Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH 2OH_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2OH)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.91556 1.62446 0. H 1.5319 1.61257 0.87728 H 1.5319 1.61257 -0.87728 H 0.31339 2.50894 0. C -0.88659 0.39744 1.25609 H -1.48875 1.28191 1.25615 H -1.51975 -0.46511 1.2542 H -0.27023 0.38553 2.13065 C -0.88659 0.39744 -1.25609 H -0.27023 0.38553 -2.13065 H -1.51975 -0.46511 -1.2542 H -1.48875 1.28191 -1.25615 N 0.00427 0.38303 0. C 0.83155 -0.83209 0. H 1.44931 -0.84304 0.8735 H 1.44931 -0.84304 -0.8735 O -0.01464 -1.98485 0. H 0.52522 -2.77866 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.0699 estimate D2E/DX2 ! ! R15 R(14,16) 1.0699 estimate D2E/DX2 ! ! R16 R(14,17) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.8089 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4312 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.3422 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4312 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.3422 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4713 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4713 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.5585 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.5585 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.302 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4685 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4685 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4753 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4753 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4537 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4759 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4759 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9225 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.8221 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.1277 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -179.8221 estimate D2E/DX2 ! ! D5 D(3,1,13,9) -59.9225 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.1277 estimate D2E/DX2 ! ! D7 D(4,1,13,5) -59.9498 estimate D2E/DX2 ! ! D8 D(4,1,13,9) 59.9498 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9462 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -60.1103 estimate D2E/DX2 ! ! D12 D(6,5,13,14) 179.9981 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9463 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 59.8897 estimate D2E/DX2 ! ! D15 D(7,5,13,14) -60.0019 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0538 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 179.8897 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 59.9981 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 60.0538 estimate D2E/DX2 ! ! D20 D(10,9,13,5) -179.8897 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -59.9981 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -179.9463 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -59.8897 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.0019 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -59.9462 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 60.1103 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -179.9981 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 59.9917 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -59.9917 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 180.0 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -60.1135 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 179.903 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 59.8947 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -179.903 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 60.1135 estimate D2E/DX2 ! ! D36 D(9,13,14,17) -59.8947 estimate D2E/DX2 ! ! D37 D(13,14,17,18) 180.0 estimate D2E/DX2 ! ! D38 D(15,14,17,18) -59.9921 estimate D2E/DX2 ! ! D39 D(16,14,17,18) 59.9921 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 6 0 0.915557 1.624464 0.000000 2 1 0 1.531904 1.612566 0.877281 3 1 0 1.531904 1.612566 -0.877281 4 1 0 0.313388 2.508937 0.000000 5 6 0 -0.886585 0.397440 1.256090 6 1 0 -1.488752 1.281915 1.256151 7 1 0 -1.519752 -0.465112 1.254205 8 1 0 -0.270225 0.385529 2.130651 9 6 0 -0.886585 0.397440 -1.256090 10 1 0 -0.270225 0.385529 -2.130651 11 1 0 -1.519752 -0.465112 -1.254205 12 1 0 -1.488752 1.281915 -1.256151 13 7 0 0.004273 0.383032 0.000000 14 6 0 0.831552 -0.832085 0.000000 15 1 0 1.449315 -0.843039 0.873501 16 1 0 1.449315 -0.843039 -0.873501 17 8 0 -0.014642 -1.984845 0.000000 18 1 0 0.525224 -2.778663 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072216 0.000000 3 H 1.072216 1.754561 0.000000 4 H 1.070000 1.748681 1.748681 0.000000 5 C 2.516161 2.732968 3.446286 2.734249 0.000000 6 H 2.734219 3.062227 3.712845 2.516189 1.070000 7 H 3.445299 3.710987 4.262931 3.711927 1.070000 8 H 2.735089 2.514801 3.714962 3.064171 1.070000 9 C 2.516161 3.446286 2.732968 2.734249 2.512179 10 H 2.735089 3.714962 2.514801 3.064171 3.442391 11 H 3.445299 4.262931 3.710987 3.711927 2.728823 12 H 2.734219 3.712845 3.062227 2.516189 2.730614 13 N 1.539998 2.148262 2.148262 2.148261 1.539999 14 C 2.457985 2.690062 2.690062 3.380965 2.457945 15 H 2.671418 2.456996 3.016961 3.645419 2.672376 16 H 2.671418 3.016961 2.456996 3.645419 3.395640 17 O 3.727249 4.012828 4.012828 4.505739 2.830783 18 H 4.420394 4.589762 4.589762 5.291841 3.695753 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.730614 2.728823 3.442391 0.000000 10 H 3.709278 3.707042 4.261303 1.070000 0.000000 11 H 3.058586 2.508409 3.707042 1.070000 1.747303 12 H 2.512302 3.058586 3.709278 1.070000 1.747303 13 N 2.148262 2.148262 2.148262 1.539999 2.148262 14 C 3.380935 2.690043 2.690014 2.457945 2.690014 15 H 3.646105 3.017138 2.458988 3.395640 3.673027 16 H 4.205126 3.672236 3.673027 2.672376 2.458988 17 O 3.797715 2.479511 3.197448 2.830783 3.197448 18 H 4.703435 3.332787 3.896732 3.695753 3.896732 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 N 2.148262 2.148262 0.000000 14 C 2.690043 3.380935 1.470000 0.000000 15 H 3.672236 4.205126 2.086719 1.069932 0.000000 16 H 3.017138 3.646105 2.086719 1.069932 1.747002 17 O 2.479511 3.797715 2.367952 1.430000 2.051802 18 H 3.332787 4.703435 3.204325 1.970533 2.315942 16 17 18 16 H 0.000000 17 O 2.051802 0.000000 18 H 2.315942 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418125 1.210806 0.000000 2 1 0 1.992831 0.987786 0.877281 3 1 0 1.992831 0.987786 -0.877281 4 1 0 1.156647 2.248365 0.000000 5 6 0 -0.695965 0.677956 1.256090 6 1 0 -0.957440 1.715516 1.256151 7 1 0 -1.587026 0.085582 1.254205 8 1 0 -0.121251 0.454920 2.130651 9 6 0 -0.695965 0.677956 -1.256090 10 1 0 -0.121251 0.454920 -2.130651 11 1 0 -1.587026 0.085582 -1.254205 12 1 0 -0.957440 1.715516 -1.256151 13 7 0 0.135665 0.358227 0.000000 14 6 0 0.494892 -1.067205 0.000000 15 1 0 1.071252 -1.289824 0.873501 16 1 0 1.071252 -1.289824 -0.873501 17 8 0 -0.695965 -1.858886 0.000000 18 1 0 -0.461836 -2.789898 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5008543 2.6687294 2.6598933 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.1896835086 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.33D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.384973444 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.33060 -14.64744 -10.46043 -10.41355 -10.40222 Alpha occ. eigenvalues -- -10.40222 -1.22390 -1.16607 -0.92412 -0.91907 Alpha occ. eigenvalues -- -0.91387 -0.80517 -0.72629 -0.70533 -0.69869 Alpha occ. eigenvalues -- -0.65547 -0.63746 -0.60827 -0.59137 -0.58883 Alpha occ. eigenvalues -- -0.58120 -0.57697 -0.57613 -0.53269 -0.45759 Alpha virt. eigenvalues -- -0.12053 -0.09441 -0.06979 -0.06814 -0.05274 Alpha virt. eigenvalues -- -0.04627 -0.02370 -0.02182 -0.00479 -0.00257 Alpha virt. eigenvalues -- -0.00239 0.00707 0.01419 0.02795 0.04532 Alpha virt. eigenvalues -- 0.05425 0.05505 0.28611 0.28810 0.29266 Alpha virt. eigenvalues -- 0.32060 0.32155 0.37242 0.43312 0.43592 Alpha virt. eigenvalues -- 0.47460 0.51607 0.55535 0.56017 0.58989 Alpha virt. eigenvalues -- 0.62838 0.63217 0.64315 0.67900 0.68019 Alpha virt. eigenvalues -- 0.70007 0.70727 0.71949 0.73438 0.73946 Alpha virt. eigenvalues -- 0.74288 0.75436 0.76509 0.79224 0.79895 Alpha virt. eigenvalues -- 0.85323 0.89371 1.00590 1.05100 1.12755 Alpha virt. eigenvalues -- 1.14739 1.25161 1.25967 1.27853 1.29300 Alpha virt. eigenvalues -- 1.30611 1.42477 1.45064 1.55389 1.59383 Alpha virt. eigenvalues -- 1.60295 1.61217 1.62783 1.63791 1.64568 Alpha virt. eigenvalues -- 1.66083 1.72508 1.78297 1.78573 1.83898 Alpha virt. eigenvalues -- 1.84665 1.85555 1.88613 1.89728 1.90076 Alpha virt. eigenvalues -- 1.92253 1.94794 1.95040 1.96609 1.96986 Alpha virt. eigenvalues -- 1.97509 2.11648 2.13410 2.16755 2.21969 Alpha virt. eigenvalues -- 2.23158 2.24941 2.35977 2.36440 2.40483 Alpha virt. eigenvalues -- 2.43097 2.45211 2.49945 2.50144 2.50876 Alpha virt. eigenvalues -- 2.52678 2.53045 2.57962 2.66221 2.70123 Alpha virt. eigenvalues -- 2.71167 2.72796 2.73963 2.75779 2.76674 Alpha virt. eigenvalues -- 2.79236 2.84842 3.03159 3.08936 3.09919 Alpha virt. eigenvalues -- 3.13895 3.25298 3.25955 3.26304 3.27632 Alpha virt. eigenvalues -- 3.28073 3.29817 3.34419 3.37146 3.80629 Alpha virt. eigenvalues -- 3.97512 4.30980 4.34266 4.34572 4.34792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903718 0.390905 0.390905 0.393850 -0.038157 -0.002760 2 H 0.390905 0.495977 -0.024561 -0.023638 -0.002810 -0.000351 3 H 0.390905 -0.024561 0.495977 -0.023638 0.003562 0.000037 4 H 0.393850 -0.023638 -0.023638 0.486039 -0.002494 0.002583 5 C -0.038157 -0.002810 0.003562 -0.002494 4.925622 0.391659 6 H -0.002760 -0.000351 0.000037 0.002583 0.391659 0.502175 7 H 0.003024 0.000000 -0.000151 0.000029 0.392924 -0.023304 8 H -0.002426 0.002777 -0.000011 -0.000320 0.389991 -0.025546 9 C -0.038157 0.003562 -0.002810 -0.002494 -0.042715 -0.002743 10 H -0.002426 -0.000011 0.002777 -0.000320 0.003398 0.000031 11 H 0.003024 -0.000151 0.000000 0.000029 -0.002128 -0.000336 12 H -0.002760 0.000037 -0.000351 0.002583 -0.002743 0.002481 13 N 0.241274 -0.027078 -0.027078 -0.024941 0.230225 -0.026758 14 C -0.040197 -0.002558 -0.002558 0.003328 -0.039446 0.003790 15 H -0.001532 0.003988 -0.000732 -0.000064 -0.008209 -0.000041 16 H -0.001532 -0.000732 0.003988 -0.000064 0.005342 -0.000137 17 O 0.001861 -0.000015 -0.000015 -0.000060 -0.001176 0.000217 18 H -0.000117 -0.000001 -0.000001 0.000003 0.000181 -0.000003 7 8 9 10 11 12 1 C 0.003024 -0.002426 -0.038157 -0.002426 0.003024 -0.002760 2 H 0.000000 0.002777 0.003562 -0.000011 -0.000151 0.000037 3 H -0.000151 -0.000011 -0.002810 0.002777 0.000000 -0.000351 4 H 0.000029 -0.000320 -0.002494 -0.000320 0.000029 0.002583 5 C 0.392924 0.389991 -0.042715 0.003398 -0.002128 -0.002743 6 H -0.023304 -0.025546 -0.002743 0.000031 -0.000336 0.002481 7 H 0.462242 -0.022317 -0.002128 0.000037 0.002405 -0.000336 8 H -0.022317 0.503391 0.003398 -0.000174 0.000037 0.000031 9 C -0.002128 0.003398 4.925622 0.389991 0.392924 0.391659 10 H 0.000037 -0.000174 0.389991 0.503391 -0.022317 -0.025546 11 H 0.002405 0.000037 0.392924 -0.022317 0.462242 -0.023304 12 H -0.000336 0.000031 0.391659 -0.025546 -0.023304 0.502175 13 N -0.025069 -0.027279 0.230225 -0.027279 -0.025069 -0.026758 14 C -0.004912 -0.001880 -0.039446 -0.001880 -0.004912 0.003790 15 H -0.000180 0.003941 0.005342 -0.000090 0.000256 -0.000137 16 H 0.000256 -0.000090 -0.008209 0.003941 -0.000180 -0.000041 17 O 0.009243 -0.000750 -0.001176 -0.000750 0.009243 0.000217 18 H -0.000227 -0.000018 0.000181 -0.000018 -0.000227 -0.000003 13 14 15 16 17 18 1 C 0.241274 -0.040197 -0.001532 -0.001532 0.001861 -0.000117 2 H -0.027078 -0.002558 0.003988 -0.000732 -0.000015 -0.000001 3 H -0.027078 -0.002558 -0.000732 0.003988 -0.000015 -0.000001 4 H -0.024941 0.003328 -0.000064 -0.000064 -0.000060 0.000003 5 C 0.230225 -0.039446 -0.008209 0.005342 -0.001176 0.000181 6 H -0.026758 0.003790 -0.000041 -0.000137 0.000217 -0.000003 7 H -0.025069 -0.004912 -0.000180 0.000256 0.009243 -0.000227 8 H -0.027279 -0.001880 0.003941 -0.000090 -0.000750 -0.000018 9 C 0.230225 -0.039446 0.005342 -0.008209 -0.001176 0.000181 10 H -0.027279 -0.001880 -0.000090 0.003941 -0.000750 -0.000018 11 H -0.025069 -0.004912 0.000256 -0.000180 0.009243 -0.000227 12 H -0.026758 0.003790 -0.000137 -0.000041 0.000217 -0.000003 13 N 6.852152 0.227159 -0.037130 -0.037130 -0.050925 0.004285 14 C 0.227159 4.694039 0.392676 0.392676 0.238272 -0.017565 15 H -0.037130 0.392676 0.565322 -0.044765 -0.036314 -0.002144 16 H -0.037130 0.392676 -0.044765 0.565322 -0.036314 -0.002144 17 O -0.050925 0.238272 -0.036314 -0.036314 8.106649 0.298796 18 H 0.004285 -0.017565 -0.002144 -0.002144 0.298796 0.362246 Mulliken charges: 1 1 C -0.198497 2 H 0.184661 3 H 0.184661 4 H 0.189593 5 C -0.203025 6 H 0.179006 7 H 0.208464 8 H 0.177247 9 C -0.203025 10 H 0.177247 11 H 0.208464 12 H 0.179006 13 N -0.422826 14 C 0.199624 15 H 0.159814 16 H 0.159814 17 O -0.537002 18 H 0.356775 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.360417 5 C 0.361692 9 C 0.361692 13 N -0.422826 14 C 0.519252 17 O -0.180227 Electronic spatial extent (au): = 611.7593 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7492 Y= 0.7994 Z= 0.0000 Tot= 1.9232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3042 YY= -23.3586 