Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_P(CH3)4+_Opt_631G_dp_new.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ MWT P(CH3)4+ Optimization B3LYP 631G ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P -1.08359 0.10836 0. C -0.47691 0.96631 -1.48602 H -0.83517 1.97455 -1.487 H 0.59308 0.96799 -1.48505 H -0.83199 0.46078 -2.35967 C -0.47691 0.96631 1.48602 H -0.83337 1.97519 1.4859 H -0.83379 0.46205 2.35968 H 0.59309 0.96608 1.48615 C -0.47695 -1.60756 0. H -0.83349 -2.11191 0.87373 H -0.83375 -2.112 -0.87357 H 0.59305 -1.60757 -0.00016 C -2.90359 0.10838 0. H -3.26026 -0.39591 -0.87371 H -3.26026 -0.39612 0.87359 H -3.26025 1.11719 0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9862 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9862 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0138 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9862 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0138 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9862 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0138 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9862 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9862 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9911 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0089 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9911 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.991 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9911 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0089 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0089 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9911 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9911 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9933 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9933 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0067 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9933 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0067 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.9933 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0067 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9933 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.083591 0.108359 0.000000 2 6 0 -0.476914 0.966307 -1.486024 3 1 0 -0.835165 1.974551 -1.487003 4 1 0 0.593084 0.967989 -1.485046 5 1 0 -0.831989 0.460781 -2.359674 6 6 0 -0.476914 0.966307 1.486024 7 1 0 -0.833370 1.975188 1.485903 8 1 0 -0.833785 0.462049 2.359675 9 1 0 0.593086 0.966084 1.486146 10 6 0 -0.476946 -1.607561 0.000000 11 1 0 -0.833490 -2.111913 0.873730 12 1 0 -0.833747 -2.112004 -0.873573 13 1 0 0.593054 -1.607574 -0.000157 14 6 0 -2.903591 0.108382 0.000000 15 1 0 -3.260264 -0.395915 -0.873710 16 1 0 -3.260264 -0.396119 0.873593 17 1 0 -3.260246 1.117192 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399076 1.070000 0.000000 4 H 2.399076 1.070000 1.747303 0.000000 5 H 2.399076 1.070000 1.747303 1.747303 0.000000 6 C 1.820000 2.972048 3.159713 3.157872 3.895001 7 H 2.399076 3.158678 2.972906 3.446122 4.133024 8 H 2.399076 3.895001 4.133352 4.132047 4.719350 9 H 2.399076 3.158907 3.449133 2.971193 4.132372 10 C 1.820000 2.972047 3.895000 3.159712 3.157872 11 H 2.399076 3.895001 4.719349 4.133369 4.132029 12 H 2.399076 3.158865 4.132340 3.449073 2.971148 13 H 2.399076 3.158718 4.133055 2.972947 3.446180 14 C 1.820000 2.972048 3.157872 3.895000 3.159713 15 H 2.399076 3.158736 3.446207 4.133068 2.972967 16 H 2.399076 3.895001 4.132020 4.719349 4.133378 17 H 2.399076 3.158848 2.971129 4.132327 3.449047 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.972047 3.895001 3.158905 3.158677 0.000000 11 H 3.158717 4.132693 2.972089 3.447353 1.070000 12 H 3.895001 4.719350 4.132752 4.132645 1.070000 13 H 3.158866 4.132704 3.447901 2.972005 1.070000 14 C 2.972048 3.158906 3.158677 3.895001 2.972048 15 H 3.895001 4.132761 4.132636 4.719350 3.158847 16 H 3.158847 3.447873 2.971984 4.132690 3.158736 17 H 3.158737 2.972110 3.447380 4.132708 3.895001 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 3.158866 3.158718 3.895001 0.000000 15 H 3.447816 2.972028 4.132708 1.070000 0.000000 16 H 2.972067 3.447439 4.132690 1.070000 1.747303 17 H 4.132731 4.132667 4.719351 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 -1.026940 -0.189901 1.490547 3 1 0 -1.791225 0.558931 1.494882 4 1 0 -1.478180 -1.160098 1.491550 5 1 0 -0.415165 -0.080182 2.361520 6 6 0 -1.039990 -0.189899 -1.481472 7 1 0 -1.805611 0.557572 -1.477988 8 1 0 -0.436283 -0.078015 -2.357782 9 1 0 -1.489499 -1.160898 -1.479621 10 6 0 1.302022 -1.271655 -0.005718 11 1 0 1.905676 -1.160108 -0.882107 12 1 0 1.913539 -1.159914 0.865178 13 1 0 0.852323 -2.242565 -0.003586 14 6 0 0.764909 1.651455 -0.003357 15 1 0 1.376239 1.763141 0.867677 16 1 0 1.368752 1.763057 -0.879610 17 1 0 -0.000566 2.399076 -0.000114 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3161004 3.3161000 3.3160989 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7075035127 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.45D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -500.822751162 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34212 -10.37086 -10.37086 -10.37086 -10.37086 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99534 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58544 -0.58544 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10832 -0.10832 -0.10832 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03509 -0.03508 -0.03367 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19818 0.19819 0.19819 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30161 0.43604 0.43604 0.43604 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47429 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56946 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83466 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10285 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23406 1.30544 1.30544 1.50023 1.50023 Alpha virt. eigenvalues -- 1.50023 1.75463 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90160 1.90160 Alpha virt. eigenvalues -- 1.90160 1.96713 1.96713 1.96713 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49598 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69946 2.69946 2.69946 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03094 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28713 Alpha virt. eigenvalues -- 3.28714 3.29304 3.29304 3.29304 3.35082 Alpha virt. eigenvalues -- 4.26290 4.27592 4.27593 4.27593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.172932 0.346005 -0.022388 -0.022389 -0.022390 0.346006 2 C 0.346005 5.118069 0.381923 0.381922 0.381922 -0.031709 3 H -0.022388 0.381923 0.480434 -0.016513 -0.016513 -0.001802 4 H -0.022389 0.381922 -0.016513 0.480437 -0.016514 -0.001812 5 H -0.022390 0.381922 -0.016513 -0.016514 0.480437 0.001703 6 C 0.346006 -0.031709 -0.001802 -0.001812 0.001703 5.118067 7 H -0.022390 -0.001806 0.000797 -0.000153 0.000006 0.381925 8 H -0.022389 0.001703 0.000006 0.000006 -0.000031 0.381922 9 H -0.022387 -0.001808 -0.000151 0.000801 0.000006 0.381920 10 C 0.346000 -0.031708 0.001703 -0.001802 -0.001813 -0.031708 11 H -0.022390 0.001703 -0.000031 0.000006 0.000006 -0.001807 