Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86484/Gau-6916.inp" -scrdir="/home/scan-user-1/run/86484/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6917. 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: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6346549.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- PMe4 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.29489 0.76613 -1.20025 H -0.06336 1.77437 -1.20123 H 1.36488 0.76781 -1.19927 H -0.06019 0.2606 -2.0739 C 0.29489 0.76613 1.20025 H -0.06142 1.77506 1.20004 H -0.06213 0.26197 2.0739 H 1.36489 0.76575 1.20046 C -1.66512 0.07319 0. H -2.02179 -0.43096 -0.8738 H -2.02179 -0.43146 0.87351 H -2.02178 1.082 0.00029 C 0.29486 -1.31276 0. H 1.36486 -1.31278 -0.00023 H -0.06162 -1.8171 0.87377 H -0.062 -1.81723 -0.87354 P -0.19512 0.07317 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9761 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0239 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9761 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9761 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9761 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0239 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0239 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9761 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9761 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9834 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9834 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0166 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9834 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0166 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9834 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0166 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9834 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9834 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9869 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0132 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9869 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9869 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9869 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0131 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0131 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9869 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9869 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 6 0 0.294887 0.766129 -1.200250 2 1 0 -0.063364 1.774373 -1.201229 3 1 0 1.364885 0.767810 -1.199272 4 1 0 -0.060188 0.260602 -2.073900 5 6 0 0.294887 0.766129 1.200250 6 1 0 -0.061424 1.775060 1.200040 7 1 0 -0.062130 0.261973 2.073901 8 1 0 1.364886 0.765752 1.200461 9 6 0 -1.665122 0.073189 0.000000 10 1 0 -2.021795 -0.430956 -0.873798 11 1 0 -2.021795 -0.431463 0.873505 12 1 0 -2.021776 1.081999 0.000292 13 6 0 0.294861 -1.312765 0.000000 14 1 0 1.364861 -1.312777 -0.000232 15 1 0 -0.061623 -1.817096 0.873767 16 1 0 -0.062000 -1.817230 -0.873536 17 15 0 -0.195122 0.073171 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.629068 2.627281 3.331921 0.000000 6 H 2.627983 2.401270 2.967425 3.607252 1.070000 7 H 3.331922 3.607469 3.606370 4.147802 1.070000 8 H 2.628367 2.970746 2.399734 3.606585 1.070000 9 C 2.400500 2.627281 3.331920 2.629068 2.400500 10 H 2.628040 2.967513 3.607294 2.401333 3.331921 11 H 3.331921 3.606339 4.147802 3.607500 2.628307 12 H 2.628308 2.399669 3.606542 2.970656 2.628041 13 C 2.400500 3.331920 2.629067 2.627281 2.400500 14 H 2.628068 3.607314 2.401363 2.967556 2.628279 15 H 3.331921 4.147802 3.607514 3.606324 2.628068 16 H 2.628280 3.606521 2.970612 2.399639 3.331921 17 P 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628366 2.627982 3.331921 0.000000 10 H 3.606988 3.606850 4.147803 1.070000 0.000000 11 H 2.969582 2.400435 3.606914 1.070000 1.747303 12 H 2.400564 2.968587 3.606924 1.070000 1.747303 13 C 3.331921 2.628366 2.627982 2.400500 2.628308 14 H 3.606894 2.969540 2.400405 3.331921 3.606960 15 H 3.606943 2.400594 2.968629 2.628280 2.969451 16 H 4.147802 3.607003 3.606835 2.628069 2.400531 17 P 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628041 3.331922 0.000000 14 H 3.606878 4.147803 1.070000 0.000000 15 H 2.400469 3.606925 1.070000 1.747303 0.000000 16 H 2.968720 3.606913 1.070000 1.747303 1.747303 17 P 2.086720 2.086720 1.470000 2.086720 2.086720 16 17 16 H 0.000000 17 P 2.086720 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 6 0 0.836118 -0.162532 -1.198077 2 1 0 1.608587 0.577867 -1.197045 3 1 0 1.276680 -1.137622 -1.195953 4 1 0 0.231691 -0.046147 -2.073304 5 6 0 0.829869 -0.162532 1.202415 6 1 0 1.603758 0.576380 1.204219 7 1 0 0.221346 -0.043814 2.074484 8 1 0 1.268556 -1.138468 1.203767 9 6 0 -0.603140 1.340567 -0.001570 10 1 0 -1.206962 1.458976 -0.876943 11 1 0 -1.211973 1.458769 0.870353 12 1 0 0.170497 2.079743 0.000736 13 6 0 -1.062848 -1.015503 -0.002767 14 1 0 -0.623827 -1.991290 -0.001856 15 1 0 -1.671313 -0.897342 0.869419 16 1 0 -1.667041 -0.897053 -0.877879 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 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 311.5993987892 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= 6.54D-04 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=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) = -500.467832298 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9970 ********************************************************************** 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 -- -77.23740 -10.34297 -10.34297 -10.34297 -10.34296 Alpha occ. eigenvalues -- -6.75244 -4.91051 -4.91051 -4.91050 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94589 -0.94588 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69726 -0.64886 -0.64886 -0.58633 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55996 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08331 -0.08330 -0.05340 Alpha virt. eigenvalues -- -0.05338 -0.02310 -0.02310 -0.02310 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06936 0.06936 0.06936 Alpha virt. eigenvalues -- 0.16272 0.21286 0.21287 0.21287 0.28373 Alpha virt. eigenvalues -- 0.28374 0.38776 0.41748 0.41748 0.41748 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52783 0.52783 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62586 0.62587 0.67542 Alpha virt. eigenvalues -- 0.67542 0.67543 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79327 0.79327 0.81400 Alpha virt. eigenvalues -- 0.81401 1.16012 1.18186 1.18186 1.18187 Alpha virt. eigenvalues -- 1.28134 1.28134 1.28135 1.29807 1.29808 Alpha virt. eigenvalues -- 1.29811 1.45210 1.45211 1.70058 1.70058 Alpha virt. eigenvalues -- 1.70058 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88911 1.88912 1.88912 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93663 1.95604 1.95605 2.04697 2.19916 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20590 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38172 2.39855 2.39855 Alpha virt. eigenvalues -- 2.50880 2.50880 2.50881 2.56142 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70423 2.70424 2.78867 Alpha virt. eigenvalues -- 2.78867 2.78868 2.97573 3.09096 3.09096 Alpha virt. eigenvalues -- 3.09096 3.23442 3.23442 3.23442 3.26749 Alpha virt. eigenvalues -- 3.26749 3.26750 3.40193 3.40193 3.50221 Alpha virt. eigenvalues -- 4.41907 4.41907 4.41910 4.46005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121504 0.380268 0.380277 0.380296 -0.090717 -0.010008 2 H 0.380268 0.475472 -0.009164 -0.009160 -0.010013 0.000698 3 H 0.380277 -0.009164 0.475480 -0.009154 -0.010012 -0.000554 4 H 0.380296 -0.009160 -0.009154 0.475480 0.006533 0.000172 5 C -0.090717 -0.010013 -0.010012 0.006533 5.121519 0.380248 6 H -0.010008 0.000698 -0.000554 0.000172 0.380248 0.475452 7 H 0.006533 0.000170 0.000173 -0.000198 0.380294 -0.009160 8 H -0.010018 -0.000546 0.000704 0.000171 0.380298 -0.009163 9 C -0.090705 -0.010018 0.006532 -0.010008 -0.090707 -0.010019 10 H -0.010005 -0.000554 0.000172 0.000697 0.006532 0.000171 11 H 0.006533 0.000173 -0.000198 0.000170 -0.010021 -0.000548 12 H -0.010017 0.000705 0.000171 -0.000545 -0.010006 0.000701 13 C -0.090640 0.006532 -0.010013 -0.010014 -0.090641 0.006531 14 H -0.010004 0.000172 0.000696 -0.000553 -0.010015 0.000171 15 H 0.006532 -0.000198 0.000170 0.000173 -0.010010 0.000172 16 H -0.010025 0.000172 -0.000546 0.000704 0.006532 -0.000198 17 P 0.446617 -0.025078 -0.025103 -0.025139 0.446616 -0.025049 7 8 9 10 11 12 1 C 0.006533 -0.010018 -0.090705 -0.010005 0.006533 -0.010017 2 H 0.000170 -0.000546 -0.010018 -0.000554 0.000173 0.000705 3 H 0.000173 0.000704 0.006532 0.000172 -0.000198 0.000171 4 H -0.000198 0.000171 -0.010008 0.000697 0.000170 -0.000545 5 C 0.380294 0.380298 -0.090707 0.006532 -0.010021 -0.010006 6 H -0.009160 -0.009163 -0.010019 0.000171 -0.000548 0.000701 7 H 0.475478 -0.009154 -0.010002 0.000172 0.000701 -0.000550 8 H -0.009154 0.475493 0.006533 -0.000198 0.000171 0.000172 9 C -0.010002 0.006533 5.121518 0.380259 0.380278 0.380307 10 H 0.000172 -0.000198 0.380259 0.475464 -0.009162 -0.009156 11 H 0.000701 0.000171 0.380278 -0.009162 0.475477 -0.009156 12 H -0.000550 0.000172 0.380307 -0.009156 -0.009156 0.475479 13 C -0.010019 -0.010011 -0.090721 -0.010015 -0.010004 0.006533 14 H -0.000548 0.000700 0.006532 0.000171 0.000172 -0.000198 15 H 0.000700 -0.000551 -0.010022 -0.000549 0.000701 0.000171 16 H 0.000171 0.000172 -0.010009 0.000701 -0.000551 0.000172 17 P -0.025138 -0.025135 0.446628 -0.025075 -0.025102 -0.025150 13 14 15 16 17 1 C -0.090640 -0.010004 0.006532 -0.010025 0.446617 2 H 0.006532 0.000172 -0.000198 0.000172 -0.025078 3 H -0.010013 0.000696 0.000170 -0.000546 -0.025103 4 H -0.010014 -0.000553 0.000173 0.000704 -0.025139 5 C -0.090641 -0.010015 -0.010010 0.006532 0.446616 6 H 0.006531 0.000171 0.000172 -0.000198 -0.025049 7 H -0.010019 -0.000548 0.000700 0.000171 -0.025138 8 H -0.010011 0.000700 -0.000551 0.000172 -0.025135 9 C -0.090721 0.006532 -0.010022 -0.010009 0.446628 10 H -0.010015 0.000171 -0.000549 0.000701 -0.025075 11 H -0.010004 0.000172 0.000701 -0.000551 -0.025102 12 H 0.006533 -0.000198 0.000171 0.000172 -0.025150 13 C 5.121451 0.380279 0.380271 0.380292 0.446624 14 H 0.380279 0.475479 -0.009157 -0.009157 -0.025123 15 H 0.380271 -0.009157 0.475478 -0.009167 -0.025083 16 H 0.380292 -0.009157 -0.009167 0.475497 -0.025116 17 P 0.446624 -0.025123 -0.025083 -0.025116 13.333593 Mulliken charges: 1 1 C -0.396420 2 H 0.200370 3 H 0.200369 4 H 0.200374 5 C -0.396429 6 H 0.200383 7 H 0.200377 8 H 0.200360 9 C -0.396378 10 H 0.200375 11 H 0.200366 12 H 0.200368 13 C -0.396435 14 H 0.200382 15 H 0.200368 16 H 0.200356 17 P 0.181213 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204693 5 C 0.204691 9 C 0.204731 13 C 0.204672 17 P 0.181213 Electronic spatial extent (au): = 442.8987 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8770 YY= -31.8771 ZZ= -31.8770 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= 0.1940 YYY= -0.9976 ZZZ= -0.0140 XYY= 1.5819 XXY= 0.6527 XXZ= 0.0091 XZZ= -1.7758 YZZ= 0.3455 YYZ= 0.0050 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5110 YYYY= -175.1878 ZZZZ= -175.5827 XXXY= 2.0322 XXXZ= -0.0265 YYYX= -0.9575 YYYZ= -0.0097 ZZZX= 0.0149 ZZZY= -0.0011 XXYY= -57.2182 XXZZ= -56.8234 YYZZ= -62.1455 XXYZ= 0.0107 YYXZ= 0.0116 ZZXY= -1.0748 N-N= 3.115993987892D+02 E-N=-1.793977885244D+03 KE= 5.019523707942D+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 6 0.104218010 0.147354850 -0.255148023 2 1 -0.000012379 0.017993573 -0.010490078 3 1 0.016983384 0.006019940 -0.010443423 4 1 0.000006979 0.000000705 -0.020839000 5 6 0.104207339 0.147355530 0.255137532 6 1 -0.000000320 0.018008306 0.010494304 7 1 -0.000004805 0.000010632 0.020839950 8 1 0.016981962 0.006009807 0.010451054 9 6 -0.312543759 -0.000120468 0.000000730 10 1 -0.017038345 -0.005919048 -0.010401406 11 1 -0.017040075 -0.005924288 