93154 A17 1.92092 0.00007 -0.00064 -0.00019 -0.00083 1.92009 A18 1.92061 0.00004 -0.00047 0.00026 -0.00020 1.92040 A19 1.90659 0.00005 -0.00001 0.00116 0.00114 1.90774 A20 1.89827 0.00032 0.00086 0.00188 0.00273 1.90101 A21 1.90489 0.00000 -0.00016 0.00062 0.00046 1.90535 A22 1.91638 -0.00017 -0.00016 -0.00132 -0.00148 1.91490 A23 1.92207 -0.00004 -0.00027 -0.00098 -0.00125 1.92082 A24 1.91539 -0.00015 -0.00025 -0.00129 -0.00154 1.91385 A25 1.90184 -0.00032 0.00278 -0.00145 0.00133 1.90317 A26 1.90343 -0.00007 0.00202 -0.00013 0.00188 1.90531 A27 1.89219 0.00044 -0.00001 0.00477 0.00475 1.89694 A28 1.91558 0.00008 -0.00143 -0.00128 -0.00272 1.91286 A29 1.92027 0.00001 -0.00384 -0.00086 -0.00470 1.91557 A30 1.93007 -0.00015 0.00061 -0.00098 -0.00038 1.92969 A31 1.94596 -0.00017 0.00498 -0.00099 0.00399 1.94995 D1 -1.05452 -0.00001 0.01357 0.00255 0.01614 -1.03838 D2 -3.09576 0.00027 0.01282 0.00599 0.01880 -3.07696 D3 1.02328 -0.00005 0.01278 -0.00380 0.00897 1.03226 D4 1.03541 -0.00005 0.01356 0.00207 0.01565 1.05106 D5 -1.00583 0.00023 0.01281 0.00551 0.01830 -0.98753 D6 3.11322 -0.00009 0.01277 -0.00428 0.00848 3.12170 D7 3.13888 -0.00019 0.01384 0.00180 0.01566 -3.12864 D8 1.09764 0.00009 0.01309 0.00524 0.01831 1.11596 D9 -1.06650 -0.00023 0.01305 -0.00455 0.00849 -1.05801 D10 -3.09955 -0.00009 0.00457 0.01722 0.02178 -3.07776 D11 -0.99751 -0.00007 0.00442 0.01750 0.02192 -0.97559 D12 1.09156 -0.00001 0.00433 0.01807 0.02240 1.11395 D13 1.11272 -0.00015 0.00561 0.01779 0.02340 1.13612 D14 -3.06843 -0.00013 0.00547 0.01806 0.02354 -3.04489 D15 -0.97936 -0.00007 0.00538 0.01863 0.02401 -0.95534 D16 -1.00954 0.00017 0.00214 0.01880 0.02094 -0.98860 D17 1.09250 0.00020 0.00199 0.01908 0.02108 1.11357 D18 -3.10162 0.00026 0.00190 0.01965 0.02155 -3.08007 D19 1.08328 0.00001 0.00687 0.00486 0.01174 1.09501 D20 -3.10842 0.00002 0.00719 0.00506 0.01225 -3.09617 D21 -1.01914 0.00003 0.00730 0.00498 0.01229 -1.00685 D22 -3.12651 0.00006 0.00658 0.00343 0.01001 -3.11650 D23 -1.03502 0.00007 0.00689 0.00363 0.01053 -1.02449 D24 1.05426 0.00008 0.00701 0.00355 0.01056 1.06483 D25 -1.01216 -0.00011 0.00943 0.00334 0.01277 -0.99939 D26 1.07933 -0.00009 0.00975 0.00354 0.01329 1.09262 D27 -3.11457 -0.00009 0.00986 0.00346 0.01332 -3.10125 D28 3.12520 0.00012 0.01847 -0.01136 0.00711 3.13231 D29 -1.06721 -0.00001 0.01957 -0.01385 0.00571 -1.06150 D30 1.03538 0.00004 0.02149 -0.01228 0.00922 1.04460 D31 1.04536 -0.00007 0.01930 -0.01107 0.00823 1.05359 D32 3.13614 -0.00020 0.02040 -0.01356 0.00684 -3.14021 D33 -1.04446 -0.00015 0.02232 -0.01199 0.01034 -1.03412 D34 -1.07500 0.00017 0.01674 -0.01084 0.00590 -1.06910 D35 1.01577 0.00005 0.01784 -0.01333 0.00450 1.02028 D36 3.11837 0.00009 0.01977 -0.01176 0.00801 3.12638 D37 1.98007 -0.00026 -0.05911 -0.06138 -0.12045 1.85962 D38 -2.28805 0.00006 -0.06065 -0.06532 -0.12597 -2.41402 D39 -0.09280 -0.00100 -0.05598 -0.06967 -0.12568 -0.21848 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.118119 0.001800 NO RMS Displacement 0.020434 0.001200 NO Predicted change in Energy=-9.080435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.490946 -1.642594 0.007780 2 6 0 0.032814 -3.111746 -0.003423 3 1 0 -0.365970 -3.541525 -0.925772 4 1 0 -0.417304 -3.590950 0.870328 5 6 0 0.018564 -0.940955 -1.226519 6 1 0 -0.291415 0.103571 -1.188798 7 1 0 1.104405 -1.019161 -1.245338 8 1 0 -0.406110 -1.424746 -2.106820 9 6 0 -1.992363 -1.675362 0.003338 10 1 0 -2.345159 -2.162554 0.913399 11 1 0 -2.368190 -0.652588 -0.035733 12 1 0 -2.335963 -2.226210 -0.873094 13 6 0 0.013588 -0.938210 1.234044 14 1 0 -0.349478 0.089924 1.228472 15 1 0 -0.358399 -1.452954 2.121434 16 1 0 1.102716 -0.944143 1.216671 17 8 0 1.402808 -3.125336 -0.025328 18 1 0 1.771587 -3.386202 0.828853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.559763 0.000000 3 H 2.119688 1.092916 0.000000 4 H 2.132019 1.093474 1.797513 0.000000 5 C 1.508441 2.491687 2.645993 3.407232 0.000000 6 H 2.126194 3.442165 3.655334 4.231469 1.090204 7 H 2.122290 2.658866 2.937081 3.661385 1.088816 8 H 2.127484 2.731831 2.424302 3.681844 1.090564 9 C 1.501782 2.482859 2.644043 2.627158 2.468954 10 H 2.128053 2.719611 3.033364 2.399749 3.414490 11 H 2.122746 3.437052 3.625881 3.641549 2.682857 12 H 2.126179 2.674249 2.369325 2.929725 2.705659 13 C 1.501477 2.501190 3.403838 2.712008 2.460570 14 H 2.124080 3.451725 4.222376 3.698878 2.687963 15 H 2.126280 2.723905 3.694272 2.477855 3.407791 16 H 2.118727 2.707733 3.673348 3.071807 2.672933 17 O 2.405395 1.370237 2.027952 2.081299 2.851406 18 H 2.972101 1.947136 2.769834 2.198837 3.643745 6 7 8 9 10 6 H 0.000000 7 H 1.792216 0.000000 8 H 1.786525 1.785582 0.000000 9 C 2.734779 3.402905 2.651749 0.000000 10 H 3.711121 4.226935 3.664150 1.090886 0.000000 11 H 2.492855 3.695461 2.955569 1.090339 1.783643 12 H 3.115722 3.664923 2.426676 1.090701 1.787650 13 C 2.654900 2.709939 3.402092 2.466145 2.676849 14 H 2.418005 3.076293 3.663550 2.704858 3.025834 15 H 3.658537 3.696367 4.228617 2.684331 2.431069 16 H 2.971125 2.463152 3.681456 3.403876 3.669379 17 O 3.827518 2.452232 3.239876 3.691942 3.981886 18 H 4.528290 3.217186 4.148234 4.216132 4.295586 11 12 13 14 15 11 H 0.000000 12 H 1.782835 0.000000 13 C 2.714181 3.408719 0.000000 14 H 2.494942 3.705021 1.090370 0.000000 15 H 3.055031 3.670951 1.091237 1.782676 0.000000 16 H 3.701446 4.223189 1.089283 1.782779 1.792301 17 O 4.509437 3.937708 2.880880 3.870455 3.241497 18 H 5.035664 4.595016 3.040954 4.091706 3.153578 16 17 18 16 H 0.000000 17 O 2.527888 0.000000 18 H 2.561531 0.966268 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5563011 2.6830596 2.6762609 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9930881876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.011936 -0.011592 -0.000423 Rot= 0.999999 -0.000162 -0.000159 0.001590 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394655072 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001173675 -0.002505344 -0.000782680 2 6 -0.002480206 0.002880156 0.000287487 3 1 0.000143875 -0.000311546 0.000039783 4 1 -0.000041922 -0.000709856 0.000045288 5 6 0.000049612 0.000321819 -0.000244090 6 1 -0.000047523 -0.000074508 -0.000018907 7 1 -0.000017643 0.000011488 0.000087766 8 1 -0.000015479 -0.000018789 0.000029274 9 6 -0.000693278 0.000256228 0.000230631 10 1 0.000027836 0.000007793 -0.000027389 11 1 0.000023504 -0.000019902 0.000021076 12 1 0.000027543 0.000019728 -0.000047096 13 6 0.000370587 0.001129879 0.001034824 14 1 -0.000154354 -0.000161316 -0.000162752 15 1 0.000022737 -0.000152363 -0.000047820 16 1 -0.000231674 -0.000100970 -0.000010440 17 8 0.001994839 -0.000758295 -0.000924226 18 1 -0.000152128 0.000185797 0.000489272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880156 RMS 0.000776617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001855843 RMS 0.000331049 Search for a local minimum. Step number 6 out of a maximum of 97 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 1 2 3 4 5 6 DE= -1.01D-04 DEPred=-9.08D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.2731D+00 7.0629D-01 Trust test= 1.12D+00 RLast= 2.35D-01 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00196 0.00252 0.00282 0.00354 0.00567 Eigenvalues --- 0.04682 0.04939 0.05186 0.05784 0.05792 Eigenvalues --- 0.05840 0.05851 0.05865 0.05894 0.06332 Eigenvalues --- 0.06596 0.11913 0.13755 0.14467 0.14730 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16019 0.16140 0.16194 0.16868 Eigenvalues --- 0.27857 0.31073 0.31454 0.32238 0.33688 Eigenvalues --- 0.33995 0.34727 0.34754 0.34754 0.34764 Eigenvalues --- 0.34806 0.34844 0.34849 0.34946 0.35303 Eigenvalues --- 0.36183 0.52430 0.54423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.61013209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12124 -0.26256 0.07719 0.06413 Iteration 1 RMS(Cart)= 0.00606331 RMS(Int)= 0.00005006 Iteration 2 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94752 -0.00139 0.00014 -0.00202 -0.00188 2.94565 R2 2.85054 0.00022 -0.00011 0.00051 0.00040 2.85094 R3 2.83796 0.00061 0.00031 0.00083 0.00114 2.83910 R4 2.83738 0.00100 0.00028 0.00162 0.00190 2.83928 R5 2.06531 0.00004 -0.00005 -0.00007 -0.00012 2.06519 R6 2.06637 0.00036 0.00019 0.00049 0.00068 2.06705 R7 2.58937 0.00186 0.00028 