12 H -0.022388 -0.001809 0.000006 -0.000151 0.000801 0.001703 13 H -0.022390 -0.001806 0.000006 0.000797 -0.000153 -0.001807 14 C 0.346002 -0.031709 -0.001813 0.001703 -0.001802 -0.031709 15 H -0.022391 -0.001806 -0.000153 0.000006 0.000797 0.001703 16 H -0.022389 0.001703 0.000006 -0.000031 0.000006 -0.001808 17 H -0.022387 -0.001809 0.000801 0.000006 -0.000151 -0.001807 7 8 9 10 11 12 1 P -0.022390 -0.022389 -0.022387 0.346000 -0.022390 -0.022388 2 C -0.001806 0.001703 -0.001808 -0.031708 0.001703 -0.001809 3 H 0.000797 0.000006 -0.000151 0.001703 -0.000031 0.000006 4 H -0.000153 0.000006 0.000801 -0.001802 0.000006 -0.000151 5 H 0.000006 -0.000031 0.000006 -0.001813 0.000006 0.000801 6 C 0.381925 0.381922 0.381920 -0.031708 -0.001807 0.001703 7 H 0.480434 -0.016513 -0.016513 0.001703 0.000006 -0.000031 8 H -0.016513 0.480437 -0.016514 -0.001807 0.000799 0.000006 9 H -0.016513 -0.016514 0.480438 -0.001808 -0.000152 0.000006 10 C 0.001703 -0.001807 -0.001808 5.118048 0.381923 0.381922 11 H 0.000006 0.000799 -0.000152 0.381923 0.480444 -0.016515 12 H -0.000031 0.000006 0.000006 0.381922 -0.016515 0.480443 13 H 0.000006 -0.000152 0.000799 0.381925 -0.016514 -0.016514 14 C -0.001807 -0.001807 0.001703 -0.031708 -0.001807 -0.001807 15 H 0.000006 0.000006 -0.000031 -0.001807 -0.000152 0.000799 16 H -0.000152 0.000799 0.000006 -0.001807 0.000799 -0.000152 17 H 0.000799 -0.000152 0.000006 0.001702 0.000006 0.000006 13 14 15 16 17 1 P -0.022390 0.346002 -0.022391 -0.022389 -0.022387 2 C -0.001806 -0.031709 -0.001806 0.001703 -0.001809 3 H 0.000006 -0.001813 -0.000153 0.000006 0.000801 4 H 0.000797 0.001703 0.000006 -0.000031 0.000006 5 H -0.000153 -0.001802 0.000797 0.000006 -0.000151 6 C -0.001807 -0.031709 0.001703 -0.001808 -0.001807 7 H 0.000006 -0.001807 0.000006 -0.000152 0.000799 8 H -0.000152 -0.001807 0.000006 0.000799 -0.000152 9 H 0.000799 0.001703 -0.000031 0.000006 0.000006 10 C 0.381925 -0.031708 -0.001807 -0.001807 0.001702 11 H -0.016514 -0.001807 -0.000152 0.000799 0.000006 12 H -0.016514 -0.001807 0.000799 -0.000152 0.000006 13 H 0.480439 0.001702 0.000006 0.000006 -0.000031 14 C 0.001702 5.118063 0.381924 0.381923 0.381921 15 H 0.000006 0.381924 0.480438 -0.016513 -0.016514 16 H 0.000006 0.381923 -0.016513 0.480438 -0.016514 17 H -0.000031 0.381921 -0.016514 -0.016514 0.480439 Mulliken charges: 1 1 P 0.711722 2 C -0.508979 3 H 0.193682 4 H 0.193682 5 H 0.193682 6 C -0.508978 7 H 0.193683 8 H 0.193682 9 H 0.193681 10 C -0.508958 11 H 0.193677 12 H 0.193676 13 H 0.193679 14 C -0.508972 15 H 0.193681 16 H 0.193680 17 H 0.193679 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711722 2 C 0.072067 6 C 0.072068 10 C 0.072074 14 C 0.072068 Electronic spatial extent (au): = 600.2140 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2411 YY= -31.2411 ZZ= -31.2411 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2003 YYY= 1.0877 ZZZ= 0.0267 XYY= 1.8322 XXY= -0.7127 XXZ= -0.0179 XZZ= -2.0327 YZZ= -0.3748 YYZ= -0.0088 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1617 YYYY= -232.6484 ZZZZ= -233.3430 XXXY= -3.7926 XXXZ= 0.0879 YYYX= 1.7993 YYYZ= 0.0004 ZZZX= -0.0431 ZZZY= -0.0349 XXYY= -75.0933 XXZZ= -74.3987 YYZZ= -84.9122 XXYZ= 0.0345 YYXZ= -0.0447 ZZXY= 1.9933 N-N= 2.637075035127D+02 E-N=-1.695834037610D+03 KE= 4.982226638936D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004065 -0.000045834 0.000000656 2 6 -0.006079051 -0.008581995 0.014878116 3 1 -0.005163046 0.015425647 -0.000520761 4 1 0.016264914 0.000318382 -0.000498104 5 1 -0.005124362 -0.007287918 -0.013623014 6 6 -0.006080821 -0.008581864 -0.014878545 7 1 -0.005139938 0.015434352 0.000507486 8 1 -0.005147730 -0.007270831 0.013623413 9 1 0.016264464 0.000293312 0.000511479 10 6 -0.006067578 0.017204664 0.000001075 11 1 -0.005139677 -0.008156518 0.013111683 12 1 -0.005144100 -0.008157586 -0.013109060 13 1 0.016262757 -0.000588503 -0.000002729 14 6 0.018226228 -0.000005979 -0.000001569 15 1 -0.005976755 -0.007566045 -0.013110719 16 1 -0.005976181 -0.007569396 0.013108649 17 1 -0.005975058 0.015136112 0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.018226228 RMS 0.009401183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016266874 RMS 0.006230555 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.39037823D-03 EMin= 8.99690565D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636166 RMS(Int)= 0.00003667 Iteration 2 RMS(Cart)= 0.00005288 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00029 0.00000 -0.00112 -0.00112 3.43818 R2 3.43930 -0.00029 0.00000 -0.00113 -0.00113 3.43818 R3 3.43930 -0.00031 0.00000 -0.00124 -0.00124 3.43807 R4 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R5 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R6 2.02201 0.01627 0.00000 0.04273 0.04273 2.06473 R7 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R8 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R9 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R10 2.02201 0.01627 0.00000 0.04273 0.04273 2.06473 R11 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R12 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R13 2.02201 0.01626 0.00000 0.04271 0.04271 2.06472 R14 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R15 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R16 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 A1 1.91063 0.00000 0.00000 -0.00006 -0.00006 1.91057 A2 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A3 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A4 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A5 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A6 1.91063 0.00000 0.00000 0.00007 0.00007 1.91070 A7 1.91063 0.00059 0.00000 0.00353 0.00352 1.91415 A8 1.91063 0.00060 0.00000 0.00354 0.00353 1.91416 A9 1.91063 0.00060 0.00000 0.00356 0.00355 1.91419 A10 1.91063 -0.00060 0.00000 -0.00355 -0.00356 1.90707 A11 1.91063 -0.00060 0.00000 -0.00353 -0.00354 1.90710 A12 1.91063 -0.00060 0.00000 -0.00354 -0.00355 1.90709 A13 1.91063 0.00060 0.00000 0.00353 0.00353 1.91416 A14 1.91063 0.00060 0.00000 0.00357 0.00356 1.91419 A15 1.91063 0.00059 0.00000 0.00353 0.00352 1.91415 A16 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A17 1.91063 -0.00060 0.00000 -0.00355 -0.00356 1.90707 A18 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A19 1.91063 0.00059 0.00000 0.00353 0.00352 1.91416 A20 1.91063 0.00059 0.00000 0.00353 0.00352 1.91415 A21 1.91063 0.00060 0.00000 0.00355 0.00354 1.91417 A22 1.91063 -0.00059 0.00000 -0.00353 -0.00354 1.90709 A23 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A24 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A25 1.91063 0.00060 0.00000 0.00355 0.00355 1.91418 A26 1.91063 0.00060 0.00000 0.00355 0.00354 1.91418 A27 1.91063 0.00059 0.00000 0.00350 0.00349 1.91412 A28 1.91063 -0.00059 0.00000 -0.00351 -0.00352 1.90711 A29 1.91063 -0.00060 0.00000 -0.00354 -0.00355 1.90708 A30 1.91063 -0.00060 0.00000 -0.00354 -0.00355 1.90708 D1 -1.04914 0.00001 0.00000 0.00025 0.00025 -1.04889 D2 1.04526 0.00000 0.00000 0.00022 0.00022 1.04548 D3 3.13965 0.00001 0.00000 0.00024 0.00024 3.13989 D4 3.13965 0.00001 0.00000 0.00024 0.00024 3.13990 D5 -1.04914 0.00000 0.00000 0.00021 0.00021 -1.04892 D6 1.04526 0.00001 0.00000 0.00023 0.00023 