0.010394155 12 1 -0.017010654 0.011993899 0.000000861 13 6 0.104075575 -0.294713849 0.000007788 14 1 0.016994840 -0.012047393 -0.000004224 15 1 0.000091254 -0.018020791 0.010411443 16 1 0.000079646 -0.018012500 -0.010402275 17 15 0.000011348 0.000011096 -0.000009388 ------------------------------------------------------------------- Cartesian Forces: Max 0.312543759 RMS 0.088108583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363632832 RMS 0.080841722 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 --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09171 0.09171 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.87536 0.87536 0.87536 0.87536 RFO step: Lambda=-4.19098945D-01 EMin= 5.52951957D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07293196 RMS(Int)= 0.00005694 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01697 0.00000 0.01117 0.01117 2.03317 R2 2.02201 0.01698 0.00000 0.01118 0.01118 2.03318 R3 2.02201 0.01701 0.00000 0.01120 0.01120 2.03320 R4 2.77790 0.36362 0.00000 0.14630 0.14630 2.92420 R5 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R6 2.02201 0.01701 0.00000 0.01120 0.01120 2.03320 R7 2.02201 0.01698 0.00000 0.01118 0.01118 2.03318 R8 2.77790 0.36362 0.00000 0.14630 0.14630 2.92420 R9 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R10 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R11 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R12 2.77790 0.36363 0.00000 0.14631 0.14631 2.92420 R13 2.02201 0.01700 0.00000 0.01118 0.01118 2.03319 R14 2.02201 0.01697 0.00000 0.01116 0.01116 2.03317 R15 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R16 2.77790 0.36360 0.00000 0.14630 0.14630 2.92419 A1 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A2 1.91063 -0.01220 0.00000 -0.01098 -0.01104 1.89959 A3 1.91063 0.01223 0.00000 0.01100 0.01093 1.92157 A4 1.91063 -0.01218 0.00000 -0.01096 -0.01102 1.89962 A5 1.91063 0.01219 0.00000 0.01097 0.01090 1.92154 A6 1.91063 0.01214 0.00000 0.01092 0.01086 1.92149 A7 1.91063 -0.01221 0.00000 -0.01098 -0.01105 1.89959 A8 1.91063 -0.01219 0.00000 -0.01096 -0.01102 1.89961 A9 1.91063 0.01225 0.00000 0.01101 0.01095 1.92158 A10 1.91063 -0.01218 0.00000 -0.01096 -0.01102 1.89962 A11 1.91063 0.01214 0.00000 0.01092 0.01086 1.92149 A12 1.91063 0.01219 0.00000 0.01097 0.01090 1.92154 A13 1.91063 -0.01217 0.00000 -0.01094 -0.01100 1.89963 A14 1.91063 -0.01221 0.00000 -0.01098 -0.01105 1.89959 A15 1.91063 0.01222 0.00000 0.01100 0.01093 1.92156 A16 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A17 1.91063 0.01223 0.00000 0.01100 0.01094 1.92157 A18 1.91063 0.01214 0.00000 0.01091 0.01085 1.92148 A19 1.91063 -0.01220 0.00000 -0.01098 -0.01104 1.89959 A20 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A21 1.91063 0.01216 0.00000 0.01093 0.01087 1.92150 A22 1.91063 -0.01214 0.00000 -0.01092 -0.01098 1.89965 A23 1.91063 0.01220 0.00000 0.01098 0.01091 1.92155 A24 1.91063 0.01218 0.00000 0.01096 0.01090 1.92153 A25 1.91063 0.00009 0.00000 0.00008 0.00008 1.91071 A26 1.91063 -0.00004 0.00000 -0.00004 -0.00004 1.91060 A27 1.91063 -0.00005 0.00000 -0.00004 -0.00004 1.91059 A28 1.91063 -0.00004 0.00000 -0.00003 -0.00003 1.91060 A29 1.91063 -0.00005 0.00000 -0.00004 -0.00004 1.91059 A30 1.91063 0.00009 0.00000 0.00008 0.00008 1.91071 D1 -1.04914 -0.00002 0.00000 -0.00002 -0.00002 -1.04916 D2 1.04526 -0.00004 0.00000 -0.00004 -0.00004 1.04522 D3 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D4 1.04526 0.00001 0.00000 0.00002 0.00002 1.04527 D5 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D6 -1.04914 0.00005 0.00000 0.00005 0.00005 -1.04909 D7 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D8 -1.04914 -0.00002 0.00000 -0.00002 -0.00002 -1.04915 D9 1.04526 0.00003 0.00000 0.00003 0.00003 1.04529 D10 1.04678 0.00003 0.00000 0.00003 0.00003 1.04681 D11 -1.04761 0.00005 0.00000 0.00005 0.00005 -1.04756 D12 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D13 3.14118 0.00001 0.00000 0.00001 0.00001 3.14119 D14 1.04678 0.00003 0.00000 0.00003 0.00003 1.04681 D15 -1.04761 -0.00002 0.00000 -0.00002 -0.00002 -1.04763 D16 -1.04761 -0.00001 0.00000 -0.00001 -0.00001 -1.04762 D17 3.14118 0.00001 0.00000 0.00001 0.00001 3.14119 D18 1.04678 -0.00004 0.00000 -0.00004 -0.00004 1.04674 D19 1.04691 -0.00006 0.00000 -0.00006 -0.00006 1.04684 D20 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D21 -1.04749 -0.00003 0.00000 -0.00004 -0.00004 -1.04752 D22 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D23 -1.04749 0.00006 0.00000 0.00006 0.00006 -1.04743 D24 1.04691 0.00003 0.00000 0.00003 0.00003 1.04694 D25 -1.04749 -0.00003 0.00000 -0.00003 -0.00003 -1.04751 D26 1.04691 0.00003 0.00000 0.00003 0.00003 1.04694 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D28 1.04697 0.00002 0.00000 0.00002 0.00002 1.04699 D29 -1.04743 -0.00003 0.00000 -0.00003 -0.00003 -1.04745 D30 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D31 3.14136 -0.00001 0.00000 -0.00001 -0.00001 3.14135 D32 1.04697 -0.00006 0.00000 -0.00005 -0.00006 1.04691 D33 -1.04743 -0.00003 0.00000 -0.00003 -0.00003 -1.04746 D34 -1.04743 0.00006 0.00000 0.00005 0.00005 -1.04737 D35 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D36 1.04697 0.00003 0.00000 0.00003 0.00003 1.04700 Item Value Threshold Converged? Maximum Force 0.363633 0.000450 NO RMS Force 0.080842 0.000300 NO Maximum Displacement 0.170989 0.001800 NO RMS Displacement 0.072929 0.001200 NO Predicted change in Energy=-1.802942D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320664 0.802580 -1.263500 2 1 0 -0.034008 1.818288 -1.274706 3 1 0 1.396513 0.810113 -1.272713 4 1 0 -0.030877 0.302047 -2.148654 5 6 0 0.320664 0.802583 1.263498 6 1 0 -0.032067 1.818983 1.273531 7 1 0 -0.032814 0.303418 2.148654 8 1 0 1.396514 0.808062 1.273898 9 6 0 -1.742546 0.073241 -0.000002 10 1 0 -2.112271 -0.431656 -0.875193 11 1 0 -2.112278 -0.432160 0.874894 12 1 0 -2.112122 1.083687 0.000288 13 6 0 0.320727 -1.385732 0.000002 14 1 0 1.396583 -1.397392 -0.000232 15 1 0 -0.032121 -1.902607 0.875169 16 1 0 -0.032508 -1.902729 -0.874934 17 15 0 -0.195124 0.073170 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075910 0.000000 3 H 1.075914 1.750089 0.000000 4 H 1.075925 1.750081 1.750099 0.000000 5 C 2.526998 2.756796 2.754973 3.466540 0.000000 6 H 2.755725 2.548237 3.089016 3.743321 1.075913 7 H 3.466540 3.743558 3.742388 4.297309 1.075925 8 H 2.756060 3.092302 2.546612 3.742641 1.075914 9 C 2.526895 2.754843 3.466478 2.756605 2.526897 10 H 2.755594 3.088857 3.743205 2.547985 3.466485 11 H 3.466485 3.742259 4.297333 3.743413 2.755869 12 H 2.755835 2.546331 3.742445 3.092005 2.755571 13 C 2.526884 3.466477 2.756602 2.754805 2.526885 14 H 2.755598 3.743190 2.547997 3.088924 2.755813 15 H 3.466467 4.297327 3.743427 3.742193 2.755596 16 H 2.755796 3.742431 3.091899 2.546253 3.466458 17 P 1.547419 2.167088 2.167070 2.167043 1.547420 6 7 8 9 10 6 H 0.000000 7 H 1.750080 0.000000 8 H 1.750087 1.750098 0.000000 9 C 2.755946 2.755519 3.466480 0.000000 10 H 3.742945 3.742743 4.297332 1.075907 0.000000 11 H 3.090928 2.547098 3.742857 1.075906 1.750087 12 H 2.547241 3.089955 3.742804 1.075913 1.750066 13 C 3.466488 2.755889 2.755514 2.526994 2.756032 14 H 3.742804 3.090896 2.547044 3.466539 3.743028 15 H 3.742850 2.547216 3.089937 2.755985 3.091033 16 H 4.297329 3.742882 3.742722 2.755757 2.547445 17 P 2.167102 2.167043 2.167070 1.547423 2.167087 11 12 13 14 15 11 H 0.000000 12 H 1.750065 0.000000 13 C 2.755767 3.466524 0.000000 14 H 3.742943 4.297297 1.075919 0.000000 15 H 2.547404 3.742963 1.075908 1.750075 0.000000 16 H 3.090294 3.742925 1.075906 1.750076 1.750102 17 P 2.167090 2.167032 1.547416 2.167045 2.167068 16 17 16 H 0.000000 17 P 2.167055 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 6 0 1.214919 -0.324169 0.901883 2 1 0 1.407397 0.495608 1.571584 3 1 0 1.018785 -1.208464 1.482526 4 1 0 2.089330 -0.491995 0.297853 5 6 0 -1.249169 0.235836 0.882308 6 1 0 -1.077695 1.059082 1.553465 7 1 0 -2.100472 0.462634 0.264685 8 1 0 -1.464658 -0.645185 1.461062 9 6 0 0.296250 1.274662 -0.825829 10 1 0 1.163939 1.121744 -1.443332 11 1 0 -0.542635 1.509320 -1.457320 12 1 0 0.479783 2.106515 -0.168621 13 6 0 -0.262001 -1.186332 -0.958367 14 1 0 -0.469040 -2.078660 -0.394020 15 1 0 -1.105666 -0.971509 -1.590552 16 1 0 0.600928 -1.359091 -1.577302 17 15 0 0.000000 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143884 4.4143817 4.4140332 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 298.6620882728 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= 9.99D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.704660 0.128332 0.697220 0.029479 Ang= 90.40 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) = -500.642649041 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0001 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 6 0.063612031 0.089996115 -0.155872646 2 1 -0.000597977 0.013452950 -0.006816801 3 1 0.012873669 0.003952395 -0.006753247 4 1 -0.000611391 -0.000874715 -0.015022975 5 6 0.063643117 0.090076903 0.155971327 6 1 -0.000630635 0.013409278 0.006761446 7 1 -0.000569758 -0.000872067 0.015017257 8 1 0.012865873 0.003913116 0.006777236 9 6 -0.191014722 -0.000047393 0.000031140 10 1 -0.011680606 -0.004727569 -0.008252647 11 1 -0.011639151 -0.004745822 0.008231905 12 1 -0.011644000 0.009563990 -0.000005035 13 6 0.063697859 -0.180016704 0.000008305 14 1 0.012839696 -0.007872587 -0.000033039 15 1 -0.000627168 -0.012530763 0.008245138 16 1 -0.000599973 -0.012590912 -0.008259410 17 15 0.000083136 -0.000086214 -0.000027951 ------------------------------------------------------------------- Cartesian Forces: Max 0.191014722 RMS 0.053979560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.225986164 RMS 0.050323985 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-01 DEPred=-1.80D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10497019 RMS(Int)= 0.02048600 Iteration 2 RMS(Cart)= 0.04092312 RMS(Int)= 0.00019084 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00019084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.01297 0.02234 0.00000 0.02234 2.05551 R2 2.03318 0.01296 0.02235 0.00000 0.02235 2.05554 R3 2.03320 0.01297 0.02239 0.00000 0.02239 2.05559 R4 2.92420 0.22592 0.29260 0.00000 0.29260 3.21680 R5 2.03318 0.01294 0.02235 0.00000 0.02235 2.05553 R6 2.03320 0.01295 0.02239 0.00000 0.02239 2.05560 R7 2.03318 0.01295 0.02235 0.00000 0.02235 2.05553 R8 2.92420 0.22599 0.29261 0.00000 0.29261 3.21681 R9 2.03317 0.01295 0.02233 0.00000 0.02233 2.05550 R10 2.03317 0.01292 0.02232 0.00000 0.02232 2.05549 R11 2.03318 0.01298 0.02235 0.00000 0.02235 2.05553 R12 2.92420 0.22598 0.29261 0.00000 0.29261 3.21682 R13 2.03319 0.01293 0.02237 0.00000 0.02237 2.05556 R14 2.03317 0.01293 0.02233 0.00000 0.02233 2.05550 R15 2.03317 0.01296 0.02232 0.00000 0.02232 2.05549 R16 2.92419 0.22593 0.29259 0.00000 0.29259 3.21678 A1 1.89962 -0.00784 -0.02203 0.00000 -0.02237 1.87725 A2 1.89959 -0.00782 -0.02208 0.00000 -0.02242 1.87717 A3 1.92157 0.00769 0.02187 0.00000 0.02150 1.94307 A4 1.89962 -0.00779 -0.02203 0.00000 -0.02237 1.87724 A5 1.92154 0.00763 0.02181 0.00000 0.02145 1.94298 A6 1.92149 0.00760 0.02171 0.00000 0.02135 1.94284 A7 1.89959 -0.00779 -0.02209 0.00000 -0.02243 1.87715 A8 1.89961 -0.00779 -0.02204 0.00000 -0.02238 1.87723 A9 1.92158 0.00759 0.02190 0.00000 0.02154 1.94312 A10 1.89962 -0.00782 -0.02204 0.00000 -0.02238 1.87724 A11 1.92149 0.00763 0.02171 0.00000 0.02135 1.94284 A12 1.92154 0.00765 0.02181 0.00000 0.02144 1.94298 A13 1.89963 -0.00780 -0.02201 0.00000 -0.02235 1.87728 A14 1.89959 -0.00781 -0.02209 0.00000 -0.02243 1.87716 A15 1.92156 0.00767 0.02186 0.00000 0.02150 1.94306 A16 1.89959 -0.00778 -0.02209 0.00000 -0.02243 1.87716 A17 1.92157 0.00762 0.02187 0.00000 0.02151 1.94308 A18 1.92148 0.00759 0.02170 0.00000 0.02134 1.94282 A19 1.89959 -0.00779 -0.02208 0.00000 -0.02242 1.87718 A20 1.89960 -0.00785 -0.02207 0.00000 -0.02241 1.87719 A21 1.92150 0.00772 0.02174 0.00000 0.02138 1.94288 A22 1.89965 -0.00778 -0.02196 0.00000 -0.02230 1.87735 A23 1.92155 0.00754 0.02183 0.00000 0.02146 1.94301 A24 1.92153 0.00764 0.02179 0.00000 0.02143 1.94296 A25 1.91071 0.00001 0.00016 0.00000 0.00016 1.91087 A26 1.91060 -0.00001 -0.00007 0.00000 -0.00007 1.91052 A27 1.91059 0.00000 -0.00008 0.00000 -0.00008 1.91051 A28 1.91060 -0.00003 -0.00007 0.00000 -0.00007 1.91053 A29 1.91059 0.00002 -0.00009 0.00000 -0.00009 1.91050 A30 1.91071 0.00000 0.00015 0.00000 0.00015 1.91086 D1 -1.04916 0.00002 -0.00005 0.00000 -0.00005 -1.04921 D2 1.04522 -0.00001 -0.00008 0.00000 -0.00008 1.04514 D3 3.13966 -0.00001 0.00001 0.00000 0.00001 3.13967 D4 1.04527 0.00002 0.00003 0.00000 0.00003 1.04531 D5 3.13965 -0.00002 0.00000 0.00000 0.00000 3.13965 D6 -1.04909 -0.00002 0.00009 0.00000 0.00009 -1.04900 D7 3.13965 0.00002 0.00000 0.00000 0.00000 3.13966 D8 -1.04915 -0.00002 -0.00003 0.00000 -0.00003 -1.04918 D9 1.04529 -0.00001 0.00006 0.00000 0.00006 1.04535 D10 1.04681 0.00001 0.00007 0.00000 0.00007 1.04688 D11 -1.04756 0.00003 0.00010 0.00000 0.00010 -1.04746 D12 3.14118 0.00003 0.00001 0.00000 0.00001 3.14119 D13 3.14119 0.00000 0.00002 0.00000 0.00002 3.14121 D14 1.04681 0.00002 0.00005 0.00000 0.00005 1.04686 D15 -1.04763 0.00002 -0.00004 0.00000 -0.00004 -1.04767 D16 -1.04762 0.00000 -0.00001 0.00000 -0.00002 -1.04764 D17 3.14119 0.00002 0.00002 0.00000 0.00002 3.14120 D18 1.04674 0.00002 -0.00007 0.00000 -0.00007 1.04667 D19 1.04684 -0.00001 -0.00012 0.00000 -0.00013 1.04672 D20 3.14129 -0.00002 -0.00002 0.00000 -0.00002 3.14128 D21 -1.04752 -0.00001 -0.00007 0.00000 -0.00007 -1.04760 D22 3.14131 0.00001 0.00001 0.00000 0.00002 3.14133 D23 -1.04743 0.00000 0.00012 0.00000 0.00012 -1.04730 D24 1.04694 0.00001 0.00007 0.00000 0.00007 1.04701 D25 -1.04751 0.00001 -0.00005 0.00000 -0.00005 -1.04756 D26 1.04694 -0.00001 0.00006 0.00000 0.00006 1.04699 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D28 1.04699 0.00001 0.00004 0.00000 0.00004 1.04703 D29 -1.04745 -0.00002 -0.00005 0.00000 -0.00005 -1.04750 D30 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D31 3.14135 0.00002 -0.00002 0.00000 -0.00002 3.14133 D32 1.04691 -0.00001 -0.00011 0.00000 -0.00011 1.04680 D33 -1.04746 0.00001 -0.00007 0.00000 -0.00007 -1.04753 D34 -1.04737 0.00000 0.00011 0.00000 0.00011 -1.04727 D35 3.14137 -0.00003 0.00002 0.00000 0.00002 3.14139 D36 1.04700 -0.00001 0.00006 0.00000 0.00006 1.04706 Item Value Threshold Converged? Maximum Force 0.225986 0.000450 NO RMS Force 0.050324 0.000300 NO Maximum Displacement 0.341715 0.001800 NO RMS Displacement 0.145764 0.001200 NO Predicted change in Energy=-1.074399D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372211 0.875470 -1.390009 2 1 0 0.024813 1.905745 -1.421659 3 1 0 1.459381 0.894697 -1.419596 4 1 0 0.027852 0.385091 -2.297862 5 6 0 0.372211 0.875481 1.390004 6 1 0 0.026756 1.906454 1.420514 7 1 0 0.025926 0.386460 2.297858 8 1 0 1.459382 0.892661 1.420771 9 6 0 -1.897396 0.073362 -0.000005 10 1 0 -2.293086 -0.432857 -0.877679 11 1 0 -2.293106 -0.433356 0.877367 12 1 0 -2.292676 1.086736 0.000279 13 6 0 0.372477 -1.531659 0.000007 14 1 0 1.459671 -1.566599 -0.000233 15 1 0 0.027022 -2.073429 0.877669 16 1 0 0.026618 -2.073527 -0.877426 17 15 0 -0.195129 0.073170 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087729 0.000000 3 H 1.087743 1.755053 0.000000 4 H 1.087774 1.755030 1.755085 0.000000 5 C 2.780013 3.014562 3.012667 3.736231 0.000000 6 H 3.013521 2.842174 3.338008 4.017570 1.087739 7 H 3.736229 4.017840 4.016537 4.595720 1.087774 8 H 3.013755 3.341218 2.840368 4.016856 1.087742 9 C 2.779677 3.012244 3.736012 3.013951 2.779683 10 H 3.012973 3.337309 4.017099 2.841252 3.736033 11 H 3.736032 4.016176 4.595751 4.017310 3.013265 12 H 3.013164 2.839620 4.016324 3.340450 3.012904 13 C 2.779643 3.736007 3.013940 3.012124 2.779643 14 H 3.012931 4.017020 2.841227 3.337409 3.013152 15 H 3.735977 4.595731 4.017319 4.016007 3.012923 16 H 3.013098 4.016317 3.340226 2.839443 3.735950 17 P 1.702258 2.329768 2.329712 2.329631 1.702261 6 7 8 9 10 6 H 0.000000 7 H 1.755025 0.000000 8 H 1.755047 1.755083 0.000000 9 C 3.013381 3.012868 3.736016 0.000000 10 H 4.016931 4.016607 4.595746 1.087722 0.000000 11 H 3.339383 2.840387 4.016811 1.087719 1.755046 12 H 2.840559 3.338439 4.016641 1.087738 1.754985 13 C 3.736039 3.013204 3.012849 2.780003 3.013789 14 H 4.016699 3.339355 2.840284 3.736225 4.017272 15 H 4.016733 2.840421 3.338308 3.013704 3.340004 16 H 4.595735 4.016712 4.016565 3.013442 2.841272 17 P 2.329813 2.329629 2.329713 1.702268 2.329765 11 12 13 14 15 11 H 0.000000 12 H 1.754983 0.000000 13 C 3.013529 3.736179 0.000000 14 H 4.017183 4.595683 1.087756 0.000000 15 H 2.841273 4.017145 1.087724 1.755013 0.000000 16 H 3.339248 4.017058 1.087717 1.755017 1.755096 17 P 2.329775 2.329597 1.702249 2.329637 2.329708 16 17 16 H 0.000000 17 P 2.329668 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 6 0 1.331157 -0.377887 0.991415 2 1 0 1.559820 0.437215 1.674405 3 1 0 1.138439 -1.264478 1.591415 4 1 0 2.223271 -0.569875 0.399362 5 6 0 -1.367840 0.288060 0.971455 6 1 0 -1.199841 1.116827 1.655630 7 1 0 -2.237958 0.533304 0.366472 8 1 0 -1.619405 -0.585143 1.569295 9 6 0 0.350454 1.392944 -0.913574 10 1 0 1.221891 1.241908 -1.546760 11 1 0 -0.482068 1.662078 -1.559799 12 1 0 0.555896 2.246042 -0.270775 13 6 0 -0.313773 -1.303126 -1.049309 14 1 0 -0.541635 -2.211015 -0.495206 15 1 0 -1.161223 -1.093361 -1.698132 16 1 0 0.542798 -1.513508 -1.685825 17 15 0 0.000002 0.000004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7031044 3.7030882 3.7021984 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 276.0398227174 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= 2.11D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.001695 -0.000692 0.009231 Ang= 1.08 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) = -500.803202714 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0042 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 6 0.018422130 0.026083030 -0.045218380 2 1 -0.001498149 0.004450911 -0.000133384 3 1 0.004686572 0.000080354 -0.000110778 4 1 -0.001493007 -0.002107290 -0.003853383 5 6 0.018478560 0.026118630 0.045284187 6 1 -0.001507587 0.004398210 0.000098851 7 1 -0.001482703 -0.002110765 0.003846415 8 1 0.004664367 0.000040683 0.000113961 9 6 -0.055413032 0.000011264 0.000038456 10 1 -0.001695795 -0.002185070 -0.003775618 11 1 -0.001661719 -0.002190551 0.003790929 12 1 -0.001646798 0.004381367 -0.000023820 13 6 0.018511452 -0.052172112 -0.000022786 14 1 0.004646576 -0.000144612 -0.000020309 15 1 -0.001534615 -0.002319754 0.003796275 16 1 -0.001502545 -0.002326085 -0.003784778 17 15 0.000026292 -0.000008211 -0.000025837 ------------------------------------------------------------------- Cartesian Forces: Max 0.055413032 RMS 0.015678028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060417347 RMS 0.013462375 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08943 Eigenvalues --- 0.08943 0.08943 0.08944 0.08944 0.08944 Eigenvalues --- 0.08944 0.08944 0.09069 0.09069 0.09070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16326 0.16654 0.16657 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37375 0.56259 0.87536 0.87536 0.87536 RFO step: Lambda=-5.38446913D-04 EMin= 5.52951951D-02 Quartic linear search produced a step of 0.73246. Iteration 1 RMS(Cart)= 0.09717984 RMS(Int)= 0.00331950 Iteration 2 RMS(Cart)= 0.00666918 RMS(Int)= 0.00010645 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00470 0.01636 0.00883 0.02519 2.08070 R2 2.05554 0.00469 0.01637 0.00883 0.02520 2.08074 R3 2.05559 0.00464 0.01640 0.00860 0.02500 2.08059 R4 3.21680 0.06041 0.21432 0.00071 0.21503 3.43183 R5 2.05553 0.00466 0.01637 0.00870 0.02507 2.08060 R6 2.05560 0.00463 0.01640 0.00860 0.02500 2.08059 R7 2.05553 0.00466 0.01637 0.00871 0.02508 2.08062 R8 3.21681 0.06042 0.21432 0.00067 0.21499 3.43180 R9 2.05550 0.00469 0.01635 0.00881 0.02516 2.08066 R10 2.05549 0.00468 0.01635 0.00884 0.02519 2.08068 R11 2.05553 0.00468 0.01637 0.00872 0.02509 2.08061 R12 3.21682 0.06042 0.21433 0.00068 0.21501 3.43183 R13 2.05556 0.00465 0.01638 0.00873 0.02511 2.08067 R14 2.05550 0.00471 0.01636 0.00895 0.02530 2.08080 R15 2.05549 0.00468 0.01635 0.00878 0.02513 2.08061 R16 3.21678 0.06041 0.21431 0.00070 0.21501 3.43180 A1 1.87725 0.00001 -0.01639 0.00738 -0.00920 1.86805 A2 1.87717 0.00002 -0.01642 0.00723 -0.00938 1.86780 A3 1.94307 0.00001 0.01575 -0.00668 0.00886 1.95193 A4 1.87724 0.00003 -0.01639 0.00730 -0.00928 1.86796 A5 1.94298 -0.00002 0.01571 -0.00677 0.00873 1.95172 A6 1.94284 -0.00004 0.01564 -0.00710 0.00833 1.95117 A7 1.87715 0.00004 -0.01643 0.00728 -0.00934 1.86782 A8 1.87723 0.00005 -0.01640 0.00761 -0.00898 1.86825 A9 1.94312 -0.00006 0.01577 -0.00688 0.00868 1.95180 A10 1.87724 0.00003 -0.01639 0.00741 -0.00917 1.86807 A11 1.94284 -0.00003 0.01564 -0.00719 0.00825 1.95108 A12 1.94298 -0.00002 0.01571 -0.00684 0.00866 1.95164 A13 1.87728 0.00002 -0.01637 0.00740 -0.00917 1.86811 A14 1.87716 0.00003 -0.01643 0.00730 -0.00932 1.86784 A15 1.94306 0.00000 0.01575 -0.00671 0.00883 1.95190 A16 1.87716 0.00006 -0.01643 0.00758 -0.00904 1.86812 A17 1.94308 -0.00004 0.01575 -0.00693 0.00862 1.95170 A18 1.94282 -0.00006 0.01563 -0.00726 0.00817 1.95099 A19 1.87718 0.00003 -0.01642 0.00734 -0.00927 1.86791 A20 1.87719 0.00000 -0.01641 0.00726 -0.00934 1.86785 A21 1.94288 0.00000 0.01566 -0.00711 0.00834 1.95122 A22 1.87735 0.00002 -0.01633 0.00733 -0.00920 1.86815 A23 1.94301 -0.00005 0.01572 -0.00675 0.00876 1.95177 A24 1.94296 0.00000 0.01570 -0.00671 0.00878 1.95174 A25 1.91087 0.00000 0.00012 0.00023 0.00034 1.91122 A26 1.91052 0.00000 -0.00005 0.00003 -0.00002 1.91050 A27 1.91051 0.00001 -0.00006 -0.00002 -0.00008 1.91042 A28 1.91053 -0.00001 -0.00005 -0.00013 -0.00019 1.91034 A29 1.91050 0.00001 -0.00006 -0.00020 -0.00026 1.91024 A30 1.91086 -0.00001 0.00011 0.00010 0.00021 1.91107 D1 -1.04921 0.00001 -0.00003 -0.00013 -0.00016 -1.04937 D2 1.04514 -0.00001 -0.00006 -0.00014 -0.00019 1.04495 D3 3.13967 -0.00001 0.00001 -0.00001 0.00000 3.13967 D4 1.04531 0.00001 0.00002 0.00014 0.00017 1.04547 D5 3.13965 0.00000 0.00000 0.00013 0.00013 3.13979 D6 -1.04900 0.00000 0.00007 0.00025 0.00032 -1.04867 D7 3.13966 0.00001 0.00000 0.00002 0.00002 3.13967 D8 -1.04918 -0.00001 -0.00002 0.00001 -0.00001 -1.04920 D9 1.04535 -0.00001 0.00004 0.00013 0.00018 1.04553 D10 1.04688 0.00000 0.00005 0.00012 0.00017 1.04705 D11 -1.04746 0.00001 0.00007 0.00002 0.00010 -1.04736 D12 3.14119 0.00002 0.00001 0.00011 0.00012 3.14131 D13 3.14121 -0.00001 0.00002 -0.00016 -0.00015 3.14106 D14 1.04686 -0.00001 0.00004 -0.00025 -0.00022 1.04665 D15 -1.04767 0.00001 -0.00003 -0.00017 -0.00020 -1.04787 D16 -1.04764 -0.00001 -0.00001 -0.00025 -0.00026 -1.04790 D17 3.14120 -0.00001 0.00001 -0.00034 -0.00033 3.14087 D18 1.04667 0.00000 -0.00005 -0.00026 -0.00032 1.04635 D19 1.04672 0.00001 -0.00009 0.00010 0.00001 1.04672 D20 3.14128 0.00001 -0.00001 0.00032 0.00030 3.14158 D21 -1.04760 0.00000 -0.00005 0.00005 0.00000 -1.04760 D22 3.14133 0.00001 0.00001 0.00026 0.00027 -3.14158 D23 -1.04730 0.00001 0.00009 0.00048 0.00057 -1.04673 D24 1.04701 0.00000 0.00005 0.00021 0.00026 1.04728 D25 -1.04756 0.00002 -0.00004 0.00028 0.00025 -1.04732 D26 1.04699 0.00001 0.00004 0.00050 0.00054 1.04754 D27 3.14131 0.00001 0.00000 0.00023 0.00024 3.14154 D28 1.04703 0.00000 0.00003 0.00005 0.00008 1.04711 D29 -1.04750 -0.00001 -0.00004 -0.00009 -0.00013 -1.04763 D30 3.14135 0.00001 0.00000 0.00013 0.00013 3.14148 D31 3.14133 0.00001 -0.00002 0.00000 -0.00002 3.14131 D32 1.04680 0.00000 -0.00008 -0.00015 -0.00023 1.04657 D33 -1.04753 0.00002 -0.00005 0.00008 0.00003 -1.04750 D34 -1.04727 0.00000 0.00008 0.00019 0.00027 -1.04700 D35 3.14139 -0.00001 0.00001 0.00004 0.00006 3.14145 D36 1.04706 0.00000 0.00004 0.00027 0.00032 1.04738 Item