Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH 3)3(CH2OH)]+ opt attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)3]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.06583 0.10196 1.35841 H -3.81483 0.8721 1.05452 H -2.93662 -0.62067 0.51724 H -3.4667 -0.45168 2.2414 C -0.71379 -0.28486 2.07767 C -1.91976 1.76467 2.81441 H 0.26618 0.2008 2.3019 H -0.56852 -1.01057 1.24178 H -2.28652 1.26168 3.74147 H -0.94789 2.26384 3.0441 H -2.66069 2.54614 2.5198 C -1.25247 1.48416 0.48054 H -0.26147 1.08474 0.15473 H -1.97139 1.36713 -0.36653 H -1.1366 2.57507 0.69164 N -1.74391 0.75758 1.69764 O -1.13596 -1.00829 3.23669 H -1.22987 -1.93819 3.01744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,16) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1165 estimate D2E/DX2 ! ! R7 R(5,16) 1.514 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(6,9) 1.1167 estimate D2E/DX2 ! ! R10 R(6,10) 1.1164 estimate D2E/DX2 ! ! R11 R(6,11) 1.1165 estimate D2E/DX2 ! ! R12 R(6,16) 1.514 estimate D2E/DX2 ! ! R13 R(12,13) 1.117 estimate D2E/DX2 ! ! R14 R(12,14) 1.1172 estimate D2E/DX2 ! ! R15 R(12,15) 1.1172 estimate D2E/DX2 ! ! R16 R(12,16) 1.5003 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,16) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,16) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.5976 estimate D2E/DX2 ! ! A8 A(7,5,16) 110.3714 estimate D2E/DX2 ! ! A9 A(7,5,17) 108.4467 estimate D2E/DX2 ! ! A10 A(8,5,16) 110.3742 estimate D2E/DX2 ! ! A11 A(8,5,17) 108.4451 estimate D2E/DX2 ! ! A12 A(16,5,17) 110.5421 estimate D2E/DX2 ! ! A13 A(9,6,10) 108.4512 estimate D2E/DX2 ! ! A14 A(9,6,11) 108.4449 estimate D2E/DX2 ! ! A15 A(9,6,16) 110.5421 estimate D2E/DX2 ! ! A16 A(10,6,11) 108.6049 estimate D2E/DX2 ! ! A17 A(10,6,16) 110.3677 estimate D2E/DX2 ! ! A18 A(11,6,16) 110.3667 estimate D2E/DX2 ! ! A19 A(13,12,14) 108.1971 estimate D2E/DX2 ! ! A20 A(13,12,15) 108.1957 estimate D2E/DX2 ! ! A21 A(13,12,16) 110.7359 estimate D2E/DX2 ! ! A22 A(14,12,15) 108.1987 estimate D2E/DX2 ! ! A23 A(14,12,16) 110.7071 estimate D2E/DX2 ! ! A24 A(15,12,16) 110.7081 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,16,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,16,12) 108.2972 estimate D2E/DX2 ! ! A28 A(5,16,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,16,12) 108.3134 estimate D2E/DX2 ! ! A30 A(6,16,12) 108.3183 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.0478 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,16,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.0077 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 179.9804 estimate D2E/DX2 ! ! D10 D(7,5,16,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,16,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,16,12) 60.0252 estimate D2E/DX2 ! ! D13 D(8,5,16,1) 58.5172 estimate D2E/DX2 ! ! D14 D(8,5,16,6) -178.5891 estimate D2E/DX2 ! ! D15 D(8,5,16,12) -60.0281 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -61.456 estimate D2E/DX2 ! ! D17 D(17,5,16,6) 61.4376 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 179.9987 estimate D2E/DX2 ! ! D19 D(7,5,17,18) -120.0274 estimate D2E/DX2 ! ! D20 D(8,5,17,18) -2.2749 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 118.85 estimate D2E/DX2 ! ! D22 D(9,6,16,1) 61.4235 estimate D2E/DX2 ! ! D23 D(9,6,16,5) -61.4791 estimate D2E/DX2 ! ! D24 D(9,6,16,12) 179.9628 estimate D2E/DX2 ! ! D25 D(10,6,16,1) -178.5999 estimate D2E/DX2 ! ! D26 D(10,6,16,5) 58.4975 estimate D2E/DX2 ! ! D27 D(10,6,16,12) -60.0606 estimate D2E/DX2 ! ! D28 D(11,6,16,1) -58.5446 estimate D2E/DX2 ! ! D29 D(11,6,16,5) 178.5528 estimate D2E/DX2 ! ! D30 D(11,6,16,12) 59.9947 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -119.9453 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 0.0627 estimate D2E/DX2 ! ! D33 D(13,12,16,6) 120.0624 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 0.0605 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 120.0685 estimate D2E/DX2 ! ! D36 D(14,12,16,6) -119.9318 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 120.05 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -119.942 estimate D2E/DX2 ! ! D39 D(15,12,16,6) 0.0578 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 -3.065835 0.101962 1.358406 2 1 0 -3.814833 0.872099 1.054517 3 1 0 -2.936624 -0.620667 0.517241 4 1 0 -3.466705 -0.451679 2.241401 5 6 0 -0.713786 -0.284861 2.077672 6 6 0 -1.919760 1.764671 2.814407 7 1 0 0.266177 0.200805 2.301896 8 1 0 -0.568519 -1.010572 1.241784 9 1 0 -2.286518 1.261680 3.741474 10 1 0 -0.947891 2.263841 3.044097 11 1 0 -2.660694 2.546143 2.519796 12 6 0 -1.252473 1.484162 0.480544 13 1 0 -0.261475 1.084736 0.154727 14 1 0 -1.971393 1.367128 -0.366530 15 1 0 -1.136596 2.575073 0.691637 16 7 0 -1.743910 0.757583 1.697640 17 8 0 -1.135958 -1.008291 3.236689 18 1 0 -1.229869 -1.938189 3.017441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.736406 3.757402 2.506973 3.116260 1.116452 9 H 2.762479 3.115647 3.789663 2.564890 2.762881 10 H 3.464240 3.756957 4.319774 3.789828 2.735812 11 H 2.736235 2.506292 3.757000 3.116744 3.464176 12 C 2.443235 2.696248 2.695925 3.427962 2.443450 13 H 3.206107 3.671674 3.193155 4.121684 2.403768 14 H 2.402884 2.379642 2.379926 3.513591 3.206988 15 H 3.206683 3.194488 3.671956 4.122184 3.206101 16 N 1.514068 2.171507 2.171515 2.173939 1.514025 17 O 2.912908 3.933715 3.284517 2.594763 1.430000 18 H 3.207084 4.293347 3.301497 2.795601 1.970533 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 3.464241 1.813281 0.000000 9 H 1.116676 3.116744 3.789867 0.000000 10 H 1.116448 2.506180 3.756864 1.811790 0.000000 11 H 1.116457 3.756949 4.319807 1.811725 1.813362 12 C 2.443537 2.696410 2.696474 3.428179 2.696753 13 H 3.207198 2.381194 2.380396 4.122725 3.195295 14 H 3.206099 3.672537 3.195025 4.121422 3.672060 15 H 2.403383 3.193408 3.671814 3.514090 2.380450 16 N 1.514041 2.171538 2.171570 2.173890 2.171499 17 O 2.912385 2.074062 2.074039 2.594487 3.283186 18 H 3.772049 2.706557 2.109695 3.446722 4.211565 11 12 13 14 15 11 H 0.000000 12 C 2.696191 0.000000 13 H 3.672263 1.117038 0.000000 14 H 3.193132 1.117174 1.809772 0.000000 15 H 2.380311 1.117173 1.809755 1.809899 0.000000 16 N 2.171493 1.500250 2.164537 2.164276 2.164288 17 O 3.933542 3.717826 3.826744 4.395879 4.395200 18 H 4.733302 4.260146 4.274458 4.788135 5.078149 16 17 18 16 N 0.000000 17 O 2.420039 0.000000 18 H 3.045209 0.960000 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5001109 2.6419424 2.6197681 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.2046300589 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.86D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.378330990 A.U. after 13 cycles NFock= 13 Conv=0.92D-09 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33782 -14.64852 -10.47415 -10.41820 -10.41775 Alpha occ. eigenvalues -- -10.41373 -1.22556 -1.17498 -0.91751 -0.91512 Alpha occ. eigenvalues -- -0.90403 -0.79970 -0.71860 -0.70501 -0.69452 Alpha occ. eigenvalues -- -0.66372 -0.63050 -0.60273 -0.58962 -0.57726 Alpha occ. eigenvalues -- -0.57056 -0.56567 -0.55945 -0.52311 -0.47381 Alpha virt. eigenvalues -- -0.11902 -0.09794 -0.07153 -0.06742 -0.06377 Alpha virt. eigenvalues -- -0.05669 -0.05115 -0.04364 -0.03282 -0.02673 Alpha virt. eigenvalues -- -0.01428 0.00305 0.00919 0.02460 0.04112 Alpha virt. eigenvalues -- 0.05102 0.05556 0.28503 0.29774 0.30492 Alpha virt. eigenvalues -- 0.36091 0.36822 0.37554 0.41440 0.42343 Alpha virt. eigenvalues -- 0.46769 0.48583 0.52623 0.54344 0.59929 Alpha virt. eigenvalues -- 0.61205 0.61284 0.62774 0.65188 0.66511 Alpha virt. eigenvalues -- 0.66564 0.69517 0.70986 0.71395 0.72480 Alpha virt. eigenvalues -- 0.73824 0.74393 0.76020 0.76188 0.76978 Alpha virt. eigenvalues -- 0.84128 0.88620 0.97638 0.99463 1.05694 Alpha virt. eigenvalues -- 1.13592 1.15984 1.21215 1.28615 1.33633 Alpha virt. eigenvalues -- 1.37127 1.41025 1.44925 1.52427 1.53567 Alpha virt. eigenvalues -- 1.61041 1.61288 1.61830 1.62914 1.67124 Alpha virt. eigenvalues -- 1.69230 1.70302 1.70935 1.79852 1.81606 Alpha virt. eigenvalues -- 1.83064 1.83806 1.85445 1.87219 1.87921 Alpha virt. eigenvalues -- 1.88060 1.88851 1.90261 1.92550 1.94706 Alpha virt. eigenvalues -- 2.03552 2.11755 2.12329 2.15881 2.19782 Alpha virt. eigenvalues -- 2.22542 2.24312 2.28529 2.32753 2.37006 Alpha virt. eigenvalues -- 2.37904 2.39081 2.43550 2.44006 2.48909 Alpha virt. eigenvalues -- 2.51150 2.52016 2.53327 2.60034 2.60588 Alpha virt. eigenvalues -- 2.64684 2.65245 2.66661 2.69401 2.70489 Alpha virt. eigenvalues -- 2.72705 2.78857 2.91106 2.96564 2.97530 Alpha virt. eigenvalues -- 3.04151 3.17089 3.18148 3.18435 3.20071 Alpha virt. eigenvalues -- 3.20327 3.24556 3.25790 3.30491 3.75951 Alpha virt. eigenvalues -- 4.02283 4.28629 4.32050 4.32450 4.32557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963304 0.386285 0.383446 0.381679 -0.032517 -0.043719 2 H 0.386285 0.498954 -0.024119 -0.021890 0.003469 -0.002609 3 H 0.383446 -0.024119 0.514835 -0.023557 -0.001842 0.003370 4 H 0.381679 -0.021890 -0.023557 0.489381 -0.002977 -0.002355 5 C -0.032517 0.003469 -0.001842 -0.002977 4.765323 -0.040007 6 C -0.043719 -0.002609 0.003370 -0.002355 -0.040007 4.957991 7 H 0.004152 -0.000107 -0.000030 0.000182 0.396408 -0.004641 8 H -0.005406 -0.000007 0.003499 0.000016 0.384764 0.004003 9 H -0.002276 -0.000206 0.000013 0.002378 -0.004273 0.384037 10 H 0.003337 0.000020 -0.000157 0.000021 -0.001444 0.384354 11 H -0.002769 0.002860 0.000028 -0.000287 0.003204 0.386126 12 C -0.039773 -0.003693 -0.003662 0.004089 -0.031746 -0.042729 13 H 0.002028 0.000061 0.000347 -0.000160 0.001220 0.001862 14 H -0.002598 0.000376 0.000363 0.000432 0.000868 0.001661 15 H 0.001474 0.000307 0.000051 -0.000176 0.000674 -0.001855 16 N 0.226213 -0.026638 -0.028067 -0.029740 0.180874 0.237296 17 O 0.000626 0.000204 -0.000488 0.009727 0.248805 -0.002125 18 H 0.001083 -0.000007 -0.000083 -0.000121 -0.023295 -0.000063 7 8 9 10 11 12 1 C 0.004152 -0.005406 -0.002276 0.003337 -0.002769 -0.039773 2 H -0.000107 -0.000007 -0.000206 0.000020 0.002860 -0.003693 3 H -0.000030 0.003499 0.000013 -0.000157 0.000028 -0.003662 4 H 0.000182 0.000016 0.002378 0.000021 -0.000287 0.004089 5 C 0.396408 0.384764 -0.004273 -0.001444 0.003204 -0.031746 6 C -0.004641 0.004003 0.384037 0.384354 0.386126 -0.042729 7 H 0.528487 -0.034282 0.000024 0.003360 -0.000014 -0.000020 8 H -0.034282 0.551569 0.000145 -0.000023 -0.000124 -0.001494 9 H 0.000024 0.000145 0.476157 -0.021580 -0.022935 0.003860 10 H 0.003360 -0.000023 -0.021580 0.505071 -0.024702 -0.003323 11 H -0.000014 -0.000124 -0.022935 -0.024702 0.506027 -0.004207 12 C -0.000020 -0.001494 0.003860 -0.003323 -0.004207 4.971275 13 H 0.001463 0.000794 -0.000160 0.000347 0.000055 0.384069 14 H -0.000050 0.000202 -0.000167 0.000043 0.000350 0.388271 15 H -0.000060 0.000031 0.000435 0.000308 0.000493 0.388155 16 N -0.045945 -0.031570 -0.027090 -0.027967 -0.026713 0.206310 17 O -0.037240 -0.026540 0.007279 -0.000321 0.000052 0.002181 18 H 0.004612 -0.011346 -0.000142 0.000004 -0.000002 -0.000121 13 14 15 16 17 18 1 C 0.002028 -0.002598 0.001474 0.226213 0.000626 0.001083 2 H 0.000061 0.000376 0.000307 -0.026638 0.000204 -0.000007 3 H 0.000347 0.000363 0.000051 -0.028067 -0.000488 -0.000083 4 H -0.000160 0.000432 -0.000176 -0.029740 0.009727 -0.000121 5 C 0.001220 0.000868 0.000674 0.180874 0.248805 -0.023295 6 C 0.001862 0.001661 -0.001855 0.237296 -0.002125 -0.000063 7 H 0.001463 -0.000050 -0.000060 -0.045945 -0.037240 0.004612 8 H 0.000794 0.000202 0.000031 -0.031570 -0.026540 -0.011346 9 H -0.000160 -0.000167 0.000435 -0.027090 0.007279 -0.000142 10 H 0.000347 0.000043 0.000308 -0.027967 -0.000321 0.000004 11 H 0.000055 0.000350 0.000493 -0.026713 0.000052 -0.000002 12 C 0.384069 0.388271 0.388155 0.206310 0.002181 -0.000121 13 H 0.501186 -0.021544 -0.021354 -0.033376 0.000217 -0.000016 14 H -0.021544 0.493780 -0.021624 -0.029221 -0.000061 0.000008 15 H -0.021354 -0.021624 0.491565 -0.029108 -0.000063 0.000001 16 N -0.033376 -0.029221 -0.029108 6.909290 -0.057147 0.001883 17 O 0.000217 -0.000061 -0.000063 -0.057147 8.068232 0.297147 18 H -0.000016 0.000008 0.000001 0.001883 0.297147 0.378525 Mulliken charges: 1 1 C -0.224568 2 H 0.186739 3 H 0.176054 4 H 0.193356 5 C 0.152492 6 C -0.220599 7 H 0.183701 8 H 0.165770 9 H 0.204500 10 H 0.182651 11 H 0.182560 12 C -0.217442 13 H 0.182962 14 H 0.188912 15 H 0.190748 16 N -0.369286 17 O -0.510483 18 H 0.351934 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331581 5 C 0.501963 6 C 0.349112 12 C 0.345180 16 N -0.369286 17 O -0.158550 Electronic spatial extent (au): = 1812.2129 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2049 Y= 2.5394 Z= 6.9901 Tot= 11.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4302 YY= -22.9907 ZZ= -24.0598 XY= -4.9938 XZ= -12.6055 YZ= 3.8014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7301 YY= -1.8304 ZZ= -2.8996 XY= -4.9938 XZ= -12.6055 YZ= 3.8014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 126.0436 YYY= -51.3619 ZZZ= -188.1121 XYY= 39.8204 XXY= -6.6322 XXZ= -37.9511 XZZ= 34.4393 YZZ= -6.2892 YYZ= -39.5235 XYZ= -8.2942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.1044 YYYY= -278.9976 ZZZZ= -1027.7568 XXXY= 76.2503 XXXZ= 248.0138 YYYX= 93.6807 YYYZ= -73.3404 ZZZX= 272.1770 ZZZY= -25.3825 XXYY= -154.2986 XXZZ= -241.5556 YYZZ= -150.4116 XXYZ= -1.9831 YYXZ= 64.0583 ZZXY= 12.7861 N-N= 2.822046300589D+02 E-N=-1.226314306937D+03 KE= 2.862182227724D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021729320 -0.013176063 0.003162477 2 1 0.014373440 -0.008070703 0.005022181 3 1 0.002494072 0.011611314 0.011347028 4 1 0.009889869 0.009670803 -0.010763475 5 6 0.014685006 -0.040177832 0.022978050 6 6 -0.005850515 0.010014688 0.024269731 7 1 -0.016528374 0.002182419 -0.004663653 8 1 -0.004691167 0.017182141 0.003105775 9 1 0.006339915 0.003200448 -0.015788798 10 1 -0.011938523 -0.009774724 -0.006539806 11 1 0.010371594 -0.013706300 -0.000313605 12 6 0.012925408 0.017068673 -0.029202574 13 1 -0.014123431 0.005043676 0.005705374 14 1 0.010900911 0.000662168 0.014177139 15 1 -0.001774381 -0.017710404 -0.002022044 16 7 -0.007829682 0.005361830 -0.002694050 17 8 0.004403422 0.026427465 -0.016135494 18 1 -0.001918244 -0.005809598 -0.001644258 ------------------------------------------------------------------- Cartesian Forces: Max 0.040177832 RMS 0.013221224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025573874 RMS 0.007483879 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 0.00366 0.01295 Eigenvalues --- 0.04327 0.04962 0.04989 0.04991 0.05532 Eigenvalues --- 0.05532 0.05544 0.05544 0.05573 0.05576 Eigenvalues --- 0.05648 0.11485 0.13807 0.14390 0.14394 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22041 0.30945 0.30948 0.30949 0.31852 Eigenvalues --- 0.31852 0.31866 0.31903 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31927 Eigenvalues --- 0.32351 0.40989 0.55473 RFO step: Lambda=-1.87994838D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05866987 RMS(Int)= 0.00157321 Iteration 2 RMS(Cart)= 0.00137015 RMS(Int)= 0.00084617 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00084617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01658 0.00000 -0.04904 -0.04904 2.06075 R2 2.10977 -0.01578 0.00000 -0.04666 -0.04666 2.06311 R3 2.11015 -0.01686 0.00000 -0.04989 -0.04989 2.06026 R4 2.86117 -0.00637 0.00000 -0.01941 -0.01941 2.84177 R5 2.10980 -0.01449 0.00000 -0.04288 -0.04288 2.06692 R6 2.10979 -0.01410 0.00000 -0.04172 -0.04172 2.06807 R7 2.86109 -0.00171 0.00000 -0.00520 -0.00520 2.85589 R8 2.70231 -0.02557 0.00000 -0.05966 -0.05966 2.64265 R9 2.11021 -0.01663 0.00000 -0.04923 -0.04923 2.06098 R10 2.10978 -0.01611 0.00000 -0.04765 -0.04765 2.06213 R11 2.10980 -0.01639 0.00000 -0.04849 -0.04849 2.06130 R12 2.86112 -0.00550 0.00000 -0.01676 -0.01676 2.84436 R13 2.11090 -0.01600 0.00000 -0.04740 -0.04740 2.06349 R14 2.11115 -0.01783 0.00000 -0.05287 -0.05287 2.05828 R15 2.11115 -0.01786 0.00000 -0.05295 -0.05295 2.05820 R16 2.83506 0.01425 0.00000 0.04163 0.04163 2.87669 R17 1.81414 0.00619 0.00000 0.01079 0.01079 1.82493 A1 1.89552 0.00467 0.00000 0.02492 0.02450 1.92002 A2 1.89274 0.00507 0.00000 0.02836 0.02796 1.92070 A3 1.92626 -0.00489 0.00000 -0.02794 -0.02833 1.89792 A4 1.89274 0.00507 0.00000 0.02955 0.02922 1.92197 A5 1.92627 -0.00454 0.00000 -0.02539 -0.02575 1.90052 A6 1.92939 -0.00489 0.00000 -0.02673 -0.02708 1.90231 A7 1.89538 0.00409 0.00000 0.03007 0.02550 1.92088 A8 1.92634 -0.00619 0.00000 -0.06435 -0.06528 1.86106 A9 1.89275 0.00696 0.00000 0.03437 0.03118 1.92393 A10 1.92639 -0.00670 0.00000 -0.04933 -0.04912 1.87727 A11 1.89272 0.01219 0.00000 0.09525 0.09412 1.98684 A12 1.92932 -0.00957 0.00000 -0.04066 -0.04061 1.88871 A13 1.89283 0.00463 0.00000 0.02447 0.02405 1.91688 A14 1.89272 0.00553 0.00000 0.03281 0.03246 1.92518 A15 1.92932 -0.00470 0.00000 -0.02607 -0.02645 1.90288 A16 1.89551 0.00514 0.00000 0.02829 0.02784 1.92335 A17 1.92628 -0.00469 0.00000 -0.02723 -0.02766 1.89862 A18 1.92626 -0.00539 0.00000 -0.02940 -0.02978 1.89648 A19 1.88840 0.00129 0.00000 0.00647 0.00643 1.89483 A20 1.88837 0.00113 0.00000 0.00504 0.00500 1.89337 A21 1.93271 -0.00133 0.00000 -0.00849 -0.00853 1.92418 A22 1.88842 0.00170 0.00000 0.01154 0.01154 1.89996 A23 1.93220 -0.00138 0.00000 -0.00705 -0.00708 1.92513 A24 1.93222 -0.00124 0.00000 -0.00651 -0.00654 1.92568 A25 1.93065 -0.00044 0.00000 -0.02087 -0.02223 1.90843 A26 1.93038 -0.00270 0.00000 -0.02747 -0.02939 1.90100 A27 1.89014 0.00271 0.00000 0.03965 0.03998 1.93013 A28 1.93036 -0.00199 0.00000 -0.03426 -0.03528 1.89508 A29 1.89043 -0.00065 0.00000 0.00745 0.00812 1.89855 A30 1.89051 0.00330 0.00000 0.03932 0.03973 1.93024 A31 1.91114 0.00021 0.00000 0.00115 0.00115 1.91229 D1 -3.11721 -0.00178 0.00000 -0.03584 -0.03566 3.13032 D2 1.02109 0.00292 0.00000 0.04116 0.04084 1.06193 D3 -1.04803 -0.00117 0.00000 -0.01479 -0.01467 -1.06270 D4 -1.02184 -0.00202 0.00000 -0.03912 -0.03891 -1.06075 D5 3.11646 0.00268 0.00000 0.03788 0.03759 -3.12914 D6 1.04733 -0.00141 0.00000 -0.01808 -0.01792 1.02941 D7 1.07207 -0.00178 0.00000 -0.03592 -0.03575 1.03632 D8 -1.07281 0.00292 0.00000 0.04108 0.04075 -1.03206 D9 3.14125 -0.00117 0.00000 -0.01487 -0.01476 3.12649 D10 3.11664 0.00188 0.00000 0.02758 0.02744 -3.13910 D11 -1.02164 -0.00324 0.00000 -0.04547 -0.04539 -1.06703 D12 1.04764 -0.00077 0.00000 -0.01304 -0.01304 1.03460 D13 1.02132 0.00508 0.00000 0.06332 0.06271 1.08403 D14 -3.11697 -0.00004 0.00000 -0.00973 -0.01012 -3.12709 D15 -1.04769 0.00243 0.00000 0.02270 0.02223 -1.02546 D16 -1.07261 0.00038 0.00000 0.00262 0.00301 -1.06961 D17 1.07229 -0.00473 0.00000 -0.07044 -0.06983 1.00246 D18 3.14157 -0.00227 0.00000 -0.03800 -0.03748 3.10409 D19 -2.09487 -0.00894 0.00000 -0.08734 -0.09005 -2.18492 D20 -0.03971 0.00651 0.00000 0.02004 0.02296 -0.01674 