0.00141 0.00169 2.59107 R8 2.06019 -0.00006 0.00000 -0.00011 -0.00011 2.06008 R9 2.05756 -0.00002 -0.00003 0.00002 -0.00001 2.05755 R10 2.06087 -0.00001 0.00001 -0.00003 -0.00002 2.06085 R11 2.06148 -0.00004 0.00001 -0.00004 -0.00003 2.06145 R12 2.06044 -0.00003 -0.00003 -0.00001 -0.00004 2.06041 R13 2.06113 0.00002 0.00001 0.00003 0.00004 2.06117 R14 2.06050 -0.00010 0.00000 -0.00019 -0.00019 2.06031 R15 2.06214 0.00003 0.00001 0.00007 0.00008 2.06222 R16 2.05845 -0.00023 -0.00011 -0.00013 -0.00023 2.05821 R17 1.82598 0.00032 0.00004 0.00050 0.00053 1.82652 A1 1.89528 -0.00003 -0.00005 0.00076 0.00071 1.89599 A2 1.89140 0.00000 0.00010 -0.00035 -0.00025 1.89115 A3 1.91230 0.00024 0.00039 0.00121 0.00160 1.91390 A4 1.92348 0.00006 -0.00009 0.00007 -0.00002 1.92346 A5 1.91407 -0.00002 0.00000 0.00002 0.00001 1.91408 A6 1.92687 -0.00026 -0.00034 -0.00165 -0.00199 1.92488 A7 1.82754 0.00018 -0.00031 0.00135 0.00104 1.82858 A8 1.84296 0.00027 0.00024 0.00170 0.00194 1.84490 A9 1.92324 0.00066 0.00110 0.00228 0.00338 1.92662 A10 1.93031 -0.00022 -0.00047 -0.00131 -0.00178 1.92853 A11 1.92562 -0.00044 -0.00086 -0.00259 -0.00344 1.92218 A12 2.00424 -0.00036 0.00032 -0.00095 -0.00065 2.00359 A13 1.89790 -0.00001 -0.00023 0.00043 0.00020 1.89810 A14 1.89398 -0.00009 0.00010 -0.00046 -0.00036 1.89362 A15 1.89930 -0.00004 -0.00007 -0.00001 -0.00008 1.89922 A16 1.93154 0.00005 0.00012 0.00006 0.00018 1.93172 A17 1.92009 0.00001 0.00001 -0.00013 -0.00012 1.91997 A18 1.92040 0.00007 0.00006 0.00012 0.00018 1.92059 A19 1.90774 -0.00001 0.00014 -0.00003 0.00011 1.90785 A20 1.90101 -0.00001 0.00022 -0.00056 -0.00034 1.90067 A21 1.90535 -0.00005 0.00008 -0.00021 -0.00014 1.90521 A22 1.91490 0.00001 -0.00017 0.00028 0.00011 1.91501 A23 1.92082 0.00004 -0.00011 0.00028 0.00018 1.92100 A24 1.91385 0.00002 -0.00015 0.00023 0.00008 1.91393 A25 1.90317 -0.00030 -0.00034 -0.00037 -0.00071 1.90246 A26 1.90531 -0.00013 -0.00014 -0.00031 -0.00044 1.90486 A27 1.89694 -0.00001 0.00059 -0.00077 -0.00017 1.89677 A28 1.91286 0.00019 -0.00008 0.00075 0.00067 1.91353 A29 1.91557 0.00020 0.00011 0.00044 0.00054 1.91611 A30 1.92969 0.00004 -0.00015 0.00024 0.00008 1.92977 A31 1.94995 -0.00055 -0.00038 -0.00205 -0.00242 1.94752 D1 -1.03838 0.00000 0.00167 -0.00091 0.00076 -1.03762 D2 -3.07696 0.00006 0.00222 -0.00078 0.00145 -3.07551 D3 1.03226 -0.00008 0.00104 -0.00206 -0.00102 1.03124 D4 1.05106 0.00006 0.00159 -0.00060 0.00099 1.05206 D5 -0.98753 0.00011 0.00215 -0.00046 0.00169 -0.98584 D6 3.12170 -0.00002 0.00097 -0.00174 -0.00078 3.12092 D7 -3.12864 -0.00010 0.00147 -0.00210 -0.00064 -3.12928 D8 1.11596 -0.00005 0.00202 -0.00197 0.00006 1.11602 D9 -1.05801 -0.00018 0.00084 -0.00325 -0.00241 -1.06042 D10 -3.07776 -0.00011 0.00145 -0.01062 -0.00917 -3.08693 D11 -0.97559 -0.00011 0.00152 -0.01057 -0.00905 -0.98464 D12 1.11395 -0.00010 0.00162 -0.01070 -0.00908 1.10487 D13 1.13612 -0.00014 0.00142 -0.01069 -0.00927 1.12685 D14 -3.04489 -0.00013 0.00148 -0.01064 -0.00916 -3.05405 D15 -0.95534 -0.00012 0.00158 -0.01077 -0.00919 -0.96454 D16 -0.98860 0.00015 0.00190 -0.00868 -0.00679 -0.99539 D17 1.11357 0.00016 0.00197 -0.00863 -0.00667 1.10690 D18 -3.08007 0.00017 0.00206 -0.00877 -0.00670 -3.08677 D19 1.09501 0.00004 -0.00021 -0.00262 -0.00283 1.09218 D20 -3.09617 0.00004 -0.00020 -0.00264 -0.00284 -3.09901 D21 -1.00685 0.00002 -0.00021 -0.00282 -0.00303 -1.00988 D22 -3.11650 0.00004 -0.00026 -0.00188 -0.00214 -3.11864 D23 -1.02449 0.00004 -0.00025 -0.00189 -0.00214 -1.02663 D24 1.06483 0.00003 -0.00026 -0.00208 -0.00233 1.06249 D25 -0.99939 -0.00011 -0.00054 -0.00289 -0.00344 -1.00283 D26 1.09262 -0.00011 -0.00053 -0.00291 -0.00344 1.08918 D27 -3.10125 -0.00012 -0.00054 -0.00310 -0.00364 -3.10488 D28 3.13231 0.00009 -0.00267 0.01626 0.01359 -3.13728 D29 -1.06150 0.00006 -0.00304 0.01676 0.01372 -1.04777 D30 1.04460 0.00003 -0.00295 0.01640 0.01346 1.05806 D31 1.05359 -0.00001 -0.00285 0.01459 0.01175 1.06534 D32 -3.14021 -0.00004 -0.00322 0.01509 0.01187 -3.12834 D33 -1.03412 -0.00008 -0.00313 0.01473 0.01161 -1.02251 D34 -1.06910 0.00009 -0.00252 0.01557 0.01305 -1.05605 D35 1.02028 0.00006 -0.00289 0.01607 0.01318 1.03346 D36 3.12638 0.00003 -0.00280 0.01571 0.01291 3.13929 D37 1.85962 -0.00010 -0.00394 -0.01845 -0.02239 1.83723 D38 -2.41402 0.00025 -0.00416 -0.01699 -0.02116 -2.43518 D39 -0.21848 -0.00069 -0.00526 -0.02169 -0.02695 -0.24543 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.020058 0.001800 NO RMS Displacement 0.006062 0.001200 NO Predicted change in Energy=-1.844108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.489767 -1.643455 0.007359 2 6 0 0.030598 -3.112759 -0.003985 3 1 0 -0.368348 -3.542506 -0.926203 4 1 0 -0.420459 -3.593356 0.868970 5 6 0 0.020172 -0.941969 -1.227111 6 1 0 -0.295848 0.100821 -1.193398 7 1 0 1.106484 -1.014251 -1.241584 8 1 0 -0.398655 -1.430473 -2.107595 9 6 0 -1.991847 -1.673496 0.003985 10 1 0 -2.344940 -2.162462 0.912962 11 1 0 -2.365486 -0.649830 -0.032053 12 1 0 -2.336987 -2.221227 -0.873822 13 6 0 0.014429 -0.938141 1.234456 14 1 0 -0.359055 0.086164 1.233846 15 1 0 -0.348089 -1.460152 2.121571 16 1 0 1.103335 -0.933529 1.211450 17 8 0 1.401360 -3.133846 -0.027889 18 1 0 1.768287 -3.377273 0.832534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.558769 0.000000 3 H 2.119593 1.092852 0.000000 4 H 2.132907 1.093836 1.796648 0.000000 5 C 1.508653 2.491680 2.646561 3.408455 0.000000 6 H 2.126481 3.442146 3.653832 4.232711 1.090146 7 H 2.122210 2.663253 2.943921 3.665758 1.088811 8 H 2.127603 2.727548 2.420184 3.679467 1.090552 9 C 1.502384 2.482302 2.644654 2.627417 2.469605 10 H 2.128650 2.717910 3.032155 2.398546 3.415153 11 H 2.123009 3.436280 3.627070 3.641335 2.684189 12 H 2.126623 2.675238 2.371510 2.931406 2.705090 13 C 1.502481 2.502591 3.405538 2.715305 2.461577 14 H 2.124367 3.452124 4.222930 3.698077 2.693915 15 H 2.126868 2.718916 3.691278 2.474835 3.408490 16 H 2.119387 2.716080 3.679969 3.084464 2.668313 17 O 2.408083 1.371133 2.026287 2.081953 2.854844 18 H 2.964093 1.946612 2.772304 2.199688 3.637134 6 7 8 9 10 6 H 0.000000 7 H 1.792274 0.000000 8 H 1.786390 1.785682 0.000000 9 C 2.730996 3.403778 2.656331 0.000000 10 H 3.709175 4.227622 3.667097 1.090872 0.000000 11 H 2.489096 3.694637 2.964068 1.090320 1.783685 12 H 3.108100 3.667361 2.429943 1.090723 1.787767 13 C 2.658983 2.707241 3.403283 2.465756 2.677488 14 H 2.428111 3.080012 3.669739 2.697215 3.017121 15 H 3.664477 3.691264 4.229573 2.689168 2.437496 16 H 2.968314 2.454364 3.676818 3.403773 3.672869 17 O 3.834318 2.460221 3.235229 3.694251 3.982907 18 H 4.523516 3.213070 4.138844 4.210458 4.289623 11 12 13 14 15 11 H 0.000000 12 H 1.782884 0.000000 13 C 2.711303 3.408857 0.000000 14 H 2.483939 3.698450 1.090270 0.000000 15 H 3.060165 3.675232 1.091278 1.783050 0.000000 16 H 3.695876 4.224019 1.089158 1.782935 1.792284 17 O 4.512148 3.940014 2.887596 3.880656 3.237591 18 H 5.027378 4.593623 3.030994 4.084364 3.133052 16 17 18 16 H 0.000000 17 O 2.542867 0.000000 18 H 2.560785 0.966551 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5534453 2.6800762 2.6733624 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9009732770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.004744 -0.002858 -0.000538 Rot= 1.000000 -0.000047 -0.000145 0.000660 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394684543 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000868404 -0.002016050 -0.000455029 2 6 -0.001814871 0.002094312 0.000135269 3 1 0.000075679 -0.000181821 0.000022332 4 1 0.000023698 -0.000373706 -0.000000882 5 6 0.000039192 0.000230296 -0.000089203 6 1 -0.000028897 -0.000022698 0.000045198 7 1 -0.000030714 -0.000049930 0.000011028 8 1 -0.000024845 -0.000011410 0.000027223 9 6 -0.000512392 0.000178898 0.000071612 10 1 0.000052361 0.000001632 -0.000017608 11 1 0.000019308 -0.000031934 0.000006878 12 1 0.000022337 0.000007467 -0.000016494 13 6 0.000326784 0.000674467 0.000595224 14 1 -0.000084959 -0.000094626 -0.000147174 15 1 -0.000027423 -0.000061777 -0.000057075 16 1 -0.000116376 -0.000112470 0.000059219 17 8 0.001270649 -0.000396587 -0.000412647 18 1 -0.000057935 0.000165938 0.000222128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094312 RMS 0.000549292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400893 