Value Threshold Converged? Maximum Force 0.060417 0.000450 NO RMS Force 0.013462 0.000300 NO Maximum Displacement 0.241469 0.001800 NO RMS Displacement 0.103825 0.001200 NO Predicted change in Energy=-5.684583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410037 0.929026 -1.483133 2 1 0 0.063003 1.973175 -1.523757 3 1 0 1.510179 0.953094 -1.521589 4 1 0 0.065804 0.438898 -2.406975 5 6 0 0.409990 0.928873 1.483057 6 1 0 0.064838 1.973636 1.522464 7 1 0 0.063637 0.440029 2.406788 8 1 0 1.510074 0.950744 1.522715 9 6 0 -2.011178 0.073592 0.000061 10 1 0 -2.420866 -0.437079 -0.885183 11 1 0 -2.420531 -0.437247 0.885377 12 1 0 -2.419573 1.096061 0.000048 13 6 0 0.410640 -1.638766 0.000028 14 1 0 1.510789 -1.683169 -0.000166 15 1 0 0.065721 -2.195049 0.885484 16 1 0 0.065495 -2.195170 -0.885138 17 15 0 -0.195133 0.073250 -0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101058 0.000000 3 H 1.101078 1.770562 0.000000 4 H 1.101002 1.770336 1.770459 0.000000 5 C 2.966190 3.201858 3.199829 3.935847 0.000000 6 H 3.200623 3.046222 3.520906 4.218521 1.101005 7 H 3.935809 4.218971 4.217567 4.813763 1.101003 8 H 3.200886 3.524254 3.044305 4.217862 1.101015 9 C 2.965453 3.198854 3.935594 3.200175 2.965273 10 H 3.199656 3.519476 4.217904 3.044128 3.935497 11 H 3.935563 4.216872 4.814252 4.217710 3.199274 12 H 3.199128 3.042120 4.216488 3.521750 3.199015 13 C 2.965355 3.935594 3.200320 3.198322 2.965156 14 H 3.199126 4.217377 3.043782 3.519073 3.199137 15 H 3.935575 4.814410 4.217970 4.216392 3.199142 16 H 3.199517 4.216982 3.521896 3.042088 3.935311 17 P 1.816046 2.449068 2.448918 2.448453 1.816030 6 7 8 9 10 6 H 0.000000 7 H 1.770305 0.000000 8 H 1.770597 1.770479 0.000000 9 C 3.199645 3.198667 3.935364 0.000000 10 H 4.217469 4.216533 4.814178 1.101039 0.000000 11 H 3.520696 3.042268 4.216915 1.101051 1.770561 12 H 3.043056 3.519816 4.216842 1.101013 1.770355 13 C 3.935333 3.199108 3.198889 2.966037 3.200794 14 H 4.216800 3.520745 3.042477 3.935793 4.218282 15 H 4.217071 3.042698 3.519693 3.200660 3.522618 16 H 4.814093 4.216758 4.216792 3.200535 3.045139 17 P 2.448918 2.448369 2.448803 1.816046 2.449026 11 12 13 14 15 11 H 0.000000 12 H 1.770549 0.000000 13 C 3.200472 3.935656 0.000000 14 H 4.218031 4.813717 1.101045 0.000000 15 H 3.044884 4.218068 1.101114 1.770486 0.000000 16 H 3.522121 4.217975 1.101013 1.770366 1.770622 17 P 2.448886 2.448321 1.816029 2.448505 2.448970 16 17 16 H 0.000000 17 P 2.448873 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 6 0 1.566391 -0.117142 0.911583 2 1 0 1.709678 0.737241 1.591162 3 1 0 1.615223 -1.029595 1.525925 4 1 0 2.433444 -0.138342 0.233367 5 6 0 -1.384571 0.027210 1.174775 6 1 0 -1.320828 0.884242 1.862993 7 1 0 -2.355481 0.098427 0.660510 8 1 0 -1.413674 -0.882579 1.794186 9 6 0 -0.013482 1.524851 -0.986251 10 1 0 0.812612 1.549365 -1.713749 11 1 0 -0.948863 1.635185 -1.556513 12 1 0 0.086759 2.420994 -0.354501 13 6 0 -0.168443 -1.434945 -1.100151 14 1 0 -0.164591 -2.382592 -0.539571 15 1 0 -1.108075 -1.403289 -1.673336 16 1 0 0.653433 -1.489359 -1.830759 17 15 0 0.000066 0.000031 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2848617 3.2846961 3.2830035 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 261.5897869556 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994165 -0.001886 -0.048256 -0.096456 Ang= -12.39 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) = -500.824888517 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0063 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 6 0.004559689 0.006435995 -0.011114383 2 1 -0.000642006 -0.004741932 0.003843297 3 1 -0.004275245 -0.002223786 0.003826154 4 1 -0.000676770 -0.000932138 0.005978745 5 6 0.004530925 0.006436005 0.011101501 6 1 -0.000664728 -0.004707722 -0.003821418 7 1 -0.000661058 -0.000943607 -0.005973158 8 1 -0.004215680 -0.002175319 -0.003796531 9 6 -0.013572421 0.000038831 0.000020589 10 1 0.005587197 0.001225311 0.002194554 11 1 0.005575395 0.001267275 -0.002204695 12 1 0.005543405 -0.002520573 0.000012655 13 6 0.004581835 -0.012843804 0.000055093 14 1 -0.004243194 0.004395225 0.000017437 15 1 -0.000663458 0.005712100 -0.002239120 16 1 -0.000701050 0.005691840 0.002190147 17 15 -0.000062838 -0.000113702 -0.000090868 ------------------------------------------------------------------- Cartesian Forces: Max 0.013572421 RMS 0.004830719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480522 RMS 0.002923396 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.17D-02 DEPred=-5.68D-04 R= 3.81D+01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 8.4853D-01 1.3227D+00 Trust test= 3.81D+01 RLast= 4.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08882 Eigenvalues --- 0.08882 0.08882 0.08882 0.08885 0.08885 Eigenvalues --- 0.08886 0.08886 0.09068 0.09069 0.09071 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16214 0.16651 0.16660 0.29973 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38156 0.87536 0.87536 0.87536 RFO step: Lambda=-2.59794761D-03 EMin= 5.52951455D-02 Quartic linear search produced a step of -0.10859. Iteration 1 RMS(Cart)= 0.02290189 RMS(Int)= 0.00026053 Iteration 2 RMS(Cart)= 0.00023605 RMS(Int)= 0.00013425 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08070 -0.00443 -0.00274 -0.00866 -0.01140 2.06930 R2 2.08074 -0.00445 -0.00274 -0.00871 -0.01144 2.06929 R3 2.08059 -0.00439 -0.00271 -0.00858 -0.01129 2.06930 R4 3.43183 -0.00310 -0.02335 0.01276 -0.01059 3.42124 R5 2.08060 -0.00440 -0.00272 -0.00859 -0.01131 2.06929 R6 2.08059 -0.00438 -0.00271 -0.00856 -0.01127 2.06932 R7 2.08062 -0.00439 -0.00272 -0.00857 -0.01129 2.06932 R8 3.43180 -0.00303 -0.02335 0.01284 -0.01051 3.42129 R9 2.08066 -0.00441 -0.00273 -0.00861 -0.01134 2.06932 R10 2.08068 -0.00443 -0.00274 -0.00866 -0.01140 2.06928 R11 2.08061 -0.00440 -0.00272 -0.00858 -0.01130 2.06931 R12 3.43183 -0.00313 -0.02335 0.01273 -0.01062 3.42121 R13 2.08067 -0.00442 -0.00273 -0.00863 -0.01136 2.06931 R14 2.08080 -0.00448 -0.00275 -0.00877 -0.01151 2.06929 R15 2.08061 -0.00441 -0.00273 -0.00862 -0.01135 2.06927 R16 3.43180 -0.00313 -0.02335 0.01273 -0.01062 3.42118 A1 1.86805 0.00440 0.00100 0.02383 0.02458 1.89263 A2 1.86780 0.00439 0.00102 0.02385 0.02463 1.89243 A3 1.95193 -0.00407 -0.00096 -0.02210 -0.02331 1.92862 A4 1.86796 0.00439 0.00101 0.02384 0.02461 1.89257 A5 1.95172 -0.00408 -0.00095 -0.02216 -0.02336 1.92836 A6 1.95117 -0.00402 -0.00090 -0.02182 -0.02297 1.92820 A7 1.86782 0.00438 0.00101 0.02380 0.02457 1.89239 A8 1.86825 0.00437 0.00098 0.02370 0.02444 1.89268 A9 1.95180 -0.00406 -0.00094 -0.02207 -0.02326 1.92854 A10 1.86807 0.00436 0.00100 0.02370 0.02446 1.89253 A11 1.95108 -0.00405 -0.00090 -0.02196 -0.02311 1.92798 A12 1.95164 -0.00401 -0.00094 -0.02176 -0.02295 1.92869 A13 1.86811 0.00439 0.00100 0.02377 0.02452 1.89263 A14 1.86784 0.00440 0.00101 0.02395 0.02472 1.89256 A15 1.95190 -0.00409 -0.00096 -0.02218 -0.02340 1.92850 A16 1.86812 0.00437 0.00098 0.02377 0.02451 1.89264 A17 1.95170 -0.00406 -0.00094 -0.02207 -0.02326 1.92844 A18 1.95099 -0.00402 -0.00089 -0.02180 -0.02293 1.92806 A19 1.86791 0.00439 0.00101 0.02385 0.02461 1.89252 A20 1.86785 0.00441 0.00101 0.02397 0.02474 1.89259 A21 1.95122 -0.00402 -0.00091 -0.02176 -0.02292 1.92830 A22 1.86815 0.00441 0.00100 0.02385 0.02459 1.89275 A23 1.95177 -0.00407 -0.00095 -0.02215 -0.02336 1.92841 A24 1.95174 -0.00410 -0.00095 -0.02229 -0.02349 1.92824 A25 1.91122 -0.00003 -0.00004 -0.00017 -0.00020 1.91101 A26 1.91050 0.00002 0.00000 0.00011 0.00011 1.91062 A27 1.91042 0.00001 0.00001 0.00009 0.00010 1.91052 A28 1.91034 -0.00001 0.00002 -0.00009 -0.00007 1.91027 A29 1.91024 0.00002 0.00003 0.00013 0.00016 1.91041 A30 1.91107 -0.00002 -0.00002 -0.00008 -0.00010 1.91097 D1 -1.04937 0.00003 0.00002 0.00032 0.00034 -1.04903 D2 1.04495 0.00002 0.00002 0.00018 0.00020 1.04515 D3 3.13967 0.00001 0.00000 0.00021 0.00021 3.13988 D4 1.04547 0.00001 -0.00002 0.00014 0.00013 1.04560 D5 3.13979 0.00000 -0.00001 0.00000 -0.00001 3.13977 D6 -1.04867 0.00000 -0.00004 0.00003 -0.00001 -1.04868 D7 3.13967 0.00002 0.00000 0.00021 0.00020 3.13988 D8 -1.04920 0.00000 0.00000 0.00006 0.00006 -1.04913 D9 1.04553 0.00000 -0.00002 0.00009 0.00007 1.04560 D10 1.04705 0.00000 -0.00002 -0.00001 -0.00002 1.04703 D11 -1.04736 0.00000 -0.00001 0.00001 0.00000 -1.04736 D12 3.14131 0.00001 -0.00001 0.00008 0.00007 3.14137 D13 3.14106 0.00000 0.00002 -0.00002 -0.00001 3.14105 D14 1.04665 -0.00001 0.00002 0.00000 0.00002 1.04667 D15 -1.04787 0.00001 0.00002 0.00006 0.00009 -1.04778 D16 -1.04790 0.00000 0.00003 0.00004 0.00007 -1.04783 D17 3.14087 0.00000 0.00004 0.00006 0.00010 3.14097 D18 1.04635 0.00001 0.00003 0.00013 0.00016 1.04651 D19 1.04672 0.00003 0.00000 0.00029 0.00028 1.04701 D20 3.14158 0.00001 -0.00003 0.00010 0.00006 -3.14155 D21 -1.04760 0.00002 0.00000 0.00016 0.00016 -1.04744 D22 -3.14158 0.00001 -0.00003 0.00003 0.00001 -3.14158 D23 -1.04673 -0.00002 -0.00006 -0.00016 -0.00022 -1.04695 D24 1.04728 -0.00001 -0.00003 -0.00010 -0.00012 1.04716 D25 -1.04732 0.00001 -0.00003 0.00009 0.00006 -1.04725 D26 1.04754 -0.00001 -0.00006 -0.00010 -0.00016 1.04737 D27 3.14154 0.00000 -0.00003 -0.00004 -0.00006 3.14148 D28 1.04711 -0.00001 -0.00001 -0.00003 -0.00004 1.04707 D29 -1.04763 0.00001 0.00001 0.00004 0.00005 -1.04758 D30 3.14148 0.00001 -0.00001 0.00011 0.00010 3.14158 D31 3.14131 0.00000 0.00000 0.00008 0.00008 3.14139 D32 1.04657 0.00002 0.00003 0.00015 0.00017 1.04674 D33 -1.04750 0.00002 0.00000 0.00022 0.00022 -1.04728 D34 -1.04700 -0.00002 -0.00003 -0.00021 -0.00023 -1.04723 D35 3.14145 -0.00001 -0.00001 -0.00014 -0.00014 3.14131 D36 1.04738 0.00000 -0.00003 -0.00006 -0.00009 1.04728 Item Value Threshold Converged? Maximum Force 0.004481 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.059965 0.001800 NO RMS Displacement 0.023055 0.001200 NO Predicted change in Energy=-1.531230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408271 0.926433 -1.478514 2 1 0 0.051044 1.961395 -1.496628 3 1 0 1.503118 0.937583 -1.494573 4 1 0 0.053778 0.421991 -2.383476 5 6 0 0.408145 0.926384 1.478341 6 1 0 0.052556 1.961921 1.495363 7 1 0 0.051559 0.423066 2.383122 8 1 0 1.503002 0.935730 1.495961 9 6 0 -2.005518 0.073460 0.000132 10 1 0 -2.389134 -0.439227 -0.888178 11 1 0 -2.388798 -0.439276 0.888536 12 1 0 -2.388295 1.099412 0.000186 13 6 0 0.408680 -1.633597 -0.000035 14 1 0 1.503546 -1.652749 -0.000212 15 1 0 0.053212 -2.165871 0.888445 16 1 0 0.052855 -2.165920 -0.888327 17 15 0 -0.195094 0.073166 -0.000143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095028 0.000000 3 H 1.095022 1.776715 0.000000 4 H 1.095027 1.776590 1.776674 0.000000 5 C 2.956855 3.170049 3.168171 3.910706 0.000000 6 H 3.169024 2.991992 3.477516 4.173342 1.095021 7 H 3.910608 4.173597 4.172321 4.766599 1.095039 8 H 3.169546 3.480769 2.990534 4.173033 1.095038 9 C 2.956406 3.167655 3.910419 3.169190 2.956070 10 H 3.168438 3.476732 4.172883 2.990892 3.910253 11 H 3.910458 4.171937 4.766756 4.173012 3.167931 12 H 3.168163 2.988953 4.171761 3.479147 3.167800 13 C 2.956291 3.910456 3.168975 3.167364 2.956197 14 H 3.168151 4.172656 2.990473 3.476538 3.168273 15 H 3.910359 4.766855 4.172820 4.171631 3.167964 16 H 3.168168 4.171902 3.478869 2.988772 3.910204 17 P 1.810440 2.421871 2.421664 2.421547 1.810468 6 7 8 9 10 6 H 0.000000 7 H 1.776568 0.000000 8 H 1.776755 1.776672 0.000000 9 C 3.168229 3.167402 3.910336 0.000000 10 H 4.172366 4.171564 4.766901 1.095036 0.000000 11 H 3.477672 2.988773 4.172015 1.095018 1.776715 12 H 2.989520 3.476883 4.172088 1.095033 1.776683 13 C 3.910345 3.168097 3.168120 2.956755 3.169083 14 H 4.172284 3.478154 2.989775 3.910668 4.173018 15 H 4.172172 2.989424 3.477196 3.168923 3.478900 16 H 4.766661 4.171958 4.172288 3.168767 2.990782 17 P 2.421831 2.421409 2.421956 1.810424 2.421770 11 12 13 14 15 11 H 0.000000 12 H 1.776718 0.000000 13 C 3.168888 3.910551 0.000000 14 H 4.172857 4.766635 1.095033 0.000000 15 H 2.990744 