D21 2.07432 0.00014 0.00000 -0.00493 -0.00515 2.06918 D22 1.07204 -0.00214 0.00000 -0.03182 -0.03138 1.04066 D23 -1.07301 0.00166 0.00000 0.03738 0.03693 -1.03609 D24 3.14094 0.00159 0.00000 0.02433 0.02428 -3.11796 D25 -3.11716 -0.00243 0.00000 -0.03572 -0.03526 3.13077 D26 1.02097 0.00137 0.00000 0.03349 0.03305 1.05402 D27 -1.04825 0.00130 0.00000 0.02044 0.02041 -1.02785 D28 -1.02180 -0.00252 0.00000 -0.03693 -0.03644 -1.05824 D29 3.11633 0.00128 0.00000 0.03227 0.03187 -3.13498 D30 1.04710 0.00121 0.00000 0.01922 0.01923 1.06633 D31 -2.09344 -0.00023 0.00000 0.00098 0.00137 -2.09207 D32 0.00109 0.00043 0.00000 0.00295 0.00293 0.00402 D33 2.09548 -0.00044 0.00000 -0.01133 -0.01169 2.08379 D34 0.00106 -0.00039 0.00000 -0.00110 -0.00070 0.00036 D35 2.09559 0.00027 0.00000 0.00087 0.00086 2.09645 D36 -2.09320 -0.00059 0.00000 -0.01340 -0.01376 -2.10696 D37 2.09527 0.00003 0.00000 0.00449 0.00487 2.10014 D38 -2.09338 0.00069 0.00000 0.00646 0.00643 -2.08695 D39 0.00101 -0.00017 0.00000 -0.00781 -0.00818 -0.00718 Item Value Threshold Converged? Maximum Force 0.025574 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.193638 0.001800 NO RMS Displacement 0.058796 0.001200 NO Predicted change in Energy=-1.039342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055547 0.093126 1.382354 2 1 0 -3.783570 0.856914 1.107035 3 1 0 -2.919409 -0.608081 0.556707 4 1 0 -3.389864 -0.437745 2.274004 5 6 0 -0.725135 -0.283705 2.073854 6 6 0 -1.923805 1.715899 2.824747 7 1 0 0.208356 0.248493 2.278027 8 1 0 -0.594004 -0.958408 1.222246 9 1 0 -2.267145 1.159211 3.697488 10 1 0 -0.966161 2.191655 3.042383 11 1 0 -2.661743 2.467301 2.540711 12 6 0 -1.229087 1.497962 0.444690 13 1 0 -0.259610 1.097728 0.140898 14 1 0 -1.927268 1.381255 -0.383122 15 1 0 -1.112402 2.559248 0.659894 16 7 0 -1.740812 0.761887 1.675003 17 8 0 -1.183295 -0.918577 3.232577 18 1 0 -1.316161 -1.858541 3.055342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090500 0.000000 3 H 1.091750 1.787693 0.000000 4 H 1.090244 1.786886 1.788701 0.000000 5 C 2.459877 3.404376 2.687340 2.676671 0.000000 6 C 2.448414 2.673409 3.396486 2.662861 2.449299 7 H 3.388130 4.204387 3.671454 3.663076 1.093767 8 H 2.681520 3.671784 2.444009 3.032181 1.094374 9 H 2.667951 3.016848 3.662414 2.416003 2.663830 10 H 3.394857 3.669454 4.222829 3.657661 2.668998 11 H 2.670877 2.430487 3.668875 3.006756 3.396534 12 C 2.487717 2.715700 2.702806 3.429623 2.466269 13 H 3.219891 3.661926 3.187038 4.087335 2.421031 14 H 2.459512 2.437491 2.413521 3.536703 3.202179 15 H 3.221726 3.198908 3.647999 4.095626 3.198694 16 N 1.503799 2.122375 2.125204 2.125392 1.511273 17 O 2.819963 3.798911 3.204805 2.453366 1.398432 18 H 3.103765 4.154239 3.221371 2.632375 1.947496 6 7 8 9 10 6 C 0.000000 7 H 2.645428 0.000000 8 H 3.389439 1.793059 0.000000 9 H 1.090623 2.995393 3.662040 0.000000 10 H 1.091234 2.395748 3.657088 1.785403 0.000000 11 H 1.090796 3.637249 4.213001 1.790234 1.789596 12 C 2.488936 2.643585 2.653616 3.431182 2.701545 13 H 3.217876 2.346809 2.347089 4.084520 3.180331 14 H 3.225279 3.595241 3.135096 4.100756 3.648912 15 H 2.460935 3.114859 3.599844 3.538433 2.415112 16 N 1.505170 2.103917 2.116500 2.127284 2.124629 17 O 2.766793 2.051806 2.095299 2.389158 3.123598 18 H 3.633046 2.714399 2.166101 3.228553 4.065312 11 12 13 14 15 11 H 0.000000 12 C 2.717614 0.000000 13 H 3.661294 1.091953 0.000000 14 H 3.204333 1.089197 1.770894 0.000000 15 H 2.438521 1.089153 1.769929 1.771879 0.000000 16 N 2.122734 1.522281 2.158756 2.157374 2.157742 17 O 3.758810 3.689725 3.804886 4.349253 4.326545 18 H 4.559424 4.253141 4.283668 4.763693 5.029568 16 17 18 16 N 0.000000 17 O 2.358139 0.000000 18 H 2.992041 0.965711 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5825336 2.7265925 2.7126529 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9006433989 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= 0.004044 -0.007361 0.009231 Rot= 0.999994 0.002853 0.001800 0.000472 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.388081977 A.U. after 12 cycles NFock= 12 Conv=0.90D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004229628 -0.001805071 -0.001321931 2 1 0.000449657 -0.000300709 -0.000174618 3 1 -0.000164680 0.000734433 -0.000129289 4 1 0.001079368 0.001139579 -0.000661998 5 6 0.002958835 -0.011656981 0.013675430 6 6 -0.001300920 0.004130389 0.004461707 7 1 -0.000124064 0.000950938 -0.000635859 8 1 -0.000403957 0.000657099 0.000021163 9 1 0.000953320 0.000092994 -0.001676226 10 1 -0.000470684 0.000125299 -0.000397466 11 1 0.000644039 -0.000288098 -0.000361040 12 6 0.002139904 0.002281483 -0.004121191 13 1 -0.000529298 -0.000981296 0.001723295 14 1 -0.001155151 -0.001251070 0.001402569 15 1 -0.000732348 -0.000505635 0.002016124 16 7 -0.004323274 0.006389744 -0.006145491 17 8 0.006144412 0.001407560 -0.009472013 18 1 -0.000935530 -0.001120658 0.001796835 ------------------------------------------------------------------- Cartesian Forces: Max 0.013675430 RMS 0.003539449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013310156 RMS 0.002152797 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= -9.75D-03 DEPred=-1.04D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8013D-01 Trust test= 9.38D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00366 0.01298 Eigenvalues --- 0.04579 0.04811 0.05193 0.05428 0.05642 Eigenvalues --- 0.05665 0.05810 0.05820 0.05839 0.05850 Eigenvalues --- 0.06215 0.10887 0.13568 0.14269 0.14473 Eigenvalues --- 0.15208 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16397 Eigenvalues --- 0.22676 0.27554 0.30947 0.30964 0.31852 Eigenvalues --- 0.31858 0.31875 0.31901 0.31906 0.31925 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32303 Eigenvalues --- 0.37240 0.39920 0.55430 RFO step: Lambda=-1.66908470D-03 EMin= 2.29980010D-03 Quartic linear search produced a step of 0.01190. Iteration 1 RMS(Cart)= 0.02278432 RMS(Int)= 0.00022402 Iteration 2 RMS(Cart)= 0.00022898 RMS(Int)= 0.00007613 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06075 -0.00047 -0.00058 -0.00537 -0.00596 2.05479 R2 2.06311 -0.00039 -0.00056 -0.00495 -0.00551 2.05760 R3 2.06026 -0.00143 -0.00059 -0.00847 -0.00906 2.05120 R4 2.84177 0.00305 -0.00023 0.00839 0.00816 2.84993 R5 2.06692 0.00024 -0.00051 -0.00266 -0.00317 2.06375 R6 2.06807 -0.00047 -0.00050 -0.00480 -0.00530 2.06277 R7 2.85589 0.01331 -0.00006 0.04287 0.04280 2.89870 R8 2.64265 -0.00820 -0.00071 -0.02492 -0.02563 2.61703 R9 2.06098 -0.00169 -0.00059 -0.00924 -0.00983 2.05115 R10 2.06213 -0.00044 -0.00057 -0.00517 -0.00574 2.05640 R11 2.06130 -0.00054 -0.00058 -0.00556 -0.00614 2.05517 R12 2.84436 0.00414 -0.00020 0.01214 0.01194 2.85630 R13 2.06349 -0.00059 -0.00056 -0.00563 -0.00620 2.05729 R14 2.05828 -0.00019 -0.00063 -0.00481 -0.00544 2.05285 R15 2.05820 -0.00017 -0.00063 -0.00476 -0.00539 2.05282 R16 2.87669 -0.00114 0.00050 -0.00023 0.00026 2.87696 R17 1.82493 0.00089 0.00013 0.00248 0.00261 1.82754 A1 1.92002 -0.00022 0.00029 -0.00062 -0.00034 1.91968 A2 1.92070 0.00054 0.00033 0.00489 0.00519 1.92590 A3 1.89792 -0.00001 -0.00034 -0.00313 -0.00349 1.89443 A4 1.92197 0.00073 0.00035 0.00854 0.00888 1.93085 A5 1.90052 0.00019 -0.00031 -0.00057 -0.00088 1.89964 A6 1.90231 -0.00125 -0.00032 -0.00941 -0.00975 1.89257 A7 1.92088 0.00089 0.00030 -0.00254 -0.00264 1.91824 A8 1.86106 -0.00255 -0.00078 -0.01899 -0.01995 1.84112 A9 1.92393 -0.00110 0.00037 0.00408 0.00457 1.92850 A10 1.87727 -0.00240 -0.00058 -0.01692 -0.01769 1.85959 A11 1.98684 -0.00179 0.00112 0.00228 0.00349 1.99033 A12 1.88871 0.00698 -0.00048 0.03069 0.03025 1.91897 A13 1.91688 0.00045 0.00029 0.00464 0.00491 1.92178 A14 1.92518 0.00087 0.00039 0.00929 0.00966 1.93484 A15 1.90288 -0.00107 -0.00031 -0.00814 -0.00848 1.89440 A16 1.92335 -0.00004 0.00033 0.00054 0.00085 1.92420 A17 1.89862 0.00014 -0.00033 -0.00195 -0.00230 1.89633 A18 1.89648 -0.00038 -0.00035 -0.00474 -0.00512 1.89136 A19 1.89483 0.00215 0.00008 0.01438 0.01437 1.90920 A20 1.89337 0.00211 0.00006 0.01352 0.01348 1.90685 A21 1.92418 -0.00186 -0.00010 -0.01212 -0.01231 1.91187 A22 1.89996 0.00229 0.00014 0.01483 0.01485 1.91481 A23 1.92513 -0.00223 -0.00008 -0.01451 -0.01470 1.91043 A24 1.92568 -0.00226 -0.00008 -0.01486 -0.01504 1.91064 A25 1.90843 0.00058 -0.00026 0.00925 0.00893 1.91736 A26 1.90100 0.00013 -0.00035 0.00206 0.00161 1.90261 A27 1.93013 -0.00033 0.00048 -0.00506 -0.00456 1.92556 A28 1.89508 0.00051 -0.00042 0.00673 0.00625 1.90133 A29 1.89855 -0.00043 0.00010 -0.00576 -0.00563 1.89292 A30 1.93024 -0.00043 0.00047 -0.00681 -0.00632 1.92392 A31 1.91229 0.00389 0.00001 0.02440 0.02442 1.93670 D1 3.13032 0.00046 -0.00042 -0.00021 -0.00062 3.12970 D2 1.06193 -0.00057 0.00049 -0.01492 -0.01444 1.04750 D3 -1.06270 0.00009 -0.00017 -0.00459 -0.00476 -1.06747 D4 -1.06075 0.00030 -0.00046 -0.00314 -0.00359 -1.06435 D5 -3.12914 -0.00073 0.00045 -0.01785 -0.01741 3.13663 D6 1.02941 -0.00007 -0.00021 -0.00753 -0.00774 1.02167 D7 1.03632 0.00055 -0.00043 0.00128 0.00085 1.03718 D8 -1.03206 -0.00048 0.00048 -0.01344 -0.01297 -1.04503 D9 3.12649 0.00018 -0.00018 -0.00311 -0.00329 3.12319 D10 -3.13910 -0.00120 0.00033 -0.01633 -0.01586 3.12823 D11 -1.06703 -0.00040 -0.00054 -0.00459 -0.00494 -1.07197 D12 1.03460 -0.00088 -0.00016 -0.01223 -0.01222 1.02238 D13 1.08403 0.00031 0.00075 0.00504 0.00561 1.08964 D14 -3.12709 0.00110 -0.00012 0.01678 0.01652 -3.11056 D15 -1.02546 0.00063 0.00026 0.00914 0.00925 -1.01621 D16 -1.06961 -0.00023 0.00004 -0.00581 -0.00580 -1.07541 D17 1.00246 0.00056 -0.00083 0.00593 0.00512 1.00758 D18 3.10409 0.00008 -0.00045 -0.00171 -0.00216 3.10193 D19 -2.18492 0.00035 -0.00107 -0.00998 -0.01098 -2.19589 D20 -0.01674 -0.00068 0.00027 -0.00845 -0.00825 -0.02499 D21 2.06918 0.00001 -0.00006 -0.00705 -0.00711 2.06206 D22 1.04066 0.00072 -0.00037 0.03393 0.03356 1.07422 D23 -1.03609 -0.00035 0.00044 0.01773 0.01816 -1.01792 D24 -3.11796 0.00012 0.00029 0.02466 0.02496 -3.09300 D25 3.13077 0.00072 -0.00042 0.03360 0.03318 -3.11924 D26 1.05402 -0.00035 0.00039 0.01740 0.01778 1.07181 D27 -1.02785 0.00011 0.00024 0.02433 0.02458 -1.00327 D28 -1.05824 0.00053 -0.00043 0.03031 0.02988 -1.02835 D29 -3.13498 -0.00054 0.00038 0.01412 0.01449 -3.12050 D30 1.06633 -0.00008 0.00023 0.02105 0.02128 1.08761 D31 -2.09207 -0.00026 0.00002 -0.01174 -0.01171 -2.10379 D32 0.00402 -0.00002 0.00003 -0.00708 -0.00705 -0.00303 D33 2.08379 0.00008 -0.00014 -0.00648 -0.00662 2.07717 D34 0.00036 -0.00020 -0.00001 -0.01086 -0.01087 -0.01052 D35 2.09645 0.00004 0.00001 -0.00621 -0.00621 2.09024 D36 -2.10696 0.00014 -0.00016 -0.00561 -0.00578 -2.11274 D37 2.10014 -0.00025 0.00006 -0.01133 -0.01126 2.08888 D38 -2.08695 -0.00001 0.00008 -0.00668 -0.00660 -2.09355 D39 -0.00718 0.00009 -0.00010 -0.00607 -0.00617 -0.01334 Item Value Threshold Converged? Maximum Force 0.013310 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.078808 0.001800 NO RMS Displacement 0.022731 0.001200 NO Predicted change in Energy=-8.487503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071370 0.105464 1.373043 2 1 0 -3.786257 0.877838 1.099722 3 1 0 -2.937193 -0.587679 0.544122 4 1 0 -3.405764 -0.420956 2.261446 5 6 0 -0.720094 -0.300623 2.083996 6 6 0 -1.931911 1.730928 2.823435 7 1 0 0.205895 0.246616 2.273035 8 1 0 -0.594221 -0.957288 1.221166 9 1 0 -2.256922 1.174558 3.696912 10 1 0 -0.979588 2.218125 3.023174 11 1 0 -2.677952 2.467292 2.533687 12 6 0 -1.225870 1.493661 0.448744 13 1 0 -0.256773 1.085493 0.166855 14 1 0 -1.924320 1.364951 -0.373261 15 1 0 -1.117287 2.550539 0.675184 16 7 0 -1.748481 0.762463 1.677560 17 8 0 -1.141592 -0.951423 3.231457 18 1 0 -1.276961 -1.894338 3.064559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087349 0.000000 3 H 1.088835 1.782510 0.000000 4 H 1.085449 1.783604 1.787891 0.000000 5 C 2.489751 3.429128 2.714616 2.694215 0.000000 6 C 2.458482 2.671618 3.403204 2.668086 2.478400 7 H 3.401525 4.208607 3.682959 3.672856 1.092091 8 H 2.699773 3.683955 2.466682 3.045424 1.091572 9 H 2.684521 3.028581 3.675368 2.434352 2.671983 10 H 3.400267 3.656969 4.224979 3.664875 2.700645 11 H 2.660846 2.410592 3.654917 2.990953 3.420056 12 C 2.487426 2.712673 2.696239 3.421051 2.479781 13 H 3.215167 3.656585 3.182214 4.070976 2.410687 14 H 2.439591 2.423585 2.383332 3.510815 3.203500 15 H 3.206841 3.178295 3.630103 4.072239 3.204939 16 N 1.508116 2.121258 2.126171 2.118488 1.533924 17 O 2.880062 3.858075 3.252424 2.519681 1.384871 18 H 3.174955 4.223992 3.288819 2.710655 1.952315 6 7 8 9 10 6 C 0.000000 7 H 2.660139 0.000000 8 H 3.403408 1.787735 0.000000 9 H 1.085422 2.992318 3.665878 0.000000 10 H 1.088198 2.419695 3.671374 1.781723 0.000000 11 H 1.087549 3.649098 4.218103 1.789279 1.784971 12 C 2.488764 2.633080 2.646275 3.422790 2.685738 13 H 3.206258 2.313821 2.323445 4.058303 3.156560 14 H 3.217586 3.576503 3.115150 4.088176 3.627147 15 H 2.439335 3.100322 3.588390 3.510403 2.375398 16 N 1.511489 2.107196 2.120886 2.122761 2.126222 17 O 2.825968 2.041958 2.083487 2.445486 3.180512 18 H 3.691836 2.721958 2.177681 3.283035 4.123408 11 12 13 14 15 11 H 0.000000 12 C 2.720935 0.000000 13 H 3.656961 1.088673 0.000000 14 H 3.198978 1.086320 1.774975 0.000000 15 H 2.428299 1.086303 1.773483 1.776558 0.000000 16 N 2.122100 1.522420 2.147503 2.144710 2.144849 17 O 3.812466 3.705271 3.784668 4.355714 4.335765 18 H 4.611769 4.280612 4.279820 4.781281 5.048914 16 17 18 16 N 0.000000 17 O 2.391718 0.000000 18 H 3.033923 0.967093 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5473373 2.6850654 2.6677688 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8148151666 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.001837 0.003988 -0.008701 Rot= 0.999999 -0.001089 -0.001235 -0.000531 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.388900036 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002130163 0.000333890 0.000507453 2 1 -0.001291318 0.000991267 -0.000387258 3 1 0.000034948 -0.000974356 -0.001047529 4 1 -0.000860456 -0.001281810 0.001698183 5 6 0.001096806 -0.005145565 0.006008779 6 6 0.000652623 -0.001296396 -0.000882096 7 1 0.000909100 0.001522452 0.000159194 8 1 -0.000178181 -0.000715759 -0.001543922 9 1 -0.000596498 -0.001062681 0.001879523 10 1 0.001290406 0.000741584 0.000350862 11 1 -0.001062379 0.001128673 -0.000213802 12 6 0.000188650 -0.000832045 0.000832153 13 1 0.001292929 -0.000316412 -0.000428495 14 1 -0.000818691 -0.000207304 -0.001216075 15 1 0.000086676 0.001470386 0.000145343 16 7 -0.002981890 0.002959020 -0.002113204 17 8 0.001139366 0.001743838 -0.003828029 18 1 -0.001032256 0.000941218 0.000078921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006008779 RMS 0.001657841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004401438 RMS 0.000939280 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.18D-04 DEPred=-8.49D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7302D-01 Trust test= 9.64D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00231 0.00364 0.01262 Eigenvalues --- 0.04643 0.04846 0.05196 0.05281 0.05796 Eigenvalues --- 0.05805 0.05861 0.05880 0.05895 0.05901 Eigenvalues --- 0.06445 0.09699 0.13663 0.14258 0.14564 Eigenvalues --- 0.15449 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16353 Eigenvalues --- 0.24628 0.26877 0.30947 0.31096 0.31852 Eigenvalues --- 0.31862 0.31889 0.31905 0.31923 0.31925 Eigenvalues --- 0.31926 0.31927 0.31927 0.31973 0.33817 Eigenvalues --- 0.36756 0.40306 0.55633 RFO step: Lambda=-4.21164690D-04 EMin= 2.29417324D-03 Quartic linear search produced a step of -0.00681. Iteration 1 RMS(Cart)= 0.01658318 RMS(Int)= 0.00029209 Iteration 2 RMS(Cart)= 0.00027634 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00165 0.00004 0.00317 0.00321 2.05800 R2 2.05760 0.00142 0.00004 0.00259 0.00263 2.06023 R3 2.05120 0.00228 0.00006 0.00433 0.00439 2.05559 R4 2.84993 0.00024 -0.00006 0.00262 0.00257 2.85249 R5 2.06375 0.00156 0.00002 0.00365 0.00367 2.06742 R6 2.06277 0.00163 0.00004 0.00334 0.00337 2.06614 R7 2.89870 0.00268 -0.00029 0.01919 0.01890 2.91760 R8 2.61703 -0.00440 0.00017 -0.01757 -0.01740 2.59963 R9 2.05115 0.00224 0.00007 0.00401 0.00408 2.05523 R10 2.05640 0.00153 0.00004 0.00285 0.00289 2.05928 R11 2.05517 0.00155 0.00004 0.00282 0.00286 2.05803 R12 2.85630 0.00051 -0.00008 0.00447 0.00438 2.86068 R13 2.05729 0.00138 0.00004 0.00229 0.00233 2.05963 R14 2.05285 0.00147 0.00004 0.00272 0.00275 2.05560 R15 2.05282 0.00147 0.00004 0.00272 0.00276 2.05558 R16 2.87696 0.00085 0.00000 0.00305 0.00305 2.88001 R17 1.82754 -0.00079 -0.00002 -0.00065 -0.00067 1.82687 A1 1.91968 -0.00019 0.00000 -0.00079 -0.00079 1.91889 A2 1.92590 -0.00026 -0.00004 0.00036 0.00033 1.92622 A3 1.89443 0.00034 0.00002 0.00124 0.00127 1.89570 A4 1.93085 -0.00026 -0.00006 0.00026 0.00020 1.93105 A5 1.89964 0.00010 0.00001 -0.00004 -0.00003 1.89961 A6 1.89257 0.00029 0.00007 -0.00102 -0.00095 1.89162 A7 1.91824 0.00015 0.00002 0.00559 0.00553 1.92378 A8 1.84112 0.00025 0.00014 -0.00598 -0.00583 1.83529 A9 1.92850 0.00111 -0.00003 0.00912 0.00904 1.93755 A10 1.85959 -0.00004 0.00012 -0.00979 -0.00967 1.84991 A11 1.99033 0.00110 -0.00002 0.00592 0.00582 1.99615 A12 1.91897 -0.00272 -0.00021 -0.00660 -0.00682 1.91215 A13 1.92178 -0.00013 -0.00003 0.00021 0.00018 1.92196 A14 1.93484 -0.00015 -0.00007 0.00204 0.00197 1.93681 A15 1.89440 0.00009 0.00006 -0.00188 -0.00182 1.89258 A16 1.92420 -0.00016 -0.00001 -0.00034 -0.00034 1.92386 A17 1.89633 0.00007 0.00002 -0.00052 -0.00050 1.89582 A18 1.89136 0.00029 0.00003 0.00042 0.00045 1.89181 A19 1.90920 -0.00016 -0.00010 0.00270 0.00260 1.91180 A20 1.90685 -0.00017 -0.00009 0.00241 0.00231 1.90916 A21 1.91187 0.00022 0.00008 -0.00175 -0.00167 1.91020 A22 1.91481 -0.00013 -0.00010 0.00289 0.00279 1.91760 A23 1.91043 0.00010 0.00010 -0.00319 -0.00309 1.90734 A24 1.91064 0.00013 0.00010 -0.00305 -0.00295 1.90769 A25 1.91736 -0.00052 -0.00006 -0.00687 -0.00694 1.91042 A26 1.90261 0.00015 -0.00001 0.00052 0.00044 1.90305 A27 1.92556 0.00030 0.00003 0.00642 0.00644 1.93200 A28 1.90133 -0.00044 -0.00004 -0.00701 -0.00706 1.89427 A29 1.89292 0.00026 0.00004 0.00099 0.00105 1.89398 A30 1.92392 0.00024 0.00004 0.00572 0.00575 1.92967 A31 1.93670 0.00043 -0.00017 0.00874 0.00858 1.94528 D1 3.12970 -0.00033 0.00000 -0.01689 -0.01688 3.11282 D2 1.04750 0.00042 0.00010 -0.00455 -0.00445 1.04305 D3 -1.06747 -0.00016 0.00003 -0.01598 -0.01596 -1.08342 D4 -1.06435 -0.00030 0.00002 -0.01714 -0.01711 -1.08146 D5 3.13663 0.00045 0.00012 -0.00480 -0.00468 3.13195 D6 1.02167 -0.00013 0.00005 -0.01624 -0.01619 1.00548 D7 1.03718 -0.00039 -0.00001 -0.01745 -0.01745 1.01973 D8 -1.04503 0.00037 0.00009 -0.00511 -0.00502 -1.05005 D9 3.12319 -0.00021 0.00002 -0.01655 -0.01653 3.10667 D10 3.12823 0.00028 0.00011 0.00172 0.00182 3.13004 D11 -1.07197 -0.00012 0.00003 -0.00600 -0.00595 -1.07792 D12 1.02238 0.00007 0.00008 -0.00260 -0.00251 1.01987 D13 1.08964 0.00000 -0.00004 0.00267 0.00263 1.09227 D14 -3.11056 -0.00039 -0.00011 -0.00505 -0.00514 -3.11570 D15 -1.01621 -0.00021 -0.00006 -0.00164 -0.00170 -1.01790 D16 -1.07541 0.00032 0.00004 0.00567 0.00569 -1.06972 D17 1.00758 -0.00008 -0.00003 -0.00205 -0.00208 1.00550 D18 3.10193 0.00011 0.00001 0.00136 0.00136 3.10329 D19 -2.19589 -0.00151 0.00007 -0.05841 -0.05840 -2.25429 D20 -0.02499 0.00042 0.00006 -0.03921 -0.03909 -0.06408 D21 2.06206 -0.00085 0.00005 -0.05256 -0.05251 2.00955 D22 1.07422 -0.00041 -0.00023 0.00712 0.00689 1.08111 D23 -1.01792 0.00039 -0.00012 0.01930 0.01918 -0.99875 D24 -3.09300 0.00020 -0.00017 0.01897 0.01880 -3.07420 D25 -3.11924 -0.00048 -0.00023 0.00598 0.00575 -3.11348 D26 1.07181 0.00033 -0.00012 0.01817 0.01804 1.08985 D27 -1.00327 0.00014 -0.00017 0.01783 0.01767 -0.98560 D28 -1.02835 -0.00045 -0.00020 0.00552 0.00531 -1.02304 D29 -3.12050 0.00035 -0.00010 0.01770 0.01760 -3.10289 D30 1.08761 0.00016 -0.00015 0.01737 0.01723 1.10484 D31 -2.10379 0.00020 0.00008 -0.01616 -0.01608 -2.11986 D32 -0.00303 -0.00010 0.00005 -0.02009 -0.02004 -0.02307 D33 2.07717 -0.00033 0.00005 -0.02465 -0.02461 2.05256 D34 -0.01052 0.00021 0.00007 -0.01588 -0.01580 -0.02632 D35 2.09024 -0.00009 0.00004 -0.01981 -0.01976 2.07048 D36 -2.11274 -0.00032 0.00004 -0.02437 -0.02434 -2.13708 D37 2.08888 0.00019 0.00008 -0.01617 -0.01609 2.07279 D38 -2.09355 -0.00010 0.00004 -0.02010 -0.02005 -2.11360 D39 -0.01334 -0.00034 0.00004 -0.02466 -0.02463 -0.03797 Item Value Threshold Converged? Maximum Force 0.004401 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.099607 0.001800 NO RMS Displacement 0.016594 0.001200 NO Predicted change in Energy=-2.145334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068716 0.101026 1.375624 2 1 0 -3.794071 0.870250 1.114522 3 1 0 -2.936744 -0.585099 0.538718 4 1 0 -3.390421 -0.436368 2.264982 5 6 0 -0.713911 -0.304058 2.086783 6 6 0 -1.928263 1.730476 2.826494 7 1 0 0.211752 0.248596 2.272866 8 1 0 -0.595271 -0.958908 1.219301 9 1 0 -2.236793 1.164784 3.702642 10 1 0 -0.977539 2.227780 3.017057 11 1 0 -2.686152 2.461114 2.547518 12 6 0 -1.221857 1.496202 0.443009 13 1 0 -0.242477 1.099335 0.176152 14 1 0 -1.912247 1.347911 -0.384417 15 1 0 -1.133203 2.557394 0.664910 16 7 0 -1.746950 0.766361 1.673573 17 8 0 -1.144127 -0.943639 3.226214 18 1 0 -1.329671 -1.877535 3.058891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089045 0.000000 3 H 1.090227 1.784545 0.000000 4 H 1.087771 1.787105 1.791069 0.000000 5 C 2.492979 3.436812 2.723321 2.685696 0.000000 6 C 2.461862 2.674336 3.407761 2.673652 2.482167 7 H 3.404157 4.216020 3.689897 3.666727 1.094031 8 H 2.695519 3.686342 2.466865 3.029745 1.093356 9 H 2.690482 3.034837 3.682722 2.441601 2.662267 10 H 3.404468 3.659970 4.230004 3.672234 2.710188 11 H 2.662650 2.410770 3.657524 2.995200 3.427563 12 C 2.495430 2.731122 2.698483 3.428860 2.490169 13 H 3.228463 3.680602 3.198100 4.078130 2.417080 14 H 2.447423 2.452802 2.374510 3.519653 3.204971 15 H 3.207034 3.182581 3.625459 4.076503 3.222645 16 N 1.509473 2.124626 2.128368 2.120689 1.543927 17 O 2.867063 3.843389 3.250332 2.495421 1.375664 18 H 3.126079 4.171830 3.256431 2.637033 1.949354 6 7 8 9 10 6 C 0.000000 7 H 2.661228 0.000000 8 H 3.404809 1.794255 0.000000 9 H 1.087582 2.979770 3.656726 0.000000 10 H 1.089726 2.425985 3.678728 1.784855 0.000000 11 H 1.089061 3.656298 4.222854 1.793518 1.787252 12 C 2.496977 2.638206 2.650058 3.430035 2.687122 13 H 3.203830 2.307875 2.334307 4.051878 3.143954 14 H 3.233660 3.575054 3.102862 4.104012 3.635639 15 H 2.447112 3.118489 3.600154 3.519245 2.380225 16 N 1.513809 2.112757 2.123507 2.125043 2.129011 17 O 2.815233 2.041740 2.080666 2.422055 3.182672 18 H 3.664705 2.741213 2.183416 3.239289 4.120602 11 12 13 14 15 11 H 0.000000 12 C 2.739374 0.000000 13 H 3.667337 1.089909 0.000000 14 H 3.230230 1.087778 1.778808 0.000000 15 H 2.442361 1.087764 1.777137 1.780688 0.000000 16 N 2.125574 1.524033 2.148622 2.144958 2.145200 17 O 3.798791 3.702039 3.780157 4.344866 4.337929 18 H 4.574431 4.270429 4.284148 4.753868 5.043643 16 17 18 16 N 0.000000 17 O 2.387088 0.000000 18 H 3.013870 0.966739 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5327396 2.6891658 2.6719051 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7234007636 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= 0.002823 0.000805 -0.001429 Rot= 1.000000 0.000151 0.000008 -0.000015 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.389153113 A.U. after 12 cycles NFock= 12 Conv=0.42D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002064243 0.000947155 0.000287155 2 1 -0.000561453 0.000214317 -0.000088423 3 1 -0.000045223 -0.000445339 -0.000326208 4 1 -0.000579441 -0.000226339 0.000391029 5 6 -0.000339572 -0.000948588 -0.000016943 6 6 0.000603668 -0.001256489 -0.001496459 7 1 -0.000087051 0.000154695 0.000463999 8 1 0.000521757 -0.000302730 -0.000415179 9 1 -0.000305706 -0.000093491 0.000614119 10 1 0.000420584 0.000259768 0.000172522 11 1 -0.000396923 0.000441608 0.000093799 12 6 -0.001050705 -0.001012150 0.001851676 13 1 0.000583446 0.000129295 -0.000265161 14 1 0.000064854 0.000122265 -0.000711748 15 1 -0.000048166 0.000576834 -0.000440849 16 7 -0.001608647 0.001866933 -0.000894950 17 8 0.001374887 -0.001074274 0.000951268 18 1 -0.000610555 0.000646530 -0.000169646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064243 RMS 0.000772620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849990 RMS 0.000410764 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-04 DEPred=-2.15D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.8913D-01 Trust test= 1.18D+00 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00246 0.00312 0.00947 Eigenvalues --- 0.04565 0.04845 0.05203 0.05509 0.05826 Eigenvalues --- 0.05830 0.05863 0.05891 0.05901 0.05911 Eigenvalues --- 0.06513 0.10315 0.13599 0.14265 0.14537 Eigenvalues --- 0.15774 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16203 0.17264 Eigenvalues --- 0.24323 0.26606 0.30948 0.31805 0.31852 Eigenvalues --- 0.31869 0.31888 0.31905 0.31924 0.31926 Eigenvalues --- 0.31927 0.31927 0.31951 0.32540 0.33932 Eigenvalues --- 0.34058 0.44595 0.55524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.81549375D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24531 -0.24531 Iteration 1 RMS(Cart)= 0.02326672 RMS(Int)= 0.00053885 Iteration 2 RMS(Cart)= 0.00054831 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 0.00055 0.00079 0.00138 0.00216 2.06016 R2 2.06023 0.00053 0.00065 0.00126 0.00191 2.06214 R3 2.05559 0.00060 0.00108 0.00148 0.00255 2.05814 R4 2.85249 -0.00104 0.00063 -0.00288 -0.00225 2.85024 R5 2.06742 0.00008 0.00090 0.00012 0.00102 2.06844 R6 2.06614 0.00057 0.00083 0.00168 0.00250 2.06865 R7 2.91760 0.00185 0.00464 0.01625 0.02089 2.93848 R8 2.59963 0.00061 -0.00427 -0.00575 -0.01001 2.58961 R9 2.05523 0.00063 0.00100 0.00144 0.00244 2.05767 R10 2.05928 0.00052 0.00071 0.00124 0.00194 2.06123 R11 2.05803 0.00055 0.00070 0.00130 0.00200 2.06003 R12 2.86068 -0.00092 0.00108 -0.00155 -0.00048 2.86021 R13 2.05963 0.00054 0.00057 0.00117 0.00175 2.06137 R14 2.05560 0.00048 0.00068 0.00105 0.00173 2.05733 R15 2.05558 0.00047 0.00068 0.00100 0.00167 2.05725 R16 2.88001 -0.00059 0.00075 -0.00095 -0.00020 2.87980 R17 1.82687 -0.00048 -0.00016 -0.00075 -0.00091 1.82596 A1 1.91889 -0.00015 -0.00019 -0.00069 -0.00088 1.91800 A2 1.92622 -0.00040 0.00008 -0.00259 -0.00251 1.92371 A3 1.89570 0.00026 0.00031 0.00119 0.00150 1.89720 A4 1.93105 -0.00023 0.00005 0.00021 0.00026 1.93131 A5 1.89961 0.00010 -0.00001 0.00057 0.00057 1.90018 A6 1.89162 0.00043 -0.00023 0.00140 0.00117 1.89278 A7 1.92378 0.00008 0.00136 0.00010 0.00140 1.92517 A8 1.83529 -0.00021 -0.00143 -0.00683 -0.00827 1.82702 A9 1.93755 -0.00064 0.00222 -0.00419 -0.00197 1.93558 A10 1.84991 -0.00019 -0.00237 -0.00342 -0.00583 1.84409 A11 1.99615 -0.00022 0.00143 0.00500 0.00641 2.00255 A12 1.91215 0.00122 -0.00167 0.00857 0.00690 1.91905 A13 1.92196 -0.00015 0.00004 0.00001 0.00006 1.92202 A14 1.93681 -0.00031 0.00048 -0.00053 -0.00005 1.93676 A15 1.89258 0.00031 -0.00045 0.00053 0.00008 1.89266 A16 1.92386 -0.00014 -0.00008 -0.00056 -0.00064 1.92322 A17 1.89582 0.00004 -0.00012 -0.00043 -0.00055 1.89527 A18 1.89181 0.00027 0.00011 0.00102 0.00113 1.89294 A19 1.91180 -0.00041 0.00064 -0.00082 -0.00018 1.91162 A20 1.90916 -0.00039 0.00057 -0.00088 -0.00031 1.90885 A21 1.91020 0.00025 -0.00041 -0.00003 -0.00044 1.90976 A22 1.91760 -0.00056 0.00068 -0.00183 -0.00114 1.91646 A23 1.90734 0.00059 -0.00076 0.00203 0.00128 1.90862 A24 1.90769 0.00053 -0.00072 0.00152 0.00080 1.90849 A25 1.91042 -0.00005 -0.00170 -0.00161 -0.00332 1.90710 A26 1.90305 0.00013 0.00011 0.00097 0.00104 1.90409 A27 1.93200 -0.00008 0.00158 0.00096 0.00254 1.93454 A28 1.89427 -0.00006 -0.00173 -0.00205 -0.00379 1.89048 A29 1.89398 0.00011 0.00026 0.00048 0.00076 1.89473 A30 1.92967 -0.00004 0.00141 0.00115 0.00255 1.93223 A31 1.94528 -0.00015 0.00210 0.00356 0.00566 1.95094 D1 3.11282 -0.00001 -0.00414 0.02328 0.01914 3.13196 D2 1.04305 0.00002 -0.00109 0.02614 0.02505 1.06810 D3 -1.08342 0.00004 -0.00391 0.02345 0.01954 -1.06389 D4 -1.08146 0.00002 -0.00420 0.02348 0.01928 -1.06218 D5 3.13195 0.00006 -0.00115 0.02634 0.02519 -3.12604 D6 1.00548 0.00007 -0.00397 0.02365 0.01968 1.02516 D7 1.01973 0.00007 -0.00428 0.02490 0.02062 1.04035 D8 -1.05005 0.00010 -0.00123 0.02776 0.02653 -1.02352 D9 3.10667 0.00012 -0.00405 0.02507 0.02102 3.12768 D10 3.13004 0.00003 0.00045 0.01620 0.01666 -3.13648 D11 -1.07792 0.00012 -0.00146 0.01523 0.01379 -1.06413 D12 1.01987 0.00010 -0.00062 0.01570 0.01510 1.03497 D13 1.09227 0.00012 0.00065 0.02074 0.02137 1.11364 D14 -3.11570 0.00021 -0.00126 0.01977 0.01850 -3.09719 D15 -1.01790 0.00019 -0.00042 0.02024 0.01981 -0.99809 D16 -1.06972 -0.00021 0.00140 0.01181 0.01320 -1.05652 D17 1.00550 -0.00012 -0.00051 0.01084 0.01033 1.01583 D18 3.10329 -0.00014 0.00033 0.01131 0.01164 3.11493 D19 -2.25429 -0.00020 -0.01432 -0.05564 -0.06998 -2.32427 D20 -0.06408 -0.00079 -0.00959 -0.05501 -0.06460 -0.12868 D21 2.00955 -0.00031 -0.01288 -0.05001 -0.06288 1.94668 D22 1.08111 -0.00003 0.00169 -0.00605 -0.00436 1.07674 D23 -0.99875 -0.00001 0.00470 -0.00347 0.00123 -0.99752 D24 -3.07420 -0.00007 0.00461 -0.00348 0.00113 -3.07307 D25 -3.11348 -0.00001 0.00141 -0.00598 -0.00457 -3.11805 D26 1.08985 0.00002 0.00443 -0.00340 0.00103 1.09088 D27 -0.98560 -0.00005 0.00433 -0.00341 0.00093 -0.98467 D28 -1.02304 0.00000 0.00130 -0.00631 -0.00501 -1.02805 D29 -3.10289 0.00002 0.00432 -0.00373 0.00059 -3.10231 D30 1.10484 -0.00004 0.00423 -0.00374 0.00049 1.10533 D31 -2.11986 -0.00008 -0.00394 -0.04563 -0.04957 -2.16943 D32 -0.02307 -0.00013 -0.00492 -0.04672 -0.05163 -0.07470 D33 2.05256 -0.00017 -0.00604 -0.04824 -0.05428 1.99828 D34 -0.02632 -0.00008 -0.00388 -0.04540 -0.04928 -0.07560 D35 2.07048 -0.00013 -0.00485 -0.04649 -0.05134 2.01913 D36 -2.13708 -0.00016 -0.00597 -0.04802 -0.05399 -2.19107 D37 2.07279 -0.00008 -0.00395 -0.04547 -0.04941 2.02338 D38 -2.11360 -0.00013 -0.00492 -0.04656 -0.05147 -2.16508 D39 -0.03797 -0.00016 -0.00604 -0.04808 -0.05413 -0.09210 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.093921 0.001800 NO RMS Displacement 0.023198 0.001200 NO Predicted change in Energy=-1.125641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069072 0.103120 1.382720 2 1 0 -3.792664 0.868939 1.102632 3 1 0 -2.936036 -0.600824 0.559580 4 1 0 -3.398668 -0.415253 2.282078 5 6 0 -0.708466 -0.310360 2.087963 6 6 0 -1.921353 1.731198 2.828942 7 1 0 0.210890 0.250256 2.284379 8 1 0 -0.582109 -0.951550 1.209763 9 1 0 -2.227571 1.163558 3.706242 10 1 0 -0.967421 2.225862 3.016205 11 1 0 -2.678934 2.465889 2.555702 12 6 0 -1.224905 1.497389 0.440485 13 1 0 -0.224059 1.134769 0.202304 14 1 0 -1.890372 1.307399 -0.399936 15 1 0 -1.182904 2.566128 0.643440 16 7 0 -1.747542 0.769550 1.673143 17 8 0 -1.134979 -0.960717 3.216246 18 1 0 -1.370497 -1.879731 3.032947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.091235 1.785755 0.000000 4 H 1.089123 1.787589 1.793171 0.000000 5 C 2.498158 3.445853 2.717056 2.699235 0.000000 6 C 2.461597 2.688019 3.408506 2.662475 2.487589 7 H 3.404819 4.219922 3.688145 3.670397 1.094571 8 H 2.706885 3.692333 2.467127 3.061123 1.094681 9 H 2.689128 3.052065 3.676472 2.427417 2.664383 10 H 3.404592 3.672193 4.230911 3.664067 2.713136 11 H 2.666604 2.429416 3.668152 2.982259 3.436435 12 C 2.496548 2.725212 2.710102 3.431459 2.499770 13 H 3.248351 3.690014 3.239560 4.099533 2.424615 14 H 2.453056 2.463468 2.378109 3.526427 3.194321 15 H 3.189135 3.146770 3.620786 4.059973 3.253601 16 N 1.508283 2.125532 2.128489 2.121503 1.554979 17 O 2.869544 3.857240 3.229737 2.508882 1.370365 18 H 3.088706 4.141038 3.194379 2.611892 1.947872 6 7 8 9 10 6 C 0.000000 7 H 2.652583 0.000000 8 H 3.407705 1.796659 0.000000 9 H 1.088871 2.966801 3.662463 0.000000 10 H 1.090755 2.413919 3.675274 1.786791 0.000000 11 H 1.090120 3.651539 4.229316 1.795422 1.788562 12 C 2.498887 2.648924 2.646181 3.432485 2.689109 13 H 3.183671 2.303602 2.344333 4.036394 3.108233 14 H 3.256719 3.569090 3.066844 4.122510 3.655876 15 H 2.453331 3.162058 3.613272 3.526938 2.406705 16 N 1.513555 2.116302 2.129586 2.125832 2.129143 17 O 2.831041 2.036220 2.081279 2.438523 3.197244 18 H 3.658397 2.756443 2.192504 3.232570 4.125365 11 12 13 14 15 11 H 0.000000 12 C 2.743418 0.000000 13 H 3.651955 1.090833 0.000000 14 H 3.271044 1.088691 1.780195 0.000000 15 H 2.430000 1.088650 1.778419 1.781444 0.000000 16 N 2.126963 1.523925 2.148896 2.146471 2.146346 17 O 3.815985 3.708803 3.782153 4.334944 4.365806 18 H 4.563352 4.259929 4.291162 4.713040 5.050802 16 17 18 16 N 0.000000 17 O 2.397962 0.000000 18 H 3.001652 0.966258 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5271417 2.6792252 2.6613476 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.4167698557 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.005623 0.001781 -0.010739 Rot= 0.999999 -0.001060 -0.001238 0.000288 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.389347129 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224757 0.001036297 0.000124954 2 1 -0.000088527 -0.000212658 0.000109226 3 1 -0.000179629 0.000005637 0.000108715 4 1 -0.000261805 0.000070731 -0.000366820 5 6 -0.000359430 0.001922380 -0.003392019 6 6 0.000702615 -0.000926842 -0.001431851 7 1 -0.000417989 -0.000472623 0.000454233 8 1 0.000340794 -0.000101281 0.000445675 9 1 0.000024147 0.000336987 -0.000020571 10 1 -0.000207002 0.000062574 0.000080539 11 1 -0.000026946 -0.000079045 0.000305585 12 6 -0.000908402 -0.001133941 0.001810945 13 1 0.000180959 0.000503615 0.000034873 14 1 0.000449817 -0.000097224 -0.000247742 15 1 -0.000279566 0.000025786 -0.000437882 16 7 -0.000309885 0.000054402 0.000286078 17 8 0.000718393 -0.001142343 0.002662514 18 1 -0.000602304 0.000147548 -0.000526450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392019 RMS 0.000847788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194932 RMS 0.000420315 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= -1.94D-04 DEPred=-1.13D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3414D-01 Trust test= 1.72D+00 RLast= 2.11D-01 DXMaxT set to 6.34D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00041 0.00230 0.00237 0.00288 0.00971 Eigenvalues --- 0.04560 0.04850 0.05457 0.05787 0.05822 Eigenvalues --- 0.05834 0.05871 0.05887 0.05904 0.05936 Eigenvalues --- 0.06567 0.11737 0.13602 0.14278 0.14538 Eigenvalues --- 0.15799 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16365 0.16740 Eigenvalues --- 0.26090 0.29809 0.30509 0.30968 0.31852 Eigenvalues --- 0.31859 0.31885 0.31892 0.31905 0.31926 Eigenvalues --- 0.31926 0.31927 0.31936 0.32078 0.33951 Eigenvalues --- 0.39172 0.54683 0.67885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.85832827D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08380 0.01524 -1.09904 Iteration 1 RMS(Cart)= 0.08505334 RMS(Int)= 0.04077768 Iteration 2 RMS(Cart)= 0.04361486 RMS(Int)= 0.00224201 Iteration 3 RMS(Cart)= 0.00224832 RMS(Int)= 0.00018690 Iteration 4 RMS(Cart)= 0.00000505 RMS(Int)= 0.00018687 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00012 0.00587 0.00370 0.00956 2.06973 R2 2.06214 -0.00011 0.00496 0.00326 0.00821 2.07035 R3 2.05814 -0.00026 0.00759 0.00351 0.01110 2.06924 R4 2.85024 -0.00100 0.00038 -0.00924 -0.00886 2.84138 R5 2.06844 -0.00051 0.00514 -0.00050 0.00463 2.07307 R6 2.06865 -0.00026 0.00642 0.00412 0.01054 2.07919 R7 2.93848 -0.00055 0.04341 0.05446 0.09787 3.03636 R8 2.58961 0.00219 -0.02998 -0.01949 -0.04947 2.54015 R9 2.05767 -0.00020 0.00713 0.00338 0.01050 2.06817 R10 2.06123 -0.00014 0.00528 0.00315 0.00843 2.06966 R11 2.06003 -0.00011 0.00531 0.00335 0.00866 2.06869 R12 2.86021 -0.00126 0.00430 -0.00545 -0.00115 2.85905 R13 2.06137 -0.00001 0.00446 0.00318 0.00763 2.06901 R14 2.05733 -0.00007 0.00490 0.00292 0.00782 2.06515 R15 2.05725 -0.00007 0.00485 0.00279 0.00764 2.06489 R16 2.87980 -0.00146 0.00313 -0.00662 -0.00349 2.87631 R17 1.82596 0.00011 -0.00172 -0.00166 -0.00338 1.82258 A1 1.91800 -0.00016 -0.00183 -0.00331 -0.00515 1.91285 A2 1.92371 -0.00034 -0.00237 -0.00889 -0.01126 1.91244 A3 1.89720 0.00017 0.00302 0.00423 0.00724 1.90444 A4 1.93131 -0.00027 0.00050 0.00026 0.00073 1.93204 A5 1.90018 0.00016 0.00058 0.00273 0.00329 1.90347 A6 1.89278 0.00046 0.00022 0.00533 0.00553 1.89831 A7 1.92517 -0.00001 0.00760 0.00165 0.00812 1.93330 A8 1.82702 0.00032 -0.01537 -0.01992 -0.03548 1.79154 A9 1.93558 -0.00066 0.00781 -0.01409 -0.00607 1.92951 A10 1.84409 0.00011 -0.01695 -0.01224 -0.02967 1.81442 A11 2.00255 -0.00032 0.01334 0.01441 0.02783 2.03039 A12 1.91905 0.00067 -0.00001 0.02776 0.02784 1.94689 A13 1.92202 -0.00021 0.00026 -0.00053 -0.00028 1.92174 A14 1.93676 -0.00032 0.00211 -0.00215 -0.00004 1.93672 A15 1.89266 0.00030 -0.00192 0.00154 -0.00038 1.89227 A16 1.92322 -0.00017 -0.00107 -0.00243 -0.00351 1.91971 A17 1.89527 0.00018 -0.00115 -0.00005 -0.00120 1.89406 A18 1.89294 0.00024 0.00172 0.00381 0.00552 1.89846 A19 1.91162 -0.00031 0.00266 -0.00116 0.00150 1.91312 A20 1.90885 -0.00032 0.00221 -0.00213 0.00007 1.90892 A21 1.90976 0.00029 -0.00231 -0.00033 -0.00264 1.90712 A22 1.91646 -0.00035 0.00182 -0.00420 -0.00238 1.91408 A23 1.90862 0.00039 -0.00201 0.00503 0.00302 1.91163 A24 1.90849 0.00031 -0.00238 0.00281 0.00043 1.90892 A25 1.90710 0.00015 -0.01123 -0.00299 -0.01425 1.89285 A26 1.90409 0.00008 0.00161 0.00457 0.00570 1.90978 A27 1.93454 -0.00015 0.00982 0.00181 0.01151 1.94604 A28 1.89048 0.00006 -0.01187 -0.00538 -0.01726 1.87322 A29 1.89473 -0.00007 0.00198 -0.00065 0.00150 1.89624 A30 1.93223 -0.00007 0.00909 0.00235 0.01130 1.94353 A31 1.95094 -0.00070 0.01556 0.01113 0.02669 1.97763 D1 3.13196 0.00008 0.00219 0.05496 0.05716 -3.09407 D2 1.06810 -0.00013 0.02226 0.06053 0.08282 1.15092 D3 -1.06389 0.00000 0.00364 0.05337 