RMS 0.000231081 Search for a local minimum. Step number 7 out of a maximum of 97 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 1 2 3 4 5 6 7 DE= -2.95D-05 DEPred=-1.84D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 1.2731D+00 1.8836D-01 Trust test= 1.60D+00 RLast= 6.28D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00274 0.00310 0.00349 0.00551 Eigenvalues --- 0.04545 0.04836 0.04969 0.05785 0.05800 Eigenvalues --- 0.05843 0.05852 0.05865 0.05887 0.06301 Eigenvalues --- 0.06498 0.09840 0.13711 0.14480 0.14758 Eigenvalues --- 0.15623 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16029 0.16103 0.16338 0.16595 Eigenvalues --- 0.23816 0.29939 0.31170 0.31786 0.33670 Eigenvalues --- 0.34000 0.34350 0.34753 0.34762 0.34764 Eigenvalues --- 0.34766 0.34838 0.34846 0.34868 0.35209 Eigenvalues --- 0.35923 0.47126 0.53912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.14138839D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68132 -0.46888 -0.76354 0.37583 0.17527 Iteration 1 RMS(Cart)= 0.00355357 RMS(Int)= 0.00002201 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94565 -0.00140 -0.00566 -0.00279 -0.00845 2.93720 R2 2.85094 0.00006 0.00048 0.00022 0.00071 2.85165 R3 2.83910 0.00042 0.00237 -0.00011 0.00225 2.84135 R4 2.83928 0.00059 0.00330 0.00016 0.00346 2.84273 R5 2.06519 0.00003 0.00011 -0.00003 0.00008 2.06527 R6 2.06705 0.00015 0.00104 -0.00038 0.00065 2.06770 R7 2.59107 0.00122 0.00388 0.00062 0.00450 2.59556 R8 2.06008 -0.00001 -0.00015 0.00005 -0.00010 2.05998 R9 2.05755 -0.00003 -0.00003 -0.00017 -0.00020 2.05735 R10 2.06085 -0.00001 -0.00002 -0.00003 -0.00004 2.06080 R11 2.06145 -0.00003 -0.00003 -0.00011 -0.00014 2.06131 R12 2.06041 -0.00004 -0.00019 0.00002 -0.00017 2.06024 R13 2.06117 0.00000 0.00005 -0.00007 -0.00002 2.06115 R14 2.06031 -0.00006 -0.00026 -0.00012 -0.00038 2.05993 R15 2.06222 -0.00001 0.00004 -0.00007 -0.00002 2.06219 R16 2.05821 -0.00012 -0.00061 0.00023 -0.00038 2.05783 R17 1.82652 0.00013 0.00042 0.00015 0.00057 1.82709 A1 1.89599 0.00001 0.00030 0.00175 0.00205 1.89804 A2 1.89115 0.00004 0.00037 0.00055 0.00092 1.89206 A3 1.91390 0.00009 0.00259 -0.00056 0.00203 1.91593 A4 1.92346 0.00000 -0.00028 -0.00078 -0.00107 1.92239 A5 1.91408 -0.00002 -0.00032 -0.00058 -0.00091 1.91317 A6 1.92488 -0.00011 -0.00258 -0.00033 -0.00291 1.92197 A7 1.82858 0.00018 0.00111 0.00230 0.00342 1.83200 A8 1.84490 0.00021 0.00350 0.00038 0.00386 1.84877 A9 1.92662 0.00014 0.00253 -0.00023 0.00229 1.92891 A10 1.92853 -0.00014 -0.00328 0.00039 -0.00290 1.92563 A11 1.92218 -0.00018 -0.00339 0.00022 -0.00318 1.91899 A12 2.00359 -0.00015 0.00003 -0.00261 -0.00262 2.00096 A13 1.89810 -0.00007 -0.00062 0.00017 -0.00045 1.89764 A14 1.89362 -0.00003 -0.00018 -0.00011 -0.00029 1.89332 A15 1.89922 -0.00004 -0.00035 -0.00015 -0.00049 1.89872 A16 1.93172 0.00006 0.00058 0.00027 0.00085 1.93257 A17 1.91997 0.00004 0.00015 0.00008 0.00023 1.92020 A18 1.92059 0.00003 0.00039 -0.00027 0.00012 1.92071 A19 1.90785 -0.00006 0.00032 -0.00109 -0.00077 1.90708 A20 1.90067 0.00001 -0.00016 -0.00023 -0.00039 1.90028 A21 1.90521 -0.00003 0.00010 -0.00050 -0.00040 1.90481 A22 1.91501 0.00003 -0.00015 0.00072 0.00057 1.91557 A23 1.92100 0.00004 0.00002 0.00048 0.00050 1.92150 A24 1.91393 0.00001 -0.00013 0.00059 0.00046 1.91439 A25 1.90246 -0.00024 -0.00201 0.00004 -0.00196 1.90050 A26 1.90486 -0.00011 -0.00121 -0.00016 -0.00137 1.90350 A27 1.89677 0.00006 0.00092 -0.00112 -0.00020 1.89657 A28 1.91353 0.00014 0.00081 0.00052 0.00133 1.91486 A29 1.91611 0.00014 0.00185 0.00010 0.00195 1.91806 A30 1.92977 0.00001 -0.00042 0.00059 0.00018 1.92995 A31 1.94752 -0.00022 -0.00400 0.00136 -0.00263 1.94489 D1 -1.03762 0.00001 -0.00249 -0.00015 -0.00265 -1.04027 D2 -3.07551 -0.00001 -0.00086 -0.00178 -0.00263 -3.07814 D3 1.03124 -0.00004 -0.00460 0.00130 -0.00331 1.02794 D4 1.05206 0.00003 -0.00245 0.00023 -0.00223 1.04983 D5 -0.98584 0.00002 -0.00082 -0.00140 -0.00220 -0.98804 D6 3.12092 -0.00001 -0.00456 0.00168 -0.00288 3.11804 D7 -3.12928 -0.00003 -0.00382 -0.00017 -0.00400 -3.13328 D8 1.11602 -0.00004 -0.00219 -0.00180 -0.00398 1.11204 D9 -1.06042 -0.00007 -0.00593 0.00128 -0.00466 -1.06507 D10 -3.08693 -0.00002 -0.00498 0.00475 -0.00023 -3.08716 D11 -0.98464 0.00000 -0.00475 0.00511 0.00035 -0.98429 D12 1.10487 0.00000 -0.00459 0.00464 0.00004 1.10491 D13 1.12685 -0.00007 -0.00544 0.00349 -0.00196 1.12489 D14 -3.05405 -0.00005 -0.00521 0.00385 -0.00137 -3.05541 D15 -0.96454 -0.00005 -0.00505 0.00337 -0.00168 -0.96621 D16 -0.99539 0.00008 -0.00185 0.00479 0.00294 -0.99245 D17 1.10690 0.00010 -0.00161 0.00514 0.00353 1.11043 D18 -3.08677 0.00010 -0.00145 0.00467 0.00322 -3.08355 D19 1.09218 0.00000 -0.00434 -0.00099 -0.00533 1.08685 D20 -3.09901 0.00001 -0.00443 -0.00090 -0.00532 -3.10433 D21 -1.00988 0.00001 -0.00462 -0.00061 -0.00523 -1.01511 D22 -3.11864 0.00003 -0.00392 0.00101 -0.00291 -3.12155 D23 -1.02663 0.00004 -0.00401 0.00110 -0.00291 -1.02954 D24 1.06249 0.00004 -0.00420 0.00139 -0.00281 1.05968 D25 -1.00283 -0.00006 -0.00618 -0.00045 -0.00664 -1.00946 D26 1.08918 -0.00006 -0.00628 -0.00036 -0.00663 1.08254 D27 -3.10488 -0.00006 -0.00647 -0.00007 -0.00654 -3.11143 D28 -3.13728 0.00002 -0.00144 -0.00093 -0.00237 -3.13965 D29 -1.04777 -0.00002 -0.00237 -0.00036 -0.00273 -1.05050 D30 1.05806 -0.00004 -0.00304 -0.00041 -0.00345 1.05461 D31 1.06534 -0.00003 -0.00319 -0.00238 -0.00556 1.05977 D32 -3.12834 -0.00007 -0.00411 -0.00181 -0.00593 -3.13426 D33 -1.02251 -0.00009 -0.00478 -0.00186 -0.00665 -1.02916 D34 -1.05605 0.00006 -0.00097 -0.00081 -0.00177 -1.05782 D35 1.03346 0.00001 -0.00189 -0.00024 -0.00213 1.03133 D36 3.13929 0.00000 -0.00256 -0.00029 -0.00286 3.13643 D37 1.83723 -0.00010 -0.00244 -0.01115 -0.01359 1.82364 D38 -2.43518 0.00009 -0.00160 -0.00835 -0.00996 -2.44514 D39 -0.24543 -0.00036 -0.00883 -0.00968 -0.01849 -0.26392 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.016009 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-1.747632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488355 -1.645998 0.006836 2 6 0 0.029214 -3.111552 -0.003954 3 1 0 -0.370796 -3.545374 -0.923851 4 1 0 -0.418263 -3.594443 0.870012 5 6 0 0.020864 -0.942651 -1.227329 6 1 0 -0.295692 0.099862 -1.191742 7 1 0 1.107040 -1.015236 -1.242469 8 1 0 -0.398722 -1.430365 -2.107862 9 6 0 -1.991681 -1.673357 0.004123 10 1 0 -2.344355 -2.166149 0.911108 11 1 0 -2.363079 -0.648802 -0.026784 12 1 0 -2.337848 -2.216378 -0.876191 13 6 0 0.014104 -0.937836 1.235245 14 1 0 -0.358455 0.086574 1.229262 15 1 0 -0.352980 -1.457858 2.121635 16 1 0 1.102887 -0.936328 1.215820 17 8 0 1.402199 -3.137049 -0.032178 18 1 0 1.769104 -3.368801 0.831810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554299 0.000000 3 H 2.118402 1.092896 0.000000 4 H 2.132235 1.094182 1.795162 0.000000 5 C 1.509027 2.490150 2.649464 3.409350 0.000000 6 H 2.126436 3.439416 3.655837 4.232463 1.090095 7 H 2.122241 2.662737 2.947391 3.666255 1.088704 8 H 2.127552 2.726894 2.424030 3.681215 1.090529 9 C 1.503578 2.480421 2.644400 2.629825 2.469968 10 H 2.129084 2.713844 3.027254 2.398237 3.415277 11 H 2.123704 3.433471 3.628230 3.641889 2.685300 12 H 2.127368 2.676773 2.374404 2.938213 2.703553 13 C 1.504310 2.502176 3.407213 2.716229 2.462588 14 H 2.124384 3.449510 4.222215 3.698990 2.690358 15 H 2.127463 2.720093 3.692293 2.477058 3.408923 16 H 2.120690 2.715184 3.681991 3.082054 2.672039 17 O 2.408101 1.373512 2.026160 2.082603 2.855145 18 H 2.957153 1.947279 2.773571 2.199306 3.630785 6 7 8 9 10 6 H 0.000000 7 H 1.792672 0.000000 8 H 1.786472 1.785652 0.000000 9 C 2.729611 3.404289 2.656510 0.000000 10 H 3.708612 4.227838 3.666203 1.090799 0.000000 11 H 2.488315 3.695116 2.966551 1.090232 1.783910 12 H 3.104020 3.666627 2.427970 1.090714 1.788016 13 C 2.657641 2.709163 3.404317 2.465731 2.678834 14 H 2.421854 3.077517 3.665941 2.695506 3.019898 15 H 3.661726 3.693882 4.229833 2.686194 2.435698 16 H 2.970870 2.459558 3.680457 3.404082 3.672708 17 O 3.834712 2.460490 3.234896 3.696233 3.983603 18 H 4.515503 3.206279 4.135054 4.207505 4.286397 11 12 13 14 15 11 H 0.000000 12 H 1.783095 0.000000 13 C 2.706891 3.409474 0.000000 14 H 2.477286 3.695203 1.090070 0.000000 15 H 3.051355 3.674509 1.091266 1.783712 