4.172773 1.095021 1.776647 0.000000 16 H 3.478536 4.172656 1.095008 1.776682 1.776772 17 P 2.421712 2.421427 1.810410 2.421603 2.421680 16 17 16 H 0.000000 17 P 2.421540 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 6 0 1.410438 0.730571 0.868861 2 1 0 1.084804 1.572557 1.488626 3 1 0 1.887982 -0.012006 1.516631 4 1 0 2.154450 1.095138 0.152887 5 6 0 -1.210538 -0.595713 1.207164 6 1 0 -1.566725 0.229707 1.832371 7 1 0 -2.071762 -1.040852 0.697994 8 1 0 -0.762511 -1.354426 1.857345 9 6 0 -0.769710 1.250360 -1.059118 10 1 0 -0.051325 1.622893 -1.796849 11 1 0 -1.626038 0.825660 -1.593344 12 1 0 -1.120655 2.096730 -0.459458 13 6 0 0.569714 -1.385272 -1.016887 14 1 0 1.038747 -2.152175 -0.391615 15 1 0 -0.271275 -1.840298 -1.550515 16 1 0 1.303498 -1.043080 -1.754117 17 15 0 0.000092 0.000032 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3217439 3.3214511 3.3203410 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 263.0423465475 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= 3.32D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965618 0.028455 -0.007131 -0.258303 Ang= 30.14 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) = -500.826826147 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 6 0.001864670 0.002627510 -0.004518148 2 1 -0.000234473 -0.001074879 0.000967580 3 1 -0.000900532 -0.000577076 0.000929267 4 1 -0.000175894 -0.000307539 0.001402727 5 6 0.001820630 0.002612133 0.004521261 6 1 -0.000248208 -0.001043571 -0.000930601 7 1 -0.000212306 -0.000306593 -0.001425935 8 1 -0.000953978 -0.000579217 -0.000956129 9 6 -0.005535804 0.000008903 -0.000084077 10 1 0.001389708 0.000233285 0.000460987 11 1 0.001329485 0.000211850 -0.000433295 12 1 0.001310644 -0.000490089 0.000010595 13 6 0.001871609 -0.005177263 -0.000004580 14 1 -0.000891241 0.001109454 -0.000042919 15 1 -0.000260854 0.001317431 -0.000475537 16 1 -0.000249327 0.001306849 0.000431141 17 15 0.000075871 0.000128813 0.000147662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005535804 RMS 0.001698574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517691 RMS 0.000771177 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.94D-03 DEPred=-1.53D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7595D-01 Trust test= 1.27D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09044 Eigenvalues --- 0.09045 0.09045 0.09046 0.09047 0.09047 Eigenvalues --- 0.09048 0.09048 0.09067 0.09069 0.09071 Eigenvalues --- 0.12567 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16652 0.16660 0.29468 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.87536 0.87536 0.87537 RFO step: Lambda=-1.25032243D-04 EMin= 5.52948762D-02 Quartic linear search produced a step of 0.27470. Iteration 1 RMS(Cart)= 0.00478055 RMS(Int)= 0.00006998 Iteration 2 RMS(Cart)= 0.00003795 RMS(Int)= 0.00006071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06930 -0.00096 -0.00313 -0.00005 -0.00318 2.06612 R2 2.06929 -0.00093 -0.00314 0.00008 -0.00306 2.06623 R3 2.06930 -0.00095 -0.00310 -0.00005 -0.00315 2.06615 R4 3.42124 0.00149 -0.00291 0.01008 0.00717 3.42841 R5 2.06929 -0.00092 -0.00311 0.00007 -0.00304 2.06625 R6 2.06932 -0.00098 -0.00310 -0.00015 -0.00325 2.06608 R7 2.06932 -0.00097 -0.00310 -0.00010 -0.00321 2.06612 R8 3.42129 0.00144 -0.00289 0.00999 0.00710 3.42839 R9 2.06932 -0.00098 -0.00312 -0.00013 -0.00325 2.06607 R10 2.06928 -0.00091 -0.00313 0.00012 -0.00301 2.06627 R11 2.06931 -0.00091 -0.00310 0.00008 -0.00302 2.06629 R12 3.42121 0.00151 -0.00292 0.01011 0.00719 3.42840 R13 2.06931 -0.00091 -0.00312 0.00010 -0.00302 2.06630 R14 2.06929 -0.00094 -0.00316 0.00006 -0.00311 2.06618 R15 2.06927 -0.00091 -0.00312 0.00012 -0.00299 2.06627 R16 3.42118 0.00152 -0.00292 0.01012 0.00721 3.42839 A1 1.89263 0.00115 0.00675 0.00285 0.00949 1.90213 A2 1.89243 0.00114 0.00677 0.00261 0.00926 1.90169 A3 1.92862 -0.00111 -0.00640 -0.00253 -0.00905 1.91957 A4 1.89257 0.00110 0.00676 0.00219 0.00884 1.90141 A5 1.92836 -0.00105 -0.00642 -0.00214 -0.00867 1.91969 A6 1.92820 -0.00110 -0.00631 -0.00270 -0.00913 1.91907 A7 1.89239 0.00112 0.00675 0.00252 0.00916 1.90155 A8 1.89268 0.00114 0.00671 0.00281 0.00942 1.90210 A9 1.92854 -0.00106 -0.00639 -0.00222 -0.00872 1.91982 A10 1.89253 0.00114 0.00672 0.00260 0.00921 1.90174 A11 1.92798 -0.00111 -0.00635 -0.00270 -0.00917 1.91881 A12 1.92869 -0.00111 -0.00631 -0.00273 -0.00915 1.91954 A13 1.89263 0.00112 0.00674 0.00239 0.00901 1.90163 A14 1.89256 0.00114 0.00679 0.00269 0.00937 1.90193 A15 1.92850 -0.00113 -0.00643 -0.00281 -0.00935 1.91914 A16 1.89264 0.00111 0.00673 0.00247 0.00909 1.90173 A17 1.92844 -0.00109 -0.00639 -0.00248 -0.00898 1.91946 A18 1.92806 -0.00103 -0.00630 -0.00198 -0.00839 1.91966 A19 1.89252 0.00115 0.00676 0.00289 0.00954 1.90207 A20 1.89259 0.00112 0.00680 0.00244 0.00912 1.90171 A21 1.92830 -0.00108 -0.00630 -0.00243 -0.00884 1.91947 A22 1.89275 0.00107 0.00676 0.00193 0.00857 1.90132 A23 1.92841 -0.00107 -0.00642 -0.00225 -0.00878 1.91964 A24 1.92824 -0.00107 -0.00645 -0.00232 -0.00889 1.91935 A25 1.91101 0.00002 -0.00006 0.00038 0.00033 1.91134 A26 1.91062 0.00003 0.00003 0.00015 0.00018 1.91079 A27 1.91052 -0.00006 0.00003 -0.00060 -0.00057 1.90994 A28 1.91027 -0.00001 -0.00002 0.00003 0.00002 1.91029 A29 1.91041 0.00006 0.00004 0.00054 0.00059 1.91099 A30 1.91097 -0.00004 -0.00003 -0.00050 -0.00053 1.91044 D1 -1.04903 0.00000 0.00009 -0.00027 -0.00018 -1.04921 D2 1.04515 0.00001 0.00005 0.00009 0.00015 1.04529 D3 3.13988 -0.00006 0.00006 -0.00080 -0.00075 3.13913 D4 1.04560 0.00003 0.00003 0.00026 0.00030 1.04589 D5 3.13977 0.00004 0.00000 0.00063 0.00062 3.14040 D6 -1.04868 -0.00002 0.00000 -0.00027 -0.00027 -1.04895 D7 3.13988 0.00000 0.00006 -0.00014 -0.00008 3.13979 D8 -1.04913 0.00002 0.00002 0.00023 0.00024 -1.04889 D9 1.04560 -0.00005 0.00002 -0.00067 -0.00065 1.04495 D10 1.04703 0.00003 -0.00001 0.00039 0.00038 1.04741 D11 -1.04736 -0.00001 0.00000 -0.00004 -0.00004 -1.04740 D12 3.14137 0.00001 0.00002 0.00022 0.00024 -3.14157 D13 3.14105 0.00003 0.00000 0.00035 0.00035 3.14141 D14 1.04667 -0.00001 0.00001 -0.00008 -0.00007 1.04659 D15 -1.04778 0.00001 0.00002 0.00018 0.00021 -1.04758 D16 -1.04783 0.00001 0.00002 0.00009 0.00010 -1.04773 D17 3.14097 -0.00003 0.00003 -0.00035 -0.00032 3.14065 D18 1.04651 -0.00001 0.00004 -0.00008 -0.00004 1.04648 D19 1.04701 -0.00002 0.00008 -0.00031 -0.00023 1.04678 D20 -3.14155 0.00001 0.00002 0.00027 0.00029 -3.14126 D21 -1.04744 0.00006 0.00004 0.00065 0.00069 -1.04675 D22 -3.14158 -0.00005 0.00000 -0.00075 -0.00075 3.14086 D23 -1.04695 -0.00002 -0.00006 -0.00017 -0.00023 -1.04718 D24 1.04716 0.00002 -0.00003 0.00020 0.00017 1.04733 D25 -1.04725 -0.00004 0.00002 -0.00056 -0.00054 -1.04780 D26 1.04737 -0.00001 -0.00004 0.00002 -0.00002 1.04735 D27 3.14148 0.00003 -0.00002 0.00040 0.00038 -3.14133 D28 1.04707 -0.00001 -0.00001 -0.00006 -0.00007 1.04699 D29 -1.04758 -0.00003 0.00001 -0.00050 -0.00048 -1.04806 D30 3.14158 -0.00002 0.00003 -0.00056 -0.00053 3.14105 D31 3.14139 0.00004 0.00002 0.00052 0.00054 -3.14126 D32 1.04674 0.00001 0.00005 0.00009 0.00013 1.04687 D33 -1.04728 0.00002 0.00006 0.00002 0.00008 -1.04721 D34 -1.04723 -0.00001 -0.00006 -0.00003 -0.00009 -1.04732 D35 3.14131 -0.00003 -0.00004 -0.00047 -0.00050 3.14080 D36 1.04728 -0.00003 -0.00003 -0.00053 -0.00056 1.04673 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.012820 0.001800 NO RMS Displacement 0.004802 0.001200 NO Predicted change in Energy=-1.630074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409895 0.928035 -1.481581 2 1 0 0.048447 1.959855 -1.491611 3 1 0 1.503250 0.934071 -1.489502 4 1 0 0.051271 0.417282 -2.379330 5 6 0 0.409323 0.928716 1.481784 6 1 0 0.049489 1.961185 1.490511 7 1 0 0.048564 0.419379 2.379436 8 1 0 1.502618 0.933044 1.490924 9 6 0 -2.009117 0.073416 0.000367 10 1 0 -2.382350 -0.440568 -0.889497 11 1 0 -2.382536 -0.440598 0.890270 12 1 0 -2.382997 1.100941 0.000449 13 6 0 0.409704 -1.636915 -0.000400 14 1 0 1.503096 -1.646669 -0.001073 15 1 0 0.049951 -2.160761 0.889340 16 1 0 0.049209 -2.160120 -0.890275 17 15 0 -0.194888 0.073605 0.000188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093343 0.000000 3 H 1.093401 1.780082 0.000000 4 H 1.093358 1.779771 1.779637 0.000000 5 C 2.963365 3.167736 3.166266 3.911261 0.000000 6 H 3.167116 2.982122 3.471147 4.166450 1.093412 7 H 3.911105 4.166301 4.165296 4.758767 1.093321 8 H 3.166995 3.473395 2.980426 4.165488 1.093342 9 C 2.962796 3.165157 3.911158 3.166449 2.962260 10 H 3.165481 3.468912 4.165037 2.979601 3.910416 11 H 3.911075 4.164758 4.759450 4.165292 3.165342 12 H 3.166474 2.979244 4.165419 3.472232 3.165607 13 C 2.961902 3.910367 3.165949 3.163465 2.962993 14 H 3.164821 4.164700 2.979200 3.467535 3.166672 15 H 3.910433 4.759034 4.165207 4.162993 3.166229 16 H 3.164875 4.163628 3.470926 2.976624 3.911170 17 P 1.814236 2.417150 2.417281 2.416778 1.814224 6 7 8 9 10 6 H 0.000000 7 H 1.779706 0.000000 8 H 1.780073 1.779769 0.000000 9 C 3.165763 3.164444 3.910627 0.000000 10 H 4.164937 4.163505 4.758802 1.093317 0.000000 11 H 3.470388 2.977822 4.164385 1.093425 1.779767 12 H 2.979478 3.469379 4.165058 1.093432 1.779959 13 C 3.911380 3.165815 3.165943 2.962419 3.165013 14 H 4.165862 3.471461 2.980096 3.910797 4.164213 15 H 4.165555 2.979516 3.470414 3.165688 3.469786 16 H 4.759548 4.164711 4.165353 3.165222 2.978143 17 P 2.417383 2.416536 2.417117 1.814229 2.416797 11 12 13 14 15 11 H 0.000000 12 H 1.779922 0.000000 13 C 3.165608 3.910887 0.000000 14 H 4.165002 4.759315 1.093436 0.000000 15 H 2.979254 4.165101 1.093377 1.780101 0.000000 16 H 3.469939 4.164557 1.093425 1.779916 1.779615 17 P 2.417117 2.417280 1.814225 2.417125 2.417215 16 17 16 H 0.000000 17 P 2.417030 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 6 0 1.197870 -0.549849 1.246790 2 1 0 0.711171 -0.631041 2.222460 3 1 0 1.604300 -1.526350 0.969689 4 1 0 2.018635 0.168977 1.317973 5 6 0 -1.354431 -1.202392 -0.110221 6 1 0 -1.856917 -1.289412 0.856984 7 1 0 -2.081027 -0.877719 -0.859884 8 1 0 -0.962115 -2.181926 -0.396575 9 6 0 -0.666830 1.619065 0.474217 10 1 0 0.142913 2.350465 0.542862 11 1 0 -1.389761 1.958586 -0.272559 12 1 0 -1.165294 1.548432 1.444855 13 6 0 0.823497 0.133321 -1.610829 14 1 0 1.229248 -0.838596 -1.904675 15 1 0 0.109183 0.464550 -2.369457 16 1 0 1.641169 0.856983 -1.553343 17 15 0 -0.000143 -0.000255 0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3168043 3.3150067 3.3147001 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 262.8997993602 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= 3.37D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.859138 -0.503831 0.088681 0.013137 Ang= -61.56 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) = -500.826995252 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 6 0.000293995 0.000435742 -0.000804159 2 1 0.000017607 0.000007857 -0.000004795 3 1 -0.000041608 -0.000004150 0.000056222 4 1 -0.000031131 -0.000029415 0.000047460 5 6 0.000282190 0.000440899 0.000691153 6 1 0.000036413 -0.000056468 -0.000097193 7 1 0.000003243 -0.000019216 0.000027776 8 1 -0.000032387 0.000030282 -0.000038446 9 6 -0.000975689 -0.000000909 0.000021437 10 1 0.000003969 0.000014920 -0.000020556 11 1 0.000067952 0.000019414 -0.000038669 12 1 0.000068561 -0.000068204 -0.000022103 13 6 0.000316184 -0.000892059 0.000034441 14 1 -0.000075363 0.000039316 0.000035580 15 1 0.000021867 0.000054007 0.000010096 16 1 0.000042014 0.000069382 -0.000005895 17 15 0.000002182 -0.000041398 0.000107651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975689 RMS 0.000265718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848757 RMS 0.000182136 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.69D-04 DEPred=-1.63D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.4270D+00 1.4372D-01 Trust test= 1.04D+00 RLast= 4.