ZZ= -30.6895 XY= -1.0451 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8535 YY= 5.0922 ZZ= -2.2387 XY= -1.0451 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1765 YYY= -26.9636 ZZZ= 0.0000 XYY= 1.7756 XXY= 3.7330 XXZ= 0.0000 XZZ= -1.6856 YZZ= 1.4844 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.8677 YYYY= -213.6314 ZZZZ= -177.0514 XXXY= -21.0030 XXXZ= 0.0000 YYYX= -18.6909 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.6693 XXZZ= -60.3180 YYZZ= -87.0389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.6905 N-N= 2.841896835086D+02 E-N=-1.230750446937D+03 KE= 2.868104985783D+02 Symmetry A' KE= 2.357867346646D+02 Symmetry A" KE= 5.102376391370D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009713144 -0.018988901 0.000000000 2 1 0.006354366 -0.002533362 0.011290784 3 1 0.006354366 -0.002533362 -0.011290784 4 1 -0.011217612 0.009071823 0.000000000 5 6 0.007463571 0.000188420 -0.014925343 6 1 -0.005839694 0.013173384 -0.003394492 7 1 -0.005306455 -0.012315281 -0.003305905 8 1 0.011474070 -0.000112851 0.009746881 9 6 0.007463571 0.000188420 0.014925343 10 1 0.011474070 -0.000112851 -0.009746881 11 1 -0.005306455 -0.012315281 0.003305905 12 1 -0.005839694 0.013173384 0.003394492 13 7 -0.021036410 0.018998635 0.000000000 14 6 -0.007566061 -0.042976334 0.000000000 15 1 0.010348287 0.006834928 0.015224291 16 1 0.010348287 0.006834928 -0.015224291 17 8 -0.004792056 0.028399138 0.000000000 18 1 0.005336995 -0.004974835 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042976334 RMS 0.011549696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019207212 RMS 0.007266019 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 0.00766 0.01295 Eigenvalues --- 0.04732 0.04883 0.04912 0.05432 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05730 0.05733 Eigenvalues --- 0.06142 0.11248 0.13720 0.14427 0.14459 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22073 0.28519 0.28519 0.28519 0.35740 Eigenvalues --- 0.36951 0.36951 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37239 0.40989 0.55473 RFO step: Lambda=-1.50630820D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04374624 RMS(Int)= 0.00112869 Iteration 2 RMS(Cart)= 0.00104081 RMS(Int)= 0.00068389 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00068389 ClnCor: largest displacement from symmetrization is 5.22D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02619 0.01292 0.00000 0.03359 0.03359 2.05979 R2 2.02619 0.01292 0.00000 0.03359 0.03359 2.05979 R3 2.02201 0.01381 0.00000 0.03566 0.03566 2.05767 R4 2.91017 -0.01694 0.00000 -0.05643 -0.05643 2.85374 R5 2.02201 0.01418 0.00000 0.03659 0.03659 2.05860 R6 2.02201 0.01307 0.00000 0.03375 0.03375 2.05576 R7 2.02201 0.01458 0.00000 0.03763 0.03763 2.05964 R8 2.91018 -0.01419 0.00000 -0.04725 -0.04725 2.86293 R9 2.02201 0.01458 0.00000 0.03763 0.03763 2.05964 R10 2.02201 0.01307 0.00000 0.03375 0.03375 2.05576 R11 2.02201 0.01418 0.00000 0.03659 0.03659 2.05860 R12 2.91018 -0.01419 0.00000 -0.04725 -0.04725 2.86293 R13 2.77790 0.01256 0.00000 0.03372 0.03372 2.81162 R14 2.02188 0.01833 0.00000 0.04732 0.04732 2.06920 R15 2.02188 0.01833 0.00000 0.04732 0.04732 2.06920 R16 2.70231 -0.01921 0.00000 -0.04520 -0.04520 2.65711 R17 1.81414 0.00712 0.00000 0.01249 0.01249 1.82663 A1 1.91653 0.00267 0.00000 0.01692 0.01685 1.93337 A2 1.90994 0.00352 0.00000 0.01927 0.01901 1.92895 A3 1.90838 -0.00241 0.00000 -0.01335 -0.01351 1.89487 A4 1.90994 0.00352 0.00000 0.01927 0.01901 1.92895 A5 1.90838 -0.00241 0.00000 -0.01335 -0.01351 1.89487 A6 1.91063 -0.00493 0.00000 -0.02898 -0.02922 1.88141 A7 1.91063 0.00475 0.00000 0.02963 0.02936 1.94000 A8 1.91063 0.00387 0.00000 0.02122 0.02089 1.93152 A9 1.91063 -0.00425 0.00000 -0.02348 -0.02376 1.88687 A10 1.91063 0.00386 0.00000 0.02045 0.02008 1.93071 A11 1.91063 -0.00449 0.00000 -0.02519 -0.02549 1.88514 A12 1.91063 -0.00374 0.00000 -0.02263 -0.02296 1.88767 A13 1.91063 0.00386 0.00000 0.02045 0.02008 1.93071 A14 1.91063 0.00387 0.00000 0.02122 0.02089 1.93152 A15 1.91063 -0.00374 0.00000 -0.02263 -0.02296 1.88767 A16 1.91063 0.00475 0.00000 0.02963 0.02936 1.94000 A17 1.91063 -0.00449 0.00000 -0.02519 -0.02549 1.88514 A18 1.91063 -0.00425 0.00000 -0.02348 -0.02376 1.88687 A19 1.91216 0.00034 0.00000 -0.00032 -0.00031 1.91185 A20 1.91216 0.00034 0.00000 -0.00032 -0.00031 1.91185 A21 1.91063 -0.00144 0.00000 -0.01140 -0.01139 1.89925 A22 1.90768 -0.00094 0.00000 -0.00357 -0.00362 1.90406 A23 1.91059 0.00085 0.00000 0.00783 0.00782 1.91840 A24 1.91059 0.00085 0.00000 0.00783 0.00782 1.91840 A25 1.91070 -0.00118 0.00000 -0.02723 -0.02654 1.88416 A26 1.91070 -0.00118 0.00000 -0.02723 -0.02654 1.88416 A27 1.91063 -0.01888 0.00000 -0.08290 -0.08297 1.82766 A28 1.91033 0.00051 0.00000 0.01693 0.01441 1.92473 A29 1.91072 0.01037 0.00000 0.06023 0.05770 1.96842 A30 1.91072 0.01037 0.00000 0.06023 0.05770 1.96842 A31 1.91114 -0.00293 0.00000 -0.01676 -0.01676 1.89438 D1 1.04584 0.00021 0.00000 0.00020 0.00026 1.04611 D2 3.13849 -0.00053 0.00000 -0.00458 -0.00454 3.13394 D3 -1.04943 -0.00016 0.00000 -0.00219 -0.00214 -1.05157 D4 -3.13849 0.00053 0.00000 0.00458 0.00454 -3.13394 D5 -1.04584 -0.00021 0.00000 -0.00020 -0.00026 -1.04611 D6 1.04943 0.00016 0.00000 0.00219 0.00214 1.05157 D7 -1.04632 0.00037 0.00000 0.00239 0.00240 -1.04392 D8 1.04632 -0.00037 0.00000 -0.00239 -0.00240 1.04392 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04626 0.00026 0.00000 0.00576 0.00578 1.05204 D11 -1.04912 0.00022 0.00000 0.00854 0.00855 -1.04057 D12 3.14156 -0.00077 0.00000 -0.00360 -0.00358 3.13798 D13 3.14065 0.00073 0.00000 0.01225 0.01222 -3.13031 D14 1.04527 0.00069 0.00000 0.01503 0.01499 1.06027 D15 -1.04723 -0.00030 0.00000 0.00289 0.00286 -1.04437 D16 -1.04814 0.00042 0.00000 0.00801 0.00803 -1.04011 D17 3.13967 0.00038 0.00000 0.01079 0.01080 -3.13272 D18 1.04716 -0.00061 0.00000 -0.00135 -0.00133 1.04583 D19 1.04814 -0.00042 0.00000 -0.00801 -0.00803 1.04011 D20 -3.13967 -0.00038 0.00000 -0.01079 -0.01080 3.13272 D21 -1.04716 0.00061 0.00000 0.00135 0.00133 -1.04583 D22 -3.14065 -0.00073 0.00000 -0.01225 -0.01222 3.13031 D23 -1.04527 -0.00069 0.00000 -0.01503 -0.01499 -1.06027 D24 1.04723 0.00030 0.00000 -0.00289 -0.00286 1.04437 D25 -1.04626 -0.00026 0.00000 -0.00576 -0.00578 -1.05204 D26 1.04912 -0.00022 0.00000 -0.00854 -0.00855 1.04057 D27 -3.14156 0.00077 0.00000 0.00360 0.00358 -3.13798 D28 1.04705 -0.00041 0.00000 -0.00631 -0.00676 1.04029 D29 -1.04705 0.00041 0.00000 0.00631 0.00676 -1.04029 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.04918 -0.00047 0.00000 -0.00372 -0.00415 -1.05333 D32 3.13990 0.00036 0.00000 0.00889 0.00938 -3.13391 D33 1.04536 -0.00005 0.00000 0.00259 0.00262 1.04798 D34 -3.13990 -0.00036 0.00000 -0.00889 -0.00938 3.13391 D35 1.04918 0.00047 0.00000 0.00372 0.00415 1.05333 D36 -1.04536 0.00005 0.00000 -0.00259 -0.00262 -1.04798 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04706 -0.00666 0.00000 -0.04725 -0.05024 -1.09730 D39 1.04706 0.00666 0.00000 0.04725 0.05024 1.09730 Item Value Threshold Converged? Maximum Force 0.019207 0.000015 NO RMS Force 0.007266 0.000010 NO Maximum Displacement 0.148573 0.000060 NO RMS Displacement 0.043961 0.000040 NO Predicted change in Energy=-8.013420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893816 1.598001 0.000000 2 1 0 1.512552 1.575425 0.897071 3 1 0 1.512552 1.575425 -0.897071 4 1 0 0.253537 2.478727 0.000000 5 6 0 -0.876403 0.394053 1.234109 6 1 0 -1.484138 1.297710 1.206223 7 1 0 -1.498500 -0.498173 1.214885 8 1 0 -0.229726 0.392289 2.111445 9 6 0 -0.876403 0.394053 -1.234109 10 1 0 -0.229726 0.392289 -2.111445 11 1 0 -1.498500 -0.498173 -1.214885 12 1 0 -1.484138 1.297710 -1.206223 13 7 0 0.002212 0.379170 0.000000 14 6 0 0.855492 -0.839679 0.000000 15 1 0 1.480827 -0.813931 0.898476 16 1 0 1.480827 -0.813931 -0.898476 17 8 0 -0.053723 -1.912243 0.000000 18 1 0 0.446602 -2.739290 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089991 0.000000 3 H 1.089991 1.794143 0.000000 4 H 1.088869 1.790478 1.790478 0.000000 5 C 2.471071 2.686325 3.412430 2.673136 0.000000 6 H 2.683246 3.025368 3.671665 2.422661 1.089365 7 H 3.404859 3.669775 4.222156 3.661627 1.087860 8 H 2.678486 2.431059 3.672399 3.007485 1.089914 9 C 2.471071 3.412430 2.686325 2.673136 2.468217 10 H 2.678486 3.672399 2.431059 3.007485 3.407480 11 H 3.404859 4.222156 3.669775 3.661627 2.679672 12 H 2.683246 3.671665 3.025368 2.422661 2.672294 13 N 1.510134 2.125298 2.125298 2.114546 1.514995 14 C 2.437980 2.658795 2.658795 3.372561 2.458572 15 H 2.639934 2.389567 2.988983 3.626995 2.669907 16 H 2.639934 2.988983 2.389567 3.626995 3.400540 17 O 3.635883 3.927058 3.927058 4.401707 2.742048 18 H 4.360285 4.534066 4.534066 5.221587 3.618177 6 7 8 9 10 6 H 0.000000 7 H 1.795961 0.000000 8 H 1.792418 1.790678 0.000000 9 C 2.672294 2.679672 3.407480 0.000000 10 H 3.660635 3.669765 4.222889 1.089914 0.000000 11 H 3.014492 2.429771 3.669765 1.087860 1.790678 12 H 2.412445 3.014492 3.660635 1.089365 1.792418 13 N 2.123188 2.120805 2.124186 1.514995 2.124186 14 C 3.390763 2.670927 2.674629 2.458572 2.674629 15 H 3.653046 3.012674 2.419142 3.400540 3.666139 16 H 4.204735 3.666386 3.666139 2.669907 2.419142 17 O 3.715489 2.358584 3.130502 2.742048 3.130502 18 H 4.634663 3.206552 3.836978 3.618177 3.836978 11 12 13 14 15 11 H 0.000000 12 H 1.795961 0.000000 13 N 2.120805 2.123188 0.000000 14 C 2.670927 3.390763 1.487843 0.000000 15 H 3.666386 4.204735 2.101677 1.094973 0.000000 16 H 3.012674 3.653046 2.101677 1.094973 1.796952 17 O 2.358584 3.715489 2.292095 1.406082 2.090070 18 H 3.206552 4.634663 3.149964 1.943120 2.363025 16 17 18 16 H 0.000000 17 O 2.090070 0.000000 18 H 2.363025 0.966608 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812239 1.637464 0.000000 2 1 0 -0.445610 2.136391 0.897071 3 1 0 -0.445610 2.136391 -0.897071 4 1 0 -1.900573 1.603325 0.000000 5 6 0 -0.812239 -0.503369 1.234109 6 1 0 -1.901231 -0.497701 1.206223 7 1 0 -0.424323 -1.519534 1.214885 8 1 0 -0.447106 0.030366 2.111445 9 6 0 -0.812239 -0.503369 -1.234109 10 1 0 -0.447106 0.030366 -2.111445 11 1 0 -0.424323 -1.519534 -1.214885 12 1 0 -1.901231 -0.497701 -1.206223 13 7 0 -0.305822 0.214774 0.000000 14 6 0 1.181885 0.234889 0.000000 15 1 0 1.512266 0.766447 0.898476 16 1 0 1.512266 0.766447 -0.898476 17 8 0 1.557453 -1.120108 0.000000 18 1 0 2.522693 -1.171507 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987651 2.7731729 2.7655371 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.0839916264 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.32D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.789801 0.000000 0.000000 -0.613364 Ang= -75.67 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.392227476 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002235244 -0.003184094 0.000000000 2 1 0.000630340 0.001268794 -0.000194055 3 1 0.000630340 0.001268794 0.000194055 4 1 0.001394561 0.001365337 0.000000000 5 6 0.000886894 -0.000871242 -0.001500052 6 1 -0.000022967 0.000021827 0.000670200 7 1 -0.000038501 0.000667785 0.001281223 8 1 -0.000833275 0.000268044 0.000977618 9 6 0.000886894 -0.000871242 0.001500052 10 1 -0.000833275 0.000268044 -0.000977618 11 1 -0.000038501 0.000667785 -0.001281223 12 1 -0.000022967 0.000021827 -0.000670200 13 7 -0.005125534 0.013722940 0.000000000 14 6 -0.005913281 -0.017814099 0.000000000 15 1 0.001075571 0.001369016 0.000703015 16 1 0.001075571 0.001369016 -0.000703015 17 8 0.009957288 0.003134741 0.000000000 18 1 -0.001473914 -0.002673274 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017814099 RMS 0.003680252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014680069 RMS 0.002260422 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= -7.25D-03 DEPred=-8.01D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2494D-01 Trust test= 9.05D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04759 0.04820 0.04933 0.05882 0.05957 Eigenvalues --- 0.05963 0.05977 0.05978 0.05981 0.06023 Eigenvalues --- 0.06465 0.10396 0.13292 0.14347 0.14537 Eigenvalues --- 0.15823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16962 Eigenvalues --- 0.24210 0.28378 0.28519 0.28619 0.31430 Eigenvalues --- 0.36951 0.36992 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37239 Eigenvalues --- 0.40343 0.42330 0.55374 RFO step: Lambda=-1.61957172D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04037. Iteration 1 RMS(Cart)= 0.02196502 RMS(Int)= 0.00023562 Iteration 2 RMS(Cart)= 0.00026198 RMS(Int)= 0.00010884 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010884 ClnCor: largest displacement from symmetrization is 1.57D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00017 -0.00136 0.00545 0.00409 2.06388 R2 2.05979 0.00017 -0.00136 0.00545 0.00409 2.06388 R3 2.05767 0.00028 -0.00144 0.00604 0.00460 2.06227 R4 2.85374 0.00083 0.00228 -0.00567 -0.00339 2.85035 R5 2.05860 0.00001 -0.00148 0.00549 0.00401 2.06261 R6 2.05576 -0.00055 -0.00136 0.00362 0.00226 2.05802 R7 2.05964 0.00029 -0.00152 0.00636 0.00484 2.06448 R8 2.86293 0.00117 0.00191 -0.00315 -0.00124 2.86168 R9 2.05964 0.00029 -0.00152 0.00636 0.00484 2.06448 R10 2.05576 -0.00055 -0.00136 0.00362 0.00226 2.05802 R11 2.05860 0.00001 -0.00148 0.00549 0.00401 2.06261 R12 2.86293 0.00117 0.00191 -0.00315 -0.00124 2.86168 R13 2.81162 0.01468 -0.00136 0.04425 0.04289 2.85450 R14 2.06920 0.00122 -0.00191 