0.000000 16 H 3.693191 4.225364 1.088957 1.783825 1.792218 17 O 4.513172 3.943088 2.893044 3.883668 3.246420 18 H 5.021007 4.594823 3.025290 4.077266 3.133464 16 17 18 16 H 0.000000 17 O 2.547599 0.000000 18 H 2.551124 0.966852 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5526153 2.6788492 2.6724412 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8630807482 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.001494 -0.001316 -0.000223 Rot= 1.000000 -0.000138 -0.000178 0.000157 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394706098 A.U. after 10 cycles NFock= 10 Conv=0.35D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000176191 -0.000466150 0.000078756 2 6 -0.000253419 0.000440489 0.000121338 3 1 0.000045244 0.000050711 -0.000028042 4 1 -0.000011556 0.000011439 -0.000051084 5 6 0.000017491 0.000016794 -0.000030136 6 1 0.000002934 -0.000022125 0.000019929 7 1 0.000028719 -0.000016500 -0.000003053 8 1 0.000005238 -0.000013978 -0.000005248 9 6 -0.000088506 -0.000016766 -0.000029793 10 1 -0.000011772 -0.000002237 -0.000007541 11 1 0.000019042 -0.000018237 -0.000005314 12 1 0.000001711 -0.000004356 0.000014912 13 6 0.000043186 -0.000052008 0.000000379 14 1 0.000020066 -0.000003122 0.000000760 15 1 -0.000001348 0.000017670 -0.000015462 16 1 0.000011967 0.000015086 0.000006746 17 8 0.000028603 -0.000056728 0.000014909 18 1 -0.000033789 0.000120017 -0.000082054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466150 RMS 0.000103834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608583 RMS 0.000072918 Search for a local minimum. Step number 8 out of a maximum of 97 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 1 2 3 4 5 6 7 8 DE= -2.16D-05 DEPred=-1.75D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 1.2731D+00 1.1071D-01 Trust test= 1.23D+00 RLast= 3.69D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00203 0.00270 0.00310 0.00354 0.00557 Eigenvalues --- 0.04548 0.04890 0.04988 0.05792 0.05811 Eigenvalues --- 0.05848 0.05857 0.05870 0.05903 0.06349 Eigenvalues --- 0.06566 0.08977 0.13740 0.14478 0.14752 Eigenvalues --- 0.15343 0.15995 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16029 0.16114 0.16340 0.16673 Eigenvalues --- 0.21045 0.28644 0.31218 0.31675 0.32540 Eigenvalues --- 0.33963 0.34345 0.34753 0.34757 0.34765 Eigenvalues --- 0.34769 0.34837 0.34848 0.34853 0.35204 Eigenvalues --- 0.35457 0.48658 0.54217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.03953002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12584 -0.03834 -0.02115 -0.12199 0.05563 Iteration 1 RMS(Cart)= 0.00221700 RMS(Int)= 0.00001427 Iteration 2 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93720 -0.00061 -0.00063 -0.00155 -0.00218 2.93502 R2 2.85165 0.00002 0.00000 0.00009 0.00008 2.85173 R3 2.84135 0.00008 0.00038 0.00008 0.00046 2.84181 R4 2.84273 0.00001 0.00053 -0.00021 0.00032 2.84306 R5 2.06527 -0.00001 -0.00005 -0.00009 -0.00015 2.06513 R6 2.06770 -0.00004 0.00021 -0.00023 -0.00002 2.06769 R7 2.59556 0.00000 0.00049 -0.00024 0.00025 2.59581 R8 2.05998 -0.00002 -0.00001 -0.00006 -0.00007 2.05991 R9 2.05735 0.00003 -0.00001 0.00006 0.00005 2.05740 R10 2.06080 0.00001 0.00000 0.00003 0.00003 2.06083 R11 2.06131 0.00000 -0.00001 -0.00001 -0.00002 2.06129 R12 2.06024 -0.00002 -0.00002 -0.00005 -0.00007 2.06017 R13 2.06115 -0.00001 0.00001 -0.00004 -0.00003 2.06112 R14 2.05993 -0.00001 -0.00004 -0.00003 -0.00007 2.05986 R15 2.06219 -0.00002 0.00001 -0.00006 -0.00005 2.06215 R16 2.05783 0.00001 -0.00009 0.00009 0.00001 2.05784 R17 1.82709 -0.00012 0.00014 -0.00023 -0.00009 1.82699 A1 1.89804 -0.00003 0.00017 -0.00034 -0.00018 1.89787 A2 1.89206 0.00001 0.00008 0.00008 0.00015 1.89221 A3 1.91593 -0.00001 0.00046 -0.00040 0.00007 1.91599 A4 1.92239 0.00001 -0.00007 0.00009 0.00002 1.92241 A5 1.91317 0.00000 -0.00007 -0.00009 -0.00017 1.91301 A6 1.92197 0.00003 -0.00054 0.00065 0.00011 1.92208 A7 1.83200 0.00003 0.00021 -0.00006 0.00016 1.83217 A8 1.84877 0.00003 0.00055 0.00003 0.00058 1.84934 A9 1.92891 -0.00016 0.00103 -0.00025 0.00078 1.92969 A10 1.92563 0.00000 -0.00051 0.00049 -0.00002 1.92562 A11 1.91899 0.00000 -0.00116 -0.00059 -0.00175 1.91724 A12 2.00096 0.00009 -0.00001 0.00037 0.00035 2.00131 A13 1.89764 -0.00003 -0.00006 -0.00006 -0.00012 1.89752 A14 1.89332 0.00000 -0.00005 -0.00004 -0.00009 1.89323 A15 1.89872 0.00000 -0.00006 0.00002 -0.00004 1.89868 A16 1.93257 0.00001 0.00012 0.00006 0.00018 1.93275 A17 1.92020 0.00002 0.00000 0.00012 0.00012 1.92031 A18 1.92071 0.00000 0.00004 -0.00009 -0.00006 1.92065 A19 1.90708 0.00002 -0.00001 0.00006 0.00006 1.90714 A20 1.90028 -0.00002 0.00003 -0.00009 -0.00005 1.90023 A21 1.90481 0.00000 -0.00002 -0.00010 -0.00012 1.90469 A22 1.91557 0.00000 0.00000 0.00011 0.00011 1.91568 A23 1.92150 -0.00001 0.00001 -0.00006 -0.00005 1.92145 A24 1.91439 0.00001 -0.00002 0.00007 0.00005 1.91444 A25 1.90050 0.00001 -0.00037 0.00026 -0.00011 1.90039 A26 1.90350 0.00000 -0.00019 0.00017 -0.00003 1.90347 A27 1.89657 0.00002 0.00027 -0.00014 0.00013 1.89670 A28 1.91486 0.00000 0.00012 -0.00005 0.00007 1.91494 A29 1.91806 -0.00002 0.00019 -0.00042 -0.00023 1.91783 A30 1.92995 0.00000 -0.00003 0.00019 0.00016 1.93011 A31 1.94489 0.00002 -0.00056 0.00053 -0.00003 1.94486 D1 -1.04027 0.00002 -0.00110 0.00229 0.00119 -1.03909 D2 -3.07814 -0.00001 -0.00088 0.00175 0.00087 -3.07727 D3 1.02794 -0.00004 -0.00183 0.00143 -0.00040 1.02753 D4 1.04983 0.00002 -0.00105 0.00224 0.00119 1.05102 D5 -0.98804 -0.00002 -0.00082 0.00170 0.00088 -0.98716 D6 3.11804 -0.00004 -0.00178 0.00138 -0.00040 3.11764 D7 -3.13328 0.00005 -0.00139 0.00285 0.00146 -3.13182 D8 1.11204 0.00002 -0.00116 0.00231 0.00115 1.11318 D9 -1.06507 -0.00001 -0.00212 0.00199 -0.00013 -1.06520 D10 -3.08716 0.00001 0.00057 -0.00062 -0.00005 -3.08721 D11 -0.98429 0.00001 0.00066 -0.00061 0.00005 -0.98424 D12 1.10491 0.00001 0.00064 -0.00074 -0.00010 1.10482 D13 1.12489 0.00002 0.00042 -0.00056 -0.00014 1.12475 D14 -3.05541 0.00002 0.00051 -0.00055 -0.00004 -3.05546 D15 -0.96621 0.00001 0.00049 -0.00068 -0.00019 -0.96640 D16 -0.99245 -0.00002 0.00119 -0.00137 -0.00018 -0.99262 D17 1.11043 -0.00002 0.00128 -0.00136 -0.00008 1.11035 D18 -3.08355 -0.00003 0.00126 -0.00149 -0.00022 -3.08378 D19 1.08685 0.00001 -0.00029 0.00074 0.00045 1.08730 D20 -3.10433 0.00001 -0.00027 0.00085 0.00058 -3.10374 D21 -1.01511 0.00001 -0.00028 0.00083 0.00055 -1.01457 D22 -3.12155 -0.00001 -0.00008 0.00042 0.00034 -3.12121 D23 -1.02954 -0.00001 -0.00006 0.00054 0.00047 -1.02907 D24 1.05968 -0.00001 -0.00008 0.00051 0.00043 1.06011 D25 -1.00946 0.00001 -0.00057 0.00078 0.00021 -1.00925 D26 1.08254 0.00001 -0.00056 0.00090 0.00034 1.08289 D27 -3.11143 0.00001 -0.00057 0.00088 0.00031 -3.11112 D28 -3.13965 -0.00003 0.00050 0.00029 0.00078 -3.13886 D29 -1.05050 -0.00003 0.00031 0.00048 0.00079 -1.04971 D30 1.05461 -0.00002 0.00032 0.00072 0.00105 1.05565 D31 1.05977 0.00002 0.00005 0.00101 0.00106 1.06084 D32 -3.13426 0.00002 -0.00013 0.00120 0.00107 -3.13319 D33 -1.02916 0.00002 -0.00012 0.00144 0.00133 -1.02783 D34 -1.05782 -0.00001 0.00054 0.00054 0.00108 -1.05674 D35 1.03133 -0.00001 0.00036 0.00073 0.00109 1.03242 D36 3.13643 0.00000 0.00037 0.00098 0.00134 3.13778 D37 1.82364 -0.00005 -0.00854 -0.00470 -0.01324 1.81041 D38 -2.44514 -0.00010 -0.00835 -0.00526 -0.01362 -2.45876 D39 -0.26392 -0.00002 -0.01000 -0.00480 -0.01480 -0.27873 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.017798 0.001800 NO RMS Displacement 0.002218 0.001200 NO Predicted change in Energy=-1.948920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488342 -1.646780 0.006901 2 6 0 0.028216 -3.111467 -0.004344 3 1 0 -0.370883 -3.544595 -0.924872 4 1 0 -0.419862 -3.595216 0.868827 5 6 0 0.021271 -0.943480 -1.227183 6 1 0 -0.294839 0.099119 -1.191345 7 1 0 1.107429 -1.016720 -1.242258 8 1 0 -0.398504 -1.430933 -2.107786 9 6 0 -1.991927 -1.673268 0.004248 10 1 0 -2.344910 -2.165705 0.911293 11 1 0 -2.362662 -0.648520 -0.026935 12 1 0 -2.338313 -2.216315 -0.875943 13 6 0 0.014793 -0.938930 1.235425 14 1 0 -0.358066 0.085335 1.230011 15 1 0 -0.351591 -1.459428 2.121795 16 1 0 1.103565 -0.936841 1.215284 17 8 0 1.401290 -3.138616 -0.033147 18 1 0 1.768519 -3.359383 0.833521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.553147 