1.04549 D7 1.04526 0.00000 0.00000 0.00016 0.00016 1.04542 D8 3.13965 0.00000 0.00000 0.00013 0.00013 3.13979 D9 -1.04914 0.00000 0.00000 0.00015 0.00015 -1.04899 D10 1.04696 0.00000 0.00000 -0.00009 -0.00009 1.04687 D11 3.14135 0.00000 0.00000 -0.00007 -0.00007 3.14128 D12 -1.04744 0.00000 0.00000 -0.00006 -0.00006 -1.04750 D13 3.14135 0.00000 0.00000 -0.00008 -0.00008 3.14127 D14 -1.04744 0.00000 0.00000 -0.00006 -0.00006 -1.04750 D15 1.04696 0.00000 0.00000 -0.00005 -0.00005 1.04691 D16 -1.04744 0.00000 0.00000 0.00000 0.00000 -1.04743 D17 1.04696 0.00000 0.00000 0.00002 0.00002 1.04698 D18 3.14135 0.00000 0.00000 0.00003 0.00003 3.14139 D19 3.14144 0.00000 0.00000 -0.00003 -0.00003 3.14141 D20 -1.04735 0.00000 0.00000 -0.00003 -0.00003 -1.04739 D21 1.04704 0.00000 0.00000 -0.00003 -0.00003 1.04701 D22 1.04704 0.00000 0.00000 0.00002 0.00002 1.04706 D23 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D24 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D25 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D26 1.04704 0.00000 0.00000 -0.00001 -0.00001 1.04703 D27 3.14144 0.00000 0.00000 -0.00001 -0.00001 3.14142 D28 1.04708 0.00000 0.00000 0.00003 0.00003 1.04711 D29 3.14148 0.00000 0.00000 0.00007 0.00007 3.14155 D30 -1.04731 0.00000 0.00000 0.00005 0.00005 -1.04726 D31 3.14148 -0.00001 0.00000 -0.00009 -0.00009 3.14139 D32 -1.04731 0.00000 0.00000 -0.00004 -0.00004 -1.04735 D33 1.04708 0.00000 0.00000 -0.00006 -0.00006 1.04702 D34 -1.04731 0.00000 0.00000 -0.00003 -0.00003 -1.04734 D35 1.04708 0.00000 0.00000 0.00002 0.00002 1.04710 D36 3.14148 0.00000 0.00000 0.00000 0.00000 3.14147 Item Value Threshold Converged? Maximum Force 0.016267 0.000450 NO RMS Force 0.006231 0.000300 NO Maximum Displacement 0.042392 0.001800 NO RMS Displacement 0.016365 0.001200 NO Predicted change in Energy=-4.288364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.083601 0.108278 0.000001 2 6 0 -0.477137 0.966013 -1.485504 3 1 0 -0.840986 1.996249 -1.489690 4 1 0 0.615465 0.969517 -1.487935 5 1 0 -0.838032 0.452536 -2.379873 6 6 0 -0.477151 0.966022 1.485506 7 1 0 -0.839303 1.996861 1.488649 8 1 0 -0.839747 0.453753 2.379880 9 1 0 0.615452 0.967727 1.488976 10 6 0 -0.477109 -1.607003 0.000009 11 1 0 -0.839349 -2.125227 0.891087 12 1 0 -0.839620 -2.125327 -0.890900 13 1 0 0.615488 -1.610846 -0.000156 14 6 0 -2.902981 0.108359 -0.000011 15 1 0 -3.270851 -0.405907 -0.891072 16 1 0 -3.270859 -0.406120 0.890923 17 1 0 -3.270731 1.137218 0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819405 0.000000 3 H 2.417122 1.092607 0.000000 4 H 2.417130 1.092610 1.781973 0.000000 5 H 2.417151 1.092612 1.781989 1.781987 0.000000 6 C 1.819404 2.971010 3.169469 3.167834 3.916000 7 H 2.417126 3.168501 2.978340 3.468694 4.165381 8 H 2.417155 3.916004 4.165677 4.164571 4.759753 9 H 2.417122 3.168799 3.471530 2.976912 4.164857 10 C 1.819346 2.971054 3.915997 3.169567 3.167934 11 H 2.417072 3.916012 4.759692 4.165774 4.164618 12 H 2.417069 3.168806 4.164846 3.471569 2.976982 13 H 2.417082 3.168641 4.165472 2.978550 3.468906 14 C 1.819380 2.971023 3.167822 3.915989 3.169576 15 H 2.417119 3.168652 3.468854 4.165513 2.978601 16 H 2.417115 3.915998 4.164490 4.759712 4.165818 17 H 2.417076 3.168679 2.976760 4.164724 3.471474 6 7 8 9 10 6 C 0.000000 7 H 1.092608 0.000000 8 H 1.092612 1.781986 0.000000 9 H 1.092609 1.781973 1.781988 0.000000 10 C 2.971054 3.916001 3.168912 3.168588 0.000000 11 H 3.168650 4.165175 2.977858 3.469911 1.092609 12 H 3.916010 4.759694 4.165292 4.165096 1.092608 13 H 3.168801 4.165153 3.470568 2.977675 1.092603 14 C 2.971026 3.168803 3.168613 3.915988 2.971081 15 H 3.916003 4.165188 4.165142 4.759711 3.168856 16 H 3.168771 3.470455 2.977697 4.165157 3.168736 17 H 3.168565 2.977680 3.469887 4.165078 3.916002 11 12 13 14 15 11 H 0.000000 12 H 1.781987 0.000000 13 H 1.781980 1.781980 0.000000 14 C 3.168839 3.168674 3.916029 0.000000 15 H 3.470498 2.977800 4.165241 1.092606 0.000000 16 H 2.977847 3.470085 4.165222 1.092606 1.781995 17 H 4.165214 4.165141 4.759680 1.092608 1.781976 16 17 16 H 0.000000 17 H 1.781977 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000043 0.000034 -0.000005 2 6 0 -0.403524 -0.763431 1.601397 3 1 0 -1.466227 -1.015537 1.631297 4 1 0 0.186726 -1.673231 1.734310 5 1 0 -0.175854 -0.064619 2.409870 6 6 0 -0.378396 -1.169126 -1.341676 7 1 0 -1.440622 -1.423967 -1.318794 8 1 0 -0.137525 -0.713810 -2.305247 9 1 0 0.213416 -2.078762 -1.214730 10 6 0 1.769704 0.420140 -0.042806 11 1 0 2.015740 0.878818 -1.003469 12 1 0 2.000596 1.122433 0.761722 13 1 0 2.366140 -0.486007 0.087369 14 6 0 -0.987834 1.512381 -0.216909 15 1 0 -0.763260 2.216965 0.587402 16 1 0 -0.748005 1.973749 -1.177851 17 1 0 -2.051463 1.263673 -0.191833 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3025269 3.3024628 3.3024472 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4785071610 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.43D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_P(CH3)4+_Opt_631G_dp_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873588 0.060913 -0.027429 -0.482060 Ang= 58.24 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -500.826970523 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001591 0.000041618 -0.000005384 2 6 -0.000834278 -0.001188273 0.002047501 3 1 0.000111240 0.000420128 -0.000418945 4 1 0.000356917 0.000237999 -0.000422564 5 1 0.000106754 0.000157327 -0.000569386 6 6 -0.000832788 -0.001184957 -0.002044258 7 1 0.000106832 0.000418597 0.000418890 8 1 0.000109635 0.000153595 0.000569351 9 1 0.000357469 0.000243481 0.000421551 10 6 -0.000834789 0.002350522 0.000001452 11 1 0.000109517 -0.000575251 0.000152914 12 1 0.000109631 -0.000576479 -0.000152646 13 1 0.000363515 -0.000487195 -0.000001253 14 6 0.002506033 -0.000003104 0.000002178 15 1 -0.000578177 -0.000092586 -0.000151517 16 1 -0.000580789 -0.000090918 0.000151408 17 1 -0.000578311 0.000175497 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506033 RMS 0.000760002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781993 RMS 0.000347455 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-4.29D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4709D-01 Trust test= 9.84D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05281 Eigenvalues --- 0.05281 0.05282 0.06116 0.06116 0.06116 Eigenvalues --- 0.06116 0.06116 0.06116 0.06116 0.06116 Eigenvalues --- 0.14671 0.14671 0.15798 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24530 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37612 RFO step: Lambda=-4.75342251D-05 EMin= 8.99690230D-03 Quartic linear search produced a step of 0.03035. Iteration 1 RMS(Cart)= 0.00156162 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43818 -0.00078 -0.00003 -0.00325 -0.00328 3.43489 R2 3.43818 -0.00078 -0.00003 -0.00323 -0.00327 3.43491 R3 3.43807 -0.00075 -0.00004 -0.00313 -0.00317 3.43490 R4 3.43813 -0.00077 -0.00004 -0.00319 -0.00323 3.43490 R5 2.06473 0.00036 0.00130 -0.00001 0.00129 2.06602 R6 2.06473 0.00036 0.00130 -0.00001 0.00129 2.06602 R7 2.06474 0.00036 0.00130 -0.00002 0.00128 2.06602 R8 2.06473 0.00036 0.00130 -0.00001 0.00129 2.06602 R9 2.06474 0.00036 0.00130 -0.00001 0.00128 2.06602 R10 2.06473 0.00036 0.00130 -0.00001 0.00129 2.06602 