0.01019 0.00828 2.07748 R15 2.06920 0.00122 -0.00191 0.01019 0.00828 2.07748 R16 2.65711 -0.00584 0.00182 -0.02034 -0.01851 2.63860 R17 1.82663 0.00152 -0.00050 0.00448 0.00398 1.83060 A1 1.93337 -0.00141 -0.00068 -0.00616 -0.00686 1.92651 A2 1.92895 -0.00174 -0.00077 -0.00735 -0.00815 1.92080 A3 1.89487 0.00141 0.00055 0.00622 0.00674 1.90161 A4 1.92895 -0.00174 -0.00077 -0.00735 -0.00815 1.92080 A5 1.89487 0.00141 0.00055 0.00622 0.00674 1.90161 A6 1.88141 0.00231 0.00118 0.00940 0.01055 1.89196 A7 1.94000 -0.00080 -0.00119 0.00079 -0.00039 1.93960 A8 1.93152 -0.00111 -0.00084 -0.00584 -0.00667 1.92486 A9 1.88687 0.00030 0.00096 -0.00245 -0.00148 1.88539 A10 1.93071 -0.00132 -0.00081 -0.00365 -0.00447 1.92624 A11 1.88514 0.00168 0.00103 0.00719 0.00821 1.89335 A12 1.88767 0.00143 0.00093 0.00445 0.00538 1.89306 A13 1.93071 -0.00132 -0.00081 -0.00365 -0.00447 1.92624 A14 1.93152 -0.00111 -0.00084 -0.00584 -0.00667 1.92486 A15 1.88767 0.00143 0.00093 0.00445 0.00538 1.89306 A16 1.94000 -0.00080 -0.00119 0.00079 -0.00039 1.93960 A17 1.88514 0.00168 0.00103 0.00719 0.00821 1.89335 A18 1.88687 0.00030 0.00096 -0.00245 -0.00148 1.88539 A19 1.91185 -0.00023 0.00001 -0.00359 -0.00357 1.90828 A20 1.91185 -0.00023 0.00001 -0.00359 -0.00357 1.90828 A21 1.89925 -0.00018 0.00046 -0.00684 -0.00637 1.89288 A22 1.90406 0.00043 0.00015 0.00609 0.00621 1.91027 A23 1.91840 0.00010 -0.00032 0.00393 0.00357 1.92197 A24 1.91840 0.00010 -0.00032 0.00393 0.00357 1.92197 A25 1.88416 -0.00319 0.00107 -0.02120 -0.02045 1.86371 A26 1.88416 -0.00319 0.00107 -0.02120 -0.02045 1.86371 A27 1.82766 0.00929 0.00335 0.03149 0.03486 1.86253 A28 1.92473 0.00078 -0.00058 -0.00884 -0.00981 1.91492 A29 1.96842 -0.00176 -0.00233 0.00926 0.00720 1.97562 A30 1.96842 -0.00176 -0.00233 0.00926 0.00720 1.97562 A31 1.89438 0.00483 0.00068 0.02614 0.02681 1.92119 D1 1.04611 -0.00010 -0.00001 -0.00147 -0.00147 1.04464 D2 3.13394 0.00015 0.00018 0.00160 0.00178 3.13573 D3 -1.05157 0.00002 0.00009 0.00007 0.00016 -1.05141 D4 -3.13394 -0.00015 -0.00018 -0.00160 -0.00178 -3.13573 D5 -1.04611 0.00010 0.00001 0.00147 0.00147 -1.04464 D6 1.05157 -0.00002 -0.00009 -0.00007 -0.00016 1.05141 D7 -1.04392 -0.00013 -0.00010 -0.00153 -0.00163 -1.04554 D8 1.04392 0.00013 0.00010 0.00153 0.00163 1.04554 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.05204 -0.00008 -0.00023 0.01183 0.01159 1.06363 D11 -1.04057 0.00007 -0.00035 0.01468 0.01434 -1.02623 D12 3.13798 -0.00038 0.00014 0.00363 0.00376 -3.14145 D13 -3.13031 0.00009 -0.00049 0.01547 0.01497 -3.11534 D14 1.06027 0.00024 -0.00061 0.01832 0.01772 1.07798 D15 -1.04437 -0.00021 -0.00012 0.00727 0.00714 -1.03723 D16 -1.04011 0.00027 -0.00032 0.01768 0.01736 -1.02275 D17 -3.13272 0.00042 -0.00044 0.02053 0.02011 -3.11261 D18 1.04583 -0.00003 0.00005 0.00947 0.00953 1.05536 D19 1.04011 -0.00027 0.00032 -0.01768 -0.01736 1.02275 D20 3.13272 -0.00042 0.00044 -0.02053 -0.02011 3.11261 D21 -1.04583 0.00003 -0.00005 -0.00947 -0.00953 -1.05536 D22 3.13031 -0.00009 0.00049 -0.01547 -0.01497 3.11534 D23 -1.06027 -0.00024 0.00061 -0.01832 -0.01772 -1.07798 D24 1.04437 0.00021 0.00012 -0.00727 -0.00714 1.03723 D25 -1.05204 0.00008 0.00023 -0.01183 -0.01159 -1.06363 D26 1.04057 -0.00007 0.00035 -0.01468 -0.01434 1.02623 D27 -3.13798 0.00038 -0.00014 -0.00363 -0.00376 3.14145 D28 1.04029 -0.00130 0.00027 -0.01696 -0.01645 1.02384 D29 -1.04029 0.00130 -0.00027 0.01696 0.01645 -1.02384 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.05333 -0.00097 0.00017 -0.01073 -0.01033 -1.06365 D32 -3.13391 0.00163 -0.00038 0.02319 0.02258 -3.11133 D33 1.04798 0.00033 -0.00011 0.00623 0.00613 1.05410 D34 3.13391 -0.00163 0.00038 -0.02319 -0.02258 3.11133 D35 1.05333 0.00097 -0.00017 0.01073 0.01033 1.06365 D36 -1.04798 -0.00033 0.00011 -0.00623 -0.00613 -1.05410 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.09730 0.00091 0.00203 -0.00158 0.00074 -1.09656 D39 1.09730 -0.00091 -0.00203 0.00158 -0.00074 1.09656 Item Value Threshold Converged? Maximum Force 0.014680 0.000015 NO RMS Force 0.002260 0.000010 NO Maximum Displacement 0.079953 0.000060 NO RMS Displacement 0.021859 0.000040 NO Predicted change in Energy=-8.285371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891079 1.587585 0.000000 2 1 0 1.514137 1.565222 0.896720 3 1 0 1.514137 1.565222 -0.896720 4 1 0 0.267273 2.483026 0.000000 5 6 0 -0.885214 0.405516 1.236293 6 1 0 -1.491800 1.312261 1.201506 7 1 0 -1.511047 -0.485762 1.235925 8 1 0 -0.238790 0.415798 2.116935 9 6 0 -0.885214 0.405516 -1.236293 10 1 0 -0.238790 0.415798 -2.116935 11 1 0 -1.511047 -0.485762 -1.235925 12 1 0 -1.491800 1.312261 -1.201506 13 7 0 -0.011097 0.378796 0.000000 14 6 0 0.851212 -0.861425 0.000000 15 1 0 1.481868 -0.809549 0.898977 16 1 0 1.481868 -0.809549 -0.898977 17 8 0 -0.017516 -1.954552 0.000000 18 1 0 0.487899 -2.780968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092158 0.000000 3 H 1.092158 1.793441 0.000000 4 H 1.091306 1.789173 1.789173 0.000000 5 C 2.465953 2.686468 3.413436 2.678189 0.000000 6 H 2.682822 3.031920 3.674534 2.430771 1.091487 7 H 3.405362 3.670604 4.231602 3.674730 1.089057 8 H 2.670413 2.425459 3.670974 3.001824 1.092474 9 C 2.465953 3.413436 2.686468 2.678189 2.472587 10 H 2.670413 3.670974 2.425459 3.001824 3.414983 11 H 3.405362 4.231602 3.670604 3.674730 2.701464 12 H 2.682822 3.674534 3.031920 2.430771 2.670767 13 N 1.508341 2.130271 2.130271 2.122564 1.514337 14 C 2.449334 2.670616 2.670616 3.395046 2.479664 15 H 2.627441 2.374992 2.977433 3.622769 2.682022 16 H 2.627441 2.977433 2.374992 3.622769 3.411574 17 O 3.656813 3.941939 3.941939 4.446708 2.802007 18 H 4.387118 4.554848 4.554848 5.268615 3.683414 6 7 8 9 10 6 H 0.000000 7 H 1.798456 0.000000 8 H 1.792119 1.790985 0.000000 9 C 2.670767 2.701464 3.414983 0.000000 10 H 3.658652 3.697719 4.233871 1.092474 0.000000 11 H 3.028916 2.471851 3.697719 1.089057 1.790985 12 H 2.403012 3.028916 3.658652 1.091487 1.792119 13 N 2.123077 2.127163 2.129467 1.514337 2.129467 14 C 3.414415 2.692378 2.702003 2.479664 2.702003 15 H 3.665557 3.029177 2.438353 3.411574 3.682101 16 H 4.213883 3.690554 3.682101 2.682022 2.438353 17 O 3.780106 2.432178 3.185740 2.802007 3.185740 18 H 4.702908 3.285006 3.902410 3.683414 3.902410 11 12 13 14 15 11 H 0.000000 12 H 1.798456 0.000000 13 N 2.127163 2.123077 0.000000 14 C 2.692378 3.414415 1.510537 0.000000 15 H 3.690554 4.213883 2.109329 1.099354 0.000000 16 H 3.029177 3.665557 2.109329 1.099354 1.797954 17 O 2.432178 3.780106 2.333357 1.396286 2.089819 18 H 3.285006 4.702908 3.198922 1.953623 2.383826 16 17 18 16 H 0.000000 17 O 2.089819 0.000000 18 H 2.383826 0.968714 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827720 1.624066 0.000000 2 1 0 -0.463922 2.130378 0.896720 3 1 0 -0.463922 2.130378 -0.896720 4 1 0 -1.918778 1.600825 0.000000 5 6 0 -0.827720 -0.509594 1.236293 6 1 0 -1.918650 -0.512237 1.201506 7 1 0 -0.432440 -1.524384 1.235925 8 1 0 -0.478155 0.034256 2.116935 9 6 0 -0.827720 -0.509594 -1.236293 10 1 0 -0.478155 0.034256 -2.116935 11 1 0 -0.432440 -1.524384 -1.235925 12 1 0 -1.918650 -0.512237 -1.201506 13 7 0 -0.321206 0.203314 0.000000 14 6 0 1.189018 0.234099 0.000000 15 1 0 1.495221 0.787867 0.898977 16 1 0 1.495221 0.787867 -0.898977 17 8 0 1.617773 -1.094729 0.000000 18 1 0 2.585777 -1.131809 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720634 2.7232389 2.7140382 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6643266257 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.44D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.000000 -0.006488 Ang= -0.74 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.393017530 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748398 -0.000677628 0.000000000 2 1 -0.000476010 0.000523953 -0.001094174 3 1 -0.000476010 0.000523953 0.001094174 4 1 0.001034204 -0.000722094 0.000000000 5 6 0.000623337 -0.000732904 -0.000208917 6 1 0.000339282 -0.001326582 0.000580767 7 1 0.000375199 0.000784774 0.000283568 8 1 -0.001170754 0.000004781 -0.000838197 9 6 0.000623337 -0.000732904 0.000208917 10 1 -0.001170754 0.000004781 0.000838197 11 1 0.000375199 0.000784774 -0.000283568 12 1 0.000339282 -0.001326582 -0.000580767 13 7 -0.002501621 0.004036740 0.000000000 14 6 0.001076490 -0.008400387 0.000000000 15 1 -0.000781909 0.000589800 -0.001022504 16 1 -0.000781909 0.000589800 0.001022504 17 8 0.002436637 0.005025346 0.000000000 18 1 -0.000612398 0.001050377 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400387 RMS 0.001661930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892024 RMS 0.001009733 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.90D-04 DEPred=-8.29D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2379D-01 Trust test= 9.54D-01 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04681 0.04938 0.05000 0.05806 0.05825 Eigenvalues --- 0.05883 0.05903 0.05904 0.05951 0.05971 Eigenvalues --- 0.06624 0.09301 0.13436 0.14345 0.14549 Eigenvalues --- 0.15612 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16442 Eigenvalues --- 0.25080 0.27522 0.28519 0.28557 0.32705 Eigenvalues --- 0.36951 0.36993 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37264 Eigenvalues --- 0.41005 0.45292 0.56040 RFO step: Lambda=-3.95745161D-04 EMin= 2.28837011D-03 Quartic linear search produced a step of -0.01616. Iteration 1 RMS(Cart)= 0.01282445 RMS(Int)= 0.00011107 Iteration 2 RMS(Cart)= 0.00011510 RMS(Int)= 0.00003103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003103 ClnCor: largest displacement from symmetrization is 6.01D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06388 -0.00118 -0.00007 -0.00139 -0.00146 2.06242 R2 2.06388 -0.00118 -0.00007 -0.00139 -0.00146 2.06242 R3 2.06227 -0.00118 -0.00007 -0.00120 -0.00127 2.06100 R4 2.85035 0.00021 0.00005 -0.00125 -0.00120 2.84915 R5 2.06261 -0.00131 -0.00006 -0.00168 -0.00174 2.06087 R6 2.05802 -0.00086 -0.00004 -0.00102 -0.00105 2.05696 R7 2.06448 -0.00137 -0.00008 -0.00159 -0.00167 2.06281 R8 2.86168 -0.00027 0.00002 -0.00216 -0.00214 2.85954 R9 2.06448 -0.00137 -0.00008 -0.00159 -0.00167 2.06281 R10 2.05802 -0.00086 -0.00004 -0.00102 -0.00105 2.05696 R11 2.06261 -0.00131 -0.00006 -0.00168 -0.00174 2.06087 R12 2.86168 -0.00027 0.00002 -0.00216 -0.00214 2.85954 R13 2.85450 0.00170 -0.00069 0.01726 0.01656 2.87106 R14 2.07748 -0.00126 -0.00013 -0.00015 -0.00029 2.07719 R15 2.07748 -0.00126 -0.00013 -0.00015 -0.00029 2.07719 R16 2.63860 -0.00589 0.00030 -0.02024 -0.01994 2.61866 R17 1.83060 -0.00122 -0.00006 -0.00083 -0.00089 1.82971 A1 1.92651 -0.00054 0.00011 -0.00432 -0.00423 1.92228 A2 1.92080 -0.00052 0.00013 -0.00545 -0.00533 1.91547 A3 1.90161 0.00062 -0.00011 0.00556 0.00544 1.90705 A4 1.92080 -0.00052 0.00013 -0.00545 -0.00533 1.91547 A5 1.90161 0.00062 -0.00011 0.00556 0.00544 1.90705 A6 1.89196 0.00039 -0.00017 0.00450 0.00432 1.89628 A7 1.93960 -0.00055 0.00001 -0.00321 -0.00321 1.93639 A8 1.92486 -0.00055 0.00011 -0.00400 -0.00391 1.92095 A9 1.88539 0.00090 0.00002 0.00504 0.00505 1.89044 A10 1.92624 -0.00040 0.00007 -0.00399 -0.00392 1.92231 A11 1.89335 0.00020 -0.00013 0.00260 0.00246 1.89581 A12 1.89306 0.00047 -0.00009 0.00409 0.00399 1.89705 A13 1.92624 -0.00040 0.00007 -0.00399 -0.00392 1.92231 A14 1.92486 -0.00055 0.00011 -0.00400 -0.00391 1.92095 A15 1.89306 0.00047 -0.00009 0.00409 0.00399 1.89705 A16 1.93960 -0.00055 0.00001 -0.00321 -0.00321 1.93639 A17 1.89335 0.00020 -0.00013 0.00260 0.00246 1.89581 A18 1.88539 0.00090 0.00002 0.00504 0.00505 1.89044 A19 1.90828 0.00039 0.00006 0.00815 0.00818 1.91646 A20 1.90828 0.00039 0.00006 0.00815 0.00818 1.91646 A21 1.89288 0.00017 0.00010 -0.00031 -0.00016 1.89272 A22 1.91027 0.00013 -0.00010 0.00226 0.00203 1.91230 A23 1.92197 -0.00053 -0.00006 -0.00902 -0.00908 1.91289 A24 1.92197 -0.00053 -0.00006 -0.00902 -0.00908 1.91289 A25 1.86371 0.00045 0.00033 -0.00763 -0.00728 1.85643 A26 1.86371 0.00045 0.00033 -0.00763 -0.00728 1.85643 A27 1.86253 -0.00394 -0.00056 -0.01106 -0.01161 1.85091 A28 1.91492 -0.00018 0.00016 0.00113 0.00117 1.91609 A29 1.97562 0.00149 -0.00012 0.01119 0.01098 1.98661 A30 1.97562 0.00149 -0.00012 0.01119 0.01098 1.98661 A31 1.92119 -0.00005 -0.00043 0.00682 0.00638 1.92758 D1 1.04464 -0.00036 0.00002 -0.00702 -0.00702 1.03762 D2 3.13573 0.00027 -0.00003 0.00560 0.00558 3.14131 D3 -1.05141 -0.00004 0.00000 -0.00071 -0.00072 -1.05213 D4 -3.13573 -0.00027 0.00003 -0.00560 -0.00558 -3.14131 D5 -1.04464 0.00036 -0.00002 0.00702 0.00702 -1.03762 D6 1.05141 0.00004 0.00000 0.00071 0.00072 1.05213 D7 -1.04554 -0.00032 0.00003 -0.00631 -0.00630 -1.05184 D8 1.04554 0.00032 -0.00003 0.00631 0.00630 1.05184 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.06363 0.00031 -0.00019 0.02069 0.02052 1.08415 D11 -1.02623 -0.00048 -0.00023 0.00442 0.00418 -1.02205 D12 -3.14145 0.00043 -0.00006 0.01987 0.01981 -3.12164 D13 -3.11534 0.00028 -0.00024 0.02126 0.02103 -3.09431 D14 1.07798 -0.00051 -0.00029 0.00498 0.00469 1.08267 D15 -1.03723 0.00040 -0.00012 0.02043 0.02031 -1.01692 D16 -1.02275 0.00018 -0.00028 0.02031 0.02004 -1.00271 D17 -3.11261 -0.00060 -0.00032 0.00404 0.00370 -3.10891 D18 1.05536 0.00031 -0.00015 0.01949 0.01933 1.07469 D19 1.02275 -0.00018 0.00028 -0.02031 -0.02004 1.00271 D20 3.11261 0.00060 0.00032 -0.00404 -0.00370 3.10891 D21 -1.05536 -0.00031 0.00015 -0.01949 -0.01933 -1.07469 D22 3.11534 -0.00028 0.00024 -0.02126 -0.02103 