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09062 Eigenvalues --- 0.09067 0.09075 0.09104 0.09108 0.09108 Eigenvalues --- 0.09109 0.09110 0.09111 0.09112 0.09115 Eigenvalues --- 0.11853 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16024 0.16652 0.16670 0.29404 Eigenvalues --- 0.36591 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37263 0.87536 0.87536 0.87538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.59493628D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10984 -0.10984 Iteration 1 RMS(Cart)= 0.00106889 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00001 -0.00035 0.00027 -0.00008 2.06604 R2 2.06623 -0.00004 -0.00034 0.00012 -0.00022 2.06601 R3 2.06615 -0.00002 -0.00035 0.00017 -0.00017 2.06597 R4 3.42841 0.00085 0.00079 0.00262 0.00340 3.43181 R5 2.06625 -0.00008 -0.00033 0.00000 -0.00033 2.06592 R6 2.06608 0.00004 -0.00036 0.00036 0.00001 2.06608 R7 2.06612 -0.00003 -0.00035 0.00016 -0.00019 2.06593 R8 3.42839 0.00076 0.00078 0.00251 0.00329 3.43168 R9 2.06607 0.00000 -0.00036 0.00026 -0.00009 2.06597 R10 2.06627 -0.00007 -0.00033 0.00004 -0.00029 2.06598 R11 2.06629 -0.00008 -0.00033 -0.00001 -0.00034 2.06595 R12 3.42840 0.00084 0.00079 0.00260 0.00339 3.43178 R13 2.06630 -0.00008 -0.00033 -0.00001 -0.00034 2.06596 R14 2.06618 -0.00003 -0.00034 0.00015 -0.00020 2.06599 R15 2.06627 -0.00003 -0.00033 0.00014 -0.00019 2.06609 R16 3.42839 0.00079 0.00079 0.00254 0.00333 3.43172 A1 1.90213 0.00001 0.00104 -0.00044 0.00060 1.90272 A2 1.90169 0.00003 0.00102 -0.00021 0.00081 1.90250 A3 1.91957 0.00003 -0.00099 0.00064 -0.00036 1.91921 A4 1.90141 0.00007 0.00097 0.00008 0.00105 1.90245 A5 1.91969 -0.00007 -0.00095 -0.00011 -0.00106 1.91862 A6 1.91907 -0.00006 -0.00100 0.00003 -0.00098 1.91809 A7 1.90155 0.00006 0.00101 0.00008 0.00109 1.90263 A8 1.90210 0.00002 0.00103 -0.00046 0.00057 1.90267 A9 1.91982 -0.00009 -0.00096 -0.00026 -0.00122 1.91860 A10 1.90174 0.00001 0.00101 -0.00027 0.00073 1.90247 A11 1.91881 0.00003 -0.00101 0.00071 -0.00030 1.91851 A12 1.91954 -0.00003 -0.00100 0.00019 -0.00082 1.91872 A13 1.90163 0.00003 0.00099 -0.00010 0.00088 1.90251 A14 1.90193 0.00001 0.00103 -0.00040 0.00062 1.90255 A15 1.91914 0.00002 -0.00103 0.00056 -0.00047 1.91867 A16 1.90173 0.00005 0.00100 -0.00006 0.00093 1.90266 A17 1.91946 -0.00005 -0.00099 0.00008 -0.00091 1.91855 A18 1.91966 -0.00006 -0.00092 -0.00009 -0.00102 1.91865 A19 1.90207 0.00002 0.00105 -0.00036 0.00068 1.90275 A20 1.90171 0.00003 0.00100 -0.00024 0.00075 1.90247 A21 1.91947 -0.00004 -0.00097 0.00007 -0.00091 1.91856 A22 1.90132 0.00007 0.00094 0.00018 0.00112 1.90243 A23 1.91964 -0.00002 -0.00096 0.00029 -0.00068 1.91896 A24 1.91935 -0.00006 -0.00098 0.00005 -0.00093 1.91843 A25 1.91134 -0.00003 0.00004 -0.00031 -0.00027 1.91107 A26 1.91079 -0.00003 0.00002 -0.00025 -0.00023 1.91056 A27 1.90994 0.00003 -0.00006 0.00017 0.00011 1.91005 A28 1.91029 0.00005 0.00000 0.00038 0.00038 1.91067 A29 1.91099 -0.00002 0.00006 -0.00017 -0.00010 1.91089 A30 1.91044 0.00001 -0.00006 0.00017 0.00011 1.91056 D1 -1.04921 0.00000 -0.00002 0.00006 0.00004 -1.04918 D2 1.04529 0.00002 0.00002 0.00018 0.00019 1.04549 D3 3.13913 0.00002 -0.00008 0.00034 0.00026 3.13939 D4 1.04589 -0.00002 0.00003 -0.00016 -0.00012 1.04577 D5 3.14040 0.00000 0.00007 -0.00003 0.00003 3.14043 D6 -1.04895 0.00001 -0.00003 0.00013 0.00010 -1.04885 D7 3.13979 -0.00002 -0.00001 -0.00011 -0.00012 3.13968 D8 -1.04889 0.00001 0.00003 0.00001 0.00004 -1.04885 D9 1.04495 0.00001 -0.00007 0.00018 0.00011 1.04506 D10 1.04741 -0.00004 0.00004 -0.00042 -0.00038 1.04703 D11 -1.04740 -0.00001 0.00000 -0.00016 -0.00016 -1.04756 D12 -3.14157 -0.00003 0.00003 -0.00050 -0.00047 3.14114 D13 3.14141 -0.00001 0.00004 -0.00003 0.00001 3.14141 D14 1.04659 0.00002 -0.00001 0.00023 0.00022 1.04682 D15 -1.04758 0.00000 0.00002 -0.00011 -0.00009 -1.04767 D16 -1.04773 0.00001 0.00001 0.00020 0.00021 -1.04752 D17 3.14065 0.00004 -0.00004 0.00046 0.00042 3.14107 D18 1.04648 0.00002 0.00000 0.00012 0.00011 1.04659 D19 1.04678 0.00000 -0.00003 -0.00010 -0.00013 1.04665 D20 -3.14126 -0.00003 0.00003 -0.00040 -0.00037 3.14156 D21 -1.04675 -0.00002 0.00008 -0.00026 -0.00019 -1.04694 D22 3.14086 0.00002 -0.00008 0.00018 0.00010 3.14096 D23 -1.04718 -0.00001 -0.00003 -0.00012 -0.00014 -1.04732 D24 1.04733 0.00000 0.00002 0.00002 0.00004 1.04737 D25 -1.04780 0.00001 -0.00006 0.00010 0.00004 -1.04776 D26 1.04735 -0.00001 0.00000 -0.00020 -0.00020 1.04715 D27 -3.14133 -0.00001 0.00004 -0.00007 -0.00003 -3.14135 D28 1.04699 0.00001 -0.00001 0.00017 0.00016 1.04716 D29 -1.04806 0.00004 -0.00005 0.00054 0.00049 -1.04757 D30 3.14105 -0.00001 -0.00006 0.00008 0.00002 3.14106 D31 -3.14126 -0.00001 0.00006 -0.00005 0.00001 -3.14125 D32 1.04687 0.00002 0.00001 0.00033 0.00034 1.04721 D33 -1.04721 -0.00003 0.00001 -0.00014 -0.00013 -1.04734 D34 -1.04732 0.00003 -0.00001 0.00039 0.00038 -1.04694 D35 3.14080 0.00006 -0.00006 0.00077 0.00071 3.14152 D36 1.04673 0.00001 -0.00006 0.00030 0.00024 1.04696 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.003702 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-6.015381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410269 0.928977 -1.482784 2 1 0 0.048717 1.960720 -1.492242 3 1 0 1.503517 0.934501 -1.489700 4 1 0 0.051188 0.417656 -2.379915 5 6 0 0.410097 0.929416 1.483189 6 1 0 0.050043 1.961635 1.490602 7 1 0 0.049364 0.419901 2.380754 8 1 0 1.503301 0.933438 1.491204 9 6 0 -2.011076 0.073307 0.000135 10 1 0 -2.383634 -0.440505 -0.890050 11 1 0 -2.383710 -0.440823 0.890110 12 1 0 -2.383824 1.101051 0.000234 13 6 0 0.410278 -1.638677 -0.000239 14 1 0 1.503501 -1.647339 -0.000664 15 1 0 0.050181 -2.161914 0.889593 16 1 0 0.049769 -2.160894 -0.890566 17 15 0 -0.195054 0.073451 0.000339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093299 0.000000 3 H 1.093285 1.780330 0.000000 4 H 1.093267 1.780173 1.780132 0.000000 5 C 2.965973 3.169759 3.167595 3.913347 0.000000 6 H 3.168149 2.982844 3.471281 4.167106 1.093238 7 H 3.913609 4.168240 4.166508 4.760670 1.093324 8 H 3.168492 3.474489 2.980904 4.166561 1.093240 9 C 2.965490 3.167375 3.913263 3.167988 2.965543 10 H 3.167444 3.470568 4.166553 2.980688 3.913295 11 H 3.913220 4.166498 4.760835 4.166387 3.167752 12 H 3.167950 2.980566 4.166421 3.472956 3.167745 13 C 2.964926 3.913114 3.167793 3.165488 2.965748 14 H 3.166897 4.166448 2.980457 3.469042 3.168126 15 H 3.912983 4.761223 4.166654 4.164597 3.168314 16 H 3.166699 4.165299 3.471860 2.977764 3.913383 17 P 1.816038 2.418472 2.418009 2.417586 1.815965 6 7 8 9 10 6 H 0.000000 7 H 1.780257 0.000000 8 H 1.780209 1.780155 0.000000 9 C 3.167884 3.167473 3.913305 0.000000 10 H 4.166601 4.166286 4.760919 1.093267 0.000000 11 H 3.472110 2.980388 4.166384 1.093271 1.780161 12 H 2.980858 3.471490 4.166632 1.093252 1.780168 13 C 3.913390 3.168143 3.167787 2.965442 3.167543 14 H 4.166666 3.472629 2.980953 3.913167 4.166207 15 H 4.167117 2.981498 3.471987 3.167984 3.471863 16 H 4.760799 4.166778 4.166590 3.167347 2.980133 17 P 2.417891 2.417880 2.417988 1.816022 2.418021 11 12 13 14 15 11 H 0.000000 12 H 1.780240 0.000000 13 C 3.167641 3.913198 0.000000 14 H 4.166482 4.760772 1.093257 0.000000 15 H 2.980936 4.166807 1.093274 1.780305 0.000000 16 H 3.471495 4.166076 1.093325 1.780169 1.780160 17 P 2.417930 2.417990 1.815987 2.417893 2.418215 16 17 16 H 0.000000 17 P 2.417839 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 6 0 1.110756 -0.270093 1.411016 2 1 0 0.627496 0.058811 2.334912 3 1 0 1.354733 -1.332473 1.495252 4 1 0 2.034698 0.297321 1.270998 5 6 0 -1.529181 -0.949549 0.242229 6 1 0 -2.027318 -0.625979 1.160015 7 1 0 -2.203610 -0.791800 -0.603714 8 1 0 -1.297903 -2.015270 0.319199 9 6 0 -0.398730 1.767108 -0.126967 10 1 0 0.517065 2.346107 -0.272947 11 1 0 -1.067172 1.938289 -0.974978 12 1 0 -0.891357 2.104815 0.788714 13 6 0 0.817355 -0.547380 -1.526298 14 1 0 1.061219 -1.610877 -1.457622 15 1 0 0.155432 -0.388144 -2.381722 16 1 0 1.739281 0.020131 -1.679083 17 15 0 -0.000251 -0.000096 0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3109999 3.3101537 3.3096194 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 262.7234661574 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= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981946 0.171828 0.008230 0.078678 Ang= 21.81 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) = -500.827048785 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 6 0.000053102 0.000064780 -0.000100503 2 1 0.000008030 0.000003376 0.000029833 3 1 0.000014191 0.000017384 -0.000017657 4 1 -0.000037378 -0.000003736 -0.000024735 5 6 0.000023914 0.000044395 0.000224432 6 1 -0.000015226 0.000015151 -0.000007095 7 1 -0.000009933 0.000007660 -0.000058198 8 1 0.000027793 -0.000010991 -0.000045191 9 6 -0.000137634 -0.000030072 -0.000009842 10 1 0.000024392 0.000003891 -0.000027549 11 1 -0.000028639 -0.000008689 0.000016062 12 1 -0.000009750 0.000034602 0.000018567 13 6 0.000049693 -0.000233811 -0.000058549 14 1 0.000025821 -0.000031747 -0.000003158 15 1 0.000008523 -0.000017061 0.000022862 16 1 -0.000020827 0.000074860 0.000037344 17 15 0.000023929 0.000070007 0.000003377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233811 RMS 0.000059571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216944 RMS 0.000043722 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -5.35D-05 DEPred=-6.02D-06 R= 8.90D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 1.4270D+00 2.4243D-02 Trust test= 8.90D+00 RLast= 8.08D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05511 0.05530 0.05530 0.05547 0.08801 Eigenvalues --- 0.09070 0.09080 0.09102 0.09113 0.09115 Eigenvalues --- 0.09115 0.09116 0.09116 0.09117 0.09198 Eigenvalues --- 0.10513 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16440 0.16652 0.16678 0.26351 Eigenvalues --- 0.36779 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37747 0.87520 0.87536 0.87631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.89539131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19445 -0.18292 -0.01153 Iteration 1 RMS(Cart)= 0.00046351 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00000 -0.00005 0.00001 -0.00004 2.06599 R2 2.06601 0.00001 -0.00008 0.00009 0.00001 2.06602 R3 2.06597 0.00004 -0.00007 0.00015 0.00008 2.06606 R4 3.43181 0.00014 0.00074 0.00017 0.00092 3.43273 R5 2.06592 0.00003 -0.00010 0.00014 0.00004 2.06596 R6 2.06608 -0.00005 -0.00004 -0.00015 -0.00019 2.06589 R7 2.06593 0.00002 -0.00007 0.00012 0.00004 2.06597 R8 3.43168 0.00013 0.00072 0.00017 0.00089 3.43256 R9 2.06597 0.00001 -0.00006 0.00007 0.00002 2.06599 R10 2.06598 0.00003 -0.00009 0.00013 0.00004 2.06602 R11 2.06595 0.00003 -0.00010 0.00016 0.00006 2.06601 R12 3.43178 0.00015 0.00074 0.00019 0.00093 3.43271 R13 2.06596 0.00003 -0.00010 0.00015 0.00005 2.06600 R14 2.06599 0.00003 -0.00007 0.00013 0.00005 2.06604 R15 2.06609 -0.00007 -0.00007 -0.00017 -0.00025 2.06584 R16 3.43172 0.00022 0.00073 0.00028 0.00101 3.43273 A1 1.90272 -0.00001 0.00023 -0.00014 0.00009 1.90281 A2 1.90250 0.00001 0.00026 -0.00003 0.00024 1.90273 A3 1.91921 -0.00003 -0.00017 -0.00026 -0.00044 1.91877 A4 1.90245 0.00000 0.00031 -0.00005 0.00026 1.90271 A5 1.91862 0.00004 -0.00031 0.00046 0.00015 1.91878 A6 1.91809 -0.00001 -0.00030 0.00001 -0.00028 1.91781 A7 1.90263 0.00002 0.00032 0.00000 0.00031 1.90295 A8 1.90267 0.00003 0.00022 0.00012 0.00034 1.90300 A9 1.91860 -0.00001 -0.00034 0.00002 -0.00032 1.91828 A10 1.90247 0.00005 0.00025 0.00033 0.00058 1.90305 A11 1.91851 -0.00003 -0.00016 -0.00017 -0.00034 1.91817 A12 1.91872 -0.00005 -0.00026 -0.00028 -0.00054 1.91818 A13 1.90251 0.00001 0.00028 0.00000 0.00027 1.90279 A14 1.90255 0.00002 0.00023 0.00004 0.00027 1.90282 A15 1.91867 -0.00005 -0.00020 -0.00038 -0.00058 1.91810 A16 1.90266 -0.00002 0.00029 -0.00018 0.00010 1.90276 A17 1.91855 0.00004 -0.00028 0.00042 0.00014 1.91869 A18 1.91865 0.00000 -0.00029 0.00010 -0.00019 1.91846 A19 1.90275 -0.00003 0.00024 -0.00023 0.00002 1.90277 A20 1.90247 0.00002 0.00025 0.00008 0.00033 1.90280 A21 