R11 2.06473 0.00036 0.00130 0.00000 0.00129 2.06602 R12 2.06473 0.00036 0.00130 0.00000 0.00129 2.06602 R13 2.06472 0.00036 0.00130 0.00001 0.00130 2.06602 R14 2.06473 0.00036 0.00130 0.00000 0.00129 2.06602 R15 2.06473 0.00036 0.00130 0.00000 0.00129 2.06602 R16 2.06473 0.00036 0.00130 -0.00001 0.00129 2.06602 A1 1.91057 0.00000 0.00000 0.00005 0.00005 1.91062 A2 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A3 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065 A4 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A5 1.91061 0.00000 0.00000 0.00002 0.00002 1.91062 A6 1.91070 0.00000 0.00000 -0.00007 -0.00007 1.91063 A7 1.91415 0.00050 0.00011 0.00313 0.00323 1.91738 A8 1.91416 0.00050 0.00011 0.00311 0.00321 1.91737 A9 1.91419 0.00049 0.00011 0.00310 0.00320 1.91739 A10 1.90707 -0.00050 -0.00011 -0.00313 -0.00324 1.90383 A11 1.90710 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A12 1.90709 -0.00050 -0.00011 -0.00314 -0.00326 1.90383 A13 1.91416 0.00049 0.00011 0.00310 0.00320 1.91736 A14 1.91419 0.00049 0.00011 0.00308 0.00319 1.91738 A15 1.91415 0.00050 0.00011 0.00315 0.00325 1.91740 A16 1.90709 -0.00050 -0.00011 -0.00313 -0.00325 1.90384 A17 1.90707 -0.00050 -0.00011 -0.00312 -0.00324 1.90383 A18 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A19 1.91416 0.00050 0.00011 0.00312 0.00322 1.91738 A20 1.91415 0.00050 0.00011 0.00313 0.00323 1.91739 A21 1.91417 0.00050 0.00011 0.00313 0.00324 1.91741 A22 1.90709 -0.00050 -0.00011 -0.00316 -0.00327 1.90382 A23 1.90709 -0.00050 -0.00011 -0.00315 -0.00326 1.90383 A24 1.90709 -0.00050 -0.00011 -0.00316 -0.00327 1.90382 A25 1.91418 0.00050 0.00011 0.00311 0.00321 1.91739 A26 1.91418 0.00050 0.00011 0.00314 0.00324 1.91742 A27 1.91412 0.00050 0.00011 0.00314 0.00324 1.91736 A28 1.90711 -0.00050 -0.00011 -0.00318 -0.00330 1.90382 A29 1.90708 -0.00050 -0.00011 -0.00313 -0.00324 1.90384 A30 1.90708 -0.00050 -0.00011 -0.00314 -0.00325 1.90383 D1 -1.04889 0.00000 0.00001 0.00028 0.00029 -1.04860 D2 1.04548 0.00000 0.00001 0.00030 0.00031 1.04579 D3 3.13989 0.00000 0.00001 0.00028 0.00029 3.14018 D4 3.13990 0.00000 0.00001 0.00029 0.00029 3.14019 D5 -1.04892 0.00000 0.00001 0.00031 0.00031 -1.04861 D6 1.04549 0.00000 0.00001 0.00029 0.00029 1.04578 D7 1.04542 0.00001 0.00000 0.00036 0.00037 1.04579 D8 3.13979 0.00001 0.00000 0.00038 0.00039 3.14018 D9 -1.04899 0.00001 0.00000 0.00037 0.00037 -1.04862 D10 1.04687 0.00000 0.00000 0.00010 0.00010 1.04696 D11 3.14128 0.00000 0.00000 0.00007 0.00007 3.14135 D12 -1.04750 0.00000 0.00000 0.00007 0.00007 -1.04742 D13 3.14127 0.00000 0.00000 0.00009 0.00009 3.14136 D14 -1.04750 0.00000 0.00000 0.00006 0.00006 -1.04744 D15 1.04691 0.00000 0.00000 0.00006 0.00006 1.04697 D16 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04744 D17 1.04698 0.00000 0.00000 -0.00003 -0.00003 1.04695 D18 3.14139 0.00000 0.00000 -0.00003 -0.00003 3.14136 D19 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D20 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D21 1.04701 0.00000 0.00000 -0.00002 -0.00002 1.04699 D22 1.04706 0.00000 0.00000 -0.00004 -0.00004 1.04701 D23 3.14145 0.00000 0.00000 -0.00006 -0.00006 3.14139 D24 -1.04734 0.00000 0.00000 -0.00005 -0.00005 -1.04739 D25 -1.04736 0.00000 0.00000 -0.00001 -0.00001 -1.04738 D26 1.04703 0.00000 0.00000 -0.00002 -0.00002 1.04700 D27 3.14142 0.00000 0.00000 -0.00002 -0.00002 3.14140 D28 1.04711 0.00000 0.00000 -0.00002 -0.00001 1.04709 D29 3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14149 D30 -1.04726 0.00000 0.00000 -0.00003 -0.00003 -1.04730 D31 3.14139 0.00000 0.00000 0.00009 0.00009 3.14148 D32 -1.04735 0.00000 0.00000 0.00004 0.00004 -1.04731 D33 1.04702 0.00000 0.00000 0.00007 0.00007 1.04709 D34 -1.04734 0.00000 0.00000 0.00003 0.00003 -1.04731 D35 1.04710 0.00000 0.00000 -0.00001 -0.00001 1.04709 D36 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.003598 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-2.680608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.083591 0.108355 -0.000004 2 6 0 -0.477681 0.965214 -1.484115 3 1 0 -0.839814 1.996762 -1.491238 4 1 0 0.615584 0.970170 -1.489749 5 1 0 -0.837403 0.453919 -2.381030 6 6 0 -0.477735 0.965247 1.484118 7 1 0 -0.838511 1.997277 1.490344 8 1 0 -0.838889 0.454945 2.381026 9 1 0 0.615530 0.968760 1.490659 10 6 0 -0.477679 -1.605351 0.000014 11 1 0 -0.838472 -2.126814 0.890628 12 1 0 -0.838770 -2.126947 -0.890401 13 1 0 0.615589 -1.612747 -0.000174 14 6 0 -2.901262 0.108328 -0.000014 15 1 0 -3.272635 -0.405726 -0.890585 16 1 0 -3.272677 -0.405899 0.890438 17 1 0 -3.272636 1.136610 0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817668 0.000000 3 H 2.418529 1.093290 0.000000 4 H 2.418524 1.093291 1.781033 0.000000 5 H 2.418534 1.093289 1.781039 1.781031 0.000000 6 C 1.817675 2.968232 3.169837 3.168478 3.915378 7 H 2.418518 3.169031 2.981583 3.471354 4.167673 8 H 2.418534 3.915374 4.167928 4.166995 4.762057 9 H 2.418550 3.169290 3.473690 2.980408 4.167259 10 C 1.817669 2.968239 3.915379 3.169846 3.168497 11 H 2.418531 3.915381 4.762055 4.167947 4.167006 12 H 2.418536 3.169280 4.167250 3.473686 2.980410 13 H 2.418554 3.169101 4.167736 2.981659 3.471422 14 C 1.817672 2.968258 3.168517 3.915392 3.169888 15 H 2.418538 3.169152 3.471505 4.167774 2.981740 16 H 2.418563 3.915413 4.167011 4.762083 4.168015 17 H 2.418517 3.169226 2.980356 4.167200 3.473633 6 7 8 9 10 6 C 0.000000 7 H 1.093291 0.000000 8 H 1.093290 1.781039 0.000000 9 H 1.093290 1.781034 1.781037 0.000000 10 C 2.968255 3.915381 3.169307 3.169097 0.000000 11 H 3.169101 4.167467 2.981067 3.472282 1.093293 12 H 3.915399 4.762055 4.167541 4.167474 1.093293 13 H 3.169311 4.167532 3.472890 2.981067 1.093293 14 C 2.968239 3.169265 3.169050 3.915390 2.968241 15 H 3.915385 4.167518 4.167410 4.762075 3.169235 16 H 3.169258 3.472795 2.980978 4.167506 3.169157 17 H 3.169099 2.981038 3.472273 4.167471 3.915371 11 12 13 14 15 11 H 0.000000 12 H 1.781030 0.000000 13 H 1.781036 1.781030 0.000000 14 C 3.169259 3.169087 3.915398 0.000000 15 H 3.472753 2.980989 4.167495 1.093291 0.000000 16 H 2.981090 3.472362 4.167527 1.093290 1.781022 17 H 4.167512 4.167429 4.762064 1.093290 1.781036 16 17 16 H 0.000000 17 H 1.781029 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000002 -0.000003 0.000002 2 6 0 -1.230327 -0.588483 1.201626 3 1 0 -1.721383 0.264178 1.678194 4 1 0 -1.983643 -1.196935 0.694097 5 1 0 -0.740094 -1.193403 1.969104 6 6 0 -0.826231 1.001933 -1.271770 7 1 0 -1.316744 1.861297 -0.806824 8 1 0 -0.091525 1.359561 -1.998126 9 1 0 -1.576857 0.399088 -1.789865 10 6 0 0.811235 -1.425250 -0.783893 11 1 0 1.552825 -1.078280 -1.508424 12 1 0 1.310662 -2.032465 -0.024189 13 1 0 0.067498 -2.038627 -1.299560 14 6 0 1.245318 1.011804 0.854031 15 1 0 1.746371 0.415016 1.620892 16 1 0 1.988984 1.369193 0.136733 17 1 0 0.763912 1.871403 1.327971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3056033 3.3055978 3.3055576 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5626953889 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_P(CH3)4+_Opt_631G_dp_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718778 -0.313700 -0.084241 0.614699 Ang= -88.09 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827005617 