3.09431 D23 -1.07798 0.00051 0.00029 -0.00498 -0.00469 -1.08267 D24 1.03723 -0.00040 0.00012 -0.02043 -0.02031 1.01692 D25 -1.06363 -0.00031 0.00019 -0.02069 -0.02052 -1.08415 D26 1.02623 0.00048 0.00023 -0.00442 -0.00418 1.02205 D27 3.14145 -0.00043 0.00006 -0.01987 -0.01981 3.12164 D28 1.02384 0.00012 0.00027 -0.00313 -0.00287 1.02097 D29 -1.02384 -0.00012 -0.00027 0.00313 0.00287 -1.02097 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.06365 -0.00014 0.00017 -0.00754 -0.00736 -1.07101 D32 -3.11133 -0.00038 -0.00036 -0.00128 -0.00162 -3.11294 D33 1.05410 -0.00026 -0.00010 -0.00441 -0.00449 1.04962 D34 3.11133 0.00038 0.00036 0.00128 0.00162 3.11294 D35 1.06365 0.00014 -0.00017 0.00754 0.00736 1.07101 D36 -1.05410 0.00026 0.00010 0.00441 0.00449 -1.04962 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.09656 -0.00112 -0.00001 -0.01012 -0.01024 -1.10680 D39 1.09656 0.00112 0.00001 0.01012 0.01024 1.10680 Item Value Threshold Converged? Maximum Force 0.005892 0.000015 NO RMS Force 0.001010 0.000010 NO Maximum Displacement 0.055490 0.000060 NO RMS Displacement 0.012807 0.000040 NO Predicted change in Energy=-2.007479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896797 1.590028 0.000000 2 1 0 1.521399 1.570302 0.894765 3 1 0 1.521399 1.570302 -0.894765 4 1 0 0.281322 2.490399 0.000000 5 6 0 -0.882949 0.401269 1.236254 6 1 0 -1.506060 1.295737 1.204799 7 1 0 -1.494607 -0.499108 1.241256 8 1 0 -0.239886 0.423701 2.118037 9 6 0 -0.882949 0.401269 -1.236254 10 1 0 -0.239886 0.423701 -2.118037 11 1 0 -1.494607 -0.499108 -1.241256 12 1 0 -1.506060 1.295737 -1.204799 13 7 0 -0.010470 0.385848 0.000000 14 6 0 0.851372 -0.865354 0.000000 15 1 0 1.480919 -0.807793 0.899224 16 1 0 1.480919 -0.807793 -0.899224 17 8 0 -0.028028 -1.936297 0.000000 18 1 0 0.458535 -2.773404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091385 0.000000 3 H 1.091385 1.789530 0.000000 4 H 1.090632 1.784650 1.784650 0.000000 5 C 2.471632 2.695207 3.418884 2.692269 0.000000 6 H 2.704047 3.055653 3.694464 2.464446 1.090564 7 H 3.409402 3.674073 4.235722 3.692126 1.088499 8 H 2.671788 2.431710 3.673390 3.004826 1.091593 9 C 2.471632 3.418884 2.695207 2.692269 2.472508 10 H 2.671788 3.673390 2.431710 3.004826 3.415450 11 H 3.409402 4.235722 3.674073 3.692126 2.706079 12 H 2.704047 3.694464 3.055653 2.464446 2.673403 13 N 1.507707 2.133109 2.133109 2.124682 1.513202 14 C 2.455801 2.679918 2.679918 3.403826 2.478008 15 H 2.626661 2.378444 2.979156 3.622942 2.676433 16 H 2.626661 2.979156 2.378444 3.622942 3.407340 17 O 3.645582 3.936695 3.936695 4.437492 2.779106 18 H 4.385386 4.560490 4.560490 5.266785 3.661482 6 7 8 9 10 6 H 0.000000 7 H 1.795252 0.000000 8 H 1.788197 1.787357 0.000000 9 C 2.673403 2.706079 3.415450 0.000000 10 H 3.661268 3.702804 4.236074 1.091593 0.000000 11 H 3.033940 2.482513 3.702804 1.088499 1.787357 12 H 2.409598 3.033940 3.661268 1.090564 1.788197 13 N 2.125142 2.127564 2.130762 1.513202 2.130762 14 C 3.417505 2.679267 2.708983 2.478008 2.708983 15 H 3.666096 3.010985 2.441977 3.407340 3.685324 16 H 4.215898 3.678410 3.685324 2.676433 2.441977 17 O 3.752621 2.399392 3.178137 2.779106 3.178137 18 H 4.676439 3.244673 3.898121 3.661482 3.898121 11 12 13 14 15 11 H 0.000000 12 H 1.795252 0.000000 13 N 2.127564 2.125142 0.000000 14 C 2.679267 3.417505 1.519302 0.000000 15 H 3.678410 4.215898 2.111308 1.099202 0.000000 16 H 3.010985 3.666096 2.111308 1.099202 1.798447 17 O 2.399392 3.752621 2.322212 1.385736 2.087833 18 H 3.244673 4.676439 3.193875 1.948070 2.391129 16 17 18 16 H 0.000000 17 O 2.087833 0.000000 18 H 2.391129 0.968241 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821646 1.630570 0.000000 2 1 0 -0.458320 2.139009 0.894765 3 1 0 -0.458320 2.139009 -0.894765 4 1 0 -1.912216 1.618858 0.000000 5 6 0 -0.821646 -0.509674 1.236254 6 1 0 -1.911548 -0.531014 1.204799 7 1 0 -0.412661 -1.518404 1.241256 8 1 0 -0.483122 0.037532 2.118037 9 6 0 -0.821646 -0.509674 -1.236254 10 1 0 -0.483122 0.037532 -2.118037 11 1 0 -0.412661 -1.518404 -1.241256 12 1 0 -1.911548 -0.531014 -1.204799 13 7 0 -0.324221 0.207282 0.000000 14 6 0 1.194926 0.229000 0.000000 15 1 0 1.496731 0.784478 0.899224 16 1 0 1.496731 0.784478 -0.899224 17 8 0 1.597036 -1.097112 0.000000 18 1 0 2.563394 -1.157460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679949 2.7371310 2.7276677 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9777998794 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.43D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001598 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.393199577 A.U. after 11 cycles NFock= 11 Conv=0.80D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055248 0.000329861 0.000000000 2 1 -0.000505308 -0.000231752 -0.000388245 3 1 -0.000505308 -0.000231752 0.000388245 4 1 0.000109031 -0.000558306 0.000000000 5 6 0.000040925 0.000255134 0.000351775 6 1 0.000232377 -0.000506837 0.000075362 7 1 0.000231632 0.000547458 -0.000222022 8 1 -0.000286368 0.000016704 -0.000650312 9 6 0.000040925 0.000255134 -0.000351775 10 1 -0.000286368 0.000016704 0.000650312 11 1 0.000231632 0.000547458 0.000222022 12 1 0.000232377 -0.000506837 -0.000075362 13 7 -0.000082956 0.000939107 0.000000000 14 6 0.001622392 0.000481472 0.000000000 15 1 -0.000532959 -0.000238313 -0.000805613 16 1 -0.000532959 -0.000238313 0.000805613 17 8 0.000404056 -0.001456352 0.000000000 18 1 -0.000468368 0.000579426 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622392 RMS 0.000486040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062025 RMS 0.000348596 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-04 DEPred=-2.01D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 8.4853D-01 2.5935D-01 Trust test= 9.07D-01 RLast= 8.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00240 0.00766 0.01295 Eigenvalues --- 0.04708 0.05008 0.05107 0.05744 0.05834 Eigenvalues --- 0.05870 0.05879 0.05904 0.05918 0.05922 Eigenvalues --- 0.06635 0.09356 0.13365 0.14356 0.14541 Eigenvalues --- 0.15360 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16159 0.17045 Eigenvalues --- 0.22638 0.28086 0.28519 0.29095 0.34018 Eigenvalues --- 0.36951 0.36989 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37262 0.37345 Eigenvalues --- 0.38682 0.46794 0.55804 RFO step: Lambda=-3.21342817D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07888. Iteration 1 RMS(Cart)= 0.00468560 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 ClnCor: largest displacement from symmetrization is 5.77D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06242 -0.00060 0.00012 -0.00167 -0.00155 2.06087 R2 2.06242 -0.00060 0.00012 -0.00167 -0.00155 2.06087 R3 2.06100 -0.00052 0.00010 -0.00143 -0.00133 2.05966 R4 2.84915 -0.00106 0.00009 -0.00364 -0.00354 2.84561 R5 2.06087 -0.00055 0.00014 -0.00156 -0.00142 2.05944 R6 2.05696 -0.00058 0.00008 -0.00153 -0.00144 2.05552 R7 2.06281 -0.00069 0.00013 -0.00191 -0.00177 2.06104 R8 2.85954 -0.00049 0.00017 -0.00196 -0.00179 2.85775 R9 2.06281 -0.00069 0.00013 -0.00191 -0.00177 2.06104 R10 2.05696 -0.00058 0.00008 -0.00153 -0.00144 2.05552 R11 2.06087 -0.00055 0.00014 -0.00156 -0.00142 2.05944 R12 2.85954 -0.00049 0.00017 -0.00196 -0.00179 2.85775 R13 2.87106 0.00100 -0.00131 0.00445 0.00315 2.87421 R14 2.07719 -0.00098 0.00002 -0.00242 -0.00239 2.07480 R15 2.07719 -0.00098 0.00002 -0.00242 -0.00239 2.07480 R16 2.61866 0.00072 0.00157 -0.00117 0.00040 2.61906 R17 1.82971 -0.00074 0.00007 -0.00136 -0.00129 1.82842 A1 1.92228 0.00034 0.00033 0.00150 0.00184 1.92411 A2 1.91547 0.00026 0.00042 0.00084 0.00126 1.91673 A3 1.90705 -0.00034 -0.00043 -0.00122 -0.00165 1.90539 A4 1.91547 0.00026 0.00042 0.00084 0.00126 1.91673 A5 1.90705 -0.00034 -0.00043 -0.00122 -0.00165 1.90539 A6 1.89628 -0.00021 -0.00034 -0.00080 -0.00114 1.89514 A7 1.93639 -0.00006 0.00025 -0.00118 -0.00093 1.93546 A8 1.92095 0.00003 0.00031 0.00003 0.00034 1.92129 A9 1.89044 0.00019 -0.00040 0.00168 0.00128 1.89172 A10 1.92231 0.00021 0.00031 0.00096 0.00127 1.92358 A11 1.89581 -0.00019 -0.00019 -0.00105 -0.00124 1.89457 A12 1.89705 -0.00019 -0.00031 -0.00043 -0.00075 1.89630 A13 1.92231 0.00021 0.00031 0.00096 0.00127 1.92358 A14 1.92095 0.00003 0.00031 0.00003 0.00034 1.92129 A15 1.89705 -0.00019 -0.00031 -0.00043 -0.00075 1.89630 A16 1.93639 -0.00006 0.00025 -0.00118 -0.00093 1.93546 A17 1.89581 -0.00019 -0.00019 -0.00105 -0.00124 1.89457 A18 1.89044 0.00019 -0.00040 0.00168 0.00128 1.89172 A19 1.91646 -0.00007 -0.00065 -0.00006 -0.00071 1.91575 A20 1.91646 -0.00007 -0.00065 -0.00006 -0.00071 1.91575 A21 1.89272 0.00002 0.00001 0.00036 0.00037 1.89309 A22 1.91230 -0.00002 -0.00016 -0.00013 -0.00028 1.91202 A23 1.91289 0.00007 0.00072 -0.00005 0.00067 1.91356 A24 1.91289 0.00007 0.00072 -0.00005 0.00067 1.91356 A25 1.85643 -0.00001 0.00057 -0.00015 0.00042 1.85685 A26 1.85643 -0.00001 0.00057 -0.00015 0.00042 1.85685 A27 1.85091 0.00066 0.00092 0.00056 0.00147 1.85239 A28 1.91609 0.00001 -0.00009 -0.00034 -0.00043 1.91566 A29 1.98661 -0.00029 -0.00087 0.00005 -0.00081 1.98580 A30 1.98661 -0.00029 -0.00087 0.00005 -0.00081 1.98580 A31 1.92758 0.00021 -0.00050 0.00170 0.00120 1.92877 D1 1.03762 0.00005 0.00055 -0.00005 0.00050 1.03813 D2 3.14131 -0.00006 -0.00044 -0.00029 -0.00073 3.14058 D3 -1.05213 0.00000 0.00006 -0.00017 -0.00011 -1.05224 D4 -3.14131 0.00006 0.00044 0.00029 0.00073 -3.14058 D5 -1.03762 -0.00005 -0.00055 0.00005 -0.00050 -1.03813 D6 1.05213 0.00000 -0.00006 0.00017 0.00011 1.05224 D7 -1.05184 0.00005 0.00050 0.00012 0.00062 -1.05123 D8 1.05184 -0.00005 -0.00050 -0.00012 -0.00062 1.05123 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.08415 -0.00004 -0.00162 -0.00674 -0.00836 1.07579 D11 -1.02205 0.00009 -0.00033 -0.00654 -0.00687 -1.02892 D12 -3.12164 -0.00002 -0.00156 -0.00637 -0.00793 -3.12957 D13 -3.09431 -0.00011 -0.00166 -0.00779 -0.00945 -3.10376 D14 1.08267 0.00002 -0.00037 -0.00759 -0.00796 1.07471 D15 -1.01692 -0.00009 -0.00160 -0.00742 -0.00902 -1.02594 D16 -1.00271 -0.00008 -0.00158 -0.00750 -0.00908 -1.01178 D17 -3.10891 0.00005 -0.00029 -0.00729 -0.00759 -3.11649 D18 1.07469 -0.00006 -0.00152 -0.00713 -0.00865 1.06604 D19 1.00271 0.00008 0.00158 0.00750 0.00908 1.01178 D20 3.10891 -0.00005 0.00029 0.00729 0.00759 3.11649 D21 -1.07469 0.00006 0.00152 0.00713 0.00865 -1.06604 D22 3.09431 0.00011 0.00166 0.00779 0.00945 3.10376 D23 -1.08267 -0.00002 0.00037 0.00759 0.00796 -1.07471 D24 1.01692 0.00009 0.00160 0.00742 0.00902 1.02594 D25 -1.08415 0.00004 0.00162 0.00674 0.00836 -1.07579 D26 1.02205 -0.00009 0.00033 0.00654 0.00687 1.02892 D27 3.12164 0.00002 0.00156 0.00637 0.00793 3.12957 D28 1.02097 0.00000 0.00023 -0.00027 -0.00004 1.02092 D29 -1.02097 0.00000 -0.00023 0.00027 0.00004 -1.02092 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.07101 0.00003 0.00058 -0.00038 0.00020 -1.07081 D32 -3.11294 0.00003 0.00013 0.00016 0.00029 -3.11266 D33 1.04962 0.00003 0.00035 -0.00011 0.00024 1.04986 D34 3.11294 -0.00003 -0.00013 -0.00016 -0.00029 3.11266 D35 1.07101 -0.00003 -0.00058 0.00038 -0.00020 1.07081 D36 -1.04962 -0.00003 -0.00035 0.00011 -0.00024 -1.04986 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.10680 0.00025 0.00081 0.00020 0.00101 -1.10579 D39 1.10680 -0.00025 -0.00081 -0.00020 -0.00101 1.10579 Item Value Threshold Converged? Maximum Force 0.001062 0.000015 NO RMS Force 0.000349 0.000010 NO Maximum Displacement 0.013546 0.000060 NO RMS Displacement 0.004685 0.000040 NO Predicted change in Energy=-1.753176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894231 1.590104 0.000000 2 1 0 1.517515 1.569598 0.894665 3 1 0 1.517515 1.569598 -0.894665 4 1 0 0.277151 2.488520 0.000000 5 6 0 -0.882697 0.402267 1.235358 6 1 0 -1.500504 1.299642 1.208549 7 1 0 -1.499628 -0.493593 1.234938 8 1 0 -0.239601 0.416533 2.116125 9 6 0 -0.882697 0.402267 -1.235358 10 1 0 -0.239601 0.416533 -2.116125 11 1 0 -1.499628 -0.493593 -1.234938 12 1 0 -1.500504 1.299642 -1.208549 13 7 0 -0.010596 0.386436 0.000000 14 6 0 0.853098 -0.865512 0.000000 15 1 0 1.482105 -0.807941 0.898053 16 1 0 1.482105 -0.807941 -0.898053 17 8 0 -0.024081 -1.938547 0.000000 18 1 0 0.462976 -2.774578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090563 0.000000 3 H 1.090563 1.789330 0.000000 4 H 1.089927 1.784194 1.784194 0.000000 5 C 2.468712 2.690678 3.414773 2.687714 0.000000 6 H 2.698095 3.046283 3.688472 2.456436 1.089811 7 H 3.405499 3.670926 4.230262 3.684429 1.087736 8 H 2.672233 2.430840 3.671767 3.006352 1.090654 9 C 2.468712 3.414773 2.690678 2.687714 2.470716 10 H 2.672233 3.671767 2.430840 3.006352 3.412655 11 H 3.405499 4.230262 3.670926 3.684429 2.699173 12 H 2.698095 3.688472 3.046283 2.456436 2.675753 13 N 1.505831 2.129653 2.129653 2.121687 1.512257 14 C 2.455960 2.677991 2.677991 3.403123 2.479184 15 H 2.627302 2.377806 2.977883 3.622854 2.677810 16 H 2.627302 2.977883 2.377806 3.622854 3.407100 17 O 3.646186 3.934975 3.934975 4.437304 2.782578 18 H 4.385936 4.558986 4.558986 5.266378 3.664600 6 7 8 9 10 6 H 0.000000 7 H 1.793430 0.000000 8 H 1.787023 1.786753 0.000000 9 C 2.675753 2.699173 3.412655 0.000000 10 H 3.663771 3.693998 4.232249 1.090654 0.000000 11 H 3.030895 2.469876 3.693998 1.087736 1.786753 12 H 2.417099 3.030895 3.663771 1.089811 1.787023 13 N 2.124704 2.125263 2.128693 1.512257 2.128693 14 C 3.418761 2.683042 2.704739 2.479184 2.704739 15 H 3.665279 3.017124 2.438710 3.407100 