1.91856 0.00006 -0.00028 0.00054 0.00026 1.91882 A22 1.90243 0.00003 0.00032 0.00003 0.00035 1.90278 A23 1.91896 0.00002 -0.00023 0.00017 -0.00006 1.91890 A24 1.91843 -0.00009 -0.00028 -0.00059 -0.00088 1.91755 A25 1.91107 0.00000 -0.00005 0.00006 0.00002 1.91108 A26 1.91056 -0.00002 -0.00004 -0.00021 -0.00026 1.91031 A27 1.91005 0.00002 0.00001 0.00013 0.00015 1.91020 A28 1.91067 0.00001 0.00007 0.00003 0.00010 1.91077 A29 1.91089 0.00001 -0.00001 0.00018 0.00017 1.91106 A30 1.91056 -0.00002 0.00002 -0.00020 -0.00018 1.91038 D1 -1.04918 0.00001 0.00000 0.00025 0.00025 -1.04892 D2 1.04549 0.00001 0.00004 0.00019 0.00023 1.04572 D3 3.13939 -0.00001 0.00004 -0.00010 -0.00006 3.13933 D4 1.04577 0.00001 -0.00002 0.00020 0.00018 1.04595 D5 3.14043 0.00001 0.00001 0.00015 0.00016 3.14059 D6 -1.04885 -0.00002 0.00002 -0.00014 -0.00013 -1.04898 D7 3.13968 0.00003 -0.00002 0.00044 0.00041 3.14009 D8 -1.04885 0.00003 0.00001 0.00038 0.00039 -1.04845 D9 1.04506 0.00000 0.00001 0.00009 0.00011 1.04516 D10 1.04703 -0.00002 -0.00007 -0.00013 -0.00019 1.04684 D11 -1.04756 0.00000 -0.00003 0.00008 0.00005 -1.04751 D12 3.14114 0.00001 -0.00009 0.00019 0.00010 3.14124 D13 3.14141 -0.00002 0.00001 -0.00023 -0.00022 3.14119 D14 1.04682 0.00000 0.00004 -0.00003 0.00002 1.04683 D15 -1.04767 0.00001 -0.00001 0.00008 0.00007 -1.04760 D16 -1.04752 -0.00001 0.00004 -0.00011 -0.00007 -1.04759 D17 3.14107 0.00001 0.00008 0.00010 0.00017 3.14124 D18 1.04659 0.00002 0.00002 0.00020 0.00022 1.04681 D19 1.04665 -0.00001 -0.00003 -0.00017 -0.00020 1.04645 D20 3.14156 -0.00002 -0.00007 -0.00020 -0.00027 3.14129 D21 -1.04694 -0.00001 -0.00003 -0.00008 -0.00011 -1.04705 D22 3.14096 0.00000 0.00001 -0.00015 -0.00014 3.14082 D23 -1.04732 -0.00001 -0.00003 -0.00018 -0.00021 -1.04754 D24 1.04737 0.00000 0.00001 -0.00006 -0.00005 1.04732 D25 -1.04776 0.00000 0.00000 -0.00005 -0.00005 -1.04781 D26 1.04715 -0.00001 -0.00004 -0.00008 -0.00012 1.04702 D27 -3.14135 0.00000 0.00000 0.00004 0.00004 -3.14131 D28 1.04716 0.00000 0.00003 -0.00002 0.00001 1.04717 D29 -1.04757 -0.00001 0.00009 -0.00029 -0.00020 -1.04777 D30 3.14106 -0.00002 0.00000 -0.00032 -0.00033 3.14074 D31 -3.14125 0.00002 0.00001 0.00015 0.00015 -3.14109 D32 1.04721 0.00000 0.00007 -0.00012 -0.00006 1.04715 D33 -1.04734 -0.00001 -0.00003 -0.00015 -0.00018 -1.04752 D34 -1.04694 0.00000 0.00007 -0.00008 -0.00001 -1.04695 D35 3.14152 -0.00001 0.00013 -0.00035 -0.00022 3.14130 D36 1.04696 -0.00002 0.00004 -0.00038 -0.00034 1.04662 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-5.189402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410368 0.929257 -1.483063 2 1 0 0.048601 1.960906 -1.491996 3 1 0 1.503619 0.934924 -1.490283 4 1 0 0.050827 0.417845 -2.380012 5 6 0 0.410356 0.929792 1.483706 6 1 0 0.050086 1.961959 1.490702 7 1 0 0.049439 0.420162 2.381009 8 1 0 1.503586 0.933676 1.491186 9 6 0 -2.011368 0.073198 0.000045 10 1 0 -2.383170 -0.440601 -0.890474 11 1 0 -2.384259 -0.441030 0.889883 12 1 0 -2.383989 1.101023 0.000099 13 6 0 0.410443 -1.639266 -0.000052 14 1 0 1.503686 -1.648346 -0.000644 15 1 0 0.050254 -2.162409 0.889832 16 1 0 0.049306 -2.160633 -0.890463 17 15 0 -0.194856 0.073442 0.000527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093276 0.000000 3 H 1.093289 1.780371 0.000000 4 H 1.093312 1.780340 1.780335 0.000000 5 C 2.966768 3.169994 3.168573 3.914035 0.000000 6 H 3.168525 2.982698 3.471862 4.167339 1.093257 7 H 3.914141 4.168220 4.167315 4.761022 1.093223 8 H 3.168801 3.474415 2.981469 4.166865 1.093262 9 C 2.966017 3.167507 3.913922 3.167981 2.966437 10 H 3.167259 3.470241 4.166409 2.979932 3.913885 11 H 3.913885 4.166707 4.761726 4.166476 3.168856 12 H 3.168234 2.980476 4.166812 3.472750 3.168402 13 C 2.965912 3.913829 3.168955 3.166266 2.966748 14 H 3.168114 4.167505 2.981997 3.470063 3.169457 15 H 3.913913 4.761810 4.167815 4.165284 3.169238 16 H 3.166854 4.165204 3.472360 2.977803 3.913791 17 P 1.816523 2.418556 2.418570 2.417838 1.816435 6 7 8 9 10 6 H 0.000000 7 H 1.780389 0.000000 8 H 1.780457 1.780456 0.000000 9 C 3.168449 3.168012 3.913927 0.000000 10 H 4.166896 4.166666 4.761073 1.093275 0.000000 11 H 3.472948 2.981274 4.167339 1.093293 1.780358 12 H 2.981246 3.471869 4.167083 1.093284 1.780372 13 C 3.914207 3.168756 3.168404 2.966092 3.167637 14 H 4.167897 3.473590 2.982012 3.913990 4.166305 15 H 4.167908 2.982161 3.472685 3.168588 3.472127 16 H 4.760852 4.166897 4.166765 3.166920 2.979170 17 P 2.418080 2.417972 2.418010 1.816512 2.418024 11 12 13 14 15 11 H 0.000000 12 H 1.780349 0.000000 13 C 3.168298 3.913826 0.000000 14 H 4.167345 4.761622 1.093281 0.000000 15 H 2.981610 4.167392 1.093301 1.780357 0.000000 16 H 3.471153 4.165624 1.093196 1.780291 1.780296 17 P 2.418495 2.418311 1.816523 2.418595 2.418672 16 17 16 H 0.000000 17 P 2.417555 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 6 0 0.864609 -0.090726 1.594839 2 1 0 0.388460 0.579191 2.315774 3 1 0 0.828899 -1.113002 1.980790 4 1 0 1.909249 0.206139 1.468635 5 6 0 -1.733298 -0.497637 0.221151 6 1 0 -2.223697 0.168856 0.935648 7 1 0 -2.260482 -0.445117 -0.735121 8 1 0 -1.781019 -1.522480 0.598831 9 6 0 0.065475 1.703079 -0.627975 10 1 0 1.106076 2.009796 -0.763344 11 1 0 -0.452528 1.766383 -1.588680 12 1 0 -0.416311 2.380719 0.081925 13 6 0 0.803442 -1.114616 -1.188062 14 1 0 0.769034 -2.142504 -0.817218 15 1 0 0.289238 -1.066076 -2.151673 16 1 0 1.847211 -0.820331 -1.325971 17 15 0 -0.000367 -0.000145 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095146 3.3085215 3.3083678 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 262.6736512922 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981646 0.135321 0.066422 0.116824 Ang= 21.99 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) = -500.826997110 A.U. after 6 cycles NFock= 6 Conv=0.72D-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 6 -0.000032924 -0.000050495 0.000050073 2 1 -0.000007386 0.000016956 0.000006438 3 1 -0.000005207 -0.000007493 -0.000030712 4 1 0.000079067 0.000049841 -0.000046361 5 6 -0.000062878 -0.000051366 -0.000227372 6 1 0.000026714 0.000021760 0.000029421 7 1 0.000034369 0.000015706 0.000085269 8 1 -0.000003138 0.000020055 0.000091775 9 6 0.000139100 0.000027328 -0.000034647 10 1 -0.000019705 0.000001357 0.000022020 11 1 -0.000075757 -0.000014100 -0.000029390 12 1 -0.000013506 -0.000001228 -0.000008252 13 6 -0.000026681 0.000113624 0.000035663 14 1 -0.000001233 -0.000016770 0.000004586 15 1 -0.000014156 0.000031735 -0.000016978 16 1 0.000023441 -0.000101174 -0.000040993 17 15 -0.000040121 -0.000055735 0.000109458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227372 RMS 0.000057971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132227 RMS 0.000038470 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= 5.17D-05 DEPred=-5.19D-07 R=-9.96D+01 Trust test=-9.96D+01 RLast= 2.86D-03 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.05430 0.05530 0.05532 0.05554 0.08185 Eigenvalues --- 0.09073 0.09096 0.09103 0.09115 0.09116 Eigenvalues --- 0.09117 0.09118 0.09119 0.09145 0.09318 Eigenvalues --- 0.11982 0.15245 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16097 0.16575 0.16671 0.21874 0.26458 Eigenvalues --- 0.36774 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37438 0.40105 0.87415 0.87558 0.88030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.29998480D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59715 0.53284 -0.14592 0.01594 Iteration 1 RMS(Cart)= 0.00027422 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00002 0.00006 -0.00002 0.00004 2.06603 R2 2.06602 -0.00001 0.00002 -0.00003 -0.00001 2.06601 R3 2.06606 -0.00001 -0.00001 0.00002 0.00001 2.06607 R4 3.43273 0.00003 -0.00004 0.00009 0.00005 3.43278 R5 2.06596 0.00001 -0.00001 0.00004 0.00003 2.06599 R6 2.06589 0.00005 0.00013 -0.00008 0.00005 2.06595 R7 2.06597 0.00000 0.00001 0.00002 0.00002 2.06599 R8 3.43256 -0.00002 -0.00004 0.00006 0.00002 3.43258 R9 2.06599 -0.00002 0.00003 -0.00005 -0.00002 2.06597 R10 2.06602 0.00002 -0.00001 0.00005 0.00004 2.06607 R11 2.06601 0.00000 -0.00002 0.00004 0.00002 2.06603 R12 3.43271 -0.00003 -0.00005 0.00006 0.00001 3.43272 R13 2.06600 0.00000 -0.00001 0.00003 0.00002 2.06602 R14 2.06604 -0.00003 0.00000 -0.00003 -0.00003 2.06601 R15 2.06584 0.00008 0.00012 -0.00003 0.00009 2.06593 R16 3.43273 -0.00003 -0.00009 0.00011 0.00002 3.43275 A1 1.90281 0.00000 -0.00011 0.00006 -0.00005 1.90276 A2 1.90273 -0.00004 -0.00014 0.00001 -0.00012 1.90261 A3 1.91877 -0.00004 0.00027 -0.00045 -0.00018 1.91859 A4 1.90271 -0.00008 -0.00011 -0.00018 -0.00028 1.90242 A5 1.91878 0.00003 -0.00006 0.00021 0.00015 1.91892 A6 1.91781 0.00013 0.00013 0.00035 0.00048 1.91829 A7 1.90295 -0.00005 -0.00013 -0.00002 -0.00015 1.90280 A8 1.90300 -0.00006 -0.00021 -0.00001 -0.00022 1.90278 A9 1.91828 0.00003 0.00011 0.00001 0.00012 1.91840 A10 1.90305 -0.00010 -0.00028 -0.00004 -0.00033 1.90272 A11 1.91817 0.00009 0.00024 0.00006 0.00031 1.91847 A12 1.91818 0.00009 0.00026 0.00000 0.00026 1.91844 A13 1.90279 -0.00006 -0.00014 -0.00010 -0.00024 1.90255 A14 1.90282 -0.00002 -0.00018 0.00011 -0.00007 1.90275 A15 1.91810 0.00003 0.00032 -0.00029 0.00003 1.91813 A16 1.90276 -0.00004 -0.00006 -0.00008 -0.00014 1.90262 A17 1.91869 0.00009 -0.00003 0.00041 0.00038 1.91907 A18 1.91846 0.00000 0.00008 -0.00005 0.00003 1.91849 A19 1.90277 0.00001 -0.00007 0.00003 -0.00004 1.90273 A20 1.90280 -0.00006 -0.00018 0.00002 -0.00016 1.90264 A21 1.91882 0.00001 -0.00008 0.00018 0.00010 1.91892 A22 1.90278 -0.00003 -0.00013 0.00005 -0.00008 1.90270 A23 1.91890 -0.00006 0.00008 -0.00027 -0.00019 1.91871 A24 1.91755 0.00012 0.00037 -0.00001 0.00037 1.91791 A25 1.91108 -0.00003 -0.00005 -0.00011 -0.00015 1.91093 A26 1.91031 -0.00002 0.00007 -0.00019 -0.00012 1.91018 A27 1.91020 0.00003 -0.00004 0.00017 0.00013 1.91033 A28 1.91077 0.00003 0.00001 0.00010 0.00011 1.91088 A29 1.91106 -0.00001 -0.00009 0.00010 0.00001 1.91108 A30 1.91038 0.00000 0.00010 -0.00007 0.00002 1.91040 D1 -1.04892 0.00000 -0.00009 0.00016 0.00007 -1.04886 D2 1.04572 0.00000 -0.00007 0.00010 0.00003 1.04575 D3 3.13933 0.00001 0.00007 0.00000 0.00006 3.13940 D4 1.04595 -0.00001 -0.00009 0.00008 -0.00002 1.04593 D5 3.14059 -0.00001 -0.00007 0.00002 -0.00005 3.14054 D6 -1.04898 0.00000 0.00007 -0.00009 -0.00002 -1.04900 D7 3.14009 -0.00001 -0.00018 0.00021 0.00003 3.14012 D8 -1.04845 -0.00001 -0.00016 0.00015 -0.00001 -1.04846 D9 1.04516 0.00000 -0.00002 0.00004 0.00002 1.04519 D10 1.04684 -0.00002 0.00002 -0.00017 -0.00015 1.04669 D11 -1.04751 0.00000 -0.00004 0.00007 0.00003 -1.04748 D12 3.14124 -0.00001 -0.00010 0.00003 -0.00007 3.14117 D13 3.14119 -0.00001 0.00009 -0.00015 -0.00006 3.14112 D14 1.04683 0.00002 0.00002 0.00009 0.00011 1.04695 D15 -1.04760 0.00001 -0.00004 0.00006 0.00001 -1.04758 D16 -1.04759 -0.00002 0.00005 -0.00017 -0.00011 -1.04770 D17 3.14124 0.00001 -0.00001 0.00007 0.00006 3.14131 D18 1.04681 -0.00001 -0.00008 0.00004 -0.00004 1.04678 D19 1.04645 0.00002 0.00007 -0.00001 0.00005 1.04651 D20 3.14129 -0.00002 0.00006 -0.00020 -0.00014 3.14114 D21 -1.04705 -0.00001 0.00001 -0.00006 -0.00005 -1.04710 D22 3.14082 0.00001 0.00008 -0.00006 0.00002 3.14084 D23 -1.04754 -0.00002 0.00007 -0.00025 -0.00018 -1.04771 D24 1.04732 -0.00001 0.00002 -0.00010 -0.00008 1.04723 D25 -1.04781 0.00002 0.00003 0.00007 0.00010 -1.04770 D26 1.04702 -0.00001 0.00002 -0.00012 -0.00010 1.04693 D27 -3.14131 0.00000 -0.00003 0.00003 0.00000 -3.14131 D28 1.04717 0.00001 0.00002 0.00003 0.00005 1.04722 D29 -1.04777 0.00003 0.00015 0.00000 0.00015 -1.04762 D30 3.14074 0.00000 0.00014 -0.00014 0.00000 3.14074 D31 -3.14109 -0.00001 -0.00007 0.00002 -0.00005 -3.14114 D32 1.04715 0.00001 0.00007 -0.00002 0.00005 1.04720 D33 -1.04752 -0.00002 0.00005 -0.00016 -0.00010 -1.04763 D34 -1.04695 -0.00001 0.00005 -0.00010 -0.00004 -1.04699 D35 3.14130 0.00002 0.00019 -0.00013 0.00006 3.14135 D36 1.04662 -0.00001 0.00018 -0.00027 -0.00010 1.04653 