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000013056 -0.000018618 0.000026065 2 6 -0.000234222 -0.000336392 0.000579711 3 1 0.000064262 -0.000001566 -0.000096452 4 1 -0.000028250 0.000055257 -0.000105421 5 1 0.000064487 0.000096168 -0.000049129 6 6 -0.000243626 -0.000340507 -0.000592408 7 1 0.000067075 -0.000004324 0.000103643 8 1 0.000070605 0.000094636 0.000046708 9 1 -0.000026460 0.000061392 0.000106640 10 6 -0.000238860 0.000680570 -0.000002390 11 1 0.000066404 -0.000090539 -0.000057105 12 1 0.000070305 -0.000082525 0.000057254 13 1 -0.000028920 -0.000118886 -0.000004745 14 6 0.000725886 0.000001336 -0.000004905 15 1 -0.000109840 0.000036426 0.000056138 16 1 -0.000103604 0.000032615 -0.000058606 17 1 -0.000102186 -0.000065044 -0.000004998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725886 RMS 0.000210625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410256 RMS 0.000112647 Search for a local minimum. Step number 3 out of a maximum of 92 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 DE= -3.51D-05 DEPred=-2.68D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5191D-01 5.3223D-02 Trust test= 1.31D+00 RLast= 1.77D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00899 0.00900 0.00900 0.00900 0.05281 Eigenvalues --- 0.05282 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06083 Eigenvalues --- 0.11923 0.14671 0.14672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.22736 Eigenvalues --- 0.24602 0.24602 0.24604 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73314689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36374 -0.36374 Iteration 1 RMS(Cart)= 0.00062097 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43489 -0.00040 -0.00119 -0.00114 -0.00233 3.43256 R2 3.43491 -0.00041 -0.00119 -0.00118 -0.00237 3.43254 R3 3.43490 -0.00041 -0.00115 -0.00123 -0.00238 3.43251 R4 3.43490 -0.00041 -0.00117 -0.00121 -0.00238 3.43252 R5 2.06602 -0.00002 0.00047 -0.00037 0.00010 2.06612 R6 2.06602 -0.00003 0.00047 -0.00038 0.00008 2.06610 R7 2.06602 -0.00003 0.00047 -0.00037 0.00009 2.06611 R8 2.06602 -0.00002 0.00047 -0.00037 0.00009 2.06611 R9 2.06602 -0.00003 0.00047 -0.00039 0.00008 2.06610 R10 2.06602 -0.00003 0.00047 -0.00038 0.00009 2.06611 R11 2.06602 -0.00002 0.00047 -0.00037 0.00010 2.06612 R12 2.06602 -0.00003 0.00047 -0.00040 0.00007 2.06610 R13 2.06602 -0.00003 0.00047 -0.00039 0.00008 2.06611 R14 2.06602 -0.00003 0.00047 -0.00038 0.00009 2.06611 R15 2.06602 -0.00003 0.00047 -0.00039 0.00008 2.06610 R16 2.06602 -0.00003 0.00047 -0.00038 0.00009 2.06611 A1 1.91062 0.00000 0.00002 -0.00012 -0.00010 1.91052 A2 1.91063 0.00000 -0.00001 -0.00005 -0.00006 1.91057 A3 1.91065 -0.00001 0.00002 -0.00012 -0.00011 1.91054 A4 1.91064 0.00000 -0.00001 0.00008 0.00007 1.91071 A5 1.91062 0.00000 0.00001 0.00006 0.00007 1.91069 A6 1.91063 0.00001 -0.00003 0.00015 0.00013 1.91076 A7 1.91738 0.00011 0.00117 -0.00008 0.00109 1.91848 A8 1.91737 0.00012 0.00117 0.00000 0.00117 1.91854 A9 1.91739 0.00013 0.00116 0.00005 0.00121 1.91860 A10 1.90383 -0.00012 -0.00118 0.00002 -0.00116 1.90268 A11 1.90384 -0.00012 -0.00118 0.00001 -0.00117 1.90267 A12 1.90383 -0.00013 -0.00118 -0.00001 -0.00120 1.90263 A13 1.91736 0.00012 0.00116 -0.00001 0.00115 1.91851 A14 1.91738 0.00013 0.00116 0.00007 0.00123 1.91861 A15 1.91740 0.00013 0.00118 0.00001 0.00119 1.91859 A16 1.90384 -0.00012 -0.00118 0.00000 -0.00118 1.90266 A17 1.90383 -0.00013 -0.00118 -0.00005 -0.00123 1.90261 A18 1.90384 -0.00013 -0.00118 -0.00004 -0.00122 1.90262 A19 1.91738 0.00013 0.00117 0.00007 0.00124 1.91862 A20 1.91739 0.00012 0.00118 -0.00003 0.00115 1.91853 A21 1.91741 0.00012 0.00118 -0.00004 0.00113 1.91854 A22 1.90382 -0.00012 -0.00119 0.00003 -0.00116 1.90266 A23 1.90383 -0.00012 -0.00119 0.00002 -0.00117 1.90266 A24 1.90382 -0.00013 -0.00119 -0.00005 -0.00124 1.90258 A25 1.91739 0.00013 0.00117 0.00008 0.00124 1.91863 A26 1.91742 0.00012 0.00118 0.00001 0.00118 1.91861 A27 1.91736 0.00012 0.00118 -0.00005 0.00112 1.91849 A28 1.90382 -0.00013 -0.00120 0.00001 -0.00119 1.90262 A29 1.90384 -0.00013 -0.00118 -0.00007 -0.00125 1.90259 A30 1.90383 -0.00012 -0.00118 0.00003 -0.00116 1.90267 D1 -1.04860 0.00000 0.00010 0.00027 0.00038 -1.04822 D2 1.04579 0.00000 0.00011 0.00025 0.00036 1.04615 D3 3.14018 0.00000 0.00011 0.00027 0.00038 3.14055 D4 3.14019 0.00000 0.00011 0.00028 0.00039 3.14058 D5 -1.04861 0.00000 0.00011 0.00026 0.00037 -1.04823 D6 1.04578 0.00000 0.00011 0.00028 0.00039 1.04617 D7 1.04579 0.00000 0.00013 0.00020 0.00033 1.04612 D8 3.14018 0.00000 0.00014 0.00018 0.00032 3.14049 D9 -1.04862 0.00000 0.00013 0.00020 0.00033 -1.04829 D10 1.04696 0.00000 0.00004 -0.00005 -0.00002 1.04695 D11 3.14135 0.00000 0.00003 -0.00001 0.00002 3.14137 D12 -1.04742 0.00000 0.00003 0.00000 0.00003 -1.04739 D13 3.14136 -0.00001 0.00003 -0.00014 -0.00011 3.14125 D14 -1.04744 0.00000 0.00002 -0.00009 -0.00007 -1.04751 D15 1.04697 0.00000 0.00002 -0.00008 -0.00006 1.04691 D16 -1.04744 0.00000 0.00000 0.00014 0.00014 -1.04730 D17 1.04695 0.00001 -0.00001 0.00018 0.00017 1.04712 D18 3.14136 0.00001 -0.00001 0.00019 0.00018 3.14154 D19 3.14140 0.00000 0.00000 -0.00001 -0.00002 3.14138 D20 -1.04741 0.00000 -0.00001 0.00005 0.00005 -1.04736 D21 1.04699 0.00000 -0.00001 -0.00005 -0.00006 1.04693 D22 1.04701 0.00000 -0.00002 0.00012 0.00010 1.04712 D23 3.14139 0.00001 -0.00002 0.00018 0.00016 3.14156 D24 -1.04739 0.00000 -0.00002 0.00008 0.00006 -1.04733 D25 -1.04738 0.00000 0.00000 -0.00010 -0.00010 -1.04748 D26 1.04700 0.00000 -0.00001 -0.00003 -0.00004 1.04696 D27 3.14140 -0.00001 -0.00001 -0.00014 -0.00015 3.14126 D28 1.04709 0.00000 -0.00001 0.00006 0.00006 1.04715 D29 3.14149 0.00000 -0.00002 0.00013 0.00010 -3.14159 D30 -1.04730 0.00000 -0.00001 0.00013 0.00012 -1.04718 D31 3.14148 -0.00001 0.00003 -0.00013 -0.00010 3.14138 D32 -1.04731 0.00000 0.00002 -0.00006 -0.00005 -1.04736 D33 1.04709 0.00000 0.00003 -0.00006 -0.00003 1.04706 D34 -1.04731 0.00000 0.00001 0.00010 0.00011 -1.04720 D35 1.04709 0.00000 0.00000 0.00017 0.00016 1.04725 D36 3.14149 0.00000 0.00001 0.00017 0.00018 -3.14152 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002292 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-3.686443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.083639 0.108255 0.000089 2 6 0 -0.478146 0.964561 -1.482997 3 1 0 -0.839450 1.996451 -1.490962 4 1 0 0.615155 0.969867 -1.489906 5 1 0 -0.837542 0.454349 -2.380721 6 6 0 -0.478164 0.964693 1.483094 7 1 0 -0.838380 1.996965 1.490339 8 1 0 -0.838621 0.455320 2.380859 9 1 0 0.615140 0.968921 1.490698 10 6 0 -0.478026 -1.604220 0.000024 11 1 0 -0.838146 -2.126900 0.890260 12 1 0 -0.838458 -2.126841 -0.890104 13 1 0 0.615278 -1.612778 -0.000221 14 6 0 -2.900049 0.108329 -0.000077 15 1 0 -3.272665 -0.405526 -0.890303 16 1 0 -3.272803 -0.405604 0.890040 17 1 0 -3.272536 1.136259 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816432 0.000000 3 H 2.418294 1.093344 0.000000 4 H 2.418339 1.093336 1.780379 0.000000 5 H 2.418388 1.093338 1.780380 1.780347 0.000000 6 C 1.816422 2.966091 3.168605 3.167665 3.913907 7 H 2.418310 3.168021 2.981301 3.471247 4.167106 8 H 2.418378 3.913905 4.167263 4.166659 4.761580 9 H 2.418370 3.168305 3.473031 2.980605 4.166888 10 C 1.816408 2.966141 3.913886 3.168732 3.167792 11 