3.680879 16 H 4.216117 3.679565 3.680879 2.677810 2.438710 17 O 3.758496 2.406284 3.173458 2.782578 3.173458 18 H 4.681359 3.252658 3.892915 3.664600 3.892915 11 12 13 14 15 11 H 0.000000 12 H 1.793430 0.000000 13 N 2.125263 2.124704 0.000000 14 C 2.683042 3.418761 1.520967 0.000000 15 H 3.679565 4.216117 2.112153 1.097936 0.000000 16 H 3.017124 3.665279 2.112153 1.097936 1.796106 17 O 2.406284 3.758496 2.325022 1.385946 2.086472 18 H 3.252658 4.681359 3.196292 1.948520 2.390143 16 17 18 16 H 0.000000 17 O 2.086472 0.000000 18 H 2.390143 0.967560 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822844 1.628404 0.000000 2 1 0 -0.459411 2.135178 0.894665 3 1 0 -0.459411 2.135178 -0.894665 4 1 0 -1.912685 1.614679 0.000000 5 6 0 -0.822844 -0.508985 1.235358 6 1 0 -1.912223 -0.523892 1.208549 7 1 0 -0.420922 -1.519740 1.234938 8 1 0 -0.477308 0.033584 2.116125 9 6 0 -0.822844 -0.508985 -1.235358 10 1 0 -0.477308 0.033584 -2.116125 11 1 0 -0.420922 -1.519740 -1.234938 12 1 0 -1.912223 -0.523892 -1.208549 13 7 0 -0.325020 0.207243 0.000000 14 6 0 1.195784 0.229518 0.000000 15 1 0 1.497488 0.784441 0.898053 16 1 0 1.497488 0.784441 -0.898053 17 8 0 1.600372 -1.096060 0.000000 18 1 0 2.566088 -1.155760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738515 2.7359980 2.7260563 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0369764547 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.44D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.393216452 A.U. after 10 cycles NFock= 10 Conv=0.27D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170548 0.000120938 0.000000000 2 1 -0.000023289 0.000023175 -0.000053210 3 1 -0.000023289 0.000023175 0.000053210 4 1 0.000050887 -0.000051358 0.000000000 5 6 0.000095530 -0.000137226 0.000097972 6 1 -0.000006211 -0.000039842 -0.000039527 7 1 -0.000025039 0.000053255 0.000040253 8 1 -0.000062858 0.000008582 -0.000055604 9 6 0.000095530 -0.000137226 -0.000097972 10 1 -0.000062858 0.000008582 0.000055604 11 1 -0.000025039 0.000053255 -0.000040253 12 1 -0.000006211 -0.000039842 0.000039527 13 7 -0.000147459 0.000077219 0.000000000 14 6 0.000606758 0.000346024 0.000000000 15 1 -0.000166692 -0.000017079 -0.000112300 16 1 -0.000166692 -0.000017079 0.000112300 17 8 -0.000264446 -0.000366559 0.000000000 18 1 -0.000039172 0.000092007 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606758 RMS 0.000134296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404125 RMS 0.000066357 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= -1.69D-05 DEPred=-1.75D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1059D-01 Trust test= 9.63D-01 RLast= 3.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00253 0.00766 0.01295 Eigenvalues --- 0.04711 0.05005 0.05092 0.05759 0.05836 Eigenvalues --- 0.05849 0.05877 0.05902 0.05907 0.05929 Eigenvalues --- 0.06738 0.09404 0.13374 0.14357 0.14539 Eigenvalues --- 0.15686 0.15924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.16301 0.17172 Eigenvalues --- 0.25028 0.28126 0.28519 0.30447 0.32369 Eigenvalues --- 0.35575 0.36951 0.36997 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37239 0.37263 Eigenvalues --- 0.37988 0.45840 0.55507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.55951596D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96645 0.03355 Iteration 1 RMS(Cart)= 0.00126142 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06087 -0.00006 0.00005 -0.00027 -0.00022 2.06064 R2 2.06087 -0.00006 0.00005 -0.00027 -0.00022 2.06064 R3 2.05966 -0.00007 0.00004 -0.00030 -0.00025 2.05941 R4 2.84561 0.00020 0.00012 0.00044 0.00056 2.84617 R5 2.05944 -0.00003 0.00005 -0.00019 -0.00014 2.05930 R6 2.05552 -0.00003 0.00005 -0.00020 -0.00015 2.05537 R7 2.06104 -0.00008 0.00006 -0.00035 -0.00029 2.06074 R8 2.85775 0.00003 0.00006 0.00004 0.00010 2.85785 R9 2.06104 -0.00008 0.00006 -0.00035 -0.00029 2.06074 R10 2.05552 -0.00003 0.00005 -0.00020 -0.00015 2.05537 R11 2.05944 -0.00003 0.00005 -0.00019 -0.00014 2.05930 R12 2.85775 0.00003 0.00006 0.00004 0.00010 2.85785 R13 2.87421 -0.00005 -0.00011 -0.00019 -0.00029 2.87392 R14 2.07480 -0.00019 0.00008 -0.00070 -0.00062 2.07418 R15 2.07480 -0.00019 0.00008 -0.00070 -0.00062 2.07418 R16 2.61906 0.00040 -0.00001 0.00132 0.00130 2.62036 R17 1.82842 -0.00010 0.00004 -0.00027 -0.00023 1.82820 A1 1.92411 -0.00002 -0.00006 0.00010 0.00004 1.92415 A2 1.91673 -0.00002 -0.00004 0.00004 0.00000 1.91673 A3 1.90539 0.00003 0.00006 -0.00003 0.00003 1.90542 A4 1.91673 -0.00002 -0.00004 0.00004 0.00000 1.91673 A5 1.90539 0.00003 0.00006 -0.00003 0.00003 1.90542 A6 1.89514 0.00001 0.00004 -0.00013 -0.00009 1.89505 A7 1.93546 -0.00004 0.00003 -0.00046 -0.00043 1.93504 A8 1.92129 0.00001 -0.00001 0.00013 0.00011 1.92140 A9 1.89172 -0.00006 -0.00004 -0.00040 -0.00045 1.89128 A10 1.92358 -0.00003 -0.00004 0.00018 0.00014 1.92372 A11 1.89457 0.00009 0.00004 0.00042 0.00046 1.89503 A12 1.89630 0.00003 0.00003 0.00014 0.00017 1.89647 A13 1.92358 -0.00003 -0.00004 0.00018 0.00014 1.92372 A14 1.92129 0.00001 -0.00001 0.00013 0.00011 1.92140 A15 1.89630 0.00003 0.00003 0.00014 0.00017 1.89647 A16 1.93546 -0.00004 0.00003 -0.00046 -0.00043 1.93504 A17 1.89457 0.00009 0.00004 0.00042 0.00046 1.89503 A18 1.89172 -0.00006 -0.00004 -0.00040 -0.00045 1.89128 A19 1.91575 0.00002 0.00002 0.00023 0.00026 1.91601 A20 1.91575 0.00002 0.00002 0.00023 0.00026 1.91601 A21 1.89309 0.00000 -0.00001 -0.00002 -0.00004 1.89305 A22 1.91202 0.00001 0.00001 0.00008 0.00009 1.91211 A23 1.91356 -0.00002 -0.00002 -0.00026 -0.00029 1.91328 A24 1.91356 -0.00002 -0.00002 -0.00026 -0.00029 1.91328 A25 1.85685 0.00001 -0.00001 0.00011 0.00009 1.85694 A26 1.85685 0.00001 -0.00001 0.00011 0.00009 1.85694 A27 1.85239 -0.00009 -0.00005 -0.00024 -0.00029 1.85210 A28 1.91566 0.00004 0.00001 0.00070 0.00071 1.91638 A29 1.98580 0.00001 0.00003 -0.00033 -0.00030 1.98549 A30 1.98580 0.00001 0.00003 -0.00033 -0.00030 1.98549 A31 1.92877 -0.00002 -0.00004 -0.00015 -0.00019 1.92858 D1 1.03813 -0.00002 -0.00002 -0.00024 -0.00026 1.03787 D2 3.14058 0.00002 0.00002 0.00016 0.00018 3.14076 D3 -1.05224 0.00000 0.00000 -0.00004 -0.00004 -1.05228 D4 -3.14058 -0.00002 -0.00002 -0.00016 -0.00018 -3.14076 D5 -1.03813 0.00002 0.00002 0.00024 0.00026 -1.03787 D6 1.05224 0.00000 0.00000 0.00004 0.00004 1.05228 D7 -1.05123 -0.00002 -0.00002 -0.00020 -0.00022 -1.05144 D8 1.05123 0.00002 0.00002 0.00020 0.00022 1.05144 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.07579 0.00003 0.00028 0.00238 0.00266 1.07846 D11 -1.02892 -0.00001 0.00023 0.00190 0.00213 -1.02679 D12 -3.12957 0.00003 0.00027 0.00233 0.00260 -3.12697 D13 -3.10376 0.00000 0.00032 0.00184 0.00216 -3.10161 D14 1.07471 -0.00004 0.00027 0.00135 0.00162 1.07633 D15 -1.02594 0.00000 0.00030 0.00179 0.00209 -1.02385 D16 -1.01178 0.00003 0.00030 0.00238 0.00269 -1.00910 D17 -3.11649 -0.00001 0.00025 0.00190 0.00215 -3.11434 D18 1.06604 0.00003 0.00029 0.00233 0.00262 1.06866 D19 1.01178 -0.00003 -0.00030 -0.00238 -0.00269 1.00910 D20 3.11649 0.00001 -0.00025 -0.00190 -0.00215 3.11434 D21 -1.06604 -0.00003 -0.00029 -0.00233 -0.00262 -1.06866 D22 3.10376 0.00000 -0.00032 -0.00184 -0.00216 3.10161 D23 -1.07471 0.00004 -0.00027 -0.00135 -0.00162 -1.07633 D24 1.02594 0.00000 -0.00030 -0.00179 -0.00209 1.02385 D25 -1.07579 -0.00003 -0.00028 -0.00238 -0.00266 -1.07846 D26 1.02892 0.00001 -0.00023 -0.00190 -0.00213 1.02679 D27 3.12957 -0.00003 -0.00027 -0.00233 -0.00260 3.12697 D28 1.02092 0.00003 0.00000 0.00045 0.00045 1.02138 D29 -1.02092 -0.00003 0.00000 -0.00045 -0.00045 -1.02138 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.07081 0.00002 -0.00001 0.00034 0.00033 -1.07048 D32 -3.11266 -0.00004 -0.00001 -0.00056 -0.00057 -3.11323 D33 1.04986 -0.00001 -0.00001 -0.00011 -0.00012 1.04974 D34 3.11266 0.00004 0.00001 0.00056 0.00057 3.11323 D35 1.07081 -0.00002 0.00001 -0.00034 -0.00033 1.07048 D36 -1.04986 0.00001 0.00001 0.00011 0.00012 -1.04974 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.10579 -0.00004 -0.00003 -0.00020 -0.00023 -1.10602 D39 1.10579 0.00004 0.00003 0.00020 0.00023 1.10602 Item Value Threshold Converged? Maximum Force 0.000404 0.000015 NO RMS Force 0.000066 0.000010 NO Maximum Displacement 0.004359 0.000060 NO RMS Displacement 0.001261 0.000040 NO Predicted change in Energy=-9.092183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894857 1.590327 0.000000 2 1 0 1.518055 1.569745 0.894579 3 1 0 1.518055 1.569745 -0.894579 4 1 0 0.277952 2.488703 0.000000 5 6 0 -0.882469 0.402120 1.235440 6 1 0 -1.501915 1.298230 1.207153 7 1 0 -1.498054 -0.494569 1.236327 8 1 0 -0.239586 0.418839 2.116126 9 6 0 -0.882469 0.402120 -1.235440 10 1 0 -0.239586 0.418839 -2.116126 11 1 0 -1.498054 -0.494569 -1.236327 12 1 0 -1.501915 1.298230 -1.207153 13 7 0 -0.010391 0.386606 0.000000 14 6 0 0.853006 -0.865358 0.000000 15 1 0 1.481543 -0.808231 0.898008 16 1 0 1.481543 -0.808231 -0.898008 17 8 0 -0.025097 -1.938529 0.000000 18 1 0 0.461683 -2.774584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090446 0.000000 3 H 1.090446 1.789159 0.000000 4 H 1.089795 1.783987 1.783987 0.000000 5 C 2.469217 2.691105 3.415091 2.688256 0.000000 6 H 2.699455 3.048220 3.689339 2.458124 1.089737 7 H 3.406070 3.670844 4.230729 3.685460 1.087656 8 H 2.671579 2.430239 3.671271 3.005025 1.090498 9 C 2.469217 3.415091 2.691105 2.688256 2.470880 10 H 2.671579 3.671271 2.430239 3.005025 3.412708 11 H 3.406070 4.230729 3.670844 3.685460 2.700487 12 H 2.699455 3.689339 3.048220 2.458124 2.674507 13 N 1.506126 2.129844 2.129844 2.121781 1.512307 14 C 2.456041 2.678113 2.678113 3.403001 2.478848 15 H 2.627489 2.378260 2.978166 3.622821 2.677193 16 H 2.627489 2.978166 2.378260 3.622821 3.406626 17 O 3.646798 3.935681 3.935681 4.437593 2.782093 18 H 4.386352 4.559538 4.559538 5.266493 3.663946 6 7 8 9 10 6 H 0.000000 7 H 1.793040 0.000000 8 H 1.786907 1.786645 0.000000 9 C 2.674507 2.700487 3.412708 0.000000 10 H 3.662101 3.695538 4.232252 1.090498 0.000000 11 H 3.030633 2.472654 3.695538 1.087656 1.786645 12 H 2.414306 3.030633 3.662101 1.089737 1.786907 13 N 2.124364 2.125586 2.128746 1.512307 2.128746 14 C 3.418185 2.682065 2.705718 2.478848 2.705718 15 H 3.665212 3.015102 2.439631 3.406626 3.681439 16 H 4.215437 3.678555 3.681439 2.677193 2.439631 17 O 3.756970 2.404814 3.175088 2.782093 3.175088 18 H 4.679823 3.250775 3.894575 3.663946 3.894575 11 12 13 14 15 11 H 0.000000 12 H 1.793040 0.000000 13 N 2.125586 2.124364 0.000000 14 C 2.682065 3.418185 1.520812 0.000000 15 H 3.678555 4.215437 2.111853 1.097606 0.000000 16 H 3.015102 3.665212 2.111853 1.097606 1.796015 17 O 2.404814 3.756970 2.325182 1.386637 2.086613 18 H 3.250775 4.679823 3.196244 1.948917 2.390204 16 17 18 16 H 0.000000 17 O 2.086613 0.000000 18 H 2.390204 0.967440 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822580 1.629079 0.000000 2 1 0 -0.459112 2.135725 0.894579 3 1 0 -0.459112 2.135725 -0.894579 4 1 0 -1.912291 1.615522 0.000000 5 6 0 -0.822580 -0.508845 1.235440 6 1 0 -1.911819 -0.525775 1.207153 7 1 0 -0.419261 -1.518959 1.236327 8 1 0 -0.479181 0.034896 2.116126 9 6 0 -0.822580 -0.508845 -1.235440 10 1 0 -0.479181 0.034896 -2.116126 11 1 0 -0.419261 -1.518959 -1.236327 12 1 0 -1.911819 -0.525775 -1.207153 13 7 0 -0.325003 0.207519 0.000000 14 6 0 1.195650 0.229478 0.000000 15 1 0 1.497485 0.783750 0.898008 16 1 0 1.497485 0.783750 -0.898008 17 8 0 1.599784 -1.096960 0.000000 18 1 0 2.565363 -1.156944 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735965 2.7358728 2.7259744 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0296281514 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.44D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.393217333 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007822 -0.000013450 0.000000000 2 1 0.000011388 0.000003668 0.000013455 3 1 0.000011388 0.000003668 -0.000013455 4 1 -0.000008821 0.000021299 0.000000000 5 6 0.000039703 -0.000001492 -0.000009638 6 1 -0.000021739 0.000021436 0.000009037 7 1 -0.000016875 -0.000013028 -0.000007946 8 1 0.000007392 0.000000489 0.000015159 9 6 0.000039703 -0.000001492 0.000009638 10 1 0.000007392 0.000000489 -0.000015159 11 1 -0.000016875 -0.000013028 0.000007946 12 1 -0.000021739 0.000021436 -0.000009037 13 7 -0.000093853 -0.000011863 0.000000000 14 6 0.000130279 -0.000006425 0.000000000 15 1 -0.000032345 -0.000021550 0.000011639 16 1 -0.000032345 -0.000021550 -0.000011639 17 8 -0.000048137 0.000041211 0.000000000 18 1 0.000037663 -0.000009818 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130279 RMS 0.000028278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051388 RMS 0.000013468 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= -8.81D-07 DEPred=-9.09D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00272 0.00766 0.01295 Eigenvalues --- 0.04653 0.05005 0.05179 0.05615 0.05762 Eigenvalues --- 0.05850 0.05875 0.05903 0.05910 0.05932 Eigenvalues --- 0.06291 0.09420 0.13372 0.14357 0.14540 Eigenvalues --- 0.15514 0.15940 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16047 0.16645 0.17069 Eigenvalues --- 0.25412 0.28112 0.28519 0.29505 0.33639 Eigenvalues --- 0.35124 0.36951 0.36998 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37239 0.37321 Eigenvalues --- 0.38771 0.46169 0.55869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.63061086D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96923 0.03086 -0.00008 