0.05696 -1.00693 D4 -1.06218 0.00009 0.00209 0.05504 0.05714 -1.00504 D5 -3.12604 -0.00013 0.02216 0.06061 0.08280 -3.04324 D6 1.02516 0.00000 0.00354 0.05345 0.05694 1.08210 D7 1.04035 0.00013 0.00317 0.06012 0.06330 1.10364 D8 -1.02352 -0.00009 0.02323 0.06568 0.08896 -0.93456 D9 3.12768 0.00004 0.00461 0.05852 0.06309 -3.09241 D10 -3.13648 0.00003 0.02005 0.04026 0.06059 -3.07589 D11 -1.06413 0.00025 0.00841 0.04093 0.04983 -1.01430 D12 1.03497 0.00016 0.01361 0.04025 0.05425 1.08922 D13 1.11364 -0.00015 0.02605 0.05253 0.07807 1.19171 D14 -3.09719 0.00007 0.01441 0.05320 0.06731 -3.02988 D15 -0.99809 -0.00002 0.01961 0.05252 0.07173 -0.92636 D16 -1.05652 -0.00023 0.02056 0.02643 0.04690 -1.00962 D17 1.01583 -0.00001 0.00891 0.02711 0.03614 1.05197 D18 3.11493 -0.00010 0.01411 0.02643 0.04056 -3.12769 D19 -2.32427 0.00001 -0.14002 -0.20663 -0.34675 -2.67102 D20 -0.12868 -0.00081 -0.11298 -0.20469 -0.31783 -0.44652 D21 1.94668 -0.00039 -0.12585 -0.19065 -0.31625 1.63043 D22 1.07674 0.00016 0.00284 0.01889 0.02169 1.09843 D23 -0.99752 -0.00010 0.02241 0.02298 0.04538 -0.95213 D24 -3.07307 -0.00002 0.02189 0.02571 0.04764 -3.02542 D25 -3.11805 0.00019 0.00137 0.01910 0.02044 -3.09761 D26 1.09088 -0.00008 0.02094 0.02320 0.04413 1.13501 D27 -0.98467 0.00001 0.02042 0.02593 0.04640 -0.93828 D28 -1.02805 0.00023 0.00041 0.01835 0.01872 -1.00933 D29 -3.10231 -0.00004 0.01998 0.02244 0.04241 -3.05990 D30 1.10533 0.00005 0.01946 0.02517 0.04467 1.15000 D31 -2.16943 -0.00032 -0.07139 -0.21721 -0.28858 -2.45801 D32 -0.07470 -0.00027 -0.07798 -0.22021 -0.29819 -0.37289 D33 1.99828 -0.00028 -0.08588 -0.22579 -0.31170 1.68658 D34 -0.07560 -0.00029 -0.07077 -0.21577 -0.28653 -0.36212 D35 2.01913 -0.00024 -0.07736 -0.21877 -0.29613 1.72300 D36 -2.19107 -0.00024 -0.08527 -0.22435 -0.30965 -2.50072 D37 2.02338 -0.00029 -0.07124 -0.21611 -0.28733 1.73605 D38 -2.16508 -0.00024 -0.07783 -0.21911 -0.29693 -2.46201 D39 -0.09210 -0.00025 -0.08573 -0.22469 -0.31045 -0.40255 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.511330 0.001800 NO RMS Displacement 0.120162 0.001200 NO Predicted change in Energy=-6.030306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072838 0.118000 1.408431 2 1 0 -3.793159 0.873039 1.075822 3 1 0 -2.945925 -0.638558 0.626247 4 1 0 -3.425664 -0.341440 2.337648 5 6 0 -0.686694 -0.349424 2.086432 6 6 0 -1.883088 1.728335 2.841623 7 1 0 0.210311 0.237710 2.319057 8 1 0 -0.543324 -0.932060 1.164180 9 1 0 -2.140658 1.143892 3.730363 10 1 0 -0.924246 2.236387 2.989956 11 1 0 -2.663918 2.461365 2.615019 12 6 0 -1.232513 1.501497 0.431598 13 1 0 -0.149454 1.359654 0.356709 14 1 0 -1.718350 1.093090 -0.458030 15 1 0 -1.453488 2.568413 0.514258 16 7 0 -1.749014 0.781546 1.669183 17 8 0 -1.095140 -1.035555 3.167746 18 1 0 -1.579500 -1.840269 2.948595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095251 0.000000 3 H 1.095582 1.790210 0.000000 4 H 1.094996 1.789474 1.802033 0.000000 5 C 2.524253 3.487961 2.705525 2.750478 0.000000 6 C 2.462260 2.738240 3.411700 2.630114 2.513713 7 H 3.409198 4.239935 3.687177 3.681857 1.097022 8 H 2.749677 3.718551 2.479517 3.167608 1.100258 9 H 2.704215 3.138583 3.668939 2.407717 2.654527 10 H 3.406646 3.708543 4.235519 3.650725 2.749401 11 H 2.667289 2.483364 3.693815 2.917689 3.476975 12 C 2.501012 2.714202 2.748364 3.440836 2.542106 13 H 3.345743 3.745732 3.447572 4.189438 2.490284 14 H 2.503820 2.589587 2.383527 3.576117 3.101524 15 H 3.070239 2.943418 3.539008 3.959984 3.401981 16 N 1.503593 2.130487 2.130025 2.125817 1.606771 17 O 2.887415 3.911289 3.168947 2.569474 1.344189 18 H 2.904648 3.971096 2.950343 2.455212 1.939857 6 7 8 9 10 6 C 0.000000 7 H 2.622471 0.000000 8 H 3.418550 1.808332 0.000000 9 H 1.094429 2.887907 3.666926 0.000000 10 H 1.095216 2.394167 3.676631 1.794828 0.000000 11 H 1.094705 3.646015 4.256429 1.803754 1.793781 12 C 2.506576 2.690984 2.633221 3.440124 2.679606 13 H 3.052247 2.288885 2.461522 3.923390 2.881485 14 H 3.364281 3.487638 2.848418 4.209936 3.718379 15 H 2.511357 3.384922 3.674793 3.583963 2.553315 16 N 1.512945 2.134724 2.155263 2.129118 2.131021 17 O 2.892457 2.011388 2.080742 2.481861 3.281222 18 H 3.583092 2.813848 2.254471 3.135486 4.129188 11 12 13 14 15 11 H 0.000000 12 C 2.781653 0.000000 13 H 3.554752 1.094872 0.000000 14 H 3.494268 1.092828 1.787818 0.000000 15 H 2.426890 1.092691 1.785056 1.786638 0.000000 16 N 2.133881 1.522077 2.148346 2.150125 2.148041 17 O 3.872340 3.733900 3.812253 4.250385 4.489766 18 H 4.448741 4.197984 4.359175 4.497663 5.037693 16 17 18 16 N 0.000000 17 O 2.444401 0.000000 18 H 2.922250 0.964467 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990904 2.6394396 2.6182889 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1797443212 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.025738 0.003439 -0.051915 Rot= 0.999968 -0.005211 -0.005591 0.002214 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.389590225 A.U. after 14 cycles NFock= 14 Conv=0.35D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001941767 0.001634236 -0.001045921 2 1 0.001896073 -0.002064272 0.001054377 3 1 -0.000574695 0.001935621 0.001857195 4 1 0.000962727 0.001458818 -0.003363881 5 6 0.000913873 0.015804812 -0.019982221 6 6 0.001249292 0.000717295 -0.001685711 7 1 -0.001717296 -0.003719699 0.000437714 8 1 -0.000425209 0.000331807 0.003576218 9 1 0.000923004 0.002234536 -0.002857035 10 1 -0.002765589 -0.001035379 -0.000152179 11 1 0.001782798 -0.002117298 0.000961056 12 6 -0.001123490 -0.001974397 0.002648873 13 1 -0.002140592 0.001334736 0.000974026 14 1 0.001746847 -0.000172159 0.002011688 15 1 -0.000662719 -0.002369109 -0.000278944 16 7 0.004962101 -0.006168418 0.004885948 17 8 -0.003114403 -0.003197712 0.013282106 18 1 0.000029047 -0.002633417 -0.002323308 ------------------------------------------------------------------- Cartesian Forces: Max 0.019982221 RMS 0.004477497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012728864 RMS 0.002274811 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.43D-04 DEPred=-6.03D-04 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.11D+00 DXMaxT set to 6.34D-01 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00231 0.00236 0.00296 0.01186 Eigenvalues --- 0.04417 0.04872 0.05367 0.05781 0.05800 Eigenvalues --- 0.05830 0.05838 0.05854 0.05909 0.06090 Eigenvalues --- 0.06700 0.11858 0.13678 0.14308 0.14481 Eigenvalues --- 0.15767 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16023 0.16391 0.16839 Eigenvalues --- 0.26137 0.29860 0.30396 0.30980 0.31852 Eigenvalues --- 0.31856 0.31883 0.31890 0.31906 0.31926 Eigenvalues --- 0.31926 0.31927 0.31939 0.32157 0.34013 Eigenvalues --- 0.38545 0.54829 0.77612 RFO step: Lambda=-5.95986238D-04 EMin= 8.08559680D-04 Quartic linear search produced a step of -0.31859. Iteration 1 RMS(Cart)= 0.01328141 RMS(Int)= 0.00035893 Iteration 2 RMS(Cart)= 0.00033506 RMS(Int)= 0.00004112 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06973 -0.00299 -0.00305 0.00098 -0.00207 2.06766 R2 2.07035 -0.00273 -0.00262 0.00082 -0.00180 2.06855 R3 2.06924 -0.00378 -0.00354 0.00140 -0.00214 2.06711 R4 2.84138 -0.00135 0.00282 -0.00277 0.00006 2.84144 R5 2.07307 -0.00330 -0.00148 -0.00042 -0.00189 2.07118 R6 2.07919 -0.00323 -0.00336 0.00147 -0.00189 2.07730 R7 3.03636 -0.00879 -0.03118 0.01545 -0.01573 3.02062 R8 2.54015 0.01273 0.01576 -0.00179 0.01397 2.55412 R9 2.06817 -0.00373 -0.00335 0.00114 -0.00220 2.06597 R10 2.06966 -0.00292 -0.00269 0.00074 -0.00194 2.06771 R11 2.06869 -0.00289 -0.00276 0.00086 -0.00190 2.06679 R12 2.85905 -0.00312 0.00037 -0.00250 -0.00213 2.85692 R13 2.06901 -0.00236 -0.00243 0.00090 -0.00153 2.06747 R14 2.06515 -0.00235 -0.00249 0.00112 -0.00137 2.06377 R15 2.06489 -0.00220 -0.00243 0.00129 -0.00114 2.06374 R16 2.87631 -0.00660 0.00111 -0.00650 -0.00539 2.87092 R17 1.82258 0.00271 0.00108 0.00028 0.00135 1.82393 A1 1.91285 -0.00014 0.00164 -0.00140 0.00025 1.91310 A2 1.91244 -0.00022 0.00359 -0.00343 0.00016 1.91260 A3 1.90444 -0.00009 -0.00231 0.00194 -0.00036 1.90407 A4 1.93204 -0.00026 -0.00023 -0.00014 -0.00036 1.93168 A5 1.90347 0.00029 -0.00105 0.00124 0.00019 1.90366 A6 1.89831 0.00043 -0.00176 0.00188 0.00012 1.89843 A7 1.93330 -0.00026 -0.00259 0.00301 0.00065 1.93394 A8 1.79154 0.00213 0.01130 -0.00288 0.00847 1.80001 A9 1.92951 -0.00134 0.00193 -0.00330 -0.00144 1.92807 A10 1.81442 0.00145 0.00945 -0.00310 0.00648 1.82089 A11 2.03039 -0.00119 -0.00887 0.00302 -0.00589 2.02450 A12 1.94689 -0.00020 -0.00887 0.00265 -0.00624 1.94065 A13 1.92174 -0.00035 0.00009 -0.00056 -0.00047 1.92127 A14 1.93672 -0.00037 0.00001 -0.00112 -0.00111 1.93561 A15 1.89227 0.00027 0.00012 0.00032 0.00045 1.89272 A16 1.91971 -0.00024 0.00112 -0.00103 0.00009 1.91980 A17 1.89406 0.00061 0.00038 0.00072 0.00111 1.89517 A18 1.89846 0.00012 -0.00176 0.00175 -0.00001 1.89846 A19 1.91312 0.00027 -0.00048 0.00099 0.00052 1.91363 A20 1.90892 0.00020 -0.00002 0.00058 0.00056 1.90948 A21 1.90712 0.00000 0.00084 -0.00101 -0.00017 1.90694 A22 1.91408 0.00045 0.00076 -0.00004 0.00071 1.91479 A23 1.91163 -0.00038 -0.00096 0.00006 -0.00090 1.91073 A24 1.90892 -0.00053 -0.00014 -0.00058 -0.00072 1.90820 A25 1.89285 0.00109 0.00454 -0.00013 0.00439 1.89724 A26 1.90978 0.00011 -0.00182 0.00350 0.00175 1.91154 A27 1.94604 -0.00065 -0.00367 -0.00045 -0.00409 1.94196 A28 1.87322 0.00083 0.00550 -0.00053 0.00495 1.87817 A29 1.89624 -0.00083 -0.00048 -0.00223 -0.00274 1.89350 A30 1.94353 -0.00045 -0.00360 -0.00021 -0.00378 1.93975 A31 1.97763 -0.00319 -0.00850 0.00054 -0.00796 1.96967 D1 -3.09407 0.00071 -0.01821 0.02190 0.00370 -3.09037 D2 1.15092 -0.00095 -0.02639 0.02068 -0.00571 1.14520 D3 -1.00693 0.00000 -0.01815 0.01879 0.00065 -1.00628 D4 -1.00504 0.00066 -0.01820 0.02210 0.00390 -1.00114 D5 -3.04324 -0.00100 -0.02638 0.02087 -0.00552 -3.04876 D6 1.08210 -0.00005 -0.01814 0.01898 0.00085 1.08295 D7 1.10364 0.00078 -0.02017 0.02381 0.00365 1.10729 D8 -0.93456 -0.00088 -0.02834 0.02259 -0.00577 -0.94033 D9 -3.09241 0.00007 -0.02010 0.02069 0.00060 -3.09181 D10 -3.07589 -0.00009 -0.01930 0.02669 0.00731 -3.06857 D11 -1.01430 0.00107 -0.01587 0.03047 0.01449 -0.99981 D12 1.08922 0.00054 -0.01728 0.02865 0.01128 1.10050 D13 1.19171 -0.00115 -0.02487 0.02564 0.00087 1.19259 D14 -3.02988 0.00001 -0.02144 0.02941 0.00805 -3.02184 D15 -0.92636 -0.00052 -0.02285 0.02760 0.00484 -0.92152 D16 -1.00962 -0.00054 -0.01494 0.02243 0.00750 -1.00212 D17 1.05197 0.00061 -0.01151 0.02620 0.01467 1.06664 D18 -3.12769 0.00008 -0.01292 0.02439 0.01147 -3.11623 D19 -2.67102 0.00220 0.11047 -0.04428 0.06620 -2.60482 D20 -0.44652 -0.00040 0.10126 -0.04049 0.06083 -0.38568 D21 1.63043 0.00052 0.10075 -0.04034 0.06033 1.69077 D22 1.09843 0.00100 -0.00691 0.00861 0.00171 1.10014 D23 -0.95213 -0.00082 -0.01446 0.00719 -0.00727 -0.95940 D24 -3.02542 -0.00006 -0.01518 0.01036 -0.00483 -3.03026 D25 -3.09761 0.00108 -0.00651 0.00855 0.00204 -3.09556 D26 1.13501 -0.00073 -0.01406 0.00713 -0.00694 1.12807 D27 -0.93828 0.00002 -0.01478 0.01029 -0.00450 -0.94278 D28 -1.00933 0.00122 -0.00596 0.00874 0.00279 -1.00654 D29 -3.05990 -0.00060 -0.01351 0.00732 -0.00619 -3.06609 D30 1.15000 0.00016 -0.01423 0.01049 -0.00375 1.14625 D31 -2.45801 -0.00120 0.09194 -0.11205 -0.02012 -2.47813 D32 -0.37289 -0.00078 0.09500 -0.11393 -0.01893 -0.39182 D33 1.68658 -0.00055 0.09930 -0.11609 -0.01678 1.66979 D34 -0.36212 -0.00110 0.09128 -0.11142 -0.02014 -0.38226 D35 1.72300 -0.00068 0.09434 -0.11329 -0.01895 1.70405 D36 -2.50072 -0.00045 0.09865 -0.11546 -0.01681 -2.51752 D37 1.73605 -0.00111 0.09154 -0.11180 -0.02026 1.71579 D38 -2.46201 -0.00069 0.09460 -0.11367 -0.01907 -2.48108 D39 -0.40255 -0.00046 0.09890 -0.11584 -0.01693 -0.41947 Item Value Threshold Converged? Maximum Force 0.012729 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.059666 0.001800 NO RMS Displacement 0.013205 0.001200 NO Predicted change in Energy=-4.353037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075323 0.122752 1.410093 2 1 0 -3.791067 0.880439 1.077224 3 1 0 -2.950763 -0.633504 0.628571 4 1 0 -3.431018 -0.335257 2.337590 5 6 0 -0.691128 -0.344722 2.084233 6 6 0 -1.880140 1.733468 2.839407 7 1 0 0.207060 0.234617 2.326897 8 1 0 -0.542883 -0.927964 1.164328 9 1 0 -2.141621 1.155920 3.730075 10 1 0 -0.920500 2.237959 2.987136 11 1 0 -2.657076 2.467797 2.608519 12 6 0 -1.234405 1.496719 0.435818 13 1 0 -0.149827 1.368975 0.369932 14 1 0 -1.708441 1.074594 -0.452882 15 1 0 -1.470678 2.560412 0.509204 16 7 0 -1.749089 0.780703 1.672938 17 8 0 -1.111836 -1.039267 3.164688 18 1 0 -1.547926 -1.868016 2.931065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094158 0.000000 3 H 1.094630 1.788693 0.000000 4 H 1.093865 1.787757 1.800095 0.000000 5 C 2.521386 3.482056 2.703387 2.751596 0.000000 6 C 2.462886 2.735798 3.411244 2.633755 2.510560 7 H 3.409851 4.238371 3.689146 3.682456 1.096020 8 H 2.752755 3.718684 2.484277 3.173195 1.099260 9 H 2.705836 3.135950 3.670978 2.413539 2.657941 10 H 3.406528 3.705507 4.234395 3.653225 2.745558 11 H 2.666531 2.480021 3.691139 2.920530 3.471324 12 C 2.495191 2.706977 2.742424 3.434819 2.530480 13 H 3.345674 3.741331 3.452833 4.188353 2.483665 14 H 2.499009 2.591573 2.372868 3.569550 3.079990 15 H 3.054288 2.920473 3.522215 3.945989 3.395323 16 N 1.503624 2.129436 2.129485 2.125092 1.598445 17 O 2.878224 3.901418 3.158827 2.560924 1.351581 18 H 2.934187 4.002801 2.965376 2.499520 1.942074 6 7 8 9 10 6 C 0.000000 7 H 2.620234 0.000000 8 H 3.417216 1.807090 0.000000 9 H 1.093262 2.886868 3.671729 0.000000 10 H 1.094186 2.391796 3.672642 1.792736 0.000000 11 H 1.093699 3.642757 4.252845 1.801278 1.792170 12 C 2.500053 2.692007 2.624503 3.433848 2.675294 13 H 3.037293 2.289946 2.462009 3.911930 2.863360 14 H 3.361958 3.478775 2.825621 4.206113 3.715911 15 H 2.506261 3.395311 3.668618 3.577258 2.558676 16 N 1.511815 2.133633 2.152478 2.127600 2.130087 17 O 2.895542 2.015976 2.082675 2.489773 3.287605 18 H 3.617935 2.804649 2.239457 3.183564 4.154015 11 12 13 14 15 11 H 0.000000 12 C 2.772655 0.000000 13 H 3.536238 1.094060 0.000000 14 H 3.494724 1.092102 1.786885 0.000000 15 H 2.413140 1.092087 1.784255 1.785999 0.000000 16 N 2.132144 1.519225 2.145117 2.146424 2.144564 17 O 3.872543 3.727329 3.812578 4.232158 4.487544 18 H 4.487039 4.200714 4.358003 4.487295 5.048005 16 17 18 16 N 0.000000 17 O 2.437971 0.000000 18 H 2.939228 0.965183 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5055196 2.6454089 2.6269912 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.4043596535 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.005608 -0.005711 0.001696 Rot= 0.999999 -0.000107 0.000254 0.001158 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390344634 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001879595 0.001359390 -0.000319687 2 1 0.001590228 -0.001487221 0.000758255 3 1 -0.000415795 0.001550312 0.001465284 4 1 0.000936067 0.001077838 -0.002768561 5 6 -0.000953643 0.012177706 -0.014828898 6 6 0.001076425 0.000284931 -0.001078051 7 1 -0.001391057 -0.002774119 0.000203495 8 1 -0.000283606 0.000379482 0.003099139 9 1 0.000744706 0.001686955 -0.002212731 10 1 -0.002143473 -0.000748651 -0.000197348 11 1 0.001332933 -0.001720435 0.000762617 12 6 -0.000834039 -0.001403187 0.001932436 13 1 -0.001630946 0.001425322 0.000837568 14 1 0.001654298 -0.000210748 0.001498149 15 1 -0.000660696 -0.001966437 -0.000459933 16 7 0.004817599 -0.005767230 0.003847594 17 8 -0.001945951 -0.002186935 0.009195404 18 1 -0.000013458 -0.001676974 -0.001734731 ------------------------------------------------------------------- Cartesian Forces: Max 0.014828898 RMS 0.003406400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008558781 RMS 0.001748186 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.54D-04 DEPred=-4.35D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.0665D+00 3.9081D-01 Trust test= 1.73D+00 RLast= 1.30D-01 DXMaxT set to 6.34D-01 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00232 0.00236 0.00298 0.00826 Eigenvalues --- 0.04430 0.04894 0.05387 0.05700 0.05795 Eigenvalues --- 0.05809 0.05840 0.05852 0.05886 0.05903 Eigenvalues --- 0.06670 0.10721 0.13655 0.14302 0.14482 Eigenvalues --- 0.15759 0.15924 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16041 0.16130 0.16780 Eigenvalues --- 0.25510 0.27301 0.30271 0.30958 0.31852 Eigenvalues --- 0.31856 0.31882 0.31891 0.31907 0.31925 Eigenvalues --- 0.31926 0.31927 0.31932 0.32071 0.33626 Eigenvalues --- 0.36243 0.46963 0.55740 RFO step: Lambda=-1.70081931D-03 EMin= 6.66755403D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07241570 RMS(Int)= 0.01839205 Iteration 2 RMS(Cart)= 0.02000601 RMS(Int)= 0.00051720 Iteration 3 RMS(Cart)= 0.00052161 RMS(Int)= 0.00009125 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06766 -0.00230 -0.00413 -0.00189 -0.00603 2.06163 R2 2.06855 -0.00216 -0.00360 -0.00224 -0.00584 2.06271 R3 2.06711 -0.00310 -0.00427 -0.00337 -0.00764 2.05947 R4 2.84144 -0.00115 0.00011 -0.00418 -0.00406 2.83737 R5 2.07118 -0.00256 -0.00379 -0.00385 -0.00764 2.06354 R6 2.07730 -0.00283 -0.00377 -0.00353 -0.00731 2.07000 R7 3.02062 -0.00825 -0.03147 -0.00287 -0.03434 2.98629 R8 2.55412 0.00856 0.02794 0.00708 0.03502 2.58914 R9 2.06597 -0.00287 -0.00441 -0.00240 -0.00681 2.05916 R10 2.06771 -0.00225 -0.00389 -0.00211 -0.00600 2.06171 R11 2.06679 -0.00226 -0.00380 -0.00221 -0.00601 2.06078 R12 2.85692 -0.00250 -0.00427 -0.00634 -0.01061 2.84631 R13 2.06747 -0.00183 -0.00307 -0.00147 -0.00454 2.06294 R14 2.06377 -0.00186 -0.00275 -0.00086 -0.00361 2.06016 R15 2.06374 -0.00180 -0.00228 -0.00071 -0.00300 2.06075 R16 2.87092 -0.00462 -0.01078 -0.01613 -0.02691 2.84401 R17 1.82393 0.00186 0.00271 0.00180 0.00450 1.82844 A1 1.91310 -0.00002 0.00049 -0.00177 -0.00128 1.91182 A2 1.91260 0.00001 0.00032 -0.00048 -0.00016 1.91244 A3 1.90407 -0.00029 -0.00072 -0.00096 -0.00168 1.90239 A4 1.93168 -0.00020 -0.00072 0.00000 -0.00073 1.93095 A5 1.90366 0.00019 0.00039 0.00126 0.00164 1.90530 A6 1.89843 0.00031 0.00024 0.00198 0.00221 1.90065 A7 1.93394 -0.00025 0.00130 0.00320 0.00400 1.93795 A8 1.80001 0.00156 0.01694 0.00282 0.01963 1.81964 A9 1.92807 -0.00103 -0.00288 -0.00816 -0.01096 1.91711 A10 1.82089 0.00116 0.01295 0.00408 0.01686 1.83775 A11 2.02450 -0.00091 -0.01178 -0.00257 -0.01430 2.01019 A12 1.94065 -0.00011 -0.01247 0.00206 -0.01036 1.93029 A13 1.92127 -0.00022 -0.00093 0.00032 -0.00062 1.92065 A14 1.93561 -0.00028 -0.00222 -0.00241 -0.00463 1.93099 A15 1.89272 0.00019 0.00090 -0.00001 0.00088 1.89360 A16 1.91980 -0.00015 0.00018 -0.00134 -0.00117 1.91862 A17 1.89517 0.00043 0.00221 0.00213 0.00434 1.89951 A18 1.89846 0.00005 -0.00001 0.00145 0.00144 1.89990 A19 1.91363 0.00010 0.00103 0.00376 0.00479 1.91843 A20 1.90948 -0.00002 0.00112 0.00045 0.00156 1.91104 A21 1.90694 0.00014 -0.00034 -0.00197 -0.00232 1.90463 A22 1.91479 0.00022 0.00143 0.00114 