H 2.418385 3.913959 4.761537 4.167402 4.166793 12 H 2.418307 3.168298 4.166841 3.473089 2.980684 13 H 2.418320 3.168103 4.167142 2.981478 3.471380 14 C 1.816410 2.966108 3.167619 3.913885 3.168775 15 H 2.418389 3.168243 3.471429 4.167298 2.981704 16 H 2.418367 3.913919 4.166562 4.761541 4.167480 17 H 2.418276 3.168129 2.980347 4.166691 3.472966 6 7 8 9 10 6 C 0.000000 7 H 1.093341 0.000000 8 H 1.093331 1.780364 0.000000 9 H 1.093339 1.780336 1.780335 0.000000 10 C 2.966279 3.914005 3.168613 3.168309 0.000000 11 H 3.168436 4.167296 2.981567 3.472272 1.093343 12 H 3.914008 4.761543 4.167344 4.167123 1.093331 13 H 3.168469 4.167150 3.472807 2.981277 1.093337 14 C 2.966257 3.168401 3.168398 3.914024 2.966315 15 H 3.914045 4.167153 4.167269 4.761649 3.168527 16 H 3.168506 3.472623 2.981438 4.167279 3.168531 17 H 3.168256 2.981170 3.472268 4.167078 3.914015 11 12 13 14 15 11 H 0.000000 12 H 1.780364 0.000000 13 H 1.780371 1.780309 0.000000 14 C 3.168658 3.168326 3.914043 0.000000 15 H 3.472810 2.981323 4.167230 1.093340 0.000000 16 H 2.981680 3.472406 4.167374 1.093334 1.780343 17 H 4.167399 4.167090 4.761543 1.093336 1.780320 16 17 16 H 0.000000 17 H 1.780368 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000022 -0.000027 -0.000090 2 6 0 0.098232 0.072764 1.812222 3 1 0 1.089094 0.419355 2.117949 4 1 0 -0.655797 0.763700 2.198783 5 1 0 -0.078105 -0.919922 2.235149 6 6 0 0.292886 1.654927 -0.689091 7 1 0 1.284266 2.010534 -0.395657 8 1 0 0.235653 1.619746 -1.780356 9 1 0 -0.460967 2.353001 -0.315211 10 6 0 -1.649444 -0.578495 -0.494178 11 1 0 -1.716960 -0.624951 -1.584446 12 1 0 -1.833476 -1.574754 -0.083114 13 1 0 -2.412994 0.108213 -0.118933 14 6 0 1.258343 -1.149168 -0.628849 15 1 0 1.089039 -2.148265 -0.218320 16 1 0 1.205852 -1.198768 -1.719796 17 1 0 2.254626 -0.807646 -0.335309 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090295 3.3089570 3.3087154 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6748851736 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_P(CH3)4+_Opt_631G_dp_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.692726 -0.070193 -0.406427 0.591626 Ang= -92.31 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007540 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014305 0.000036780 -0.000014897 2 6 -0.000001292 0.000002162 0.000005572 3 1 0.000018593 -0.000030474 -0.000008943 4 1 -0.000031278 0.000004236 -0.000002179 5 1 0.000009274 0.000020427 0.000022750 6 6 -0.000002142 -0.000006336 0.000002952 7 1 0.000012009 -0.000029752 0.000009763 8 1 0.000009213 0.000010978 -0.000025333 9 1 -0.000031690 -0.000002975 0.000001184 10 6 -0.000000147 -0.000020160 0.000000744 11 1 0.000015380 0.000008725 -0.000029043 12 1 0.000006396 0.000012142 0.000025338 13 1 -0.000030082 -0.000004597 0.000003402 14 6 -0.000010192 -0.000003579 0.000002823 15 1 0.000013058 0.000012278 0.000025625 16 1 0.000004337 0.000018284 -0.000022532 17 1 0.000004258 -0.000028136 0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036780 RMS 0.000016771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035710 RMS 0.000013145 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.92D-06 DEPred=-3.69D-06 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-03 DXNew= 7.5191D-01 2.2803D-02 Trust test= 5.22D-01 RLast= 7.60D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00899 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05283 0.05293 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06072 0.06072 0.06073 Eigenvalues --- 0.11656 0.14671 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16026 0.22833 Eigenvalues --- 0.24602 0.24603 0.24624 0.37178 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.64710277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08600 -0.11442 0.02842 Iteration 1 RMS(Cart)= 0.00012948 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43256 -0.00002 -0.00011 0.00001 -0.00010 3.43246 R2 3.43254 -0.00003 -0.00011 -0.00003 -0.00014 3.43240 R3 3.43251 0.00000 -0.00011 0.00010 -0.00002 3.43250 R4 3.43252 -0.00001 -0.00011 0.00004 -0.00007 3.43245 R5 2.06612 -0.00004 -0.00003 -0.00007 -0.00010 2.06602 R6 2.06610 -0.00003 -0.00003 -0.00006 -0.00008 2.06602 R7 2.06611 -0.00003 -0.00003 -0.00005 -0.00008 2.06603 R8 2.06611 -0.00003 -0.00003 -0.00005 -0.00008 2.06603 R9 2.06610 -0.00003 -0.00003 -0.00005 -0.00008 2.06602 R10 2.06611 -0.00003 -0.00003 -0.00006 -0.00009 2.06603 R11 2.06612 -0.00003 -0.00003 -0.00006 -0.00009 2.06603 R12 2.06610 -0.00003 -0.00003 -0.00005 -0.00008 2.06602 R13 2.06611 -0.00003 -0.00003 -0.00005 -0.00008 2.06603 R14 2.06611 -0.00003 -0.00003 -0.00005 -0.00008 2.06603 R15 2.06610 -0.00003 -0.00003 -0.00004 -0.00007 2.06603 R16 2.06611 -0.00003 -0.00003 -0.00005 -0.00008 2.06603 A1 1.91052 0.00001 -0.00001 0.00013 0.00012 1.91063 A2 1.91057 0.00000 0.00000 0.00003 0.00003 1.91060 A3 1.91054 0.00000 -0.00001 0.00008 0.00006 1.91061 A4 1.91071 -0.00001 0.00001 -0.00009 -0.00009 1.91063 A5 1.91069 0.00000 0.00001 -0.00004 -0.00003 1.91066 A6 1.91076 0.00000 0.00001 -0.00010 -0.00009 1.91067 A7 1.91848 0.00002 0.00000 0.00012 0.00012 1.91860 A8 1.91854 0.00000 0.00001 0.00003 0.00004 1.91858 A9 1.91860 0.00000 0.00001 0.00000 0.00002 1.91862 A10 1.90268 -0.00001 -0.00001 -0.00006 -0.00007 1.90261 A11 1.90267 -0.00001 -0.00001 -0.00007 -0.00008 1.90260 A12 1.90263 0.00000 -0.00001 -0.00002 -0.00003 1.90260 A13 1.91851 0.00001 0.00001 0.00009 0.00010 1.91861 A14 1.91861 0.00000 0.00002 -0.00005 -0.00003 1.91858 A15 1.91859 0.00000 0.00001 0.00000 0.00001 1.91860 A16 1.90266 0.00000 -0.00001 -0.00003 -0.00004 1.90262 A17 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A18 1.90262 0.00000 -0.00001 -0.00001 -0.00003 1.90259 A19 1.91862 0.00001 0.00002 0.00005 0.00006 1.91869 A20 1.91853 0.00000 0.00001 0.00002 0.00003 1.91856 A21 1.91854 0.00000 0.00001 0.00003 0.00004 1.91858 A22 1.90266 -0.00001 -0.00001 -0.00004 -0.00005 1.90261 A23 1.90266 -0.00001 -0.00001 -0.00007 -0.00008 1.90258 A24 1.90258 0.00000 -0.00001 0.00002 0.00000 1.90258 A25 1.91863 -0.00001 0.00002 -0.00005 -0.00003 1.91860 A26 1.91861 0.00001 0.00001 0.00004 0.00005 1.91865 A27 1.91849 0.00001 0.00000 0.00007 0.00008 1.91856 A28 1.90262 0.00000 -0.00001 -0.00002 -0.00003 1.90260 A29 1.90259 0.00000 -0.00002 0.00001 0.00000 1.90259 A30 1.90267 -0.00001 -0.00001 -0.00006 -0.00007 1.90260 D1 -1.04822 0.00000 0.00002 -0.00002 0.00000 -1.04822 D2 1.04615 0.00000 0.00002 -0.00001 0.00002 1.04617 D3 3.14055 0.00000 0.00002 -0.00002 0.00001 3.14056 D4 3.14058 0.00000 0.00002 -0.00001 0.00002 3.14060 D5 -1.04823 0.00000 0.00002 0.00001 0.00003 -1.04820 D6 1.04617 0.00000 0.00002 0.00000 0.00003 1.04619 D7 1.04612 0.00000 0.00002 0.00005 0.00007 1.04619 D8 3.14049 0.00000 0.00002 0.00007 0.00009 3.14058 D9 -1.04829 0.00000 0.00002 0.00006 0.00008 -1.04821 D10 1.04695 0.00000 0.00000 0.00010 0.00010 1.04705 D11 3.14137 0.00000 0.00000 0.00009 0.00009 3.14146 D12 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04735 D13 3.14125 0.00001 -0.00001 0.00016 0.00015 3.14140 D14 -1.04751 0.00000 -0.00001 0.00015 0.00014 -1.04737 D15 1.04691 0.00000 -0.00001 0.00010 0.00009 1.04700 D16 -1.04730 0.00000 0.00001 -0.00004 -0.00003 -1.04733 D17 1.04712 0.00000 0.00002 -0.00005 -0.00004 1.04708 D18 