0.000000 3 H 2.117475 1.092819 0.000000 4 H 2.131668 1.094172 1.795081 0.000000 5 C 1.509072 2.489086 2.647825 3.408747 0.000000 6 H 2.126359 3.438197 3.654237 4.231790 1.090056 7 H 2.122229 2.661785 2.945555 3.665779 1.088729 8 H 2.127572 2.725941 2.422317 3.680326 1.090543 9 C 1.503821 2.479812 2.644412 2.629215 2.470218 10 H 2.129332 2.713776 3.028138 2.398148 3.415512 11 H 2.123851 3.432625 3.627771 3.641411 2.685280 12 H 2.127481 2.676087 2.374342 2.937012 2.703907 13 C 1.504482 2.501424 3.406629 2.716463 2.462620 14 H 2.124428 3.448534 4.221384 3.698747 2.690754 15 H 2.127576 2.719182 3.691947 2.477131 3.408941 16 H 2.120936 2.715302 3.681664 3.083475 2.671526 17 O 2.407880 1.373644 2.024992 2.082938 2.854609 18 H 2.951226 1.947341 2.775481 2.201335 3.624357 6 7 8 9 10 6 H 0.000000 7 H 1.792775 0.000000 8 H 1.786525 1.785649 0.000000 9 C 2.729635 3.404533 2.656768 0.000000 10 H 3.708546 4.228072 3.666501 1.090790 0.000000 11 H 2.488113 3.695147 2.966484 1.090195 1.783939 12 H 3.104271 3.666926 2.428399 1.090697 1.787965 13 C 2.657561 2.709025 3.404400 2.466166 2.679223 14 H 2.422221 3.078038 3.666278 2.695308 3.019324 15 H 3.661856 3.693452 4.229938 2.687087 2.436691 16 H 2.969952 2.458844 3.680100 3.404557 3.673486 17 O 3.834215 2.459827 3.234125 3.696291 3.984035 18 H 4.507634 3.199058 4.131126 4.203765 4.283832 11 12 13 14 15 11 H 0.000000 12 H 1.783084 0.000000 13 C 2.707430 3.409793 0.000000 14 H 2.477269 3.695134 1.090033 0.000000 15 H 3.052707 3.675102 1.091241 1.783708 0.000000 16 H 3.693368 4.225731 1.088961 1.783655 1.792300 17 O 4.513086 3.942787 2.893141 3.883910 3.245926 18 H 5.015558 4.592923 3.015904 4.067635 3.124795 16 17 18 16 H 0.000000 17 O 2.548535 0.000000 18 H 2.540987 0.966804 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5526713 2.6797947 2.6731871 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8903446333 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= 0.000902 -0.001010 0.000172 Rot= 1.000000 -0.000061 -0.000060 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394707838 A.U. after 9 cycles NFock= 9 Conv=0.89D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000040471 -0.000099566 0.000101457 2 6 -0.000021494 0.000092141 -0.000016171 3 1 0.000007555 -0.000018533 -0.000001876 4 1 0.000015835 0.000013716 -0.000004394 5 6 0.000002814 0.000042135 -0.000029291 6 1 0.000006683 0.000001174 0.000002673 7 1 -0.000000272 -0.000011055 -0.000009572 8 1 0.000002840 -0.000001189 0.000001890 9 6 0.000002655 -0.000003084 -0.000016207 10 1 0.000001518 -0.000003064 0.000003056 11 1 0.000013264 -0.000001078 -0.000000885 12 1 0.000005823 -0.000006939 0.000002977 13 6 -0.000033462 -0.000058630 -0.000065168 14 1 0.000014533 0.000017007 0.000014562 15 1 -0.000008783 0.000012310 0.000001708 16 1 0.000008403 0.000017588 0.000000441 17 8 -0.000057772 0.000015851 0.000051063 18 1 -0.000000612 -0.000008784 -0.000036262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101457 RMS 0.000031367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108013 RMS 0.000017570 Search for a local minimum. Step number 9 out of a maximum of 97 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 1 2 3 4 5 6 7 8 9 DE= -1.74D-06 DEPred=-1.95D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2731D+00 7.4089D-02 Trust test= 8.93D-01 RLast= 2.47D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00203 0.00277 0.00348 0.00377 0.00554 Eigenvalues --- 0.04492 0.04882 0.04955 0.05793 0.05816 Eigenvalues --- 0.05849 0.05856 0.05875 0.05904 0.06432 Eigenvalues --- 0.06566 0.08474 0.13769 0.14489 0.14777 Eigenvalues --- 0.15428 0.15993 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16029 0.16112 0.16367 0.16775 Eigenvalues --- 0.19674 0.29111 0.31304 0.31656 0.32170 Eigenvalues --- 0.33970 0.34256 0.34754 0.34756 0.34767 Eigenvalues --- 0.34769 0.34839 0.34846 0.34855 0.35218 Eigenvalues --- 0.35296 0.47859 0.54037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.97715891D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00030 0.02986 -0.09842 0.04934 0.01892 Iteration 1 RMS(Cart)= 0.00063738 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93502 -0.00011 -0.00052 -0.00024 -0.00076 2.93427 R2 2.85173 0.00005 0.00005 0.00017 0.00021 2.85195 R3 2.84181 -0.00002 0.00004 -0.00005 -0.00002 2.84179 R4 2.84306 -0.00005 0.00006 -0.00013 -0.00007 2.84299 R5 2.06513 0.00001 0.00004 0.00002 0.00006 2.06519 R6 2.06769 -0.00002 -0.00004 -0.00001 -0.00004 2.06764 R7 2.59581 -0.00006 0.00018 -0.00010 0.00007 2.59588 R8 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R9 2.05740 0.00000 0.00000 0.00000 -0.00001 2.05739 R10 2.06083 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06129 0.00000 -0.00001 0.00001 0.00001 2.06130 R12 2.06017 -0.00001 -0.00001 -0.00002 -0.00002 2.06015 R13 2.06112 0.00000 -0.00001 0.00000 -0.00001 2.06111 R14 2.05986 0.00001 -0.00001 0.00003 0.00002 2.05988 R15 2.06215 0.00000 -0.00001 0.00000 -0.00001 2.06214 R16 2.05784 0.00001 0.00000 0.00001 0.00001 2.05784 R17 1.82699 -0.00003 -0.00003 -0.00005 -0.00007 1.82692 A1 1.89787 0.00001 0.00004 0.00005 0.00009 1.89796 A2 1.89221 -0.00001 0.00006 -0.00013 -0.00006 1.89215 A3 1.91599 0.00000 -0.00003 0.00015 0.00012 1.91611 A4 1.92241 0.00000 -0.00004 -0.00007 -0.00012 1.92229 A5 1.91301 -0.00001 -0.00005 0.00000 -0.00005 1.91295 A6 1.92208 0.00001 0.00003 -0.00001 0.00003 1.92210 A7 1.83217 0.00002 0.00016 0.00013 0.00029 1.83246 A8 1.84934 0.00000 0.00009 0.00002 0.00012 1.84946 A9 1.92969 -0.00002 -0.00041 0.00010 -0.00030 1.92939 A10 1.92562 0.00000 -0.00002 -0.00004 -0.00005 1.92556 A11 1.91724 0.00000 0.00030 -0.00013 0.00017 1.91741 A12 2.00131 0.00000 -0.00012 -0.00006 -0.00018 2.00113 A13 1.89752 0.00000 -0.00003 0.00003 0.00000 1.89752 A14 1.89323 0.00000 0.00000 0.00001 0.00001 1.89324 A15 1.89868 0.00000 -0.00002 -0.00002 -0.00004 1.89864 A16 1.93275 0.00000 0.00002 0.00002 0.00004 1.93279 A17 1.92031 0.00000 0.00003 0.00002 0.00005 1.92037 A18 1.92065 -0.00001 0.00000 -0.00006 -0.00006 1.92059 A19 1.90714 0.00000 -0.00005 0.00004 -0.00001 1.90712 A20 1.90023 -0.00001 -0.00004 -0.00007 -0.00011 1.90012 A21 1.90469 -0.00001 -0.00001 -0.00003 -0.00005 1.90464 A22 1.91568 0.00001 0.00004 0.00003 0.00006 1.91575 A23 1.92145 0.00000 0.00003 -0.00002 0.00001 1.92146 A24 1.91444 0.00001 0.00004 0.00006 0.00009 1.91453 A25 1.90039 0.00003 -0.00004 0.00015 0.00011 1.90050 A26 1.90347 0.00000 -0.00005 0.00006 0.00001 1.90348 A27 1.89670 0.00001 -0.00008 0.00008 -0.00001 1.89669 A28 1.91494 -0.00002 0.00005 -0.00011 -0.00006 1.91487 A29 1.91783 -0.00002 0.00011 -0.00022 -0.00011 1.91772 A30 1.93011 0.00000 0.00001 0.00005 0.00006 1.93017 A31 1.94486 0.00002 0.00001 0.00006 0.00007 1.94493 D1 -1.03909 0.00000 -0.00044 0.00013 -0.00030 -1.03939 D2 -3.07727 -0.00001 -0.00053 0.00011 -0.00043 -3.07769 D3 1.02753 0.00000 -0.00020 0.00011 -0.00009 1.02744 D4 1.05102 0.00000 -0.00043 0.00000 -0.00043 1.05059 D5 -0.98716 -0.00001 -0.00053 -0.00002 -0.00055 -0.98771 D6 3.11764 0.00000 -0.00019 -0.00002 -0.00022 3.11742 D7 -3.13182 0.00001 -0.00037 0.00001 -0.00036 -3.13219 D8 1.11318 0.00000 -0.00047 -0.00002 -0.00049 1.11270 D9 -1.06520 0.00000 -0.00014 -0.00002 -0.00015 -1.06536 D10 -3.08721 0.00000 0.00021 0.00068 0.00088 -3.08633 D11 -0.98424 0.00000 0.00021 0.00072 0.00094 -0.98330 D12 1.10482 0.00000 0.00020 0.00065 0.00084 1.10566 D13 1.12475 0.00001 0.00013 0.00084 0.00097 1.12573 D14 -3.05546 0.00001 0.00014 0.00089 0.00103 -3.05443 D15 -0.96640 0.00001 0.00012 0.00081 0.00093 -0.96547 D16 -0.99262 0.00000 0.00016 0.00089 0.00105 -0.99157 D17 1.11035 0.00001 0.00016 0.00094 0.00110 1.11146 D18 -3.08378 0.00000 0.00015 0.00086 0.00101 -3.08277 D19 1.08730 0.00000 -0.00019 0.00048 0.00029 1.08759 D20 -3.10374 0.00000 -0.00020 0.00049 0.00029 -3.10345 D21 -1.01457 0.00000 -0.00018 0.00050 0.00032 -1.01425 D22 -3.12121 0.00000 -0.00013 0.00042 0.00029 -3.12091 D23 -1.02907 0.00000 -0.00014 0.00044 0.00030 -1.02877 D24 1.06011 0.00000 -0.00013 0.00045 0.00032 1.06043 D25 -1.00925 0.00000 -0.00021 0.00038 0.00017 -1.00908 D26 1.08289 0.00000 -0.00022 0.00039 0.00018 1.08306 D27 -3.11112 0.00000 -0.00020 0.00040 0.00020 -3.11092 D28 -3.13886 0.00000 -0.00113 0.00060 -0.00053 -3.13940 D29 -1.04971 0.00000 -0.00113 