0.00256 1.91735 A23 1.91073 -0.00015 -0.00180 -0.00062 -0.00243 1.90830 A24 1.90820 -0.00029 -0.00144 -0.00279 -0.00424 1.90396 A25 1.89724 0.00081 0.00879 0.00537 0.01397 1.91121 A26 1.91154 -0.00003 0.00350 0.00347 0.00664 1.91818 A27 1.94196 -0.00044 -0.00818 -0.00403 -0.01215 1.92981 A28 1.87817 0.00054 0.00991 0.00305 0.01276 1.89093 A29 1.89350 -0.00053 -0.00547 -0.00299 -0.00833 1.88517 A30 1.93975 -0.00028 -0.00756 -0.00447 -0.01197 1.92778 A31 1.96967 -0.00247 -0.01593 -0.00705 -0.02297 1.94670 D1 -3.09037 0.00046 0.00740 0.01399 0.02143 -3.06894 D2 1.14520 -0.00063 -0.01143 0.00528 -0.00618 1.13902 D3 -1.00628 0.00005 0.00130 0.01127 0.01257 -0.99371 D4 -1.00114 0.00037 0.00780 0.01202 0.01985 -0.98129 D5 -3.04876 -0.00072 -0.01103 0.00331 -0.00776 -3.05651 D6 1.08295 -0.00004 0.00170 0.00930 0.01099 1.09394 D7 1.10729 0.00044 0.00729 0.01397 0.02130 1.12859 D8 -0.94033 -0.00066 -0.01153 0.00526 -0.00630 -0.94663 D9 -3.09181 0.00002 0.00120 0.01125 0.01244 -3.07937 D10 -3.06857 -0.00004 0.01463 -0.03603 -0.02130 -3.08988 D11 -0.99981 0.00067 0.02898 -0.02727 0.00194 -0.99788 D12 1.10050 0.00034 0.02256 -0.03255 -0.00983 1.09067 D13 1.19259 -0.00083 0.00175 -0.04224 -0.04072 1.15187 D14 -3.02184 -0.00012 0.01610 -0.03348 -0.01748 -3.03932 D15 -0.92152 -0.00045 0.00968 -0.03877 -0.02925 -0.95077 D16 -1.00212 -0.00041 0.01500 -0.04302 -0.02809 -1.03020 D17 1.06664 0.00030 0.02935 -0.03426 -0.00485 1.06179 D18 -3.11623 -0.00003 0.02293 -0.03954 -0.01662 -3.13284 D19 -2.60482 0.00149 0.13240 -0.05673 0.07564 -2.52918 D20 -0.38568 -0.00054 0.12167 -0.06171 0.05995 -0.32573 D21 1.69077 0.00025 0.12067 -0.05656 0.06415 1.75491 D22 1.10014 0.00073 0.00343 0.04265 0.04611 1.14625 D23 -0.95940 -0.00052 -0.01454 0.03260 0.01802 -0.94138 D24 -3.03026 -0.00004 -0.00967 0.03693 0.02726 -3.00299 D25 -3.09556 0.00082 0.00409 0.04425 0.04837 -3.04719 D26 1.12807 -0.00043 -0.01387 0.03419 0.02029 1.14836 D27 -0.94278 0.00005 -0.00900 0.03852 0.02953 -0.91325 D28 -1.00654 0.00092 0.00558 0.04472 0.05033 -0.95621 D29 -3.06609 -0.00033 -0.01238 0.03466 0.02225 -3.04384 D30 1.14625 0.00015 -0.00751 0.03899 0.03149 1.17774 D31 -2.47813 -0.00121 -0.04023 -0.21791 -0.25812 -2.73625 D32 -0.39182 -0.00082 -0.03786 -0.21563 -0.25348 -0.64530 D33 1.66979 -0.00066 -0.03357 -0.21637 -0.24995 1.41984 D34 -0.38226 -0.00109 -0.04028 -0.21489 -0.25515 -0.63741 D35 1.70405 -0.00070 -0.03790 -0.21261 -0.25052 1.45354 D36 -2.51752 -0.00054 -0.03361 -0.21335 -0.24699 -2.76451 D37 1.71579 -0.00109 -0.04052 -0.21558 -0.25609 1.45970 D38 -2.48108 -0.00071 -0.03815 -0.21331 -0.25145 -2.73254 D39 -0.41947 -0.00055 -0.03386 -0.21405 -0.24793 -0.66740 Item Value Threshold Converged? Maximum Force 0.008559 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.384941 0.001800 NO RMS Displacement 0.089751 0.001200 NO Predicted change in Energy=-2.429853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086041 0.152231 1.409226 2 1 0 -3.778293 0.927700 1.078094 3 1 0 -2.979002 -0.600318 0.625852 4 1 0 -3.457334 -0.300386 2.328462 5 6 0 -0.706752 -0.352559 2.057511 6 6 0 -1.851707 1.730904 2.839987 7 1 0 0.210426 0.193584 2.287581 8 1 0 -0.589427 -0.952998 1.148887 9 1 0 -2.084677 1.159926 3.738356 10 1 0 -0.896660 2.244402 2.960442 11 1 0 -2.639332 2.455309 2.629948 12 6 0 -1.237954 1.487806 0.456270 13 1 0 -0.150789 1.567394 0.515081 14 1 0 -1.521556 0.924838 -0.433200 15 1 0 -1.674380 2.486410 0.417358 16 7 0 -1.747195 0.775476 1.680299 17 8 0 -1.125790 -1.044525 3.163312 18 1 0 -1.530200 -1.889571 2.921371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090969 0.000000 3 H 1.091541 1.782758 0.000000 4 H 1.089824 1.781749 1.793779 0.000000 5 C 2.517162 3.468816 2.697064 2.764387 0.000000 6 C 2.462289 2.731509 3.407020 2.639287 2.502800 7 H 3.411731 4.232217 3.682944 3.701100 1.091979 8 H 2.742697 3.702824 2.471441 3.168941 1.095394 9 H 2.728191 3.162161 3.685914 2.450408 2.647929 10 H 3.402476 3.685207 4.228344 3.665024 2.756004 11 H 2.644594 2.457453 3.669963 2.890307 3.456396 12 C 2.471297 2.674641 2.724016 3.410041 2.496616 13 H 3.379036 3.726255 3.565113 4.208348 2.524758 14 H 2.537532 2.716041 2.360474 3.588201 2.915354 15 H 2.902582 2.700482 3.357588 3.820665 3.418501 16 N 1.501474 2.123955 2.126503 2.121832 1.580276 17 O 2.889918 3.908142 3.173392 2.585887 1.370111 18 H 2.979292 4.048285 3.005098 2.567274 1.945951 6 7 8 9 10 6 C 0.000000 7 H 2.630759 0.000000 8 H 3.414161 1.803063 0.000000 9 H 1.089659 2.882024 3.661362 0.000000 10 H 1.091011 2.425744 3.687749 1.786792 0.000000 11 H 1.090519 3.654276 4.244079 1.792827 1.786229 12 C 2.473438 2.669553 2.618745 3.405369 2.638143 13 H 2.885316 2.271472 2.635619 3.780933 2.644703 14 H 3.387107 3.307134 2.626429 4.215952 3.694395 15 H 2.543888 3.508173 3.679916 3.599574 2.670335 16 N 1.506201 2.130649 2.147194 2.120683 2.126011 17 O 2.886953 2.021210 2.086617 2.471790 3.303135 18 H 3.635633 2.787652 2.214480 3.205361 4.182420 11 12 13 14 15 11 H 0.000000 12 C 2.761304 0.000000 13 H 3.384361 1.091660 0.000000 14 H 3.602033 1.090192 1.786369 0.000000 15 H 2.414053 1.090501 1.781984 1.784745 0.000000 16 N 2.125931 1.504987 2.129173 2.130751 2.127820 17 O 3.850211 3.708552 3.845240 4.119456 4.506519 18 H 4.493671 4.191516 4.432112 4.378826 5.043816 16 17 18 16 N 0.000000 17 O 2.428554 0.000000 18 H 2.947850 0.967567 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5341866 2.6617968 2.6501378 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2016214760 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.020372 -0.014623 -0.010935 Rot= 0.999992 -0.001131 -0.001461 0.003595 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393054856 A.U. after 12 cycles NFock= 12 Conv=0.74D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001593958 0.000786441 0.000655880 2 1 0.000362636 0.000066855 0.000080858 3 1 0.000037395 0.000161688 0.000168376 4 1 0.000410538 -0.000168050 -0.000365034 5 6 -0.005836269 0.004028150 -0.001410272 6 6 0.000438354 0.000003706 0.001030350 7 1 0.000227573 -0.000376548 -0.000082082 8 1 0.000182852 0.000296574 0.000855677 9 1 0.000101436 0.000230797 -0.000242391 10 1 -0.000095108 -0.000081199 -0.000117553 11 1 0.000035664 -0.000239452 -0.000071525 12 6 0.000082019 0.000326297 -0.000649280 13 1 -0.000399543 0.001300206 0.000300482 14 1 0.001166179 -0.000297019 -0.000026301 15 1 -0.000706150 -0.000716433 -0.000823054 16 7 0.005280253 -0.005533978 0.001706102 17 8 -0.000036839 -0.000099524 -0.001152111 18 1 0.000342966 0.000311487 0.000141879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005836269 RMS 0.001536720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006732580 RMS 0.000817167 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 Update second derivatives using D2CorX and points 7 8 DE= -2.71D-03 DEPred=-2.43D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.0665D+00 2.3418D+00 Trust test= 1.12D+00 RLast= 7.81D-01 DXMaxT set to 1.07D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00227 0.00246 0.00293 0.00882 Eigenvalues --- 0.04466 0.04968 0.05412 0.05658 0.05798 Eigenvalues --- 0.05832 0.05840 0.05868 0.05876 0.05912 Eigenvalues --- 0.06600 0.10058 0.13618 0.14290 0.14512 Eigenvalues --- 0.15707 0.15910 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16038 0.16255 0.16828 Eigenvalues --- 0.21908 0.27398 0.30541 0.30989 0.31848 Eigenvalues --- 0.31853 0.31888 0.31891 0.31910 0.31923 Eigenvalues --- 0.31926 0.31927 0.31929 0.32222 0.33825 Eigenvalues --- 0.35041 0.52098 0.57352 RFO step: Lambda=-9.68058868D-04 EMin= 5.21166344D-04 Quartic linear search produced a step of 0.81051. Iteration 1 RMS(Cart)= 0.07850801 RMS(Int)= 0.05132159 Iteration 2 RMS(Cart)= 0.05617034 RMS(Int)= 0.00390365 Iteration 3 RMS(Cart)= 0.00401654 RMS(Int)= 0.00009016 Iteration 4 RMS(Cart)= 0.00001381 RMS(Int)= 0.00008954 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06163 -0.00021 -0.00488 0.00160 -0.00328 2.05835 R2 2.06271 -0.00023 -0.00473 0.00148 -0.00325 2.05947 R3 2.05947 -0.00038 -0.00619 0.00221 -0.00399 2.05548 R4 2.83737 0.00025 -0.00329 0.00138 -0.00191 2.83547 R5 2.06354 -0.00001 -0.00619 0.00202 -0.00417 2.05937 R6 2.07000 -0.00085 -0.00592 0.00042 -0.00551 2.06449 R7 2.98629 -0.00673 -0.02783 -0.00916 -0.03699 2.94930 R8 2.58914 -0.00102 0.02838 -0.00821 0.02018 2.60931 R9 2.05916 -0.00034 -0.00552 0.00141 -0.00411 2.05505 R10 2.06171 -0.00014 -0.00486 0.00179 -0.00308 2.05864 R11 2.06078 -0.00017 -0.00487 0.00178 -0.00309 2.05769 R12 2.84631 0.00037 -0.00860 0.00359 -0.00501 2.84130 R13 2.06294 -0.00029 -0.00368 0.00077 -0.00291 2.06003 R14 2.06016 -0.00013 -0.00292 0.00194 -0.00099 2.05918 R15 2.06075 -0.00034 -0.00243 0.00118 -0.00125 2.05950 R16 2.84401 0.00131 -0.02181 0.00385 -0.01795 2.82606 R17 1.82844 -0.00045 0.00365 -0.00153 0.00212 1.83055 A1 1.91182 0.00019 -0.00104 0.00087 -0.00016 1.91165 A2 1.91244 0.00034 -0.00013 0.00130 0.00117 1.91361 A3 1.90239 -0.00039 -0.00136 -0.00031 -0.00168 1.90072 A4 1.93095 -0.00003 -0.00059 -0.00052 -0.00111 1.92984 A5 1.90530 -0.00004 0.00133 -0.00034 0.00099 1.90630 A6 1.90065 -0.00008 0.00180 -0.00102 0.00078 1.90143 A7 1.93795 -0.00023 0.00324 -0.00224 0.00048 1.93843 A8 1.81964 0.00030 0.01591 -0.00120 0.01457 1.83421 A9 1.91711 -0.00008 -0.00889 0.00098 -0.00788 1.90922 A10 1.83775 0.00028 0.01367 -0.00228 0.01123 1.84899 A11 2.01019 -0.00033 -0.01159 -0.00111 -0.01269 1.99751 A12 1.93029 0.00015 -0.00840 0.00586 -0.00248 1.92781 A13 1.92065 0.00002 -0.00050 0.00061 0.00010 1.92075 A14 1.93099 0.00003 -0.00375 0.00101 -0.00274 1.92825 A15 1.89360 0.00016 0.00071 0.00123 0.00194 1.89555 A16 1.91862 0.00015 -0.00095 0.00020 -0.00076 1.91786 A17 1.89951 -0.00012 0.00351 -0.00169 0.00182 1.90132 A18 1.89990 -0.00025 0.00116 -0.00142 -0.00026 1.89964 A19 1.91843 -0.00031 0.00388 -0.00004 0.00384 1.92227 A20 1.91104 -0.00031 0.00126 -0.00051 0.00074 1.91178 A21 1.90463 0.00041 -0.00188 0.00133 -0.00056 1.90407 A22 1.91735 -0.00031 0.00207 -0.00249 -0.00043 1.91692 A23 1.90830 0.00039 -0.00197 0.00224 0.00027 1.90856 A24 1.90396 0.00014 -0.00344 -0.00049 -0.00394 1.90002 A25 1.91121 0.00000 0.01132 -0.00299 0.00817 1.91938 A26 1.91818 -0.00017 0.00538 -0.00293 0.00210 1.92027 A27 1.92981 -0.00009 -0.00984 -0.00068 -0.01049 1.91932 A28 1.89093 -0.00006 0.01034 -0.00141 0.00877 1.89970 A29 1.88517 0.00027 -0.00675 0.00623 -0.00039 1.88478 A30 1.92778 0.00006 -0.00970 0.00187 -0.00781 1.91997 A31 1.94670 0.00003 -0.01862 0.00652 -0.01210 1.93460 D1 -3.06894 -0.00019 0.01737 -0.01818 -0.00077 -3.06971 D2 1.13902 -0.00001 -0.00501 -0.01286 -0.01790 1.12112 D3 -0.99371 0.00009 0.01018 -0.01279 -0.00262 -0.99634 D4 -0.98129 -0.00021 0.01609 -0.01751 -0.00138 -0.98267 D5 -3.05651 -0.00003 -0.00629 -0.01219 -0.01851 -3.07502 D6 1.09394 0.00007 0.00891 -0.01212 -0.00323 1.09070 D7 1.12859 -0.00032 0.01727 -0.01896 -0.00165 1.12694 D8 -0.94663 -0.00014 -0.00511 -0.01365 -0.01878 -0.96541 D9 -3.07937 -0.00004 0.01008 -0.01358 -0.00351 -3.08287 D10 -3.08988 0.00011 -0.01726 0.08117 0.06399 -3.02588 D11 -0.99788 -0.00014 0.00157 0.07503 0.07680 -0.92108 D12 1.09067 0.00006 -0.00797 0.08000 0.07218 1.16285 D13 1.15187 0.00013 -0.03300 0.08517 0.05196 1.20383 D14 -3.03932 -0.00012 -0.01417 0.07902 0.06476 -2.97455 D15 -0.95077 0.00007 -0.02370 0.08399 0.06014 -0.89062 D16 -1.03020 0.00026 -0.02276 0.08451 0.06169 -0.96851 D17 1.06179 0.00001 -0.00393 0.07837 0.07450 1.13629 D18 -3.13284 0.00021 -0.01347 0.08334 0.06987 -3.06297 D19 -2.52918 0.00045 0.06131 -0.00166 0.05957 -2.46961 D20 -0.32573 -0.00020 0.04859 -0.00475 0.04390 -0.28184 D21 1.75491 0.00005 0.05199 -0.00411 0.04791 1.80283 D22 1.14625 0.00003 0.03737 -0.02641 0.01098 1.15723 D23 -0.94138 0.00017 0.01461 -0.02021 -0.00564 -0.94702 D24 -3.00299 -0.00016 0.02210 -0.02799 -0.00589 -3.00888 D25 -3.04719 0.00008 0.03920 -0.02593 0.01330 -3.03389 D26 1.14836 0.00022 0.01644 -0.01973 -0.00332 1.14504 D27 -0.91325 -0.00011 0.02393 -0.02751 -0.00357 -0.91682 D28 -0.95621 0.00004 0.04080 -0.02753 0.01330 -0.94291 D29 -3.04384 0.00019 0.01803 -0.02132 -0.00332 -3.04716 D30 1.17774 -0.00015 0.02552 -0.02910 -0.00357 1.17417 D31 -2.73625 -0.00097 -0.20921 -0.15358 -0.36275 -3.09900 D32 -0.64530 -0.00086 -0.20545 -0.15377 -0.35921 -1.00451 D33 1.41984 -0.00073 -0.20259 -0.15068 -0.35330 1.06654 D34 -0.63741 -0.00086 -0.20680 -0.15146 -0.35824 -0.99565 D35 1.45354 -0.00075 -0.20304 -0.15166 -0.35470 1.09884 D36 -2.76451 -0.00062 -0.20018 -0.14857 -0.34879 -3.11330 D37 1.45970 -0.00092 -0.20756 -0.15345 -0.36099 1.09871 D38 -2.73254 -0.00081 -0.20381 -0.15364 -0.35745 -3.08998 D39 -0.66740 -0.00068 -0.20095 -0.15055 -0.35153 -1.01893 Item Value Threshold Converged? Maximum Force 0.006733 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.550834 0.001800 NO RMS Displacement 0.129025 0.001200 NO Predicted change in Energy=-2.350806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096957 0.185902 1.436768 2 1 0 -3.772119 0.980213 1.121092 3 1 0 -3.021382 -0.562762 0.648413 4 1 0 -3.465457 -0.263245 2.356332 5 6 0 -0.726154 -0.358825 2.044611 6 6 0 -1.805964 1.742150 2.839778 7 1 0 0.189594 0.158799 2.329348 8 1 0 -0.583843 -0.931493 1.125202 9 1 0 -2.035609 1.188945 3.747439 10 1 0 -0.841533 2.238911 2.939060 11 1 0 -2.582228 2.477866 2.635319 12 6 0 -1.246243 1.469478 0.463218 13 1 0 -0.243081 1.853193 0.649742 14 1 0 -1.230067 0.765718 -0.368552 15 1 0 -1.916437 2.297700 0.233795 16 7 0 -1.740162 0.773807 1.691455 17 8 0 -1.185028 -1.100872 3.114834 18 1 0 -1.543992 -1.949862 2.816982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089232 0.000000 3 H 1.089823 1.779833 0.000000 4 H 1.087715 1.779339 1.789945 0.000000 5 C 2.507371 3.453088 2.694259 2.758639 0.000000 6 C 2.461098 2.720330 3.404694 2.647497 2.492463 7 H 3.405708 4.222531 3.695478 3.679435 1.089772 8 H 2.767921 3.717491 2.510953 3.204049 1.092481 9 H 2.733451 3.155430 3.693804 2.467489 2.647619 10 H 3.399803 3.671194 4.224711 3.672238 2.749834 11 H 2.637152 2.439608 3.658698 2.893374 3.441041 12 C 2.453672 2.655604 2.704702 3.392804 2.472648 13 H 3.397628 3.665839 3.681819 4.216096 2.659331 14 H 2.660948 2.954163 2.451099 3.671611 2.709591 15 H 2.701936 2.442667 3.094358 3.669204 3.428258 16 N 1.500464 2.120559 2.125060 2.119948 1.560701 17 O 2.850818 3.872849 3.121696 2.545054 1.380788 18 H 2.979627 4.052892 2.968067 2.597865 1.948542 6 7 8 9 10 6 C 0.000000 7 H 2.598036 0.000000 8 H 3.403192 1.799141 0.000000 9 H 1.087484 2.832615 3.671513 0.000000 10 H 1.089383 2.400383 3.661687 1.783738 0.000000 11 H 1.088884 3.626939 4.230570 1.787993 1.783080 12 C 2.456760 2.694800 2.577141 3.389381 2.624045 13 H 2.692804 2.424718 2.845462 3.640070 2.397478 14 H 3.402714 3.108449 2.351474 4.215377 3.641642 15 H 2.666830 3.660820 3.605288 3.686357 2.911586 16 N 1.503549 2.123464 2.136765 2.118182 2.123813 17 O 2.923010 2.023201 2.085365 2.523280 3.361999 18 H 3.701365 2.773005 2.195696 3.310521 4.249021 11 12 13 14 15 11 H 0.000000 12 C 2.742212 0.000000 13 H 3.131189 1.090120 0.000000 14 H 3.712551 1.089671 1.787083 0.000000 15 H 2.498611 1.089839 1.780651 1.783507 0.000000 16 N 2.122209 1.495486 2.119313 2.122238 2.116151 17 O 3.871623 3.693441 3.961116 3.952235 4.515045 18 H 4.551452 4.161820 4.566457 4.197684 4.985314 16 17 18 16 N 0.000000 17 O 2.418388 0.000000 18 H 2.953586 0.968688 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5617096 2.6762240 2.6700360 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9395720901 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.044200 -0.031582 -0.028106 Rot= 0.999959 -0.003826 -0.002475 0.007816 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394260102 A.U. after 13 cycles NFock= 13 Conv=0.35D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001760299 -0.000418804 0.001009237 2 1 -0.000106190 0.000789132 -0.000239344 3 1 0.000230485 -0.000608787 -0.000816060 4 1 0.000255997 -0.000872033 0.000550691 5 6 -0.005766096 -0.002306614 0.005562861 6 6 -0.000707360 0.000499008 0.001585266 7 1 0.001611846 0.000990803 -0.000839752 8 1 0.000303344 -0.000214307 -0.000617292 9 1 -0.000496595 -0.000939630 0.001014601 10 1 0.000708506 0.000184019 0.000043222 11 1 -0.000653046 0.000681572 -0.000156407 12 6 0.001136648 0.002417462 -0.002352713 13 1 0.000647382 0.000070131 -0.000379186 14 1 -0.000038823 -0.000155050 -0.000772650 15 1 -0.000013820 0.000369513 -0.000416594 16 7 0.003094098 -0.003676237 0.000390289 17 8 0.001296316 0.001693306 -0.004639815 18 1 0.000257607 0.001496516 0.001073645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766096 RMS 0.001696083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048969 RMS 0.001013198 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.21D-03 DEPred=-2.35D-03 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.7936D+00 3.2803D+00 Trust test= 5.13D-01 RLast= 1.09D+00 DXMaxT set to 1.79D+00 ITU= 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00223 0.00277 0.00334 0.00852 Eigenvalues --- 0.04444 0.04975 0.05416 0.05613 0.05795 Eigenvalues --- 0.05830 0.05839 0.05846 0.05883 0.05911 Eigenvalues --- 0.06514 0.09616 0.13611 0.14297 0.14512 Eigenvalues --- 0.15648 0.15897 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16032 0.16268 0.16837 Eigenvalues --- 0.19709 0.27404 0.30479 0.30977 0.31845 Eigenvalues --- 0.31853 0.31886 0.31891 0.31917 0.31923 Eigenvalues --- 0.31926 0.31928 0.31938 0.32190 0.33991 Eigenvalues --- 0.34897 0.52032 0.57390 RFO step: Lambda=-6.72090393D-04 EMin= 1.89125836D-03 Quartic linear search produced a step of -0.18188. Iteration 1 RMS(Cart)= 0.06414478 RMS(Int)= 0.00240443 Iteration 2 RMS(Cart)= 0.00294527 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00071 0.00060 -0.00091 -0.00031 2.05804 R2 2.05947 0.00102 0.00059 0.00024 0.00083 2.06030 R3 2.05548 0.00074 0.00072 -0.00183 -0.00111 2.05438 R4 2.83547 0.00160 0.00035 0.00520 0.00555 2.84101 R5 2.05937 0.00161 0.00076 0.00192 0.00268 2.06205 R6 2.06449 0.00067 0.00100 -0.00220 -0.00120 2.06329 R7 2.94930 -0.00257 0.00673 -0.03415 -0.02742 2.92188 R8 2.60931 -0.00500 -0.00367 0.00338 -0.00029 2.60902 R9 2.05505 0.00143 0.00075 -0.00014 0.00061 2.05566 R10 2.05864 0.00071 0.00056 -0.00053 0.00003 2.05866 R11 2.05769 0.00096 0.00056 0.00001 0.00057 2.05826 R12 2.84130 0.00222 0.00091 0.00532 0.00623 2.84753 R13 2.06003 0.00055 0.00053 -0.00089 -0.00036 2.05967 R14 2.05918 0.00069 0.00018 0.00006 0.00024 2.05942 R15 2.05950 0.00038 0.00023 -0.00099 -0.00076 2.05873 R16 2.82606 0.00505 0.00327 0.00912 0.01238 2.83844 R17 1.83055 -0.00174 -0.00039 -0.00174 -0.00212 1.82843 A1 1.91165 0.00027 0.00003 0.00168 0.00170 1.91335 A2 1.91361 0.00056 -0.00021 0.00669 0.00648 1.92009 A3 1.90072 -0.00047 0.00030 -0.00366 -0.00335 1.89736 A4 1.92984 0.00004 0.00020 -0.00132 -0.00112 1.92872 A5 1.90630 -0.00022 -0.00018 -0.00195 -0.00214 1.90416 A6 1.90143 -0.00019 -0.00014 -0.00154 -0.00168 1.89974 A7 1.93843 -0.00043 -0.00009 -0.00924 -0.00930 1.92913 A8 1.83421 -0.00018 -0.00265 0.00611 0.00347 1.83768 A9 1.90922 0.00047 0.00143 -0.00190 -0.00048 1.90875 A10 1.84899 0.00017 -0.00204 0.00938 0.00734 1.85633 A11 1.99751 0.00068 0.00231 -0.00392 -0.00163 1.99587 A12 1.92781 -0.00082 0.00045 0.00083 0.00127 1.92907 A13 1.92075 0.00023 -0.00002 0.00115 0.00113 1.92188 A14 1.92825 0.00008 0.00050 -0.00073 -0.00023 1.92802 A15 1.89555 -0.00043 -0.00035 -0.00123 -0.00158 1.89396 A16 1.91786 0.00006 0.00014 0.00110 0.00124 1.91910 A17 1.90132 -0.00010 -0.00033 0.00021 -0.00012 1.90120 A18 1.89964 0.00015 0.00005 -0.00053 -0.00049 1.89915 A19 1.92227 -0.00042 -0.00070 -0.00199 -0.00269 1.91958 A20 1.91178 -0.00032 -0.00013 -0.00084 -0.00098 1.91080 A21 1.90407 0.00046 0.00010 0.00316 0.00325 1.90733 A22 1.91692 -0.00044 0.00008 -0.00326 -0.00318 1.91374 A23 1.90856 0.00028 -0.00005 0.00142 0.00137 1.90993 A24 1.90002 0.00047 0.00072 0.00160 0.00232 1.90233 A25 1.91938 -0.00019 -0.00149 0.00192 0.00043 1.91980 A26 1.92027 -0.00039 -0.00038 -0.00778 -0.00814 1.91214 A27 1.91932 0.00018 0.00191 -0.00241 -0.00051 1.91880 A28 1.89970 -0.00046 -0.00159 0.00091 -0.00070 1.89900 A29 1.88478 0.00044 0.00007 0.00760 0.00766 1.89244 A30 1.91997 0.00043 0.00142 0.00009 0.00149 1.92146 A31 1.93460 0.00110 0.00220 -0.00006 0.00214 1.93674 D1 -3.06971 -0.00053 0.00014 -0.05701 -0.05687 -3.12658 D2 1.12112 0.00041 0.00326 -0.05445 -0.05120 1.06993 D3 -0.99634 0.00001 0.00048 -0.04797 -0.04749 -1.04383 D4 -0.98267 -0.00061 0.00025 -0.05830 -0.05805 -1.04072 D5 -3.07502 0.00032 0.00337 -0.05575 -0.05238 -3.12740 D6 1.09070 -0.00008 0.00059 -0.04927 -0.04868 1.04202 D7 1.12694 -0.00082 0.00030 -0.06205 -0.06174 1.06520 D8 -0.96541 0.00012 0.00342 -0.05949 -0.05607 -1.02149 D9 -3.08287 -0.00028 0.00064 -0.05301 -0.05237 -3.13525 D10 -3.02588 -0.00023 -0.01164 -0.10502 -0.11666 3.14064 D11 -0.92108 -0.00111 -0.01397 -0.11282 -0.12681 -1.04788 D12 1.16285 -0.00061 -0.01313 -0.10784 -0.12098 1.04187 D13 1.20383 0.00026 -0.00945 -0.10163 -0.11106 1.09277 D14 -2.97455 -0.00062 -0.01178 -0.10943 -0.12120 -3.09575 D15 -0.89062 -0.00011 -0.01094 -0.10444 -0.11537 -1.00600 D16 -0.96851 -0.00019 -0.01122 -0.10340 -0.11462 -1.08313 D17 1.13629 -0.00108 -0.01355 -0.11120 -0.12476 1.01153 D18 -3.06297 -0.00057 -0.01271 -0.10621 -0.11893 3.10129 D19 -2.46961 -0.00040 -0.01083 0.05860 0.04777 -2.42184 D20 -0.28184 -0.00009 -0.00798 0.04180 0.03382 -0.24802 D21 1.80283 0.00000 -0.00871 0.05186 0.04314 1.84596 D22 1.15723 -0.00042 -0.00200 -0.02692 -0.02892 1.12831 D23 -0.94702 0.00034 0.00103 -0.02509 -0.02407 -0.97109 D24 -3.00888 -0.00017 0.00107 -0.03491 -0.03384 -3.04272 D25 -3.03389 -0.00045 -0.00242 -0.02614 -0.02856 -3.06245 D26 1.14504 0.00030 0.00060 -0.02431 -0.02371 1.12133 D27 -0.91682 -0.00020 0.00065 -0.03413 -0.03348 -0.95030 D28 -0.94291 -0.00035 -0.00242 -0.02500 -0.02742 -0.97032 D29 -3.04716 0.00041 0.00060 -0.02317 -0.02257 -3.06973 D30 1.17417 -0.00010 0.00065 -0.03299 -0.03234 1.14183 D31 -3.09900 0.00010 0.06598 -0.05071 0.01527 -3.08374 D32 -1.00451 0.00024 0.06533 -0.04517 0.02016 -0.98435 D33 1.06654 0.00019 0.06426 -0.03951 0.02476 1.09129 D34 -0.99565 0.00003 0.06516 -0.05034 0.01481 -0.98085 D35 1.09884 0.00017 0.06451 -0.04481 0.01970 1.11854 D36 -3.11330 0.00012 0.06344 -0.03915 0.02430 -3.08900 D37 1.09871 -0.00006 0.06566 -0.05250 0.01315 1.11186 D38 -3.08998 0.00008 0.06501 -0.04696 0.01805 -3.07193 D39 -1.01893 0.00003 0.06394 -0.04130 0.02264 -0.99629 Item Value Threshold Converged? Maximum Force 0.005049 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.283815 0.001800 NO RMS Displacement 0.064065 0.001200 NO Predicted change in Energy=-4.744459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097437 0.184123 1.409969 2 1 0 -3.778935 0.993893 1.153264 3 1 0 -3.026836 -0.513618 0.575197 4 1 0 -3.446056 -0.326115 2.304381 5 6 0 -0.739692 -0.362917 2.028453 6 6 0 -1.819793 1.717192 2.846917 7 1 0 0.211944 0.139819 2.208280 8 1 0 -0.675319 -0.999417 1.143662 9 1 0 -2.087695 1.151416 3.736552 10 1 0 -0.849365 2.192973 2.983612 11 1 0 -2.576412 2.470811 2.632651 12 6 0 -1.235917 1.485251 0.462169 13 1 0 -0.226802 1.851563 0.650447 14 1 0 -1.231627 0.801385 -0.386338 15 1 0 -1.894477 2.327000 0.250924 16 7 0 -1.737905 0.765706 1.681344 17 8 0 -1.133531 -1.021519 3.176184 18 1 0 -1.500807 -1.891923 2.967170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 H 1.090262 1.781124 0.000000 4 H 1.087129 1.782778 1.789127 0.000000 5 C 2.498146 3.441494 2.713980 2.720643 0.000000 6 C 2.459164 2.688839 3.405022 2.667242 2.482610 7 H 3.404595 4.215402 3.685599 3.688807 1.091189 8 H 2.708937 3.688605 2.467546 3.078569 1.091848 9 H 2.714447 3.091680 3.694386 2.465635 2.651023 10 H 3.400832 3.656549 4.226994 3.681028 2.730738 11 H 2.644874 2.411625 3.652782 2.947344 3.430541 12 C 2.460999 2.680669 2.686195 3.399927 2.472895 13 H 3.405551 3.688641 3.666052 4.223905 2.658172 14 H 2.662514 2.982652 2.424162 3.662639 2.725585 15 H 2.717061 2.478422 3.075143 3.696363 3.424732 16 N 1.503399 2.120552 2.126399 2.120856 1.546190 17 O 2.903449 3.892590 3.256947 2.567373 1.380635 18 H 3.046977 4.099763 3.154366 2.583610 1.948934 6 7 8 9 10 6 C 0.000000 7 H 2.650267 0.000000 8 H 3.404536 1.794020 0.000000 9 H 1.087808 2.940627 3.652940 0.000000 10 H 1.089397 2.437818 3.688776 1.784720 0.000000 11 H 1.089185 3.659036 4.227733 1.788364 1.784114 12 C 2.466117 2.637308 2.636717 3.399788 2.647257 13 H 2.716645 2.355718 2.927886 3.671128 2.438813 14 H 3.411536 3.041975 2.427605 4.225352 3.665952 15 H 2.667700 3.612757 3.653543 3.683604 2.928790 16 N 1.506848 2.114547 2.129284 2.120144 2.126617 17 O 2.842518 2.023820 2.083649 2.438460 3.232769 18 H 3.625178 2.763586 2.191616 3.193477 4.136547 11 12 13 14 15 11 H 0.000000 12 C 2.734822 0.000000 13 H 3.135805 1.089930 0.000000 14 H 3.702665 1.089796 1.785348 0.000000 15 H 2.481601 1.089434 1.779550 1.781284 0.000000 16 N 2.124962 1.502040 2.127267 2.129060 2.123265 17 O 3.817552 3.695979 3.931425 4.003020 4.510961 18 H 4.505805 4.213134 4.583010 4.309569 5.033118 16 17 18 16 N 0.000000 17 O 2.407071 0.000000 18 H 2.961850 0.967565 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661486 2.6822584 2.6759616 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0877839855 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= 0.023016 0.011482 0.018603 Rot= 0.999983 0.004158 0.000743 -0.004097 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394604707 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090552 0.000024576 -0.000589494 2 1 -0.000646872 0.000333486 0.000014550 3 1 0.000171362 -0.000418981 -0.000482845 4 1 -0.000223356 -0.000470163 0.001190605 5 6 -0.000248569 -0.002573163 0.005354867 6 6 -0.000506793 0.000692949 0.001072402 7 1 0.000910504 0.000922307 -0.000624527 8 1 0.000141890 -0.000338071 -0.001346574 9 1 0.000096760 -0.000465811 0.000483070 10 1 0.000812918 0.000102765 0.000066918 11 1 -0.000296356 0.000445767 -0.000513972 12 6 0.000619419 0.000770638 -0.000998361 13 1 0.000508086 0.000091540 0.000411086 14 1 0.000043953 -0.000694126 -0.000308608 15 1 -0.000639079 0.000215862 0.000071137 16 7 -0.000477871 0.000156124 -0.000545291 17 8 -0.000124927 0.000525285 -0.003893459 18 1 -0.000050517 0.000679016 0.000638498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005354867 RMS 0.001107899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231839 RMS 0.000594332 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.45D-04 DEPred=-4.74D-04 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 3.0165D+00 1.2417D+00 Trust test= 7.26D-01 RLast= 4.14D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00224 0.00278 0.00498 0.00856 Eigenvalues --- 0.04501 0.04892 0.05454 0.05569 0.05796 Eigenvalues --- 0.05815 0.05842 0.05860 0.05883 0.05929 Eigenvalues --- 0.06430 0.09930 0.13626 0.14351 0.14519 Eigenvalues --- 0.15645 0.15880 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16020 0.16156 0.16180 0.16929 Eigenvalues --- 0.20228 0.27386 0.30062 0.30972 0.31807 Eigenvalues --- 0.31847 0.31855 0.31891 0.31893 0.31921 Eigenvalues --- 0.31926 0.31926 0.31962 0.32260 0.33311 Eigenvalues --- 0.35082 0.46439 0.55603 RFO step: Lambda=-1.44163199D-04 EMin= 1.94393434D-03 Quartic linear search produced a step of -0.15010. Iteration 1 RMS(Cart)= 0.01175937 RMS(Int)= 0.00009172 Iteration 2 RMS(Cart)= 0.00010358 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00065 0.00005 0.00129 0.00133 2.05937 R2 2.06030 0.00065 -0.00012 0.00176 0.00164 2.06194 R3 2.05438 0.00127 0.00017 0.00283 0.00300 2.05737 R4 2.84101 0.00090 -0.00083 0.00230 0.00147 2.84248 R5 2.06205 0.00112 -0.00040 0.00279 0.00238 2.06443 R6 2.06329 0.00130 0.00018 0.00384 0.00402 2.06732 R7 2.92188 0.00101 0.00412 0.01190 0.01602 2.93789 R8 2.60902 -0.00323 0.00004 -0.00949 -0.00945 2.59957 R9 2.05566 0.00061 -0.00009 0.00146 0.00137 2.05703 R10 2.05866 0.00078 0.00000 0.00157 0.00157 2.06023 R11 2.05826 0.00062 -0.00009 0.00145 0.00136 2.05963 R12 2.84753 0.00134 -0.00094 0.00410 0.00317 2.85070 R13 2.05967 0.00057 0.00005 0.00121 0.00126 2.06093 R14 2.05942 0.00068 -0.00004 0.00134 0.00130 2.06071 R15 2.05873 0.00054 0.00011 0.00091 0.00103 2.05976 R16 2.83844 0.00103 -0.00186 0.00436 0.00251 2.84095 R17 1.82843 -0.00073 0.00032 -0.00134 -0.00102 1.82741 A1 1.91335 0.00000 -0.00026 0.00087 0.00061 1.91396 A2 1.92009 -0.00008 -0.00097 -0.00157 -0.00254 1.91755 A3 1.89736 0.00049 0.00050 0.00330 0.00380 1.90116 A4 1.92872 0.00021 0.00017 0.00069 0.00086 1.92957 A5 1.90416 -0.00016 0.00032 -0.00067 -0.00035 1.90381 A6 1.89974 -0.00046 0.00025 -0.00259 -0.00233 1.89741 A7 1.92913 -0.00018 0.00140 -0.00274 -0.00139 1.92774 A8 1.83768 -0.00018 -0.00052 -0.00422 -0.00474 1.83293 A9 1.90875 0.00107 0.00007 0.00774 0.00781 1.91656 A10 1.85633 -0.00018 -0.00110 -0.00612 -0.00723 1.84910 A11 1.99587 0.00043 0.00025 0.00468 0.00492 2.00079 A12 1.92907 -0.00106 -0.00019 -0.00052 -0.00070 1.92837 A13 1.92188 0.00004 -0.00017 -0.00061 -0.00078 1.92110 A14 1.92802 0.00038 0.00003 0.00310 0.00313 1.93115 A15 1.89396 -0.00006 0.00024 -0.00126 -0.00103 1.89293 A16 1.91910 0.00024 -0.00019 0.00093 0.00074 1.91984 A17 1.90120 -0.00026 0.00002 -0.00171 -0.00169 1.89951 A18 1.89915 -0.00035 0.00007 -0.00054 -0.00047 1.89868 A19 1.91958 0.00029 0.00040 0.00082 0.00122 1.92080 A20 1.91080 0.00040 0.00015 0.00303 0.00317 1.91398 A21 1.90733 -0.00033 -0.00049 -0.00172 -0.00221 1.90512 A22 1.91374 0.00034 0.00048 0.00149 0.00197 1.91571 A23 1.90993 -0.00032 -0.00021 -0.00225 -0.00246 1.90748 A24 1.90233 -0.00039 -0.00035 -0.00141 -0.00176 1.90057 A25 1.91980 -0.00038 -0.00006 -0.00318 -0.00324 1.91657 A26 1.91214 0.00005 0.00122 0.00059 0.00180 1.91394 A27 1.91880 0.00031 0.00008 0.00302 0.00310 1.92190 A28 1.89900 0.00014 0.00010 -0.00082 -0.00071 1.89830 A29 1.89244 0.00001 -0.00115 -0.00093 -0.00208 1.89036 A30 1.92146 -0.00013 -0.00022 0.00125 0.00102 1.92248 A31 1.93674 0.00094 -0.00032 0.00712 0.00680 1.94354 D1 -3.12658 -0.00011 0.00854 -0.01419 -0.00566 -3.13223 D2 1.06993 -0.00008 0.00768 -0.01160 -0.00391 1.06602 D3 -1.04383 -0.00014 0.00713 -0.01543 -0.00831 -1.05214 D4 -1.04072 0.00008 0.00871 -0.01159 -0.00287 -1.04360 D5 -3.12740 0.00011 0.00786 -0.00900 -0.00113 -3.12853 D6 1.04202 0.00005 0.00731 -0.01283 -0.00553 1.03650 D7 1.06520 -0.00003 0.00927 -0.01272 -0.00345 1.06175 D8 -1.02149 0.00000 0.00842 -0.01012 -0.00170 -1.02319 D9 -3.13525 -0.00007 0.00786 -0.01396 -0.00610 -3.14134 D10 3.14064 -0.00014 0.01751 -0.00504 0.01248 -3.13006 D11 -1.04788 -0.00022 0.01903 -0.00675 0.01230 -1.03558 D12 1.04187 -0.00029 0.01816 -0.00626 0.01191 1.05378 D13 1.09277 0.00024 0.01667 0.00287 0.01954 1.11230 D14 -3.09575 0.00016 0.01819 0.00117 0.01936 -3.07640 D15 -1.00600 0.00009 0.01732 0.00166 0.01896 -0.98703 D16 -1.08313 0.00049 0.01720 0.00145 0.01866 -1.06448 D17 1.01153 0.00041 0.01873 -0.00025 0.01847 1.03000 D18 3.10129 0.00034 0.01785 0.00023 0.01808 3.11937 D19 -2.42184 -0.00053 -0.00717 -0.02668 -0.03387 -2.45571 D20 -0.24802 0.00040 -0.00508 -0.02072 -0.02578 -0.27379 D21 1.84596 -0.00033 -0.00648 -0.02580 -0.03228 1.81369 D22 1.12831 -0.00015 0.00434 -0.02034 -0.01600 1.11231 D23 -0.97109 0.00020 0.00361 -0.01632 -0.01271 -0.98380 D24 -3.04272 0.00018 0.00508 -0.01543 -0.01035 -3.05307 D25 -3.06245 -0.00029 0.00429 -0.02281 -0.01853 -3.08098 D26 1.12133 0.00005 0.00356 -0.01879 -0.01523 1.10610 D27 -0.95030 0.00004 0.00502 -0.01790 -0.01287 -0.96317 D28 -0.97032 -0.00036 0.00412 -0.02302 -0.01891 -0.98923 D29 -3.06973 -0.00002 0.00339 -0.01900 -0.01561 -3.08534 D30 1.14183 -0.00003 0.00485 -0.01811 -0.01325 1.12857 D31 -3.08374 0.00010 -0.00229 -0.00046 -0.00275 -3.08649 D32 -0.98435 -0.00017 -0.00303 -0.00310 -0.00613 -0.99048 D33 1.09129 -0.00008 -0.00372 -0.00393 -0.00765 1.08365 D34 -0.98085 0.00006 -0.00222 -0.00189 -0.00411 -0.98496 D35 1.11854 -0.00022 -0.00296 -0.00454 -0.00749 1.11105 D36 -3.08900 -0.00012 -0.00365 -0.00536 -0.00901 -3.09801 D37 1.11186 0.00004 -0.00197 -0.00227 -0.00424 1.10762 D38 -3.07193 -0.00023 -0.00271 -0.00492 -0.00762 -3.07956 D39 -0.99629 -0.00013 -0.00340 -0.00574 -0.00914 -1.00543 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.044916 0.001800 NO RMS Displacement 0.011735 0.001200 NO Predicted change in Energy=-8.418496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097393 0.180497 1.415725 2 1 0 -3.787547 0.985115 1.162982 3 1 0 -3.026115 -0.517971 0.580486 4 1 0 -3.438767 -0.331284 2.313970 5 6 0 -0.733542 -0.364500 2.032044 6 6 0 -1.818739 1.723301 2.847456 7 1 0 0.213806 0.145797 2.220665 8 1 0 -0.660025 -0.988195 1.136285 9 1 0 -2.097212 1.159796 3.736174 10 1 0 -0.842663 2.187726 2.989510 11 1 0 -2.565577 2.485617 2.626084 12 6 0 -1.236550 1.484738 0.459496 13 1 0 -0.229133 1.856086 0.650845 14 1 0 -1.226405 0.793695 -0.384016 15 1 0 -1.900764 2.321296 0.242598 16 7 0 -1.738843 0.768619 1.682191 17 8 0 -1.136616 -1.032979 3.164756 18 1 0 -1.524575 -1.891733 2.947585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089771 0.000000 3 H 1.091129 1.782792 0.000000 4 H 1.088715 1.783067 1.791675 0.000000 5 C 2.502930 3.450170 2.717805 2.720079 0.000000 6 C 2.462732 2.694174 3.408842 2.670284 2.490273 7 H 3.407810 4.223029 3.691593 3.684780 1.092451 8 H 2.717478 3.698115 2.475561 3.088670 1.093977 9 H 2.709957 3.083677 3.692713 2.458812 2.662167 10 H 3.404346 3.668081 4.229853 3.679881 2.728096 11 H 2.657324 2.425981 3.663073 2.965604 3.439825 12 C 2.465391 2.692972 2.688498 3.403935 2.479033 13 H 3.408746 3.699078 3.669360 4.225201 2.663295 14 H 2.667522 2.998214 2.426868 3.665959 2.724275 15 H 2.718670 2.488460 3.072787 3.700299 3.431912 16 N 1.504177 2.124532 2.127472 2.121008 1.554666 17 O 2.894180 3.886803 3.242513 2.552668 1.375634 18 H 3.019021 4.072113 3.121698 2.549628 1.948433 6 7 8 9 10 6 C 0.000000 7 H 2.648136 0.000000 8 H 3.409242 1.795939 0.000000 9 H 1.088534 2.943768 3.665896 0.000000 10 H 1.090227 2.424196 3.681613 1.785509 0.000000 11 H 1.089907 3.655693 4.232965 1.791498 1.785847 12 C 2.469455 2.645376 2.627893 3.403373 2.655243 13 H 2.714696 2.363391 2.917405 3.673390 2.440442 14 H 3.414298 3.046037 2.409821 4.227091 3.670321 15 H 2.673875 3.621733 3.645661 3.686834 2.946683 16 N 1.508523 2.119127 2.132664 2.121390 2.127461 17 O 2.857105 2.025946 2.084187 2.461204 3.238836 18 H 3.628364 2.775231 2.201053 3.203376 4.136273 11 12 13 14 15 11 H 0.000000 12 C 2.731698 0.000000 13 H 3.123595 1.090598 0.000000 14 H 3.703604 1.090483 1.787222 0.000000 15 H 2.479916 1.089979 1.782536 1.783527 0.000000 16 N 2.126618 1.503366 2.127318 2.128951 2.123547 17 O 3.835702 3.696933 3.935729 3.992315 4.513766 18 H 4.510902 4.204058 4.582503 4.289522 5.020765 16 17 18 16 N 0.000000 17 O 2.409653 0.000000 18 H 2.953744 0.967023 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5510278 2.6783834 2.6715950 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8293727097 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.002520 0.001068 -0.004573 Rot= 1.000000 -0.000641 -0.000325 0.000215 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394694756 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030964 -0.000119337 0.000037589 2 1 -0.000069138 0.000234731 -0.000003187 3 1 0.000067596 -0.000043391 -0.000055047 4 1 0.000001319 -0.000069316 0.000192531 5 6 -0.001353661 -0.000396631 0.001343259 6 6 -0.000194277 -0.000023802 0.000272471 7 1 0.000122793 0.000120335 -0.000044660 8 1 0.000084282 0.000005393 -0.000042519 9 1 0.000080910 -0.000105084 0.000165977 10 1 0.000226800 0.000032628 -0.000005956 11 1 -0.000083671 0.000036570 -0.000184085 12 6 0.000076557 0.000175291 -0.000136759 13 1 0.000047265 0.000115579 0.000108444 14 1 0.000057649 -0.000154162 -0.000111930 15 1 -0.000162491 0.000052030 -0.000066122 16 7 0.000660045 -0.000551982 -0.000201603 17 8 0.000337312 0.000499539 -0.001355232 18 1 0.000069745 0.000191606 0.000086830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355232 RMS 0.000370202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501490 RMS 0.000203661 Search for a local minimum. Step number 11 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 9 10 11 DE= -9.00D-05 DEPred=-8.42D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 3.0165D+00 2.8181D-01 Trust test= 1.07D+00 RLast= 9.39D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00227 0.00292 0.00503 0.00903 Eigenvalues --- 0.04523 0.04912 0.05396 0.05503 0.05794 Eigenvalues --- 0.05839 0.05847 0.05862 0.05897 0.05931 Eigenvalues --- 0.06404 0.10132 0.13600 0.14316 0.14534 Eigenvalues --- 0.15332 0.15885 0.15991 0.16000 0.16000 Eigenvalues --- 0.16013 0.16025 0.16092 0.16175 0.16927 Eigenvalues --- 0.20738 0.27585 0.29564 0.30931 0.31766 Eigenvalues --- 0.31854 0.31864 0.31890 0.31893 0.31922 Eigenvalues --- 0.31926 0.31929 0.31947 0.32288 0.33714 Eigenvalues --- 0.35283 0.39609 0.55339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.05463608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08751 -0.08751 Iteration 1 RMS(Cart)= 0.00876137 RMS(Int)= 0.00008506 Iteration 2 RMS(Cart)= 0.00008768 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00022 0.00012 0.00042 0.00053 2.05990 R2 2.06194 0.00007 0.00014 0.00013 0.00027 2.06221 R3 2.05737 0.00019 0.00026 0.00034 0.00060 2.05797 R4 2.84248 -0.00006 0.00013 0.00014 0.00027 2.84275 R5 2.06443 0.00016 0.00021 0.00047 0.00068 2.06511 R6 2.06732 0.00004 0.00035 0.00005 0.00041 2.06772 R7 2.93789 -0.00079 0.00140 -0.00418 -0.00278 2.93511 R8 2.59957 -0.00150 -0.00083 -0.00297 -0.00380 2.59577 R9 2.05703 0.00017 0.00012 0.00026 0.00038 2.05741 R10 2.06023 0.00022 0.00014 0.00047 0.00060 2.06083 R11 2.05963 0.00012 0.00012 0.00020 0.00032 2.05994 R12 2.85070 0.00015 0.00028 0.00084 0.00112 2.85182 R13 2.06093 0.00010 0.00011 0.00010 0.00021 2.06114 R14 2.06071 0.00018 0.00011 0.00052 0.00064 2.06135 R15 2.05976 0.00015 