Iteration 1 RMS(Cart)= 0.00033736 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.13D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06064 0.00002 0.00001 0.00002 0.00003 2.06068 R2 2.06064 0.00002 0.00001 0.00002 0.00003 2.06068 R3 2.05941 0.00002 0.00001 0.00004 0.00004 2.05946 R4 2.84617 0.00003 -0.00002 0.00014 0.00012 2.84628 R5 2.05930 0.00003 0.00000 0.00006 0.00007 2.05937 R6 2.05537 0.00002 0.00000 0.00004 0.00004 2.05542 R7 2.06074 0.00002 0.00001 0.00002 0.00002 2.06077 R8 2.85785 0.00000 0.00000 0.00001 0.00001 2.85785 R9 2.06074 0.00002 0.00001 0.00002 0.00002 2.06077 R10 2.05537 0.00002 0.00000 0.00004 0.00004 2.05542 R11 2.05930 0.00003 0.00000 0.00006 0.00007 2.05937 R12 2.85785 0.00000 0.00000 0.00001 0.00001 2.85785 R13 2.87392 0.00005 0.00001 0.00013 0.00014 2.87406 R14 2.07418 -0.00001 0.00002 -0.00008 -0.00006 2.07411 R15 2.07418 -0.00001 0.00002 -0.00008 -0.00006 2.07411 R16 2.62036 -0.00002 -0.00004 0.00008 0.00004 2.62040 R17 1.82820 0.00003 0.00001 0.00003 0.00003 1.82823 A1 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A2 1.91673 0.00000 0.00000 -0.00004 -0.00004 1.91669 A3 1.90542 0.00000 0.00000 0.00004 0.00003 1.90546 A4 1.91673 0.00000 0.00000 -0.00004 -0.00004 1.91669 A5 1.90542 0.00000 0.00000 0.00004 0.00003 1.90546 A6 1.89505 0.00000 0.00000 0.00002 0.00003 1.89508 A7 1.93504 -0.00001 0.00001 -0.00011 -0.00010 1.93494 A8 1.92140 -0.00001 0.00000 -0.00002 -0.00002 1.92138 A9 1.89128 0.00002 0.00001 0.00006 0.00007 1.89135 A10 1.92372 0.00000 0.00000 0.00003 0.00003 1.92375 A11 1.89503 -0.00001 -0.00001 -0.00002 -0.00003 1.89500 A12 1.89647 0.00000 -0.00001 0.00006 0.00005 1.89653 A13 1.92372 0.00000 0.00000 0.00003 0.00003 1.92375 A14 1.92140 -0.00001 0.00000 -0.00002 -0.00002 1.92138 A15 1.89647 0.00000 -0.00001 0.00006 0.00005 1.89653 A16 1.93504 -0.00001 0.00001 -0.00011 -0.00010 1.93494 A17 1.89503 -0.00001 -0.00001 -0.00002 -0.00003 1.89500 A18 1.89128 0.00002 0.00001 0.00006 0.00007 1.89135 A19 1.91601 0.00000 -0.00001 0.00002 0.00001 1.91602 A20 1.91601 0.00000 -0.00001 0.00002 0.00001 1.91602 A21 1.89305 -0.00001 0.00000 -0.00012 -0.00012 1.89294 A22 1.91211 0.00000 0.00000 0.00011 0.00011 1.91222 A23 1.91328 0.00000 0.00001 -0.00002 -0.00001 1.91327 A24 1.91328 0.00000 0.00001 -0.00002 -0.00001 1.91327 A25 1.85694 0.00001 0.00000 0.00010 0.00009 1.85704 A26 1.85694 0.00001 0.00000 0.00010 0.00009 1.85704 A27 1.85210 -0.00002 0.00001 -0.00016 -0.00015 1.85194 A28 1.91638 0.00002 -0.00002 0.00039 0.00037 1.91674 A29 1.98549 -0.00001 0.00001 -0.00020 -0.00019 1.98530 A30 1.98549 -0.00001 0.00001 -0.00020 -0.00019 1.98530 A31 1.92858 -0.00005 0.00001 -0.00031 -0.00030 1.92828 D1 1.03787 0.00000 0.00001 -0.00009 -0.00008 1.03778 D2 3.14076 0.00000 -0.00001 0.00007 0.00007 3.14082 D3 -1.05228 0.00000 0.00000 -0.00001 -0.00001 -1.05229 D4 -3.14076 0.00000 0.00001 -0.00007 -0.00007 -3.14082 D5 -1.03787 0.00000 -0.00001 0.00009 0.00008 -1.03778 D6 1.05228 0.00000 0.00000 0.00001 0.00001 1.05229 D7 -1.05144 0.00000 0.00001 -0.00008 -0.00007 -1.05152 D8 1.05144 0.00000 -0.00001 0.00008 0.00007 1.05152 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.07846 0.00000 -0.00008 -0.00046 -0.00054 1.07791 D11 -1.02679 0.00000 -0.00007 -0.00057 -0.00063 -1.02742 D12 -3.12697 0.00000 -0.00008 -0.00060 -0.00068 -3.12765 D13 -3.10161 0.00000 -0.00007 -0.00057 -0.00064 -3.10225 D14 1.07633 0.00000 -0.00005 -0.00068 -0.00073 1.07560 D15 -1.02385 -0.00001 -0.00007 -0.00071 -0.00078 -1.02463 D16 -1.00910 0.00000 -0.00008 -0.00051 -0.00059 -1.00969 D17 -3.11434 0.00000 -0.00007 -0.00061 -0.00068 -3.11502 D18 1.06866 -0.00001 -0.00008 -0.00065 -0.00073 1.06793 D19 1.00910 0.00000 0.00008 0.00051 0.00059 1.00969 D20 3.11434 0.00000 0.00007 0.00061 0.00068 3.11502 D21 -1.06866 0.00001 0.00008 0.00065 0.00073 -1.06793 D22 3.10161 0.00000 0.00007 0.00057 0.00064 3.10225 D23 -1.07633 0.00000 0.00005 0.00068 0.00073 -1.07560 D24 1.02385 0.00001 0.00007 0.00071 0.00078 1.02463 D25 -1.07846 0.00000 0.00008 0.00046 0.00054 -1.07791 D26 1.02679 0.00000 0.00007 0.00057 0.00063 1.02742 D27 3.12697 0.00000 0.00008 0.00060 0.00068 3.12765 D28 1.02138 0.00002 -0.00001 0.00027 0.00026 1.02163 D29 -1.02138 -0.00002 0.00001 -0.00027 -0.00026 -1.02163 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.07048 0.00002 -0.00001 0.00033 0.00032 -1.07016 D32 -3.11323 -0.00001 0.00002 -0.00021 -0.00019 -3.11343 D33 1.04974 0.00000 0.00000 0.00006 0.00006 1.04980 D34 3.11323 0.00001 -0.00002 0.00021 0.00019 3.11343 D35 1.07048 -0.00002 0.00001 -0.00033 -0.00032 1.07016 D36 -1.04974 0.00000 0.00000 -0.00006 -0.00006 -1.04980 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.10602 0.00000 0.00001 -0.00009 -0.00009 -1.10611 D39 1.10602 0.00000 -0.00001 0.00009 0.00009 1.10611 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.001337 0.000060 NO RMS Displacement 0.000337 0.000040 NO Predicted change in Energy=-5.774658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894803 1.590412 0.000000 2 1 0 1.518022 1.569879 0.894587 3 1 0 1.518022 1.569879 -0.894587 4 1 0 0.277893 2.488814 0.000000 5 6 0 -0.882475 0.402053 1.235491 6 1 0 -1.501600 1.298443 1.207627 7 1 0 -1.498505 -0.494358 1.236000 8 1 0 -0.239582 0.418132 2.116198 9 6 0 -0.882475 0.402053 -1.235491 10 1 0 -0.239582 0.418132 -2.116198 11 1 0 -1.498505 -0.494358 -1.236000 12 1 0 -1.501600 1.298443 -1.207627 13 7 0 -0.010460 0.386625 0.000000 14 6 0 0.853145 -0.865284 0.000000 15 1 0 1.481510 -0.808296 0.898095 16 1 0 1.481510 -0.808296 -0.898095 17 8 0 -0.024992 -1.938452 0.000000 18 1 0 0.462032 -2.774385 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 H 1.090462 1.789174 0.000000 4 H 1.089818 1.783997 1.783997 0.000000 5 C 2.469282 2.691174 3.415177 2.688394 0.000000 6 H 2.699325 3.047915 3.689322 2.458036 1.089774 7 H 3.406155 3.671113 4.230829 3.685458 1.087679 8 H 2.671959 2.430643 3.671582 3.005628 1.090511 9 C 2.469282 3.415177 2.691174 2.688394 2.470982 10 H 2.671959 3.671582 2.430643 3.005628 3.412827 11 H 3.406155 4.230829 3.671113 3.685458 2.700243 12 H 2.699325 3.689322 3.047915 2.458036 2.675006 13 N 1.506189 2.129937 2.129937 2.121872 1.512312 14 C 2.456050 2.678127 2.678127 3.403070 2.478903 15 H 2.627661 2.378458 2.978382 3.623010 2.677164 16 H 2.627661 2.978382 2.378458 3.623010 3.406693 17 O 3.646766 3.935678 3.935678 4.437614 2.782027 18 H 4.386200 4.559390 4.559390 5.266419 3.663863 6 7 8 9 10 6 H 0.000000 7 H 1.793028 0.000000 8 H 1.786935 1.786693 0.000000 9 C 2.675006 2.700243 3.412827 0.000000 10 H 3.662710 3.695234 4.232395 1.090511 0.000000 11 H 3.030752 2.472001 3.695234 1.087679 1.786693 12 H 2.415254 3.030752 3.662710 1.089774 1.786935 13 N 2.124446 2.125584 2.128798 1.512312 2.128798 14 C 3.418318 2.682451 2.705458 2.478903 2.705458 15 H 3.665120 3.015498 2.439274 3.406693 3.681337 16 H 4.215609 3.678778 3.681337 2.677164 2.439274 17 O 3.757156 2.405066 3.174559 2.782027 3.174559 18 H 4.679972 3.251142 3.893933 3.663863 3.893933 11 12 13 14 15 11 H 0.000000 12 H 1.793028 0.000000 13 N 2.125584 2.124446 0.000000 14 C 2.682451 3.418318 1.520885 0.000000 15 H 3.678778 4.215609 2.111963 1.097572 0.000000 16 H 3.015498 3.665120 2.111963 1.097572 1.796190 17 O 2.405066 3.757156 2.325122 1.386656 2.086474 18 H 3.251142 4.679972 3.196128 1.948753 2.389857 16 17 18 16 H 0.000000 17 O 2.086474 0.000000 18 H 2.389857 0.967459 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822559 1.629122 0.000000 2 1 0 -0.459083 2.135785 0.894587 3 1 0 -0.459083 2.135785 -0.894587 4 1 0 -1.912294 1.615652 0.000000 5 6 0 -0.822559 -0.508849 1.235491 6 1 0 -1.911852 -0.525277 1.207627 7 1 0 -0.419790 -1.519207 1.236000 8 1 0 -0.478582 0.034521 2.116198 9 6 0 -0.822559 -0.508849 -1.235491 10 1 0 -0.478582 0.034521 -2.116198 11 1 0 -0.419790 -1.519207 -1.236000 12 1 0 -1.911852 -0.525277 -1.207627 13 7 0 -0.325038 0.207476 0.000000 14 6 0 1.195688 0.229529 0.000000 15 1 0 1.497581 0.783560 0.898095 16 1 0 1.497581 0.783560 -0.898095 17 8 0 1.599704 -1.096965 0.000000 18 1 0 2.565314 -1.156747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732973 2.7358633 2.7259956 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0256611570 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.44D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.393217391 A.U. after 8 cycles NFock= 8 Conv=0.22D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005052 -0.000004600 0.000000000 2 1 0.000002357 -0.000002861 0.000005725 3 1 0.000002357 -0.000002861 -0.000005725 4 1 -0.000004495 0.000005754 0.000000000 5 6 0.000008723 0.000001972 -0.000017753 6 1 -0.000003958 0.000006867 -0.000000001 7 1 -0.000001196 -0.000005212 -0.000000348 8 1 0.000005002 0.000001042 0.000003821 9 6 0.000008723 0.000001972 0.000017753 10 1 0.000005002 0.000001042 -0.000003821 11 1 -0.000001196 -0.000005212 0.000000348 12 1 -0.000003958 0.000006867 0.000000001 13 7 -0.000018021 0.000010962 0.000000000 14 6 0.000022404 -0.000012919 0.000000000 15 1 -0.000003058 0.000003874 0.000008647 16 1 -0.000003058 0.000003874 -0.000008647 17 8 -0.000017600 0.000002280 0.000000000 18 1 0.000007026 -0.000012842 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022404 RMS 0.000007564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016486 RMS 0.000004790 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= -5.85D-08 DEPred=-5.77D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.01D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00297 0.00766 0.01295 Eigenvalues --- 0.04631 0.05007 0.05078 0.05528 0.05760 Eigenvalues --- 0.05849 0.05875 0.05902 0.05911 0.05930 Eigenvalues --- 0.06029 0.09670 0.13371 0.14357 0.14540 Eigenvalues --- 0.15392 0.15934 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.16630 0.17149 Eigenvalues --- 0.24354 0.28384 0.28519 0.29933 0.34019 Eigenvalues --- 0.35968 0.36916 0.36951 0.37138 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37239 0.37244 Eigenvalues --- 0.37377 0.46493 0.55560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.77050415D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99183 0.00897 -0.00173 0.00093 Iteration 1 RMS(Cart)= 0.00008099 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00001 0.00000 0.00001 0.00001 2.06069 R2 2.06068 0.00001 0.00000 0.00001 0.00001 2.06069 R3 2.05946 0.00001 0.00000 0.00002 0.00002 2.05948 R4 2.84628 -0.00001 0.00000 -0.00002 -0.00002 2.84627 R5 2.05937 0.00001 0.00000 0.00002 0.00002 2.05940 R6 2.05542 0.00001 0.00000 0.00001 0.00001 2.05543 R7 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R8 2.85785 -0.00002 0.00000 -0.00006 -0.00006 2.85779 R9 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R10 2.05542 0.00001 0.00000 0.00001 0.00001 2.05543 R11 2.05937 0.00001 0.00000 0.00002 0.00002 2.05940 R12 2.85785 -0.00002 0.00000 -0.00006 -0.00006 2.85779 R13 2.87406 0.00002 0.00000 0.00009 0.00008 2.87414 R14 2.07411 0.00001 0.00000 0.00000 0.00000 2.07412 R15 2.07411 0.00001 0.00000 0.00000 0.00000 2.07412 R16 2.62040 0.00001 0.00000 0.00002 0.00002 2.62042 R17 1.82823 0.00001 0.00000 0.00003 0.00003 1.82826 A1 1.92413 0.00000 0.00000 0.00001 0.00001 1.92414 A2 1.91669 0.00000 0.00000 0.00001 0.00001 1.91670 A3 1.90546 0.00000 0.00000 -0.00002 -0.00002 1.90544 A4 1.91669 0.00000 0.00000 0.00001 0.00001 1.91670 A5 1.90546 0.00000 0.00000 -0.00002 -0.00002 1.90544 A6 1.89508 0.00000 0.00000 0.00001 0.00001 1.89509 A7 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A8 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92138 A9 1.89135 0.00000 0.00000 0.00002 0.00002 1.89136 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89500 0.00000 0.00000 -0.00001 -0.00001 1.89499 A12 1.89653 0.00000 0.00000 -0.00001 -0.00001 1.89651 A13 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92138 A15 1.89653 0.00000 0.00000 -0.00001 -0.00001 1.89651 A16 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A17 1.89500 0.00000 0.00000 -0.00001 -0.00001 1.89499 A18 1.89135 0.00000 0.00000 0.00002 0.00002 1.89136 A19 1.91602 0.00000 0.00000 -0.00001 -0.00001 1.91601 A20 1.91602 0.00000 0.00000 -0.00001 -0.00001 1.91601 A21 1.89294 0.00000 0.00000 -0.00001 -0.00001 1.89293 A22 1.91222 0.00000 0.00000 0.00001 0.00001 1.91223 A23 1.91327 0.00000 0.00000 0.00001 0.00001 1.91327 A24 1.91327 0.00000 0.00000 0.00001 0.00001 1.91327 A25 1.85704 -0.00001 0.00000 -0.00005 -0.00005 1.85699 A26 1.85704 -0.00001 0.00000 -0.00005 -0.00005 1.85699 A27 1.85194 0.00000 0.00000 -0.00001 -0.00001 1.85193 A28 1.91674 0.00001 0.00000 0.00010 0.00010 1.91684 A29 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A30 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A31 1.92828 0.00000 0.00000 -0.00002 -0.00001 1.92826 D1 1.03778 0.00000 0.00000 0.00000 0.00000 1.03779 D2 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D3 -1.05229 0.00000 0.00000 0.00000 0.00000 -1.05229 D4 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14083 D5 -1.03778 0.00000 0.00000 0.00000 0.00000 -1.03779 D6 1.05229 0.00000 0.00000 0.00000 0.00000 1.05229 D7 -1.05152 0.00000 0.00000 0.00000 0.00000 -1.05152 D8 1.05152 0.00000 0.00000 0.00000 0.00000 1.05152 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.07791 0.00000 0.00001 0.00014 0.00015 1.07806 D11 -1.02742 0.00000 0.00001 0.00015 0.00016 -1.02726 D12 -3.12765 0.00000 0.00002 0.00013 0.00014 -3.12751 D13 -3.10225 0.00000 0.00002 0.00014 0.00016 -3.10209 D14 1.07560 0.00000 0.00001 0.00016 0.00017 1.07577 D15 -1.02463 0.00000 0.00002 0.00013 0.00015 -1.02448 D16 -1.00969 0.00000 0.00002 0.00014 0.00015 -1.00953 D17 -3.11502 0.00000 0.00001 0.00015 0.00016 -3.11486 D18 1.06793 0.00000 0.00002 0.00013 0.00014 1.06808 D19 1.00969 0.00000 -0.00002 -0.00014 -0.00015 1.00953 D20 3.11502 0.00000 -0.00001 -0.00015 -0.00016 3.11486 D21 -1.06793 0.00000 -0.00002 -0.00013 -0.00014 -1.06808 D22 3.10225 0.00000 -0.00002 -0.00014 -0.00016 3.10209 D23 -1.07560 0.00000 -0.00001 -0.00016 -0.00017 -1.07577 D24 1.02463 0.00000 -0.00002 -0.00013 -0.00015 1.02448 D25 -1.07791 0.00000 -0.00001 -0.00014 -0.00015 -1.07806 D26 1.02742 0.00000 -0.00001 -0.00015 -0.00016 1.02726 D27 3.12765 0.00000 -0.00002 -0.00013 -0.00014 3.12751 D28 1.02163 0.00000 0.00000 0.00003 0.00003 1.02166 D29 -1.02163 0.00000 0.00000 -0.00003 -0.00003 -1.02166 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.07016 0.00000 0.00000 0.00005 0.00004 -1.07012 D32 -3.11343 0.00000 0.00000 -0.00002 -0.00002 -3.11345 D33 1.04980 0.00000 0.00000 0.00001 0.00001 1.04981 D34 3.11343 0.00000 0.00000 0.00002 0.00002 3.11345 D35 1.07016 0.00000 0.00000 -0.00005 -0.00004 1.07012 D36 -1.04980 0.00000 0.00000 -0.00001 -0.00001 -1.04981 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.10611 -0.00001 0.00000 -0.00007 -0.00007 -1.10618 D39 1.10611 0.00001 0.00000 0.00007 0.00007 1.10618 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000335 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-4.538114D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894804 1.590395 0.000000 2 1 0 1.518021 1.569836 0.894596 3 1 0 1.518021 1.569836 -0.894596 4 1 0 0.277909 2.488821 0.000000 5 6 0 -0.882462 0.402079 1.235469 6 1 0 -1.501696 1.298406 1.207543 7 1 0 -1.498392 -0.494409 1.236063 8 1 0 -0.239550 0.418309 2.116168 9 6 0 -0.882462 0.402079 -1.235469 10 1 0 -0.239550 0.418309 -2.116168 11 1 0 -1.498392 -0.494409 -1.236063 12 1 0 -1.501696 1.298406 -1.207543 13 7 0 -0.010471 0.386628 0.000000 14 6 0 0.853149 -0.865323 0.000000 15 1 0 1.481469 -0.808309 0.898128 16 1 0 1.481469 -0.808309 -0.898128 17 8 0 -0.025019 -1.938481 0.000000 18 1 0 0.462006 -2.774430 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 H 1.090470 1.789193 0.000000 4 H 1.089829 1.784016 1.784016 0.000000 5 C 2.469241 2.691128 3.415136 2.688370 0.000000 6 H 2.699375 3.048000 3.689357 2.458097 1.089786 7 H 3.406120 3.671030 4.230788 3.685480 1.087686 8 H 2.671837 2.430496 3.671482 3.005487 1.090518 9 C 2.469241 3.415136 2.691128 2.688370 2.470937 10 H 2.671837 3.671482 2.430496 3.005487 3.412780 11 H 3.406120 4.230788 3.671030 3.685480 2.700284 12 H 2.699375 3.689357 3.048000 2.458097 2.674913 13 N 1.506180 2.129923 2.129923 2.121880 1.512280 14 C 2.456071 2.678126 2.678126 3.403113 2.478918 15 H 2.627659 2.378429 2.978384 3.623017 2.677126 16 H 2.627659 2.978384 2.378429 3.623017 3.406676 17 O 3.646785 3.935678 3.935678 4.437653 2.782051 18 H 4.386230 4.559399 4.559399 5.266469 3.663903 6 7 8 9 10 6 H 0.000000 7 H 1.793045 0.000000 8 H 1.786948 1.786707 0.000000 9 C 2.674913 2.700284 3.412780 0.000000 10 H 3.662600 3.695294 4.232337 1.090518 0.000000 11 H 3.030744 2.472127 3.695294 1.087686 1.786707 12 H 2.415085 3.030744 3.662600 1.089786 1.786948 13 N 2.124441 2.125556 2.128767 1.512280 2.128767 14 C 3.418359 2.682382 2.705526 2.478918 2.705526 15 H 3.665140 3.015344 2.439287 3.406676 3.681370 16 H 4.215610 3.678706 3.681370 2.677126 2.439287 17 O 3.757149 2.405000 3.174689 2.782051 3.174689 18 H 4.679986 3.251078 3.894089 3.663903 3.894089 11 12 13 14 15 11 H 0.000000 12 H 1.793045 0.000000 13 N 2.125556 2.124441 0.000000 14 C 2.682382 3.418359 1.520928 0.000000 15 H 3.678706 4.215610 2.111964 1.097575 0.000000 16 H 3.015344 3.665140 2.111964 1.097575 1.796257 17 O 2.405000 3.757149 2.325155 1.386668 2.086487 18 H 3.251078 4.679986 3.196173 1.948764 2.389889 16 17 18 16 H 0.000000 17 O 2.086487 0.000000 18 H 2.389889 0.967473 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822569 1.629106 0.000000 2 1 0 -0.459079 2.135759 0.894596 3 1 0 -0.459079 2.135759 -0.894596 4 1 0 -1.912314 1.615648 0.000000 5 6 0 -0.822569 -0.508830 1.235469 6 1 0 -1.911870 -0.525399 1.207543 7 1 0 -0.419667 -1.519143 1.236063 8 1 0 -0.478715 0.034643 2.116168 9 6 0 -0.822569 -0.508830 -1.235469 10 1 0 -0.478715 0.034643 -2.116168 11 1 0 -0.419667 -1.519143 -1.236063 12 1 0 -1.911870 -0.525399 -1.207543 13 7 0 -0.325051 0.207468 0.000000 14 6 0 1.195717 0.229530 0.000000 15 1 0 1.497556 0.783542 0.898128 16 1 0 1.497556 0.783542 -0.898128 17 8 0 1.599726 -1.096978 0.000000 18 1 0 2.565350 -1.156755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733952 2.7358452 2.7259679 Standard basis: 6-31G(d,p) (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0256741045 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 6.44D-03 NBF= 92 58 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 92 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=96422226. 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) = -289.393217396 A.U. after 6 cycles NFock= 6 Conv=0.93D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001427 -0.000000192 0.000000000 2 1 0.000000673 -0.000000373 0.000000525 3 1 0.000000673 -0.000000373 -0.000000525 4 1 -0.000000616 -0.000000271 0.000000000 5 6 0.000000418 0.000000176 -0.000003611 6 1 0.000000985 0.000000375 0.000000291 7 1 -0.000000425 -0.000000539 0.000000886 8 1 0.000000167 0.000000002 0.000001875 9 6 0.000000418 0.000000176 0.000003611 10 1 0.000000167 0.000000002 -0.000001875 11 1 -0.000000425 -0.000000539 -0.000000886 12 1 0.000000985 0.000000375 -0.000000291 13 7 -0.000004510 0.000005674 0.000000000 14 6 0.000000538 -0.000002216 0.000000000 15 1 0.000000980 0.000000616 0.000001571 16 1 0.000000980 0.000000616 -0.000001571 17 8 -0.000002453 -0.000001663 0.000000000 18 1 0.000000016 -0.000001846 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005674 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003948 RMS 0.000000896 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= -4.57D-09 DEPred=-4.54D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.97D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00307 0.00766 0.01295 Eigenvalues --- 0.04546 0.05007 0.05167 0.05611 0.05771 Eigenvalues --- 0.05849 0.05875 0.05901 0.05902 0.05912 Eigenvalues --- 0.06086 0.09248 0.13371 0.14357 0.14547 Eigenvalues --- 0.15361 0.15932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16174 0.16777 0.17177 Eigenvalues --- 0.24085 0.28175 0.28519 0.29856 0.34161 Eigenvalues --- 0.35450 0.36704 0.36951 0.37010 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37244 0.37344 Eigenvalues --- 0.37588 0.44948 0.55088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.36280439D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.06143 -0.05995 -0.00311 0.00148 0.00015 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R2 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R3 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R4 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R7 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 R8 2.85779 0.00000 0.00000 0.00000 -0.00001 2.85779 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 R10 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85779 0.00000 0.00000 0.00000 -0.00001 2.85779 R13 2.87414 0.00000 0.00001 0.00001 0.00002 2.87416 R14 2.07412 0.00000 0.00000 0.00000 0.00001 2.07412 R15 2.07412 0.00000 0.00000 0.00000 0.00001 2.07412 R16 2.62042 0.00000 0.00000 0.00001 0.00001 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A2 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A3 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A4 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A5 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A6 1.89509 0.00000 0.00000 -0.00001 -0.00001 1.89508 A7 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A8 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92137 A9 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A10 1.92375 0.00000 0.00000 -0.00001 -0.00001 1.92374 A11 1.89499 0.00000 0.00000 0.00001 0.00001 1.89500 A12 1.89651 0.00000 0.00000 0.00001 0.00001 1.89652 A13 1.92375 0.00000 0.00000 -0.00001 -0.00001 1.92374 A14 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92137 A15 1.89651 0.00000 0.00000 0.00001 0.00001 1.89652 A16 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A17 1.89499 0.00000 0.00000 0.00001 0.00001 1.89500 A18 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A21 1.89293 0.00000 0.00000 0.00000 -0.00001 1.89292 A22 1.91223 0.00000 0.00000 0.00000 0.00000 1.91224 A23 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A24 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A25 1.85699 0.00000 0.00000 -0.00001 -0.00001 1.85698 A26 1.85699 0.00000 0.00000 -0.00001 -0.00001 1.85698 A27 1.85193 0.00000 0.00000 0.00000 0.00000 1.85193 A28 1.91684 0.00000 0.00001 0.00000 0.00000 1.91684 A29 1.98530 0.00000 0.00000 0.00001 0.00001 1.98531 A30 1.98530 0.00000 0.00000 0.00001 0.00001 1.98531 A31 1.92826 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.03779 0.00000 0.00000 -0.00001 -0.00001 1.03778 D2 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D3 -1.05229 0.00000 0.00000 0.00000 0.00000 -1.05229 D4 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D5 -1.03779 0.00000 0.00000 0.00001 0.00001 -1.03778 D6 1.05229 0.00000 0.00000 0.00000 0.00000 1.05229 D7 -1.05152 0.00000 0.00000 -0.00001 0.00000 -1.05152 D8 1.05152 0.00000 0.00000 0.00001 0.00000 1.05152 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.07806 0.00000 0.00001 -0.00002 -0.00002 1.07805 D11 -1.02726 0.00000 0.00001 -0.00003 -0.00003 -1.02729 D12 -3.12751 0.00000 0.00000 -0.00003 -0.00002 -3.12753 D13 -3.10209 0.00000 0.00001 -0.00002 -0.00001 -3.10210 D14 1.07577 0.00000 0.00001 -0.00003 -0.00002 1.07575 D15 -1.02448 0.00000 0.00001 -0.00002 -0.00002 -1.02449 D16 -1.00953 0.00000 0.00001 -0.00002 -0.00001 -1.00954 D17 -3.11486 0.00000 0.00001 -0.00003 -0.00002 -3.11488 D18 1.06808 0.00000 0.00000 -0.00002 -0.00002 1.06806 D19 1.00953 0.00000 -0.00001 0.00002 0.00001 1.00954 D20 3.11486 0.00000 -0.00001 0.00003 0.00002 3.11488 D21 -1.06808 0.00000 0.00000 0.00002 0.00002 -1.06806 D22 3.10209 0.00000 -0.00001 0.00002 0.00001 3.10210 D23 -1.07577 0.00000 -0.00001 0.00003 0.00002 -1.07575 D24 1.02448 0.00000 -0.00001 0.00002 0.00002 1.02449 D25 -1.07806 0.00000 -0.00001 0.00002 0.00002 -1.07805 D26 1.02726 0.00000 -0.00001 0.00003 0.00003 1.02729 D27 3.12751 0.00000 0.00000 0.00003 0.00002 3.12753 D28 1.02166 0.00000 0.00000 0.00000 0.00000 1.02166 D29 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02166 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.07012 0.00000 0.00000 0.00000 0.00000 -1.07012 D32 -3.11345 0.00000 0.00000 0.00000 0.00000 -3.11345 D33 1.04981 0.00000 0.00000 0.00000 0.00000 1.04981 D34 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D35 1.07012 0.00000 0.00000 0.00000 0.00000 1.07012 D36 -1.04981 0.00000 0.00000 0.00000 0.00000 -1.04981 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.10618 0.00000 0.00000 0.00000 -0.00001 -1.10618 D39 1.10618 0.00000 0.00000 0.00000 0.00001 1.10618 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.586281D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5062 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5209 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0976 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3867 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.245 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8187 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1738 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8187 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.1738 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.5805 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.8638 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0868 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.3672 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2228 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.5749 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.6622 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2228 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0868 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.6622 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8638 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.5749 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.3672 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.7793 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.7793 -DE/DX = 0.0 ! ! A21 A(1,13,14) 108.4569 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.5628 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.6225 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.6225 -DE/DX = 0.0 ! ! A25 A(13,14,15) 106.3975 -DE/DX = 0.0 ! ! A26 A(13,14,16) 106.3975 -DE/DX = 0.0 ! ! A27 A(13,14,17) 106.1078 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.8269 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.7494 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.7494 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.4813 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 59.4609 