0.00059 -0.00054 -1.05025 D30 1.05565 0.00001 -0.00120 0.00073 -0.00046 1.05519 D31 1.06084 -0.00001 -0.00112 0.00044 -0.00068 1.06015 D32 -3.13319 -0.00001 -0.00112 0.00043 -0.00069 -3.13388 D33 -1.02783 0.00000 -0.00119 0.00057 -0.00061 -1.02844 D34 -1.05674 0.00000 -0.00106 0.00053 -0.00052 -1.05726 D35 1.03242 -0.00001 -0.00105 0.00052 -0.00053 1.03189 D36 3.13778 0.00000 -0.00112 0.00067 -0.00045 3.13732 D37 1.81041 0.00000 0.00339 0.00002 0.00341 1.81382 D38 -2.45876 0.00002 0.00352 0.00016 0.00369 -2.45508 D39 -0.27873 0.00001 0.00365 -0.00004 0.00361 -0.27512 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003509 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-1.240070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488306 -1.646811 0.006994 2 6 0 0.028243 -3.111078 -0.004193 3 1 0 -0.370939 -3.544651 -0.924512 4 1 0 -0.419385 -3.594816 0.869186 5 6 0 0.021240 -0.943341 -1.227159 6 1 0 -0.294236 0.099427 -1.190831 7 1 0 1.107341 -1.017258 -1.242761 8 1 0 -0.399185 -1.430298 -2.107723 9 6 0 -1.991878 -1.673519 0.004142 10 1 0 -2.344900 -2.165758 0.911284 11 1 0 -2.362644 -0.648807 -0.027386 12 1 0 -2.338013 -2.216893 -0.875942 13 6 0 0.014584 -0.938776 1.235465 14 1 0 -0.357920 0.085628 1.229729 15 1 0 -0.352267 -1.458900 2.121856 16 1 0 1.103366 -0.936953 1.215672 17 8 0 1.401363 -3.137697 -0.033094 18 1 0 1.768719 -3.361240 0.832765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552747 0.000000 3 H 2.117374 1.092849 0.000000 4 H 2.131396 1.094150 1.795053 0.000000 5 C 1.509185 2.488931 2.648058 3.408685 0.000000 6 H 2.126451 3.437942 3.654601 4.231638 1.090050 7 H 2.122336 2.661313 2.945218 3.665381 1.088725 8 H 2.127639 2.726272 2.423071 3.680698 1.090540 9 C 1.503812 2.479422 2.644045 2.629147 2.470204 10 H 2.129317 2.713583 3.027873 2.398246 3.415533 11 H 2.123756 3.432151 3.627346 3.641300 2.684978 12 H 2.127437 2.675571 2.373748 2.936882 2.703954 13 C 1.504444 2.501166 3.406569 2.716070 2.462637 14 H 2.124483 3.448277 4.221356 3.698572 2.690509 15 H 2.127547 2.719294 3.692027 2.477059 3.408989 16 H 2.120901 2.714918 3.681583 3.082703 2.671789 17 O 2.407321 1.373683 2.025165 2.082833 2.854072 18 H 2.952173 1.947392 2.774851 2.200838 3.625356 6 7 8 9 10 6 H 0.000000 7 H 1.792792 0.000000 8 H 1.786551 1.785604 0.000000 9 C 2.730070 3.404497 2.656276 0.000000 10 H 3.708797 4.228112 3.666213 1.090794 0.000000 11 H 2.488326 3.695090 2.965418 1.090182 1.783973 12 H 3.105079 3.666626 2.427977 1.090693 1.787971 13 C 2.657094 2.709591 3.404366 2.466149 2.679130 14 H 2.421437 3.078401 3.665832 2.695641 3.019641 15 H 3.661371 3.694069 4.229936 2.686838 2.436333 16 H 2.969618 2.459747 3.680490 3.404537 3.673302 17 O 3.833325 2.458862 3.234388 3.695848 3.983843 18 H 4.508541 3.199918 4.132168 4.204415 4.284531 11 12 13 14 15 11 H 0.000000 12 H 1.783129 0.000000 13 C 2.707413 3.409741 0.000000 14 H 2.477630 3.695432 1.090044 0.000000 15 H 3.052394 3.674851 1.091236 1.783672 0.000000 16 H 3.693433 4.225658 1.088964 1.783599 1.792335 17 O 4.512467 3.942234 2.892689 3.883249 3.246134 18 H 5.016504 4.592870 3.017862 4.069530 3.127177 16 17 18 16 H 0.000000 17 O 2.547841 0.000000 18 H 2.542927 0.966765 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5527279 2.6802792 2.6737296 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9036192421 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2OH +\DW_NCH33CH2OH_OPT2.chk" B after Tr= -0.000472 0.000355 0.000059 Rot= 1.000000 0.000001 0.000014 -0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394707973 A.U. after 8 cycles NFock= 8 Conv=0.51D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000741 -0.000007054 0.000043419 2 6 0.000021031 0.000016289 -0.000004625 3 1 -0.000002880 0.000001201 -0.000000196 4 1 -0.000002547 0.000001153 -0.000002816 5 6 0.000002329 0.000011818 -0.000019426 6 1 0.000000834 -0.000002227 0.000003117 7 1 0.000002762 -0.000002969 0.000005556 8 1 -0.000000805 -0.000002660 0.000002284 9 6 -0.000001739 0.000007456 -0.000007338 10 1 -0.000000431 0.000001474 0.000000316 11 1 -0.000002645 -0.000000390 -0.000001004 12 1 -0.000001327 -0.000001097 0.000002416 13 6 -0.000009235 -0.000029761 -0.000035586 14 1 0.000001665 0.000004541 0.000002899 15 1 -0.000000613 0.000003484 0.000002891 16 1 0.000004898 0.000003689 0.000001498 17 8 -0.000014542 -0.000010473 0.000012969 18 1 0.000003988 0.000005525 -0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043419 RMS 0.000010824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032718 RMS 0.000005028 Search for a local minimum. Step number 10 out of a maximum of 97 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 1 2 3 4 5 6 7 8 9 10 DE= -1.35D-07 DEPred=-1.24D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.25D-03 DXMaxT set to 7.57D-01 ITU= 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00210 0.00277 0.00350 0.00378 0.00556 Eigenvalues --- 0.04488 0.04853 0.05048 0.05774 0.05794 Eigenvalues --- 0.05847 0.05863 0.05875 0.05885 0.06469 Eigenvalues --- 0.06479 0.08810 0.13707 0.14538 0.14776 Eigenvalues --- 0.15372 0.15724 0.15999 0.16002 0.16008 Eigenvalues --- 0.16021 0.16077 0.16147 0.16469 0.16656 Eigenvalues --- 0.19495 0.29271 0.29428 0.31794 0.32329 Eigenvalues --- 0.33955 0.34099 0.34754 0.34760 0.34765 Eigenvalues --- 0.34770 0.34825 0.34840 0.34861 0.35202 Eigenvalues --- 0.35261 0.46774 0.53829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.12740955D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98092 0.07066 -0.06056 0.00224 0.00674 Iteration 1 RMS(Cart)= 0.00017724 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93427 -0.00001 -0.00001 0.00000 -0.00001 2.93426 R2 2.85195 0.00001 -0.00001 0.00005 0.00004 2.85199 R3 2.84179 0.00001 0.00000 0.00001 0.00001 2.84180 R4 2.84299 -0.00003 -0.00003 -0.00010 -0.00012 2.84287 R5 2.06519 0.00000 -0.00001 0.00001 0.00000 2.06518 R6 2.06764 0.00000 -0.00001 0.00001 -0.00001 2.06764 R7 2.59588 -0.00001 -0.00004 -0.00001 -0.00005 2.59583 R8 2.05990 0.00000 0.00000 0.00000 -0.00001 2.05989 R9 2.05739 0.00000 0.00000 0.00000 0.00001 2.05740 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R13 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R14 2.05988 0.00000 0.00000 0.00001 0.00001 2.05990 R15 2.06214 0.00000 0.00000 0.00001 0.00000 2.06214 R16 2.05784 0.00000 0.00001 0.00001 0.00001 2.05786 R17 1.82692 -0.00001 -0.00001 0.00000 -0.00001 1.82691 A1 1.89796 0.00000 -0.00003 0.00000 -0.00003 1.89792 A2 1.89215 0.00000 0.00000 0.00004 0.00004 1.89220 A3 1.91611 0.00000 -0.00003 0.00001 -0.00002 1.91609 A4 1.92229 0.00000 0.00001 -0.00002 -0.00001 1.92229 A5 1.91295 0.00000 0.00000 -0.00003 -0.00003 1.91293 A6 1.92210 0.00000 0.00004 0.00000 0.00004 1.92214 A7 1.83246 0.00000 -0.00003 0.00002 -0.00001 1.83244 A8 1.84946 0.00000 -0.00002 -0.00001 -0.00004 1.84943 A9 1.92939 0.00001 0.00000 0.00008 0.00008 1.92947 A10 1.92556 0.00000 0.00004 -0.00005 -0.00001 1.92555 A11 1.91741 0.00000 -0.00004 0.00001 -0.00004 1.91737 A12 2.00113 0.00000 0.00005 -0.00004 0.00001 2.00114 A13 1.89752 0.00000 0.00000 0.00000 -0.00001 1.89751 A14 1.89324 -0.00001 0.00000 -0.00006 -0.00006 1.89319 A15 1.89864 0.00000 0.00000 -0.00002 -0.00001 1.89863 A16 1.93279 0.00000 0.00000 0.00002 0.00002 1.93281 A17 1.92037 0.00000 0.00000 0.00003 0.00003 1.92040 A18 1.92059 0.00000 0.00000 0.00003 0.00002 1.92061 A19 1.90712 0.00000 0.00001 -0.00002 -0.00001 1.90711 A20 1.90012 0.00000 0.00001 0.00003 0.00003 1.90015 A21 1.90464 0.00000 0.00000 0.00001 0.00001 1.90465 A22 1.91575 0.00000 0.00000 -0.00001 -0.00001 1.91574 A23 1.92146 0.00000 -0.00001 -0.00001 -0.00002 1.92144 A24 1.91453 0.00000 0.00000 0.00001 0.00000 1.91454 A25 1.90050 0.00000 0.00001 0.00002 0.00003 1.90053 A26 1.90348 0.00000 0.00001 0.00003 0.00004 1.90352 A27 1.89669 0.00000 0.00001 0.00003 0.00004 1.89673 A28 1.91487 0.00000 -0.00001 -0.00003 -0.00004 1.91483 A29 1.91772 0.00000 -0.00003 -0.00004 -0.00007 1.91765 A30 1.93017 0.00000 0.00000 0.00000 0.00001 1.93017 A31 1.94493 0.00001 0.00004 0.00005 0.00009 1.94502 D1 -1.03939 0.00000 0.00009 0.00000 0.00009 -1.03930 D2 -3.07769 0.00000 0.00007 0.00005 0.00012 -3.07757 D3 1.02744 0.00000 0.00002 0.00006 0.00008 1.02752 D4 1.05059 0.00000 0.00008 0.00001 0.00009 1.05068 D5 -0.98771 0.00000 0.00006 