3.14154 -0.00001 0.00002 -0.00010 -0.00009 3.14145 D19 3.14138 0.00000 0.00000 -0.00004 -0.00005 3.14134 D20 -1.04736 0.00000 0.00000 -0.00006 -0.00005 -1.04741 D21 1.04693 0.00000 0.00000 0.00000 -0.00001 1.04693 D22 1.04712 -0.00001 0.00001 -0.00016 -0.00015 1.04696 D23 3.14156 -0.00001 0.00002 -0.00017 -0.00016 3.14140 D24 -1.04733 0.00000 0.00001 -0.00012 -0.00011 -1.04745 D25 -1.04748 0.00000 -0.00001 0.00000 0.00000 -1.04748 D26 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04695 D27 3.14126 0.00000 -0.00001 0.00005 0.00003 3.14129 D28 1.04715 0.00000 0.00001 0.00014 0.00015 1.04729 D29 -3.14159 0.00000 0.00001 0.00011 0.00012 -3.14147 D30 -1.04718 0.00000 0.00001 0.00011 0.00012 -1.04706 D31 3.14138 0.00001 -0.00001 0.00032 0.00031 -3.14149 D32 -1.04736 0.00001 -0.00001 0.00029 0.00029 -1.04707 D33 1.04706 0.00001 0.00000 0.00029 0.00028 1.04734 D34 -1.04720 0.00000 0.00001 0.00012 0.00013 -1.04707 D35 1.04725 0.00000 0.00001 0.00009 0.00011 1.04736 D36 -3.14152 0.00000 0.00001 0.00009 0.00010 -3.14142 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.803693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4645 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4679 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.466 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4759 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4746 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9205 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9243 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9279 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0153 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0152 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0128 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9226 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9282 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9272 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0145 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0114 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.012 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.929 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9239 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9245 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0143 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0145 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0098 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9293 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.928 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9211 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0124 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0102 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0149 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0587 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.9401 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9405 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.9418 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0594 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.9409 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.9382 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.937 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0626 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9857 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9873 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0113 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.9804 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.018 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.9833 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0059 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9957 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9971 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.988 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0094 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.9848 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.9954 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.998 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0078 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0161 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9866 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9808 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9972 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9998 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9988 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -180.0121 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0091 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.9919 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -59.9999 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0031 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -179.9959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.083639 0.108255 0.000089 2 6 0 -0.478146 0.964561 -1.482997 3 1 0 -0.839450 1.996451 -1.490962 4 1 0 0.615155 0.969867 -1.489906 5 1 0 -0.837542 0.454349 -2.380721 6 6 0 -0.478164 0.964693 1.483094 7 1 0 -0.838380 1.996965 1.490339 8 1 0 -0.838621 0.455320 2.380859 9 1 0 0.615140 0.968921 1.490698 10 6 0 -0.478026 -1.604220 0.000024 11 1 0 -0.838146 -2.126900 0.890260 12 1 0 -0.838458 -2.126841 -0.890104 13 1 0 0.615278 -1.612778 -0.000221 14 6 0 -2.900049 0.108329 -0.000077 15 1 0 -3.272665 -0.405526 -0.890303 16 1 0 -3.272803 -0.405604 0.890040 17 1 0 -3.272536 1.136259 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816432 0.000000 3 H 2.418294 1.093344 0.000000 4 H 2.418339 1.093336 1.780379 0.000000 5 H 2.418388 1.093338 1.780380 1.780347 0.000000 6 C 1.816422 2.966091 3.168605 3.167665 3.913907 7 H 2.418310 3.168021 2.981301 3.471247 4.167106 8 H 2.418378 3.913905 4.167263 4.166659 4.761580 9 H 2.418370 3.168305 3.473031 2.980605 4.166888 10 C 1.816408 2.966141 3.913886 3.168732 3.167792 11 H 2.418385 3.913959 4.761537 4.167402 4.166793 12 H 2.418307 3.168298 4.166841 3.473089 2.980684 13 H 2.418320 3.168103 4.167142 2.981478 3.471380 14 C 1.816410 2.966108 3.167619 3.913885 3.168775 15 H 2.418389 3.168243 3.471429 4.167298 2.981704 16 H 2.418367 3.913919 4.166562 4.761541 4.167480 17 H 2.418276 3.168129 2.980347 4.166691 3.472966 6 7 8 9 10 6 C 0.000000 7 H 1.093341 0.000000 8 H 1.093331 1.780364 0.000000 9 H 1.093339 1.780336 1.780335 0.000000 10 C 2.966279 3.914005 3.168613 3.168309 0.000000 11 H 3.168436 4.167296 2.981567 3.472272 1.093343 12 H 3.914008 4.761543 4.167344 4.167123 1.093331 13 H 3.168469 4.167150 3.472807 2.981277 1.093337 14 C 2.966257 3.168401 3.168398 3.914024 2.966315 15 H 3.914045 4.167153 4.167269 4.761649 3.168527 16 H 3.168506 3.472623 2.981438 4.167279 3.168531 17 H 3.168256 2.981170 3.472268 4.167078 3.914015 11 12 13 14 15 11 H 0.000000 12 H 1.780364 0.000000 13 H 1.780371 1.780309 0.000000 14 C 3.168658 3.168326 3.914043 0.000000 15 H 3.472810 2.981323 4.167230 1.093340 0.000000 16 H 2.981680 3.472406 4.167374 1.093334 1.780343 17 H 4.167399 4.167090 4.761543 1.093336 1.780320 16 17 16 H 0.000000 17 H 1.780368 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000022 -0.000027 -0.000090 2 6 0 0.098232 0.072764 1.812222 3 1 0 1.089094 