0.00009 0.00034 0.00043 2.06019 R16 2.84095 0.00026 0.00022 0.00048 0.00070 2.84165 R17 1.82741 -0.00022 -0.00009 -0.00043 -0.00051 1.82689 A1 1.91396 0.00010 0.00005 0.00090 0.00095 1.91492 A2 1.91755 0.00008 -0.00022 0.00041 0.00019 1.91774 A3 1.90116 -0.00013 0.00033 -0.00080 -0.00047 1.90070 A4 1.92957 0.00007 0.00008 0.00055 0.00063 1.93020 A5 1.90381 -0.00005 -0.00003 -0.00028 -0.00031 1.90350 A6 1.89741 -0.00008 -0.00020 -0.00083 -0.00103 1.89638 A7 1.92774 -0.00003 -0.00012 -0.00160 -0.00173 1.92601 A8 1.83293 -0.00008 -0.00042 -0.00014 -0.00056 1.83237 A9 1.91656 0.00006 0.00068 0.00021 0.00089 1.91745 A10 1.84910 0.00003 -0.00063 0.00097 0.00034 1.84944 A11 2.00079 0.00000 0.00043 -0.00002 0.00041 2.00119 A12 1.92837 0.00001 -0.00006 0.00061 0.00055 1.92892 A13 1.92110 -0.00001 -0.00007 -0.00035 -0.00041 1.92068 A14 1.93115 0.00013 0.00027 0.00143 0.00171 1.93286 A15 1.89293 0.00006 -0.00009 0.00033 0.00024 1.89317 A16 1.91984 0.00012 0.00006 0.00059 0.00066 1.92050 A17 1.89951 -0.00009 -0.00015 -0.00079 -0.00094 1.89857 A18 1.89868 -0.00021 -0.00004 -0.00127 -0.00132 1.89736 A19 1.92080 0.00006 0.00011 0.00076 0.00086 1.92166 A20 1.91398 0.00004 0.00028 0.00068 0.00096 1.91494 A21 1.90512 -0.00007 -0.00019 -0.00064 -0.00084 1.90428 A22 1.91571 0.00002 0.00017 0.00019 0.00036 1.91607 A23 1.90748 -0.00002 -0.00021 -0.00043 -0.00065 1.90683 A24 1.90057 -0.00003 -0.00015 -0.00058 -0.00073 1.89984 A25 1.91657 -0.00009 -0.00028 -0.00032 -0.00060 1.91596 A26 1.91394 0.00000 0.00016 -0.00095 -0.00079 1.91315 A27 1.92190 0.00003 0.00027 0.00001 0.00028 1.92218 A28 1.89830 -0.00005 -0.00006 -0.00014 -0.00020 1.89810 A29 1.89036 0.00013 -0.00018 0.00180 0.00162 1.89198 A30 1.92248 -0.00002 0.00009 -0.00037 -0.00028 1.92219 A31 1.94354 0.00007 0.00060 0.00036 0.00096 1.94450 D1 -3.13223 -0.00010 -0.00049 -0.00782 -0.00831 -3.14055 D2 1.06602 0.00002 -0.00034 -0.00687 -0.00721 1.05880 D3 -1.05214 0.00003 -0.00073 -0.00580 -0.00653 -1.05866 D4 -1.04360 -0.00008 -0.00025 -0.00737 -0.00762 -1.05122 D5 -3.12853 0.00003 -0.00010 -0.00642 -0.00652 -3.13505 D6 1.03650 0.00004 -0.00048 -0.00535 -0.00583 1.03067 D7 1.06175 -0.00008 -0.00030 -0.00736 -0.00766 1.05409 D8 -1.02319 0.00004 -0.00015 -0.00641 -0.00656 -1.02975 D9 -3.14134 0.00005 -0.00053 -0.00534 -0.00587 3.13597 D10 -3.13006 0.00003 0.00109 -0.00443 -0.00334 -3.13340 D11 -1.03558 -0.00005 0.00108 -0.00586 -0.00479 -1.04037 D12 1.05378 -0.00003 0.00104 -0.00535 -0.00431 1.04948 D13 1.11230 0.00009 0.00171 -0.00299 -0.00128 1.11103 D14 -3.07640 0.00001 0.00169 -0.00442 -0.00273 -3.07912 D15 -0.98703 0.00003 0.00166 -0.00390 -0.00225 -0.98928 D16 -1.06448 0.00006 0.00163 -0.00396 -0.00233 -1.06681 D17 1.03000 -0.00002 0.00162 -0.00539 -0.00378 1.02623 D18 3.11937 0.00000 0.00158 -0.00488 -0.00330 3.11607 D19 -2.45571 -0.00003 -0.00296 0.00512 0.00216 -2.45356 D20 -0.27379 -0.00002 -0.00226 0.00313 0.00088 -0.27292 D21 1.81369 0.00003 -0.00282 0.00482 0.00200 1.81569 D22 1.11231 -0.00001 -0.00140 0.00111 -0.00029 1.11202 D23 -0.98380 0.00013 -0.00111 0.00215 0.00104 -0.98276 D24 -3.05307 0.00001 -0.00091 0.00027 -0.00064 -3.05371 D25 -3.08098 -0.00004 -0.00162 0.00043 -0.00119 -3.08217 D26 1.10610 0.00010 -0.00133 0.00147 0.00014 1.10624 D27 -0.96317 -0.00002 -0.00113 -0.00041 -0.00154 -0.96471 D28 -0.98923 -0.00007 -0.00165 -0.00007 -0.00172 -0.99095 D29 -3.08534 0.00006 -0.00137 0.00098 -0.00039 -3.08573 D30 1.12857 -0.00005 -0.00116 -0.00091 -0.00207 1.12651 D31 -3.08649 -0.00007 -0.00024 -0.02360 -0.02384 -3.11033 D32 -0.99048 -0.00008 -0.00054 -0.02288 -0.02342 -1.01390 D33 1.08365 -0.00007 -0.00067 -0.02219 -0.02286 1.06079 D34 -0.98496 -0.00005 -0.00036 -0.02333 -0.02369 -1.00865 D35 1.11105 -0.00006 -0.00066 -0.02261 -0.02327 1.08778 D36 -3.09801 -0.00006 -0.00079 -0.02192 -0.02270 -3.12071 D37 1.10762 -0.00005 -0.00037 -0.02371 -0.02408 1.08354 D38 -3.07956 -0.00006 -0.00067 -0.02299 -0.02365 -3.10321 D39 -1.00543 -0.00006 -0.00080 -0.02229 -0.02309 -1.02852 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.040919 0.001800 NO RMS Displacement 0.008763 0.001200 NO Predicted change in Energy=-1.252768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097870 0.181947 1.416029 2 1 0 -3.788621 0.988962 1.171471 3 1 0 -3.029297 -0.511214 0.575969 4 1 0 -3.435454 -0.335379 2.312913 5 6 0 -0.736141 -0.366084 2.031186 6 6 0 -1.816846 1.722412 2.848013 7 1 0 0.213282 0.142581 2.215807 8 1 0 -0.665099 -0.991359 1.136065 9 1 0 -2.095939 1.158741 3.736679 10 1 0 -0.839327 2.184526 2.990130 11 1 0 -2.562146 2.486082 2.625301 12 6 0 -1.235803 1.485164 0.459078 13 1 0 -0.237217 1.875567 0.659228 14 1 0 -1.204752 0.788145 -0.379427 15 1 0 -1.913338 2.307984 0.230021 16 7 0 -1.738124 0.768052 1.681638 17 8 0 -1.137497 -1.030834 3.164263 18 1 0 -1.526472 -1.889670 2.950473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 H 1.091272 1.783739 0.000000 4 H 1.089032 1.783674 1.792444 0.000000 5 C 2.501304 3.448607 2.719794 2.714149 0.000000 6 C 2.462648 2.690100 3.409004 2.672214 2.489367 7 H 3.406600 4.221637 3.691996 3.681188 1.092808 8 H 2.715401 3.698555 2.476626 3.080608 1.094192 9 H 2.709873 3.078034 3.694590 2.460449 2.661363 10 H 3.404282 3.665410 4.229794 3.680818 2.726873 11 H 2.656760 2.420585 3.660843 2.969999 3.438331 12 C 2.466054 2.696405 2.686226 3.404342 2.479578 13 H 3.409462 3.696070 3.674149 4.225124 2.675106 14 H 2.678626 3.020264 2.435176 3.672469 2.713466 15 H 2.707353 2.478474 3.051708 3.693594 3.432292 16 N 1.504320 2.124526 2.127476 2.120612 1.553196 17 O 2.893134 3.883201 3.247796 2.547363 1.373624 18 H 3.019173 4.070465 3.129998 2.542934 1.947056 6 7 8 9 10 6 C 0.000000 7 H 2.648956 0.000000 8 H 3.409081 1.795331 0.000000 9 H 1.088735 2.945867 3.665164 0.000000 10 H 1.090546 2.424273 3.681597 1.785677 0.000000 11 H 1.090076 3.655500 4.231927 1.792860 1.786657 12 C 2.470001 2.643571 2.630053 3.404270 2.655659 13 H 2.703602 2.372578 2.937638 3.665978 2.427159 14 H 3.415242 3.027013 2.398870 4.227752 3.665696 15 H 2.684416 3.626958 3.642070 3.694693 2.964279 16 N 1.509116 2.117671 2.131796 2.122231 2.127531 17 O 2.853400 2.025112 2.082860 2.457745 3.233847 18 H 3.625183 2.774261 2.200227 3.199254 4.131926 11 12 13 14 15 11 H 0.000000 12 C 2.730117 0.000000 13 H 3.105393 1.090710 0.000000 14 H 3.708624 1.090821 1.788131 0.000000 15 H 2.487978 1.090208 1.783420 1.784217 0.000000 16 N 2.126297 1.503738 2.127119 2.129056 2.123507 17 O 3.832597 3.695665 3.941177 3.983836 4.512140 18 H 4.508388 4.204883 4.592275 4.285141 5.017053 16 17 18 16 N 0.000000 17 O 2.407264 0.000000 18 H 2.952663 0.966751 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528092 2.6803057 2.6738158 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9045042242 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.001074 -0.001266 -0.000737 Rot= 1.000000 0.000012 -0.000069 0.000242 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707286 A.U. after 10 cycles NFock= 10 Conv=0.70D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011713 -0.000045495 0.000072258 2 1 0.000003112 -0.000003050 -0.000005563 3 1 -0.000008393 0.000012094 0.000023431 4 1 -0.000024890 0.000017300 -0.000040643 5 6 -0.000152756 0.000133688 0.000050198 6 6 -0.000009833 -0.000004158 0.000027963 7 1 0.000028907 0.000020271 -0.000028729 8 1 0.000018835 0.000038378 0.000023881 9 1 -0.000003763 0.000013658 0.000000369 10 1 -0.000006834 0.000003591 0.000011790 11 1 0.000022255 -0.000006281 0.000014274 12 6 -0.000014069 -0.000030371 0.000028757 13 1 -0.000022717 0.000023070 -0.000052622 14 1 0.000011819 0.000051186 -0.000011275 15 1 0.000042822 -0.000001537 -0.000033864 16 7 0.000119722 -0.000118572 -0.000087794 17 8 0.000008195 -0.000087113 -0.000048791 18 1 -0.000024127 -0.000016658 0.000056359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152756 RMS 0.000047697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129972 RMS 0.000031621 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -1.25D-05 DEPred=-1.25D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 3.0165D+00 2.2314D-01 Trust test= 1.00D+00 RLast= 7.44D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00185 0.00227 0.00302 0.00489 0.00905 Eigenvalues --- 0.04505 0.04894 0.05260 0.05518 0.05801 Eigenvalues --- 0.05845 0.05850 0.05872 0.05904 0.05938 Eigenvalues --- 0.06363 0.10150 0.13578 0.14325 0.14531 Eigenvalues --- 0.15352 0.15875 0.15977 0.15999 0.16000 Eigenvalues --- 0.16004 0.16053 0.16092 0.16316 0.16954 Eigenvalues --- 0.20734 0.27435 0.29127 0.30928 0.31768 Eigenvalues --- 0.31853 0.31866 0.31892 0.31901 0.31926 Eigenvalues --- 0.31926 0.31942 0.31947 0.32251 0.33679 Eigenvalues --- 0.35601 0.40327 0.55361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.07072204D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99866 0.00348 -0.00214 Iteration 1 RMS(Cart)= 0.00090975 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 -0.00001 -0.00001 2.05990 R2 2.06221 -0.00003 0.00000 -0.00008 -0.00008 2.06213 R3 2.05797 -0.00003 0.00001 -0.00011 -0.00011 2.05786 R4 2.84275 0.00002 0.00000 0.00012 0.00013 2.84288 R5 2.06511 0.00003 0.00000 0.00012 0.00013 2.06524 R6 2.06772 -0.00004 0.00001 -0.00014 -0.00013 2.06759 R7 2.93511 -0.00013 0.00004 -0.00080 -0.00077 2.93435 R8 2.59577 0.00006 -0.00002 0.00015 0.00014 2.59591 R9 2.05741 -0.00001 0.00000 -0.00002 -0.00002 2.05740 R10 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R11 2.05994 -0.00002 0.00000 -0.00007 -0.00007 2.05988 R12 2.85182 0.00005 0.00001 0.00022 0.00022 2.85204 R13 2.06114 -0.00002 0.00000 -0.00007 -0.00007 2.06108 R14 2.06135 -0.00002 0.00000 -0.00006 -0.00006 2.06129 R15 2.06019 -0.00002 0.00000 -0.00005 -0.00005 2.06014 R16 2.84165 0.00008 0.00000 0.00029 0.00029 2.84195 R17 1.82689 0.00001 0.00000 0.00001 0.00001 1.82691 A1 1.91492 0.00000 0.00000 -0.00008 -0.00008 1.91484 A2 1.91774 -0.00002 -0.00001 -0.00006 -0.00007 1.91767 A3 1.90070 -0.00001 0.00001 -0.00013 -0.00012 1.90058 A4 1.93020 -0.00002 0.00000 -0.00007 -0.00007 1.93013 A5 1.90350 0.00000 0.00000 0.00001 0.00001 1.90351 A6 1.89638 0.00005 0.00000 0.00033 0.00033 1.89671 A7 1.92601 -0.00001 0.00000 -0.00040 -0.00040 1.92561 A8 1.83237 -0.00003 -0.00001 0.00003 0.00002 1.83239 A9 1.91745 0.00001 0.00002 0.00035 0.00037 1.91782 A10 1.84944 -0.00003 -0.00002 -0.00011 -0.00013 1.84931 A11 2.00119 -0.00002 0.00001 -0.00022 -0.00021 2.00099 A12 1.92892 0.00008 0.00000 0.00036 0.00035 1.92927 A13 1.92068 -0.00001 0.00000 -0.00009 -0.00009 1.92059 A14 1.93286 -0.00001 0.00000 -0.00006 -0.00005 1.93280 A15 1.89317 0.00001 0.00000 0.00006 0.00006 1.89323 A16 1.92050 -0.00002 0.00000 -0.00008 -0.00008 1.92042 A17 1.89857 0.00002 0.00000 0.00010 0.00010 1.89867 A18 1.89736 0.00002 0.00000 0.00007 0.00007 1.89744 A19 1.92166 -0.00005 0.00000 -0.00022 -0.00022 1.92144 A20 1.91494 -0.00006 0.00001 -0.00038 -0.00037 1.91457 A21 1.90428 0.00006 0.00000 0.00041 0.00040 1.90468 A22 1.91607 -0.00005 0.00000 -0.00031 -0.00031 1.91576 A23 1.90683 0.00005 0.00000 0.00029 0.00028 1.90711 A24 1.89984 0.00005 0.00000 0.00023 0.00023 1.90007 A25 1.91596 0.00000 -0.00001 -0.00002 -0.00003 1.91593 A26 1.91315 0.00000 0.00000 -0.00023 -0.00022 1.91293 A27 1.92218 0.00000 0.00001 0.00009 0.00010 1.92228 A28 1.89810 -0.00002 0.00000 -0.00024 -0.00024 1.89785 A29 1.89198 0.00002 -0.00001 0.00031 0.00031 1.89229 A30 1.92219 0.00001 0.00000 0.00009 0.00009 1.92229 A31 1.94450 0.00011 0.00001 0.00065 0.00066 1.94516 D1 -3.14055 -0.00001 0.00000 0.00073 0.00073 -3.13981 D2 1.05880 0.00002 0.00000 0.00119 0.00119 1.05999 D3 -1.05866 0.00001 -0.00001 0.00116 0.00115 -1.05751 D4 -1.05122 -0.00002 0.00000 0.00057 0.00057 -1.05064 D5 -3.13505 0.00001 0.00001 0.00102 0.00103 -3.13402 D6 1.03067 0.00000 0.00000 0.00100 0.00099 1.03166 D7 1.05409 -0.00001 0.00000 0.00069 0.00069 1.05478 D8 -1.02975 0.00002 0.00001 0.00114 0.00114 -1.02860 D9 3.13597 0.00001 -0.00001 0.00112 0.00111 3.13708 D10 -3.13340 -0.00001 0.00003 0.00138 0.00141 -3.13199 D11 -1.04037 -0.00003 0.00003 0.00093 0.00097 -1.03940 D12 1.04948 -0.00002 0.00003 0.00108 0.00112 1.05059 D13 1.11103 0.00003 0.00004 0.00186 0.00191 1.11294 D14 -3.07912 0.00001 0.00005 0.00142 0.00147 -3.07766 D15 -0.98928 0.00002 0.00004 0.00157 0.00162 -0.98766 D16 -1.06681 0.00003 0.00004 0.00199 0.00203 -1.06478 D17 1.02623 0.00001 0.00004 0.00155 0.00159 1.02782 D18 3.11607 0.00002 0.00004 0.00170 0.00174 3.11781 D19 -2.45356 0.00001 -0.00008 0.00058 0.00050 -2.45305 D20 -0.27292 -0.00002 -0.00006 0.00017 0.00011 -0.27281 D21 1.81569 -0.00001 -0.00007 0.00014 0.00006 1.81575 D22 1.11202 -0.00001 -0.00003 -0.00109 -0.00112 1.11090 D23 -0.98276 0.00001 -0.00003 -0.00078 -0.00080 -0.98356 D24 -3.05371 -0.00001 -0.00002 -0.00106 -0.00108 -3.05479 D25 -3.08217 -0.00001 -0.00004 -0.00110 -0.00114 -3.08331 D26 1.10624 0.00001 -0.00003 -0.00079 -0.00082 1.10542 D27 -0.96471 -0.00001 -0.00003 -0.00107 -0.00110 -0.96581 D28 -0.99095 -0.00001 -0.00004 -0.00110 -0.00113 -0.99209 D29 -3.08573 0.00001 -0.00003 -0.00078 -0.00082 -3.08655 D30 1.12651 -0.00001 -0.00003 -0.00107 -0.00109 1.12541 D31 -3.11033 -0.00001 0.00003 -0.00010 -0.00007 -3.11040 D32 -1.01390 0.00000 0.00002 0.00012 0.00014 -1.01376 D33 1.06079 -0.00001 0.00001 0.00007 0.00008 1.06087 D34 -1.00865 0.00000 0.00002 0.00005 0.00008 -1.00857 D35 1.08778 0.00001 0.00002 0.00027 0.00029 1.08807 D36 -3.12071 0.00000 0.00001 0.00022 0.00023 -3.12048 D37 1.08354 0.00000 0.00002 -0.00002 0.00001 1.08355 D38 -3.10321 0.00001 0.00002 0.00020 0.00022 -3.10299 D39 -1.02852 0.00000 0.00001 0.00015 0.00016 -1.02836 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002543 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-3.335305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097811 0.181749 1.416568 2 1 0 -3.788332 0.988648 1.170997 3 1 0 -3.029287 -0.512267 0.577263 4 1 0 -3.435826 -0.334572 2.313800 5 6 0 -0.736209 -0.365679 2.031505 6 6 0 -1.816674 1.722506 2.848061 7 1 0 0.212978 0.143200 2.217151 8 1 0 -0.663925 -0.990157 1.136015 9 1 0 -2.096592 1.159080 3.736613 10 1 0 -0.838965 2.184030 2.990782 11 1 0 -2.561314 2.486675 2.625028 12 6 0 -1.235925 1.485101 0.458758 13 1 0 -0.237350 1.875780 0.658226 14 1 0 -1.205028 0.788267 -0.379865 15 1 0 -1.913392 2.307914 0.229609 16 7 0 -1.737956 0.768014 1.681642 17 8 0 -1.138397 -1.031827 3.163556 18 1 0 -1.526656 -1.890836 2.949127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.091231 1.783652 0.000000 4 H 1.088975 1.783583 1.792319 0.000000 5 C 2.500997 3.448206 2.719285 2.714514 0.000000 6 C 2.462604 2.690451 3.408983 2.671827 2.488912 7 H 3.406426 4.221338 3.692038 3.681219 1.092876 8 H 2.715855 3.698487 2.476998 3.082272 1.094121 9 H 2.709285 3.077891 3.693888 2.459459 2.661376 10 H 3.404360 3.665968 4.229964 3.680400 2.726130 11 H 2.657233 2.421541 3.661419 2.970028 3.437906 12 C 2.466322 2.696021 2.686943 3.404695 2.479644 13 H 3.409847 3.695864 3.674810 4.225734 2.675610 14 H 2.679116 3.019732 2.436268 3.673289 2.714054 15 H 2.707821 2.478320 3.052786 3.693831 3.432300 16 N 1.504386 2.124495 2.127512 2.120868 1.552790 17 O 2.892064 3.882623 3.245661 2.546847 1.373698 18 H 3.018753 4.070424 3.127953 2.543723 1.947548 6 7 8 9 10 6 C 0.000000 7 H 2.647969 0.000000 8 H 3.408587 1.795079 0.000000 9 H 1.088727 2.945317 3.665359 0.000000 10 H 1.090545 2.422824 3.680524 1.785613 0.000000 11 H 1.090040 3.654440 4.231501 1.792790 1.786576 12 C 2.470304 2.644232 2.629213 3.404610 2.656544 13 H 2.704281 2.373789 2.936637 3.667002 2.428534 14 H 3.415614 3.028423 2.398641 4.228212 3.666527 15 H 2.684837 3.627362 3.641429 3.694923 2.965437 16 N 1.509233 2.117381 2.131294 2.122371 2.127706 17 O 2.854110 2.025484 2.082734 2.458985 3.234385 18 H 3.626371 2.774782 2.200659 3.201086 4.132697 11 12 13 14 15 11 H 0.000000 12 C 2.729932 0.000000 13 H 3.105207 1.090674 0.000000 14 H 3.708569 1.090789 1.787937 0.000000 15 H 2.487929 1.090180 1.783135 1.783974 0.000000 16 N 2.126427 1.503893 2.127520 2.129374 2.123787 17 O 3.833348 3.695993 3.942428 3.984095 4.512486 18 H 4.509785 4.205165 4.593248 4.285234 5.017454 16 17 18 16 N 0.000000 17 O 2.407273 0.000000 18 H 2.953074 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528650 2.6802249 2.6737030 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9017014369 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Attempt 2\[N(CH3)3(CH2OH)]+ opt attempt2.chk" B after Tr= -0.000294 -0.000208 -0.000168 Rot= 1.000000 -0.000046 -0.000002 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707550 A.U. after 8 cycles NFock= 8 Conv=0.79D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001056 0.000019005 0.000001368 2 1 0.000001451 0.000000888 -0.000006814 3 1 0.000001704 -0.000002371 -0.000004737 4 1 0.000003780 0.000006916 -0.000003662 5 6 -0.000045739 -0.000018896 -0.000010965 6 6 -0.000000212 0.000014906 -0.000003148 7 1 -0.000008381 -0.000016895 0.000018483 8 1 0.000023017 -0.000008423 -0.000014428 9 1 -0.000000865 -0.000007240 -0.000003156 10 1 -0.000000797 0.000000124 -0.000007547 11 1 -0.000002359 0.000002098 0.000003677 12 6 -0.000026706 -0.000030059 0.000032208 13 1 0.000006102 0.000000237 0.000009465 14 1 -0.000000558 -0.000003625 0.000003026 15 1 -0.000001042 0.000000962 0.000003180 16 7 0.000015784 -0.000013300 -0.000007817 17 8 0.000037751 0.000040923 0.000006744 18 1 -0.000003985 0.000014750 -0.000015880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045739 RMS 0.000014848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062158 RMS 0.000011868 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -2.64D-07 DEPred=-3.34D-07 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.60D-03 DXMaxT set to 1.79D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00186 0.00223 0.00309 0.00486 0.00928 Eigenvalues --- 0.04488 0.04878 0.05336 0.05791 0.05815 Eigenvalues --- 0.05843 0.05869 0.05897 0.05913 0.05954 Eigenvalues --- 0.06306 0.10112 0.13666 0.14306 0.14524 Eigenvalues --- 0.15418 0.15877 0.15991 0.16000 0.16002 Eigenvalues --- 0.16028 0.16066 0.16086 0.16891 0.17030 Eigenvalues --- 0.20352 0.27515 0.29241 0.30961 0.31775 Eigenvalues --- 0.31845 0.31865 0.31878 0.31909 0.31923 Eigenvalues --- 0.31927 0.31930 0.31979 0.32500 0.34376 Eigenvalues --- 0.35821 0.41425 0.55379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.59801323D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83031 0.17511 -0.00991 0.00449 Iteration 1 RMS(Cart)= 0.00037924 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00002 0.00001 2.05991 R2 2.06213 0.00001 0.00001 0.00001 0.00002 2.06215 R3 2.05786 -0.00001 0.00001 -0.00001 -0.00001 2.05786 R4 2.84288 -0.00001 -0.00003 -0.00001 -0.00004 2.84284 R5 2.06524 -0.00001 -0.00003 0.00002 -0.00001 2.06522 R6 2.06759 0.00002 0.00001 0.00005 0.00006 2.06765 R7 2.93435 -0.00001 0.00004 0.00004 0.00008 2.93443 R8 2.59591 -0.00005 0.00000 -0.00010 -0.00010 2.59582 R9 2.05740 0.00000 