0.00006 0.00012 -0.98759 D6 3.11742 0.00000 0.00001 0.00007 0.00008 3.11751 D7 -3.13219 0.00000 0.00012 0.00003 0.00016 -3.13203 D8 1.11270 0.00000 0.00010 0.00008 0.00019 1.11288 D9 -1.06536 0.00000 0.00005 0.00009 0.00015 -1.06521 D10 -3.08633 0.00000 0.00004 0.00010 0.00014 -3.08619 D11 -0.98330 0.00000 0.00004 0.00008 0.00013 -0.98318 D12 1.10566 0.00000 0.00004 0.00007 0.00011 1.10577 D13 1.12573 0.00000 0.00005 0.00006 0.00011 1.12584 D14 -3.05443 0.00000 0.00005 0.00004 0.00010 -3.05433 D15 -0.96547 0.00000 0.00005 0.00003 0.00008 -0.96538 D16 -0.99157 0.00000 -0.00001 0.00009 0.00008 -0.99149 D17 1.11146 0.00000 -0.00001 0.00008 0.00006 1.11152 D18 -3.08277 0.00000 -0.00001 0.00007 0.00005 -3.08271 D19 1.08759 0.00000 0.00008 0.00029 0.00038 1.08797 D20 -3.10345 0.00000 0.00009 0.00029 0.00038 -3.10307 D21 -1.01425 0.00000 0.00009 0.00032 0.00040 -1.01385 D22 -3.12091 0.00000 0.00005 0.00031 0.00036 -3.12055 D23 -1.02877 0.00000 0.00006 0.00030 0.00036 -1.02841 D24 1.06043 0.00000 0.00006 0.00033 0.00039 1.06082 D25 -1.00908 0.00000 0.00009 0.00026 0.00035 -1.00873 D26 1.08306 0.00000 0.00010 0.00026 0.00035 1.08342 D27 -3.11092 0.00000 0.00010 0.00028 0.00038 -3.11054 D28 -3.13940 0.00000 -0.00002 0.00001 -0.00001 -3.13940 D29 -1.05025 0.00000 -0.00002 0.00000 -0.00002 -1.05026 D30 1.05519 0.00000 0.00000 0.00003 0.00004 1.05523 D31 1.06015 0.00000 0.00004 0.00002 0.00006 1.06022 D32 -3.13388 0.00000 0.00004 0.00001 0.00005 -3.13383 D33 -1.02844 0.00000 0.00006 0.00004 0.00011 -1.02834 D34 -1.05726 0.00000 -0.00001 0.00007 0.00006 -1.05720 D35 1.03189 0.00000 0.00000 0.00005 0.00005 1.03194 D36 3.13732 0.00000 0.00002 0.00009 0.00010 3.13743 D37 1.81382 0.00000 -0.00047 -0.00018 -0.00065 1.81317 D38 -2.45508 0.00000 -0.00054 -0.00010 -0.00064 -2.45572 D39 -0.27512 0.00000 -0.00048 -0.00019 -0.00067 -0.27579 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-9.685830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5038 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0928 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3737 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R14 R(13,14) 1.09 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0912 -DE/DX = 0.0 ! ! R16 R(13,16) 1.089 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7449 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.4123 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7851 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.1393 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.6042 -DE/DX = 0.0 ! ! A6 A(9,1,13) 110.1283 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.992 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.9663 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5458 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3267 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.8593 -DE/DX = 0.0 ! ! A12 A(4,2,17) 114.6561 -DE/DX = 0.0 ! ! A13 A(1,5,6) 108.7197 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.4748 -DE/DX = 0.0 ! ! A15 A(1,5,8) 108.7842 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.7409 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.0289 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.0416 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.2702 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.8688 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.1281 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.7642 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0917 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.6947 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.8905 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.0616 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.6726 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.714 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.8773 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.5904 -DE/DX = 0.0 ! ! A31 A(2,17,18) 111.4363 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -59.5526 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -176.3387 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 58.868 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 60.1946 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -56.5915 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 178.6153 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -179.4611 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 63.7527 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -61.0405 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -176.8338 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -56.3391 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 63.3497 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 64.4994 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -175.0059 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) -55.3171 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -56.8129 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 63.6818 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) -176.6294 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 62.3144 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -177.8146 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -58.1122 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) -178.8151 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -58.9442 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) 60.7582 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -57.816 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 62.055 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -178.2427 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) -179.8742 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -60.1747 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) 60.4579 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) 60.7423 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -179.5582 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) -58.9256 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -60.5767 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 59.1228 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 179.7555 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) 103.9243 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) -140.6655 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) -15.763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488306 -1.646811 0.006994 2 6 0 0.028243 -3.111078 -0.004193 3 1 0 -0.370939 -3.544651 -0.924512 4 1 0 -0.419385 -3.594816 0.869186 5 6 0 0.021240 -0.943341 -1.227159 6 1 0 -0.294236 0.099427 -1.190831 7 1 0 1.107341 -1.017258 -1.242761 8 1 0 -0.399185 -1.430298 -2.107723 9 6 0 -1.991878 -1.673519 0.004142 10 1 0 -2.344900 -2.165758 0.911284 11 1 0 -2.362644 -0.648807 -0.027386 12 1 0 -2.338013 -2.216893 -0.875942 13 6 0 0.014584 -0.938776 1.235465 14 1 0 -0.357920 0.085628 1.229729 15 1 0 -0.352267 -1.458900 2.121856 16 1 0 1.103366 -0.936953 1.215672 17 8 0 1.401363 -3.137697 -0.033094 18 1 0 1.768719 -3.361240 0.832765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552747 0.000000 3 H 2.117374 1.092849 0.000000 4 H 2.131396 1.094150 1.795053 0.000000 5 C 1.509185 2.488931 2.648058 3.408685 0.000000 6 H 2.126451 3.437942 3.654601 4.231638 1.090050 7 H 2.122336 2.661313 2.945218 3.665381 1.088725 8 H 2.127639 2.726272 2.423071 3.680698 1.090540 9 C 1.503812 2.479422 2.644045 2.629147 2.470204 10 H 2.129317 2.713583 3.027873 2.398246 3.415533 11 H 2.123756 3.432151 3.627346 3.641300 2.684978 12 H 2.127437 2.675571 2.373748 2.936882 2.703954 13 C 1.504444 2.501166 3.406569 2.716070 2.462637 14 H 2.124483 3.448277 4.221356 3.698572 2.690509 15 H 2.127547 2.719294 3.692027 2.477059 3.408989 16 H 2.120901 2.714918 3.681583 3.082703 2.671789 17 O 2.407321 1.373683 2.025165 2.082833 2.854072 18 H 2.952173 1.947392 2.774851 2.200838 3.625356 6 7 8 9 10 6 H 0.000000 7 H 1.792792 0.000000 8 H 1.786551 1.785604 0.000000 9 C 2.730070 3.404497 2.656276 0.000000 10 H 3.708797 4.228112 3.666213 1.090794 0.000000 11 H 2.488326 3.695090 2.965418 1.090182 1.783973 12 H 3.105079 3.666626 2.427977 1.090693 1.787971 13 C 2.657094 2.709591 3.404366 2.466149 2.679130 14 H 2.421437 