0.419355 2.117949 4 1 0 -0.655797 0.763700 2.198783 5 1 0 -0.078105 -0.919922 2.235149 6 6 0 0.292886 1.654927 -0.689091 7 1 0 1.284266 2.010534 -0.395657 8 1 0 0.235653 1.619746 -1.780356 9 1 0 -0.460967 2.353001 -0.315211 10 6 0 -1.649444 -0.578495 -0.494178 11 1 0 -1.716960 -0.624951 -1.584446 12 1 0 -1.833476 -1.574754 -0.083114 13 1 0 -2.412994 0.108213 -0.118933 14 6 0 1.258343 -1.149168 -0.628849 15 1 0 1.089039 -2.148265 -0.218320 16 1 0 1.205852 -1.198768 -1.719796 17 1 0 2.254626 -0.807646 -0.335309 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090295 3.3089570 3.3087154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89085 -0.89084 -0.89083 -0.73298 -0.63375 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11006 -0.11004 -0.11003 -0.10155 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03826 -0.03825 -0.03824 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43575 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57685 0.57692 0.57693 0.68544 Alpha virt. eigenvalues -- 0.68545 0.68547 0.69735 0.69735 0.69736 Alpha virt. eigenvalues -- 0.71102 0.71617 0.71617 0.71620 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81611 0.81613 1.09564 Alpha virt. eigenvalues -- 1.09568 1.09574 1.22826 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23842 1.30725 1.30725 1.50570 1.50582 Alpha virt. eigenvalues -- 1.50587 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87424 1.87425 1.87997 1.87999 Alpha virt. eigenvalues -- 1.88000 1.93263 1.93263 1.93264 1.96534 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14678 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19108 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41954 2.47496 2.47498 2.47499 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65356 2.65359 2.65360 2.67378 Alpha virt. eigenvalues -- 2.67378 2.67381 2.95815 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22450 3.22451 3.24324 Alpha virt. eigenvalues -- 3.24325 3.25148 3.25149 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150703 0.345275 -0.021438 -0.021439 -0.021437 0.345265 2 C 0.345275 5.135765 0.377505 0.377509 0.377509 -0.032269 3 H -0.021438 0.377505 0.484078 -0.016357 -0.016357 -0.001793 4 H -0.021439 0.377509 -0.016357 0.484073 -0.016359 -0.001798 5 H -0.021437 0.377509 -0.016357 -0.016359 0.484067 0.001668 6 C 0.345265 -0.032269 -0.001793 -0.001798 0.001668 5.135765 7 H -0.021434 -0.001795 0.000785 -0.000138 0.000006 0.377503 8 H -0.021442 0.001668 0.000006 0.000006 -0.000029 0.377513 9 H -0.021430 -0.001796 -0.000137 0.000786 0.000006 0.377507 10 C 0.345269 -0.032266 0.001668 -0.001792 -0.001797 -0.032260 11 H -0.021440 0.001668 -0.000029 0.000006 0.000006 -0.001793 12 H -0.021433 -0.001796 0.000006 -0.000137 0.000786 0.001668 13 H -0.021433 -0.001795 0.000006 0.000784 -0.000138 -0.001795 14 C 0.345269 -0.032268 -0.001798 0.001668 -0.001791 -0.032259 15 H -0.021432 -0.001794 -0.000138 0.000006 0.000784 0.001668 16 H -0.021441 0.001668 0.000006 -0.000029 0.000006 -0.001794 17 H -0.021432 -0.001797 0.000787 0.000006 -0.000137 -0.001796 7 8 9 10 11 12 1 P -0.021434 -0.021442 -0.021430 0.345269 -0.021440 -0.021433 2 C -0.001795 0.001668 -0.001796 -0.032266 0.001668 -0.001796 3 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 4 H -0.000138 0.000006 0.000786 -0.001792 0.000006 -0.000137 5 H 0.000006 -0.000029 0.000006 -0.001797 0.000006 0.000786 6 C 0.377503 0.377513 0.377507 -0.032260 -0.001793 0.001668 7 H 0.484073 -0.016357 -0.016362 0.001668 0.000006 -0.000029 8 H -0.016357 0.484061 -0.016359 -0.001793 0.000785 0.000006 9 H -0.016362 -0.016359 0.484061 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001793 -0.001795 5.135764 0.377509 0.377507 11 H 0.000006 0.000785 -0.000137 0.377509 0.484057 -0.016357 12 H -0.000029 0.000006 0.000006 0.377507 -0.016357 0.484062 13 H 0.000006 -0.000137 0.000785 0.377506 -0.016357 -0.016362 14 C -0.001795 -0.001794 0.001668 -0.032257 -0.001793 -0.001795 15 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 16 H -0.000137 0.000785 0.000006 -0.001793 0.000784 -0.000137 17 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021433 0.345269 -0.021432 -0.021441 -0.021432 2 C -0.001795 -0.032268 -0.001794 0.001668 -0.001797 3 H 0.000006 -0.001798 -0.000138 0.000006 0.000787 4 H 0.000784 0.001668 0.000006 -0.000029 0.000006 5 H -0.000138 -0.001791 0.000784 0.000006 -0.000137 6 C -0.001795 -0.032259 0.001668 -0.001794 -0.001796 7 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 8 H -0.000137 -0.001794 0.000006 0.000785 -0.000137 9 H 0.000785 0.001668 -0.000029 0.000006 0.000006 10 C 0.377506 -0.032257 -0.001795 -0.001793 0.001668 11 H -0.016357 -0.001793 -0.000137 0.000784 0.000006 12 H -0.016362 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484063 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135761 0.377508 0.377510 0.377503 15 H 0.000006 0.377508 0.484056 -0.016358 -0.016362 16 H 0.000006 0.377510 -0.016358 0.484059 -0.016357 17 H -0.000029 0.377503 -0.016362 -0.016357 0.484069 Mulliken charges: 1 1 P 0.725450 2 C -0.510992 3 H 0.193202 4 H 0.193206 5 H 0.193209 6 C -0.511001 7 H 0.193211 8 H 0.193214 9 H 0.193215 10 C -0.511011 11 H 0.193218 12 H 0.193216 13 H 0.193218 14 C -0.511005 15 H 0.193221 16 H 0.193217 17 H 0.193213 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725450 2 C 0.068624 6 C 0.068639 10 C 0.068641 14 C 0.068646 Electronic spatial extent (au): = 603.1274 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2637 YY= -31.2639 ZZ= -31.2657 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0007 YY= 0.0005 ZZ= -0.0012 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0603 YYY= 1.2138 ZZZ= 2.2546 XYY= 0.8204 XXY= -1.3992 XXZ= -1.0230 XZZ= 0.2385 YZZ= 0.1840 YYZ= -1.2350 XYZ= 0.0506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4672 YYYY= -235.8213 ZZZZ= -231.2241 XXXY= 0.8509 XXXZ= 2.3268 YYYX= -0.6455 YYYZ= -5.0646 ZZZX= 0.9144 ZZZY= 0.6018 XXYY= -78.3232 XXZZ= -82.8967 YYZZ= -81.5285 XXYZ= 4.4615 YYXZ= -3.2420 ZZXY= -0.2078 N-N= 2.626748851736D+02 E-N=-1.693566433218D+03 KE= 4.978534046626D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MWT1 2|09-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||MWT P(CH3)4+ Optimization B3LYP 631G||1,1|P,-1.0836392261 ,0.1082549129,0.000089044|C,-0.4781461943,0.9645606926,-1.4829973665|H ,-0.8394500814,1.9964509496,-1.4909616293|H,0.6151546377,0.9698668335, -1.4899063731|H,-0.8375416594,0.4543491761,-2.3807207881|C,-0.47816397 24,0.9646929973,1.4830936878|H,-0.8383799584,1.9969653249,1.4903394073 |H,-0.8386207482,0.4553198757,2.3808588864|H,0.6151401095,0.9689214165 ,1.4906982164|C,-0.4780256565,-1.6042204621,0.0000244307|H,-0.83814630 07,-2.12689967,0.890259955|H,-0.83845793,-2.1268406919,-0.8901042586|H ,0.6152780255,-1.6127776067,-0.0002212867|C,-2.9000492487,0.1083293866 ,-0.0000770441|H,-3.2726653027,-0.4055263265,-0.8903027279|H,-3.272802 8771,-0.4056035525,0.8900397664|H,-3.2725357568,1.1362585739,-0.000111 9599||Version=EM64W-G09RevD.01|State=1-A|HF=-500.8270075|RMSD=5.401e-0 09|RMSF=1.677e-005|Dipole=-0.0000437,-0.00008,0.0000769|Quadrupole=0.0 003946,0.0001154,-0.00051,-0.0002846,0.0004122,0.000442|PG=C01 [X(C4H1 2P1)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:08:45 2015.