0.00000 0.00002 0.00002 2.05742 R10 2.06083 0.00000 0.00000 0.00001 0.00000 2.06084 R11 2.05988 0.00000 0.00001 0.00000 0.00001 2.05989 R12 2.85204 0.00000 -0.00005 0.00006 0.00001 2.85205 R13 2.06108 0.00001 0.00001 0.00002 0.00002 2.06110 R14 2.06129 0.00000 0.00001 0.00000 0.00000 2.06130 R15 2.06014 0.00000 0.00001 0.00001 0.00001 2.06015 R16 2.84195 -0.00006 -0.00006 -0.00011 -0.00016 2.84178 R17 1.82691 -0.00001 0.00000 -0.00001 -0.00001 1.82690 A1 1.91484 0.00000 0.00002 -0.00006 -0.00004 1.91480 A2 1.91767 0.00000 0.00002 -0.00003 -0.00001 1.91766 A3 1.90058 0.00000 0.00000 0.00001 0.00001 1.90059 A4 1.93013 0.00000 0.00001 0.00000 0.00001 1.93015 A5 1.90351 0.00000 0.00000 0.00000 0.00000 1.90351 A6 1.89671 0.00000 -0.00005 0.00008 0.00003 1.89674 A7 1.92561 -0.00001 0.00006 -0.00011 -0.00005 1.92556 A8 1.83239 0.00002 0.00002 -0.00002 -0.00001 1.83239 A9 1.91782 -0.00002 -0.00009 -0.00015 -0.00024 1.91758 A10 1.84931 0.00001 0.00006 0.00005 0.00011 1.84942 A11 2.00099 0.00001 0.00001 0.00018 0.00020 2.00118 A12 1.92927 -0.00001 -0.00005 0.00003 -0.00002 1.92925 A13 1.92059 0.00001 0.00002 0.00001 0.00002 1.92062 A14 1.93280 0.00000 0.00000 -0.00001 -0.00001 1.93279 A15 1.89323 -0.00001 0.00000 -0.00006 -0.00007 1.89316 A16 1.92042 0.00000 0.00001 -0.00002 -0.00001 1.92041 A17 1.89867 -0.00001 -0.00001 -0.00001 -0.00002 1.89865 A18 1.89744 0.00001 -0.00002 0.00010 0.00008 1.89752 A19 1.92144 0.00001 0.00004 -0.00002 0.00002 1.92146 A20 1.91457 0.00001 0.00005 -0.00007 -0.00001 1.91456 A21 1.90468 -0.00001 -0.00006 0.00003 -0.00003 1.90465 A22 1.91576 0.00000 0.00005 -0.00003 0.00001 1.91577 A23 1.90711 0.00000 -0.00004 0.00006 0.00001 1.90713 A24 1.90007 0.00000 -0.00003 0.00003 0.00000 1.90006 A25 1.91593 0.00001 0.00002 0.00008 0.00010 1.91603 A26 1.91293 0.00000 0.00003 0.00000 0.00002 1.91295 A27 1.92228 -0.00001 -0.00003 -0.00003 -0.00006 1.92222 A28 1.89785 0.00000 0.00004 -0.00005 -0.00001 1.89784 A29 1.89229 0.00000 -0.00003 0.00000 -0.00003 1.89226 A30 1.92229 0.00000 -0.00002 0.00000 -0.00002 1.92227 A31 1.94516 -0.00003 -0.00014 0.00005 -0.00009 1.94507 D1 -3.13981 0.00000 -0.00014 0.00102 0.00088 -3.13894 D2 1.05999 0.00000 -0.00022 0.00104 0.00081 1.06080 D3 -1.05751 0.00000 -0.00019 0.00106 0.00086 -1.05665 D4 -1.05064 0.00000 -0.00013 0.00096 0.00083 -1.04981 D5 -3.13402 0.00000 -0.00020 0.00098 0.00077 -3.13325 D6 1.03166 0.00000 -0.00018 0.00099 0.00082 1.03248 D7 1.05478 0.00000 -0.00014 0.00101 0.00086 1.05564 D8 -1.02860 0.00000 -0.00022 0.00102 0.00080 -1.02780 D9 3.13708 0.00000 -0.00019 0.00104 0.00085 3.13793 D10 -3.13199 0.00000 -0.00031 0.00015 -0.00016 -3.13215 D11 -1.03940 0.00001 -0.00025 0.00017 -0.00008 -1.03948 D12 1.05059 0.00001 -0.00027 0.00014 -0.00012 1.05047 D13 1.11294 0.00000 -0.00042 0.00027 -0.00015 1.11278 D14 -3.07766 0.00000 -0.00035 0.00028 -0.00007 -3.07773 D15 -0.98766 0.00000 -0.00037 0.00025 -0.00012 -0.98778 D16 -1.06478 -0.00002 -0.00044 -0.00001 -0.00045 -1.06523 D17 1.02782 -0.00001 -0.00037 0.00000 -0.00037 1.02744 D18 3.11781 -0.00001 -0.00039 -0.00002 -0.00042 3.11739 D19 -2.45305 0.00000 0.00008 -0.00074 -0.00067 -2.45372 D20 -0.27281 -0.00002 0.00010 -0.00087 -0.00077 -0.27358 D21 1.81575 0.00000 0.00015 -0.00065 -0.00051 1.81524 D22 1.11090 0.00001 0.00026 0.00031 0.00057 1.11146 D23 -0.98356 0.00000 0.00020 0.00024 0.00044 -0.98313 D24 -3.05479 0.00000 0.00023 0.00027 0.00049 -3.05430 D25 -3.08331 0.00001 0.00027 0.00027 0.00054 -3.08277 D26 1.10542 0.00000 0.00021 0.00021 0.00042 1.10583 D27 -0.96581 0.00000 0.00024 0.00023 0.00047 -0.96534 D28 -0.99209 0.00001 0.00027 0.00030 0.00057 -0.99152 D29 -3.08655 0.00000 0.00021 0.00024 0.00044 -3.08611 D30 1.12541 0.00000 0.00023 0.00026 0.00050 1.12591 D31 -3.11040 0.00000 -0.00010 -0.00005 -0.00015 -3.11056 D32 -1.01376 0.00000 -0.00012 0.00004 -0.00009 -1.01385 D33 1.06087 0.00000 -0.00010 -0.00002 -0.00013 1.06075 D34 -1.00857 0.00000 -0.00012 -0.00002 -0.00014 -1.00871 D35 1.08807 0.00000 -0.00014 0.00007 -0.00007 1.08800 D36 -3.12048 0.00000 -0.00012 0.00001 -0.00011 -3.12060 D37 1.08355 0.00000 -0.00011 0.00000 -0.00011 1.08343 D38 -3.10299 0.00000 -0.00013 0.00008 -0.00005 -3.10304 D39 -1.02836 0.00000 -0.00011 0.00002 -0.00009 -1.02845 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-4.359547D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3737 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0887 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(6,11) 1.09 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5092 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5039 -DE/DX = -0.0001 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7121 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8745 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8951 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5885 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0631 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.6734 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.3292 -DE/DX = 0.0 ! ! A8 A(7,5,16) 104.9883 -DE/DX = 0.0 ! ! A9 A(7,5,17) 109.8827 -DE/DX = 0.0 ! ! A10 A(8,5,16) 105.9574 -DE/DX = 0.0 ! ! A11 A(8,5,17) 114.6482 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5391 -DE/DX = 0.0 ! ! A13 A(9,6,10) 110.0419 -DE/DX = 0.0 ! ! A14 A(9,6,11) 110.7414 -DE/DX = 0.0 ! ! A15 A(9,6,16) 108.4741 -DE/DX = 0.0 ! ! A16 A(10,6,11) 110.0317 -DE/DX = 0.0 ! ! A17 A(10,6,16) 108.7859 -DE/DX = 0.0 ! ! A18 A(11,6,16) 108.7151 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0904 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.6968 -DE/DX = 0.0 ! ! A21 A(13,12,16) 109.1302 -DE/DX = 0.0 ! ! A22 A(14,12,15) 109.7648 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.2695 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.8658 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7748 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.6026 -DE/DX = 0.0 ! ! A27 A(1,16,12) 110.1385 -DE/DX = 0.0 ! ! A28 A(5,16,6) 108.7389 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.4201 -DE/DX = 0.0 ! ! A30 A(6,16,12) 110.1389 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4495 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -179.8981 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 60.733 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.591 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.1975 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) -179.5663 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 59.1096 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.4342 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -58.9346 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.7414 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) -179.45 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -59.5533 -DE/DX = 0.0 ! ! D12 D(7,5,16,12) 60.1946 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) 63.7666 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) -176.3367 -DE/DX = 0.0 ! ! D15 D(8,5,16,12) -56.5888 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -61.0071 -DE/DX = 0.0 ! ! D17 D(17,5,16,6) 58.8896 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 178.6375 -DE/DX = 0.0 ! ! D19 D(7,5,17,18) -140.5496 -DE/DX = 0.0 ! ! D20 D(8,5,17,18) -15.6306 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 104.0347 -DE/DX = 0.0 ! ! D22 D(9,6,16,1) 63.6497 -DE/DX = 0.0 ! ! D23 D(9,6,16,5) -56.3541 -DE/DX = 0.0 ! ! D24 D(9,6,16,12) -175.0266 -DE/DX = 0.0 ! ! D25 D(10,6,16,1) -176.6606 -DE/DX = 0.0 ! ! D26 D(10,6,16,5) 63.3356 -DE/DX = 0.0 ! ! D27 D(10,6,16,12) -55.3369 -DE/DX = 0.0 ! ! D28 D(11,6,16,1) -56.8425 -DE/DX = 0.0 ! ! D29 D(11,6,16,5) -176.8462 -DE/DX = 0.0 ! ! D30 D(11,6,16,12) 64.4813 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -178.213 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -58.0841 -DE/DX = 0.0 ! ! D33 D(13,12,16,6) 60.7835 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -57.787 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 62.3419 -DE/DX = 0.0 ! ! D36 D(14,12,16,6) -178.7905 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 62.0826 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -177.7885 -DE/DX = 0.0 ! ! D39 D(15,12,16,6) -58.9209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097811 0.181749 1.416568 2 1 0 -3.788332 0.988648 1.170997 3 1 0 -3.029287 -0.512267 0.577263 4 1 0 -3.435826 -0.334572 2.313800 5 6 0 -0.736209 -0.365679 2.031505 6 6 0 -1.816674 1.722506 2.848061 7 1 0 0.212978 0.143200 2.217151 8 1 0 -0.663925 -0.990157 1.136015 9 1 0 -2.096592 1.159080 3.736613 10 1 0 -0.838965 2.184030 2.990782 11 1 0 -2.561314 2.486675 2.625028 12 6 0 -1.235925 1.485101 0.458758 13 1 0 -0.237350 1.875780 0.658226 14 1 0 -1.205028 0.788267 -0.379865 15 1 0 -1.913392 2.307914 0.229609 16 7 0 -1.737956 0.768014 1.681642 17 8 0 -1.138397 -1.031827 3.163556 18 1 0 -1.526656 -1.890836 2.949127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.091231 1.783652 0.000000 4 H 1.088975 1.783583 1.792319 0.000000 5 C 2.500997 3.448206 2.719285 2.714514 0.000000 6 C 2.462604 2.690451 3.408983 2.671827 2.488912 7 H 3.406426 4.221338 3.692038 3.681219 1.092876 8 H 2.715855 3.698487 2.476998 3.082272 1.094121 9 H 2.709285 3.077891 3.693888 2.459459 2.661376 10 H 3.404360 3.665968 4.229964 3.680400 2.726130 11 H 2.657233 2.421541 3.661419 2.970028 3.437906 12 C 2.466322 2.696021 2.686943 3.404695 2.479644 13 H 3.409847 3.695864 3.674810 4.225734 2.675610 14 H 2.679116 3.019732 2.436268 3.673289 2.714054 15 H 2.707821 2.478320 3.052786 3.693831 3.432300 16 N 1.504386 2.124495 2.127512 2.120868 1.552790 17 O 2.892064 3.882623 3.245661 2.546847 1.373698 18 H 3.018753 4.070424 3.127953 2.543723 1.947548 6 7 8 9 10 6 C 0.000000 7 H 2.647969 0.000000 8 H 3.408587 1.795079 0.000000 9 H 1.088727 2.945317 3.665359 0.000000 10 H 1.090545 2.422824 3.680524 1.785613 0.000000 11 H 1.090040 3.654440 4.231501 1.792790 1.786576 12 C 2.470304 2.644232 2.629213 3.404610 2.656544 13 H 2.704281 2.373789 2.936637 3.667002 2.428534 14 H 3.415614 3.028423 2.398641 4.228212 3.666527 15 H 2.684837 3.627362 3.641429 3.694923 2.965437 16 N 1.509233 2.117381 2.131294 2.122371 2.127706 17 O 2.854110 2.025484 2.082734 2.458985 3.234385 18 H 3.626371 2.774782 2.200659 3.201086 4.132697 11 12 13 14 15 11 H 0.000000 12 C 2.729932 0.000000 13 H 3.105207 1.090674 0.000000 14 H 3.708569 1.090789 1.787937 0.000000 15 H 2.487929 1.090180 1.783135 1.783974 0.000000 16 N 2.126427 1.503893 2.127520 2.129374 2.123787 17 O 3.833348 3.695993 3.942428 3.984095 4.512486 18 H 4.509785 4.205165 4.593248 4.285234 5.017454 16 17 18 16 N 0.000000 17 O 2.407273 0.000000 18 H 2.953074 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528650 2.6802249 2.6737030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35127 -14.63752 -10.47074 -10.41272 -10.41091 Alpha occ. eigenvalues -- -10.40419 -1.24402 -1.17537 -0.92488 -0.91948 Alpha occ. eigenvalues -- -0.90389 -0.80326 -0.73457 -0.70801 -0.69721 Alpha occ. eigenvalues -- -0.66944 -0.63564 -0.60343 -0.59480 -0.58367 Alpha occ. eigenvalues -- -0.57758 -0.57476 -0.57240 -0.52930 -0.48759 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06442 -0.06155 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02503 -0.01877 -0.01196 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01066 0.02306 0.03737 Alpha virt. eigenvalues -- 0.04672 0.07484 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33227 0.37270 0.42197 0.43045 Alpha virt. eigenvalues -- 0.46484 0.53806 0.54802 0.56265 0.58432 Alpha virt. eigenvalues -- 0.59621 0.62402 0.64452 0.66458 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69453 0.70829 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74016 0.74220 0.75659 0.77516 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89923 0.99101 1.03815 1.06084 Alpha virt. eigenvalues -- 1.19234 1.26027 1.26835 1.27802 1.30635 Alpha virt. eigenvalues -- 1.31486 1.42944 1.43179 1.55196 1.60216 Alpha virt. eigenvalues -- 1.60809 1.62959 1.63731 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68974 1.69914 1.72326 1.82403 1.82520 Alpha virt. eigenvalues -- 1.83685 1.85762 1.86324 1.87873 1.89285 Alpha virt. eigenvalues -- 1.90827 1.91282 1.91721 1.93148 1.93497 Alpha virt. eigenvalues -- 2.05311 2.11110 2.11926 2.14381 2.20450 Alpha virt. eigenvalues -- 2.22419 2.23126 2.27116 2.39892 2.40656 Alpha virt. eigenvalues -- 2.41764 2.44846 2.45103 2.46127 2.47685 Alpha virt. eigenvalues -- 2.48942 2.50540 2.52993 2.63709 2.66911 Alpha virt. eigenvalues -- 2.68476 2.70202 2.73460 2.74438 2.74781 Alpha virt. eigenvalues -- 2.76844 2.81830 2.97625 3.03969 3.04958 Alpha virt. eigenvalues -- 3.06837 3.21022 3.22183 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25569 3.28293 3.31118 3.33361 3.79762 Alpha virt. eigenvalues -- 3.98770 4.31199 4.33471 4.34015 4.34734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942789 0.392157 0.387543 0.386623 -0.033175 -0.046599 2 H 0.392157 0.493706 -0.023188 -0.021882 0.003679 -0.003364 3 H 0.387543 -0.023188 0.514772 -0.023881 -0.002096 0.003935 4 H 0.386623 -0.021882 -0.023881 0.498246 -0.003743 -0.002799 5 C -0.033175 0.003679 -0.002096 -0.003743 4.733887 -0.039809 6 C -0.046599 -0.003364 0.003935 -0.002799 -0.039809 4.938257 7 H 0.004593 -0.000144 -0.000034 0.000227 0.402633 -0.004804 8 H -0.005394 -0.000040 0.003614 0.000185 0.386345 0.004342 9 H -0.003001 -0.000308 0.000014 0.003208 -0.005800 0.389132 10 H 0.003874 0.000019 -0.000202 0.000042 -0.002215 0.389067 11 H -0.003245 0.003398 0.000049 -0.000538 0.003543 0.391117 12 C -0.042092 -0.002642 -0.003161 0.004098 -0.035585 -0.043566 13 H 0.004070 0.000010 0.000004 -0.000187 -0.002561 -0.003419 14 H -0.003092 -0.000386 0.003268 0.000036 -0.003342 0.003939 15 H -0.003448 0.002946 -0.000344 -0.000054 0.002800 -0.002435 16 N 0.225068 -0.028517 -0.030478 -0.032508 0.165981 0.234241 17 O -0.000116 0.000204 -0.000481 0.010624 0.274718 -0.004478 18 H 0.001958 -0.000017 -0.000044 0.000195 -0.025464 0.000025 7 8 9 10 11 12 1 C 0.004593 -0.005394 -0.003001 0.003874 -0.003245 -0.042092 2 H -0.000144 -0.000040 -0.000308 0.000019 0.003398 -0.002642 3 H -0.000034 0.003614 0.000014 -0.000202 0.000049 -0.003161 4 H 0.000227 0.000185 0.003208 0.000042 -0.000538 0.004098 5 C 0.402633 0.386345 -0.005800 -0.002215 0.003543 -0.035585 6 C -0.004804 0.004342 0.389132 0.389067 0.391117 -0.043566 7 H 0.530635 -0.033466 -0.000239 0.003717 -0.000042 -0.000490 8 H -0.033466 0.556316 0.000336 -0.000023 -0.000158 0.000313 9 H -0.000239 0.000336 0.473983 -0.021562 -0.022299 0.003706 10 H 0.003717 -0.000023 -0.021562 0.506188 -0.024008 -0.002718 11 H -0.000042 -0.000158 -0.022299 -0.024008 0.505074 -0.003287 12 C -0.000490 0.000313 0.003706 -0.002718 -0.003287 4.920401 13 H 0.004626 -0.000731 0.000017 0.003257 -0.000321 0.389734 14 H -0.000399 0.003943 -0.000181 0.000042 -0.000009 0.389132 15 H -0.000247 -0.000068 0.000006 -0.000518 0.003097 0.391297 16 N -0.049003 -0.039468 -0.028617 -0.030277 -0.029295 0.232373 17 O -0.037679 -0.025112 0.011008 -0.000240 0.000073 0.002111 18 H 0.005445 -0.011232 -0.000288 0.000003 -0.000005 -0.000083 13 14 15 16 17 18 1 C 0.004070 -0.003092 -0.003448 0.225068 -0.000116 0.001958 2 H 0.000010 -0.000386 0.002946 -0.028517 0.000204 -0.000017 3 H 0.000004 0.003268 -0.000344 -0.030478 -0.000481 -0.000044 4 H -0.000187 0.000036 -0.000054 -0.032508 0.010624 0.000195 5 C -0.002561 -0.003342 0.002800 0.165981 0.274718 -0.025464 6 C -0.003419 0.003939 -0.002435 0.234241 -0.004478 0.000025 7 H 0.004626 -0.000399 -0.000247 -0.049003 -0.037679 0.005445 8 H -0.000731 0.003943 -0.000068 -0.039468 -0.025112 -0.011232 9 H 0.000017 -0.000181 0.000006 -0.028617 0.011008 -0.000288 10 H 0.003257 0.000042 -0.000518 -0.030277 -0.000240 0.000003 11 H -0.000321 -0.000009 0.003097 -0.029295 0.000073 -0.000005 12 C 0.389734 0.389132 0.391297 0.232373 0.002111 -0.000083 13 H 0.501407 -0.023641 -0.023140 -0.029910 0.000045 0.000004 14 H -0.023641 0.506258 -0.023207 -0.029717 0.000026 -0.000013 15 H -0.023140 -0.023207 0.496925 -0.027542 -0.000081 0.000003 16 N -0.029910 -0.029717 -0.027542 6.962765 -0.062566 0.000500 17 O 0.000045 0.000026 -0.000081 -0.062566 8.022686 0.297601 18 H 0.000004 -0.000013 0.000003 0.000500 0.297601 0.376951 Mulliken charges: 1 1 C -0.208511 2 H 0.184370 3 H 0.170709 4 H 0.182108 5 C 0.180205 6 C -0.202782 7 H 0.174674 8 H 0.160299 9 H 0.200885 10 H 0.175553 11 H 0.176856 12 C -0.199541 13 H 0.180735 14 H 0.177343 15 H 0.184010 16 N -0.403031 17 O -0.488343 18 H 0.354462 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328676 5 C 0.515178 6 C 0.350512 12 C 0.342547 16 N -0.403031 17 O -0.133881 Electronic spatial extent (au): = 1788.0668 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5420 Y= 2.3715 Z= 7.1912 Tot= 11.4151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8444 YY= -23.8809 ZZ= -23.0289 XY= -3.5071 XZ= -14.1568 YZ= 3.3804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0737 YY= -2.9628 ZZ= -2.1109 XY= -3.5071 XZ= -14.1568 YZ= 3.3804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.1536 YYY= -51.7624 ZZZ= -182.3872 XYY= 38.3059 XXY= -8.7514 XXZ= -33.4265 XZZ= 29.5045 YZZ= -7.9508 YYZ= -42.6844 XYZ= -3.6396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.3260 YYYY= -286.9480 ZZZZ= -993.3640 XXXY= 75.8964 XXXZ= 238.4530 YYYX= 95.3751 YYYZ= -74.9984 ZZZX= 255.7307 ZZZY= -29.7049 XXYY= -143.5725 XXZZ= -228.0292 YYZZ= -158.3416 XXYZ= -11.9378 YYXZ= 63.1599 ZZXY= 27.1831 N-N= 2.849017014369D+02 E-N=-1.231889968945D+03 KE= 2.866398369953D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|TE W111|19-Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity in t=ultrafine scf=conver=9||[N(CH3)3]+ optimization||1,1|C,-3.0978106777 ,0.1817486495,1.4165678706|H,-3.7883318546,0.9886480729,1.1709974712|H ,-3.0292866791,-0.5122667296,0.5772632241|H,-3.4358257683,-0.334571933 ,2.3137998375|C,-0.736209174,-0.365678549,2.0315051751|C,-1.8166737544 ,1.7225056807,2.8480613388|H,0.212977795,0.1431996456,2.2171506715|H,- 0.6639251052,-0.990156685,1.1360154|H,-2.0965923704,1.1590796127,3.736 6130382|H,-0.8389650377,2.1840298428,2.9907820558|H,-2.5613138649,2.48 66745776,2.6250282245|C,-1.2359254372,1.4851005622,0.4587581557|H,-0.2 373501921,1.8757795278,0.6582260195|H,-1.2050284684,0.7882672602,-0.37 98650428|H,-1.9133921086,2.3079135737,0.2296092721|N,-1.7379556035,0.7 680137137,1.6816423623|O,-1.1383970998,-1.0318273983,3.1635555309|H,-1 .5266561991,-1.8908362445,2.9491268551||Version=EM64W-G09RevD.01|HF=-2 89.3947076|RMSD=7.904e-010|RMSF=1.485e-005|Dipole=-0.2602052,0.0634049 ,-0.7958363|Quadrupole=3.7721656,-2.2028001,-1.5693655,-2.6074086,-10. 5252307,2.5132806|PG=C01 [X(C4H12N1O1)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 20 minutes 23.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:12:41 2013.