3.078401 3.665832 2.695641 3.019641 15 H 3.661371 3.694069 4.229936 2.686838 2.436333 16 H 2.969618 2.459747 3.680490 3.404537 3.673302 17 O 3.833325 2.458862 3.234388 3.695848 3.983843 18 H 4.508541 3.199918 4.132168 4.204415 4.284531 11 12 13 14 15 11 H 0.000000 12 H 1.783129 0.000000 13 C 2.707413 3.409741 0.000000 14 H 2.477630 3.695432 1.090044 0.000000 15 H 3.052394 3.674851 1.091236 1.783672 0.000000 16 H 3.693433 4.225658 1.088964 1.783599 1.792335 17 O 4.512467 3.942234 2.892689 3.883249 3.246134 18 H 5.016504 4.592870 3.017862 4.069530 3.127177 16 17 18 16 H 0.000000 17 O 2.547841 0.000000 18 H 2.542927 0.966765 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5527279 2.6802792 2.6737296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17540 -0.92490 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06445 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02877 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07485 0.29047 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31335 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53803 0.54801 0.56263 0.58432 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64452 0.66457 0.66781 Alpha virt. eigenvalues -- 0.68393 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74219 0.75660 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83376 0.89922 0.99089 1.03815 1.06075 Alpha virt. eigenvalues -- 1.19245 1.26025 1.26838 1.27811 1.30632 Alpha virt. eigenvalues -- 1.31472 1.42941 1.43196 1.55184 1.60222 Alpha virt. eigenvalues -- 1.60802 1.62959 1.63729 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68973 1.69913 1.72328 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85772 1.86329 1.87872 1.89284 Alpha virt. eigenvalues -- 1.90825 1.91286 1.91718 1.93146 1.93499 Alpha virt. eigenvalues -- 2.05321 2.11107 2.11931 2.14374 2.20439 Alpha virt. eigenvalues -- 2.22419 2.23115 2.27105 2.39907 2.40658 Alpha virt. eigenvalues -- 2.41762 2.44843 2.45106 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48938 2.50535 2.53002 2.63706 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70204 2.73456 2.74437 2.74783 Alpha virt. eigenvalues -- 2.76835 2.81840 2.97623 3.03967 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25585 3.28284 3.31122 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98777 4.31197 4.33469 4.34017 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962852 0.165904 -0.048974 -0.039493 0.234242 -0.029293 2 C 0.165904 4.733975 0.402648 0.386350 -0.039809 0.003543 3 H -0.048974 0.402648 0.530552 -0.033451 -0.004802 -0.000042 4 H -0.039493 0.386350 -0.033451 0.556284 0.004341 -0.000158 5 C 0.234242 -0.039809 -0.004802 0.004341 4.938261 0.391116 6 H -0.029293 0.003543 -0.000042 -0.000158 0.391116 0.505077 7 H -0.028622 -0.005801 -0.000240 0.000337 0.389122 -0.022298 8 H -0.030280 -0.002213 0.003716 -0.000023 0.389072 -0.024010 9 C 0.232365 -0.035593 -0.000492 0.000312 -0.043572 -0.003284 10 H -0.029726 -0.003342 -0.000400 0.003946 0.003940 -0.000009 11 H -0.027541 0.002800 -0.000247 -0.000068 -0.002434 0.003094 12 H -0.029916 -0.002564 0.004624 -0.000731 -0.003423 -0.000321 13 C 0.225070 -0.033160 0.004591 -0.005392 -0.046597 -0.003246 14 H -0.028513 0.003677 -0.000144 -0.000040 -0.003364 0.003398 15 H -0.030475 -0.002095 -0.000034 0.003613 0.003935 0.000049 16 H -0.032514 -0.003732 0.000226 0.000186 -0.002798 -0.000538 17 O -0.062564 0.274734 -0.037694 -0.025103 -0.004480 0.000073 18 H 0.000488 -0.025481 0.005452 -0.011229 0.000025 -0.000005 7 8 9 10 11 12 1 N -0.028622 -0.030280 0.232365 -0.029726 -0.027541 -0.029916 2 C -0.005801 -0.002213 -0.035593 -0.003342 0.002800 -0.002564 3 H -0.000240 0.003716 -0.000492 -0.000400 -0.000247 0.004624 4 H 0.000337 -0.000023 0.000312 0.003946 -0.000068 -0.000731 5 C 0.389122 0.389072 -0.043572 0.003940 -0.002434 -0.003423 6 H -0.022298 -0.024010 -0.003284 -0.000009 0.003094 -0.000321 7 H 0.473989 -0.021560 0.003707 -0.000182 0.000006 0.000017 8 H -0.021560 0.506185 -0.002722 0.000043 -0.000518 0.003261 9 C 0.003707 -0.002722 4.920477 0.389134 0.391296 0.389736 10 H -0.000182 0.000043 0.389134 0.506263 -0.023208 -0.023638 11 H 0.000006 -0.000518 0.391296 -0.023208 0.496934 -0.023138 12 H 0.000017 0.003261 0.389736 -0.023638 -0.023138 0.501408 13 C -0.003000 0.003874 -0.042115 -0.003093 -0.003453 0.004071 14 H -0.000308 0.000019 -0.002646 -0.000386 0.002950 0.000010 15 H 0.000014 -0.000202 -0.003159 0.003267 -0.000344 0.000004 16 H 0.003208 0.000042 0.004100 0.000036 -0.000054 -0.000187 17 O 0.011022 -0.000240 0.002112 0.000026 -0.000081 0.000045 18 H -0.000289 0.000003 -0.000082 -0.000013 0.000003 0.000004 13 14 15 16 17 18 1 N 0.225070 -0.028513 -0.030475 -0.032514 -0.062564 0.000488 2 C -0.033160 0.003677 -0.002095 -0.003732 0.274734 -0.025481 3 H 0.004591 -0.000144 -0.000034 0.000226 -0.037694 0.005452 4 H -0.005392 -0.000040 0.003613 0.000186 -0.025103 -0.011229 5 C -0.046597 -0.003364 0.003935 -0.002798 -0.004480 0.000025 6 H -0.003246 0.003398 0.000049 -0.000538 0.000073 -0.000005 7 H -0.003000 -0.000308 0.000014 0.003208 0.011022 -0.000289 8 H 0.003874 0.000019 -0.000202 0.000042 -0.000240 0.000003 9 C -0.042115 -0.002646 -0.003159 0.004100 0.002112 -0.000082 10 H -0.003093 -0.000386 0.003267 0.000036 0.000026 -0.000013 11 H -0.003453 0.002950 -0.000344 -0.000054 -0.000081 0.000003 12 H 0.004071 0.000010 0.000004 -0.000187 0.000045 0.000004 13 C 4.942789 0.392164 0.387541 0.386618 -0.000107 0.001967 14 H 0.392164 0.493664 -0.023184 -0.021879 0.000203 -0.000018 15 H 0.387541 -0.023184 0.514747 -0.023885 -0.000480 -0.000044 16 H 0.386618 -0.021879 -0.023885 0.498310 0.010598 0.000201 17 O -0.000107 0.000203 -0.000480 0.010598 8.022634 0.297585 18 H 0.001967 -0.000018 -0.000044 0.000201 0.297585 0.377020 Mulliken charges: 1 1 N -0.403010 2 C 0.180159 3 H 0.174712 4 H 0.160320 5 C -0.202774 6 H 0.176856 7 H 0.200876 8 H 0.175553 9 C -0.199573 10 H 0.177342 11 H 0.184003 12 H 0.180736 13 C -0.208523 14 H 0.184396 15 H 0.170734 16 H 0.182064 17 O -0.488285 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403010 2 C 0.515191 5 C 0.350511 9 C 0.342508 13 C 0.328671 17 O -0.133871 Electronic spatial extent (au): = 1258.6745 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3639 Y= -8.5993 Z= 1.4760 Tot= 9.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2191 YY= -14.0303 ZZ= -29.6314 XY= 3.3154 XZ= 3.0893 YZ= -5.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9255 YY= 10.2633 ZZ= -5.3378 XY= 3.3154 XZ= 3.0893 YZ= -5.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0401 YYY= 137.8598 ZZZ= -0.0779 XYY= 3.3108 XXY= 53.4448 XXZ= 5.4275 XZZ= 8.5677 YZZ= 54.8464 YYZ= 18.1587 XYZ= -10.7686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.3005 YYYY= -802.4001 ZZZZ= -177.2723 XXXY= -3.0483 XXXZ= 10.0435 YYYX= -8.4313 YYYZ= -62.0074 ZZZX= 1.5664 ZZZY= -1.3661 XXYY= -181.7330 XXZZ= -74.8224 YYZZ= -166.6778 XXYZ= -18.9774 YYXZ= 36.6684 ZZXY= -3.8786 N-N= 2.849036192421D+02 E-N=-1.231893367997D+03 KE= 2.866400950021D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|DA W11|18-Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9||NCH33CH2OH + OPT||1,1|N,-0.4883055784,-1.6468 110683,0.0069937562|C,0.0282428872,-3.1110778792,-0.0041925575|H,-0.37 09385482,-3.5446506997,-0.9245122136|H,-0.4193851216,-3.5948157348,0.8 691860033|C,0.0212402906,-0.9433407659,-1.2271586694|H,-0.294236252,0. 0994270961,-1.1908306129|H,1.1073410939,-1.0172580755,-1.2427607325|H, -0.3991845409,-1.4302979438,-2.1077233284|C,-1.9918779499,-1.673519243 4,0.0041415288|H,-2.3448997033,-2.1657584281,0.9112844748|H,-2.3626437 831,-0.6488065052,-0.0273858687|H,-2.338013048,-2.2168931855,-0.875941 8092|C,0.0145835692,-0.9387764538,1.2354654021|H,-0.357920142,0.085627 6598,1.2297293856|H,-0.3522667065,-1.458899658,2.121855697|H,1.1033657 878,-0.9369528184,1.215672062|O,1.4013634544,-3.1376966277,-0.03309447 46|H,1.7687194707,-3.3612395987,0.8327648569||Version=EM64W-G09RevD.01 |HF=-289.394708|RMSD=5.050e-010|RMSF=1.082e-005|Dipole=-0.595266,0.204 2872,0.5568113|Quadrupole=-3.661959,7.6305093,-3.9685504,2.4649045,2.2 968142,-3.8923804|PG=C01 [X(C4H12N1O1)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 14 minutes 18.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:52:27 2013.