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 179.956 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.2915 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -179.956 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) -59.4609 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.2915 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) -60.2476 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) 60.2476 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 61.7685 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -58.8578 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -179.1932 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -177.7366 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 61.6372 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) -58.6982 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -57.842 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) -178.4683 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 61.1964 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 57.842 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 178.4683 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -61.1964 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) 177.7366 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -61.6372 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 58.6982 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -61.7685 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 58.8578 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 179.1932 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 58.5371 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -58.5371 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 180.0 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -61.3134 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -178.3876 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.1495 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) 178.3876 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 61.3134 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -60.1495 -DE/DX = 0.0 ! ! D37 D(13,14,17,18) 180.0 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) -63.3792 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) 63.3792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894804 1.590395 0.000000 2 1 0 1.518021 1.569836 0.894596 3 1 0 1.518021 1.569836 -0.894596 4 1 0 0.277909 2.488821 0.000000 5 6 0 -0.882462 0.402079 1.235469 6 1 0 -1.501696 1.298406 1.207543 7 1 0 -1.498392 -0.494409 1.236063 8 1 0 -0.239550 0.418309 2.116168 9 6 0 -0.882462 0.402079 -1.235469 10 1 0 -0.239550 0.418309 -2.116168 11 1 0 -1.498392 -0.494409 -1.236063 12 1 0 -1.501696 1.298406 -1.207543 13 7 0 -0.010471 0.386628 0.000000 14 6 0 0.853149 -0.865323 0.000000 15 1 0 1.481469 -0.808309 0.898128 16 1 0 1.481469 -0.808309 -0.898128 17 8 0 -0.025019 -1.938481 0.000000 18 1 0 0.462006 -2.774430 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 H 1.090470 1.789193 0.000000 4 H 1.089829 1.784016 1.784016 0.000000 5 C 2.469241 2.691128 3.415136 2.688370 0.000000 6 H 2.699375 3.048000 3.689357 2.458097 1.089786 7 H 3.406120 3.671030 4.230788 3.685480 1.087686 8 H 2.671837 2.430496 3.671482 3.005487 1.090518 9 C 2.469241 3.415136 2.691128 2.688370 2.470937 10 H 2.671837 3.671482 2.430496 3.005487 3.412780 11 H 3.406120 4.230788 3.671030 3.685480 2.700284 12 H 2.699375 3.689357 3.048000 2.458097 2.674913 13 N 1.506180 2.129923 2.129923 2.121880 1.512280 14 C 2.456071 2.678126 2.678126 3.403113 2.478918 15 H 2.627659 2.378429 2.978384 3.623017 2.677126 16 H 2.627659 2.978384 2.378429 3.623017 3.406676 17 O 3.646785 3.935678 3.935678 4.437653 2.782051 18 H 4.386230 4.559399 4.559399 5.266469 3.663903 6 7 8 9 10 6 H 0.000000 7 H 1.793045 0.000000 8 H 1.786948 1.786707 0.000000 9 C 2.674913 2.700284 3.412780 0.000000 10 H 3.662600 3.695294 4.232337 1.090518 0.000000 11 H 3.030744 2.472127 3.695294 1.087686 1.786707 12 H 2.415085 3.030744 3.662600 1.089786 1.786948 13 N 2.124441 2.125556 2.128767 1.512280 2.128767 14 C 3.418359 2.682382 2.705526 2.478918 2.705526 15 H 3.665140 3.015344 2.439287 3.406676 3.681370 16 H 4.215610 3.678706 3.681370 2.677126 2.439287 17 O 3.757149 2.405000 3.174689 2.782051 3.174689 18 H 4.679986 3.251078 3.894089 3.663903 3.894089 11 12 13 14 15 11 H 0.000000 12 H 1.793045 0.000000 13 N 2.125556 2.124441 0.000000 14 C 2.682382 3.418359 1.520928 0.000000 15 H 3.678706 4.215610 2.111964 1.097575 0.000000 16 H 3.015344 3.665140 2.111964 1.097575 1.796257 17 O 2.405000 3.757149 2.325155 1.386668 2.086487 18 H 3.251078 4.679986 3.196173 1.948764 2.389889 16 17 18 16 H 0.000000 17 O 2.086487 0.000000 18 H 2.389889 0.967473 0.000000 Stoichiometry C4H12NO(1+) Framework group CS[SG(C2H2NO),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822569 1.629106 0.000000 2 1 0 -0.459079 2.135759 0.894596 3 1 0 -0.459079 2.135759 -0.894596 4 1 0 -1.912314 1.615648 0.000000 5 6 0 -0.822569 -0.508830 1.235469 6 1 0 -1.911870 -0.525399 1.207543 7 1 0 -0.419667 -1.519143 1.236063 8 1 0 -0.478715 0.034643 2.116168 9 6 0 -0.822569 -0.508830 -1.235469 10 1 0 -0.478715 0.034643 -2.116168 11 1 0 -0.419667 -1.519143 -1.236063 12 1 0 -1.911870 -0.525399 -1.207543 13 7 0 -0.325051 0.207468 0.000000 14 6 0 1.195717 0.229530 0.000000 15 1 0 1.497556 0.783542 0.898128 16 1 0 1.497556 0.783542 -0.898128 17 8 0 1.599726 -1.096978 0.000000 18 1 0 2.565350 -1.156755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733952 2.7358452 2.7259679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.34190 -14.64138 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23887 -1.17384 -0.92216 -0.91706 Alpha occ. eigenvalues -- -0.90692 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63921 -0.60272 -0.58960 -0.58421 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54092 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09180 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04475 -0.02452 -0.01987 -0.01405 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05269 0.06476 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33190 0.37565 0.42040 0.42700 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57984 Alpha virt. eigenvalues -- 0.62192 0.62454 0.63977 0.67185 0.67429 Alpha virt. eigenvalues -- 0.69163 0.70029 0.71263 0.72178 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75322 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84835 0.89321 1.00390 1.04520 1.13613 Alpha virt. eigenvalues -- 1.16081 1.24946 1.28004 1.29341 1.31150 Alpha virt. eigenvalues -- 1.31232 1.41966 1.44996 1.56040 1.62155 Alpha virt. eigenvalues -- 1.62396 1.63680 1.64523 1.65713 1.67055 Alpha virt. eigenvalues -- 1.68234 1.70870 1.76667 1.79019 1.82914 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86855 1.86988 1.88237 Alpha virt. eigenvalues -- 1.91259 1.91983 1.92635 1.92946 1.93539 Alpha virt. eigenvalues -- 1.97071 2.09944 2.11727 2.15816 2.21488 Alpha virt. eigenvalues -- 2.23425 2.23956 2.35181 2.37441 2.40694 Alpha virt. eigenvalues -- 2.43395 2.45106 2.46871 2.46969 2.47490 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63359 2.67346 Alpha virt. eigenvalues -- 2.68967 2.70139 2.71338 2.74380 2.74613 Alpha virt. eigenvalues -- 2.75406 2.83452 2.98220 3.04611 3.05590 Alpha virt. eigenvalues -- 3.07431 3.21438 3.22078 3.23067 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31199 3.32484 3.83874 Alpha virt. eigenvalues -- 4.00486 4.32686 4.33581 4.34327 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919820 0.389002 0.389002 0.392240 -0.042128 -0.003227 2 H 0.389002 0.502769 -0.023730 -0.022781 -0.003441 -0.000392 3 H 0.389002 -0.023730 0.502769 -0.022781 0.004010 0.000021 4 H 0.392240 -0.022781 -0.022781 0.493762 -0.003015 0.003154 5 C -0.042128 -0.003441 0.004010 -0.003015 4.939488 0.390354 6 H -0.003227 -0.000392 0.000021 0.003154 0.390354 0.505811 7 H 0.003522 0.000012 -0.000179 0.000018 0.390760 -0.021763 8 H -0.002981 0.003297 0.000014 -0.000422 0.387622 -0.024497 9 C -0.042128 0.004010 -0.003441 -0.003015 -0.046384 -0.003537 10 H -0.002981 0.000014 0.003297 -0.000422 0.003830 0.000046 11 H 0.003522 -0.000179 0.000012 0.000018 -0.002389 -0.000407 12 H -0.003227 0.000021 -0.000392 0.003154 -0.003537 0.003266 13 N 0.240334 -0.028898 -0.028898 -0.028203 0.228408 -0.029383 14 C -0.041648 -0.003427 -0.003427 0.003578 -0.038960 0.003904 15 H -0.001168 0.004546 -0.000774 -0.000104 -0.007940 -0.000082 16 H -0.001168 -0.000774 0.004546 -0.000104 0.005102 -0.000136 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002418 0.000195 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003522 -0.002981 -0.042128 -0.002981 0.003522 -0.003227 2 H 0.000012 0.003297 0.004010 0.000014 -0.000179 0.000021 3 H -0.000179 0.000014 -0.003441 0.003297 0.000012 -0.000392 4 H 0.000018 -0.000422 -0.003015 -0.000422 0.000018 0.003154 5 C 0.390760 0.387622 -0.046384 0.003830 -0.002389 -0.003537 6 H -0.021763 -0.024497 -0.003537 0.000046 -0.000407 0.003266 7 H 0.467674 -0.021473 -0.002389 0.000030 0.002611 -0.000407 8 H -0.021473 0.510642 0.003830 -0.000202 0.000030 0.000046 9 C -0.002389 0.003830 4.939488 0.387622 0.390760 0.390354 10 H 0.000030 -0.000202 0.387622 0.510642 -0.021473 -0.024497 11 H 0.002611 0.000030 0.390760 -0.021473 0.467674 -0.021763 12 H -0.000407 0.000046 0.390354 -0.024497 -0.021763 0.505811 13 N -0.027521 -0.029483 0.228408 -0.029483 -0.027521 -0.029383 14 C -0.005759 -0.002214 -0.038960 -0.002214 -0.005759 0.003904 15 H -0.000192 0.004100 0.005102 -0.000080 0.000275 -0.000136 16 H 0.000275 -0.000080 -0.007940 0.004100 -0.000192 -0.000082 17 O 0.010295 -0.000690 -0.002418 -0.000690 0.010295 0.000195 18 H -0.000243 -0.000026 0.000177 -0.000026 -0.000243 0.000000 13 14 15 16 17 18 1 C 0.240334 -0.041648 -0.001168 -0.001168 0.002134 -0.000130 2 H -0.028898 -0.003427 0.004546 -0.000774 0.000007 -0.000003 3 H -0.028898 -0.003427 -0.000774 0.004546 0.000007 -0.000003 4 H -0.028203 0.003578 -0.000104 -0.000104 -0.000078 0.000004 5 C 0.228408 -0.038960 -0.007940 0.005102 -0.002418 0.000177 6 H -0.029383 0.003904 -0.000082 -0.000136 0.000195 0.000000 7 H -0.027521 -0.005759 -0.000192 0.000275 0.010295 -0.000243 8 H -0.029483 -0.002214 0.004100 -0.000080 -0.000690 -0.000026 9 C 0.228408 -0.038960 0.005102 -0.007940 -0.002418 0.000177 10 H -0.029483 -0.002214 -0.000080 0.004100 -0.000690 -0.000026 11 H -0.027521 -0.005759 0.000275 -0.000192 0.010295 -0.000243 12 H -0.029383 0.003904 -0.000136 -0.000082 0.000195 0.000000 13 N 6.878207 0.221584 -0.036485 -0.036485 -0.060065 0.004694 14 C 0.221584 4.703108 0.385493 0.385493 0.251838 -0.019185 15 H -0.036485 0.385493 0.577861 -0.046734 -0.035975 -0.002098 16 H -0.036485 0.385493 -0.046734 0.577861 -0.035975 -0.002098 17 O -0.060065 0.251838 -0.035975 -0.035975 8.082744 0.299671 18 H 0.004694 -0.019185 -0.002098 -0.002098 0.299671 0.356672 Mulliken charges: 1 1 C -0.198791 2 H 0.179946 3 H 0.179946 4 H 0.184998 5 C -0.199539 6 H 0.176672 7 H 0.204731 8 H 0.172485 9 C -0.199539 10 H 0.172485 11 H 0.204731 12 H 0.176672 13 N -0.409826 14 C 0.202652 15 H 0.154391 16 H 0.154391 17 O -0.519070 18 H 0.362662 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346100 5 C 0.354350 9 C 0.354350 13 N -0.409826 14 C 0.511435 17 O -0.156408 Electronic spatial extent (au): = 601.2078 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0483 Y= 1.5778 Z= 0.0000 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2230 YY= -31.5187 ZZ= -31.3129 XY= -1.4009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4619 YY= -2.8338 ZZ= -2.6280 XY= -1.4009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.5560 YYY= 2.2083 ZZZ= 0.0000 XYY= 0.3308 XXY= -7.6277 XXZ= 0.0000 XZZ= -1.1023 YZZ= -0.6717 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.5473 YYYY= -221.8281 ZZZZ= -177.3337 XXXY= 4.4834 XXXZ= 0.0000 YYYX= 26.5424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.5107 XXZZ= -79.9630 YYZZ= -66.7938 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9246 N-N= 2.860256741045D+02 E-N=-1.234264135529D+03 KE= 2.866392695245D+02 Symmetry A' KE= 2.357113840315D+02 Symmetry A" KE= 5.092788549300D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MO M12|24-Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||[N(CH3)3(CH2OH)]+ optimisation||1,1| C,0.8948039787,1.5903954167,0.|H,1.5180213732,1.5698363447,0.894596330 4|H,1.5180213732,1.5698363447,-0.8945963304|H,0.2779094276,2.488820577 ,0.|C,-0.8824616727,0.4020788747,1.2354687292|H,-1.5016957428,1.298405 8584,1.2075426096|H,-1.4983919811,-0.49440932,1.2360633145|H,-0.239550 3094,0.4183090335,2.1161683625|C,-0.8824616727,0.4020788747,-1.2354687 292|H,-0.2395503094,0.4183090335,-2.1161683625|H,-1.4983919811,-0.4944 0932,-1.2360633145|H,-1.5016957428,1.2984058584,-1.2075426096|N,-0.010 4707905,0.3866284135,0.|C,0.8531492741,-0.8653228119,0.|H,1.4814685362 ,-0.8083090168,0.8981284841|H,1.4814685362,-0.8083090168,-0.8981284841 |O,-0.0250187397,-1.9384806498,0.|H,0.4620061021,-2.7744296942,0.||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-289.3932174|RMSD=9.253e-010|RMSF= 1.492e-006|Dipole=0.5266059,0.3292349,0.|Quadrupole=-1.1639335,3.11780 81,-1.9538747,-2.4518097,0.,0.|PG=CS [SG(C2H2N1O1),X(C2H10)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 4 minutes 8.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 24 10:26:54 2014.