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.217059D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8165 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0932 -DE/DX = 0.0001 ! ! R16 R(13,17) 1.8165 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0229 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0185 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9375 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0171 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 109.9379 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.8824 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 109.0308 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 109.0341 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 109.9091 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0365 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 109.9028 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 109.9036 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 109.0216 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 109.0235 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.8988 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0201 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9328 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 109.9196 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0205 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0223 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 109.9401 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0212 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9448 -DE/DX = -0.0001 ! ! A24 A(16,13,17) 109.8674 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4969 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4524 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4462 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4793 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4958 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4565 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0989 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9153 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.8705 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9285 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9426 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.1021 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.914 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0718 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.8834 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9795 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0182 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9798 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9768 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9791 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0229 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0223 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.98 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9779 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9574 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9824 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9915 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9557 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0193 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0068 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0349 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9901 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9838 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9983 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.033 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.951 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9713 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9974 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0186 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9857 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.983 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410368 0.929257 -1.483063 2 1 0 0.048601 1.960906 -1.491996 3 1 0 1.503619 0.934924 -1.490283 4 1 0 0.050827 0.417845 -2.380012 5 6 0 0.410356 0.929792 1.483706 6 1 0 0.050086 1.961959 1.490702 7 1 0 0.049439 0.420162 2.381009 8 1 0 1.503586 0.933676 1.491186 9 6 0 -2.011368 0.073198 0.000045 10 1 0 -2.383170 -0.440601 -0.890474 11 1 0 -2.384259 -0.441030 0.889883 12 1 0 -2.383989 1.101023 0.000099 13 6 0 0.410443 -1.639266 -0.000052 14 1 0 1.503686 -1.648346 -0.000644 15 1 0 0.050254 -2.162409 0.889832 16 1 0 0.049306 -2.160633 -0.890463 17 15 0 -0.194856 0.073442 0.000527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093276 0.000000 3 H 1.093289 1.780371 0.000000 4 H 1.093312 1.780340 1.780335 0.000000 5 C 2.966768 3.169994 3.168573 3.914035 0.000000 6 H 3.168525 2.982698 3.471862 4.167339 1.093257 7 H 3.914141 4.168220 4.167315 4.761022 1.093223 8 H 3.168801 3.474415 2.981469 4.166865 1.093262 9 C 2.966017 3.167507 3.913922 3.167981 2.966437 10 H 3.167259 3.470241 4.166409 2.979932 3.913885 11 H 3.913885 4.166707 4.761726 4.166476 3.168856 12 H 3.168234 2.980476 4.166812 3.472750 3.168402 13 C 2.965912 3.913829 3.168955 3.166266 2.966748 14 H 3.168114 4.167505 2.981997 3.470063 3.169457 15 H 3.913913 4.761810 4.167815 4.165284 3.169238 16 H 3.166854 4.165204 3.472360 2.977803 3.913791 17 P 1.816523 2.418556 2.418570 2.417838 1.816435 6 7 8 9 10 6 H 0.000000 7 H 1.780389 0.000000 8 H 1.780457 1.780456 0.000000 9 C 3.168449 3.168012 3.913927 0.000000 10 H 4.166896 4.166666 4.761073 1.093275 0.000000 11 H 3.472948 2.981274 4.167339 1.093293 1.780358 12 H 2.981246 3.471869 4.167083 1.093284 1.780372 13 C 3.914207 3.168756 3.168404 2.966092 3.167637 14 H 4.167897 3.473590 2.982012 3.913990 4.166305 15 H 4.167908 2.982161 3.472685 3.168588 3.472127 16 H 4.760852 4.166897 4.166765 3.166920 2.979170 17 P 2.418080 2.417972 2.418010 1.816512 2.418024 11 12 13 14 15 11 H 0.000000 12 H 1.780349 0.000000 13 C 3.168298 3.913826 0.000000 14 H 4.167345 4.761622 1.093281 0.000000 15 H 2.981610 4.167392 1.093301 1.780357 0.000000 16 H 3.471153 4.165624 1.093196 1.780291 1.780296 17 P 2.418495 2.418311 1.816523 2.418595 2.418672 16 17 16 H 0.000000 17 P 2.417555 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 6 0 0.864609 -0.090726 1.594839 2 1 0 0.388460 0.579191 2.315774 3 1 0 0.828899 -1.113002 1.980790 4 1 0 1.909249 0.206139 1.468635 5 6 0 -1.733298 -0.497637 0.221151 6 1 0 -2.223697 0.168856 0.935648 7 1 0 -2.260482 -0.445117 -0.735121 8 1 0 -1.781019 -1.522480 0.598831 9 6 0 0.065475 1.703079 -0.627975 10 1 0 1.106076 2.009796 -0.763344 11 1 0 -0.452528 1.766383 -1.588680 12 1 0 -0.416311 2.380719 0.081925 13 6 0 0.803442 -1.114616 -1.188062 14 1 0 0.769034 -2.142504 -0.817218 15 1 0 0.289238 -1.066076 -2.151673 16 1 0 1.847211 -0.820331 -1.325971 17 15 0 -0.000367 -0.000145 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095146 3.3085215 3.3083678 ********************************************************************** 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 -- -77.34283 -10.37613 -10.37613 -10.37612 -10.37612 Alpha occ. eigenvalues -- -6.80825 -4.96979 -4.96979 -4.96979 -0.99273 Alpha occ. eigenvalues -- -0.89089 -0.89084 -0.89083 -0.73297 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60230 -0.60229 -0.57881 Alpha occ. eigenvalues -- -0.57880 -0.57877 -0.53926 -0.53925 -0.53924 Alpha virt. eigenvalues -- -0.11007 -0.11006 -0.10996 -0.10156 -0.05106 Alpha virt. eigenvalues -- -0.04125 -0.04123 -0.03831 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00636 0.00636 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02559 0.19721 0.19722 0.19732 0.24757 Alpha virt. eigenvalues -- 0.24758 0.29681 0.43570 0.43571 0.43582 Alpha virt. eigenvalues -- 0.46722 0.46733 0.46737 0.47396 0.56964 Alpha virt. eigenvalues -- 0.56967 0.57670 0.57680 0.57704 0.68538 Alpha virt. eigenvalues -- 0.68550 0.68552 0.69736 0.69740 0.69744 Alpha virt. eigenvalues -- 0.71105 0.71606 0.71616 0.71617 0.74111 Alpha virt. eigenvalues -- 0.74112 0.81614 0.81618 0.81619 1.09546 Alpha virt. eigenvalues -- 1.09583 1.09587 1.22827 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23840 1.30726 1.30729 1.50556 1.50565 Alpha virt. eigenvalues -- 1.50627 1.75109 1.85222 1.85226 1.85227 Alpha virt. eigenvalues -- 1.85323 1.87417 1.87419 1.87993 1.87995 Alpha virt. eigenvalues -- 1.87996 1.93262 1.93266 1.93271 1.96534 Alpha virt. eigenvalues -- 1.96537 1.96546 2.14693 2.14696 2.14697 Alpha virt. eigenvalues -- 2.19112 2.19130 2.19132 2.19426 2.19430 Alpha virt. eigenvalues -- 2.41939 2.47469 2.47489 2.47491 2.61141 Alpha virt. eigenvalues -- 2.61143 2.65368 2.65373 2.65377 2.67386 Alpha virt. eigenvalues -- 2.67387 2.67396 2.95836 3.00661 3.00667 Alpha virt. eigenvalues -- 3.00673 3.22457 3.22458 3.22461 3.24331 Alpha virt. eigenvalues -- 3.24333 3.25151 3.25153 3.25158 3.34971 Alpha virt. eigenvalues -- 4.26252 4.27339 4.27346 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135820 0.377524 0.377539 0.377486 -0.032237 -0.001793 2 H 0.377524 0.484015 -0.016349 -0.016358 -0.001787 0.000782 3 H 0.377539 -0.016349 0.483997 -0.016355 -0.001793 -0.000138 4 H 0.377486 -0.016358 -0.016355 0.484110 0.001668 0.000006 5 C -0.032237 -0.001787 -0.001793 0.001668 5.135567 0.377532 6 H -0.001793 0.000782 -0.000138 0.000006 0.377532 0.484027 7 H 0.001668 0.000005 0.000006 -0.000029 0.377537 -0.016353 8 H -0.001793 -0.000137 0.000785 0.000006 0.377533 -0.016345 9 C -0.032264 -0.001795 0.001668 -0.001798 -0.032256 -0.001795 10 H -0.001800 -0.000138 0.000006 0.000786 0.001668 0.000006 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001791 -0.000137 12 H -0.001794 0.000787 0.000006 -0.000137 -0.001794 0.000785 13 C -0.032273 0.001668 -0.001786 -0.001808 -0.032230 0.001668 14 H -0.001789 0.000006 0.000785 -0.000138 -0.001790 0.000005 15 H 0.001668 -0.000029 0.000005 0.000006 -0.001789 0.000006 16 H -0.001805 0.000006 -0.000137 0.000790 0.001669 -0.000029 17 P 0.345254 -0.021447 -0.021449 -0.021432 0.345204 -0.021448 7 8 9 10 11 12 1 C 0.001668 -0.001793 -0.032264 -0.001800 0.001668 -0.001794 2 H 0.000005 -0.000137 -0.001795 -0.000138 0.000006 0.000787 3 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001798 0.000786 0.000006 -0.000137 5 C 0.377537 0.377533 -0.032256 0.001668 -0.001791 -0.001794 6 H -0.016353 -0.016345 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484034 -0.016345 -0.001794 0.000006 0.000785 -0.000137 8 H -0.016345 0.484037 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135703 0.377514 0.377526 0.377531 10 H 0.000006 -0.000029 0.377514 0.484110 -0.016359 -0.016356 11 H 0.000785 0.000006 0.377526 -0.016359 0.484049 -0.016354 12 H -0.000137 0.000006 0.377531 -0.016356 -0.016354 0.484059 13 C -0.001794 -0.001796 -0.032259 -0.001799 -0.001791 0.001668 14 H -0.000137 0.000784 0.001668 0.000006 0.000006 -0.000029 15 H 0.000783 -0.000137 -0.001790 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001805 0.000788 -0.000138 0.000006 17 P -0.021465 -0.021457 0.345234 -0.021440 -0.021451 -0.021455 13 14 15 16 17 1 C -0.032273 -0.001789 0.001668 -0.001805 0.345254 2 H 0.001668 0.000006 -0.000029 0.000006 -0.021447 3 H -0.001786 0.000785 0.000005 -0.000137 -0.021449 4 H -0.001808 -0.000138 0.000006 0.000790 -0.021432 5 C -0.032230 -0.001790 -0.001789 0.001669 0.345204 6 H 0.001668 0.000005 0.000006 -0.000029 -0.021448 7 H -0.001794 -0.000137 0.000783 0.000006 -0.021465 8 H -0.001796 0.000784 -0.000137 0.000006 -0.021457 9 C -0.032259 0.001668 -0.001790 -0.001805 0.345234 10 H -0.001799 0.000006 -0.000137 0.000788 -0.021440 11 H -0.001791 0.000006 0.000785 -0.000138 -0.021451 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021455 13 C 5.135685 0.377537 0.377541 0.377501 0.345250 14 H 0.377537 0.484026 -0.016352 -0.016359 -0.021444 15 H 0.377541 -0.016352 0.484030 -0.016360 -0.021452 16 H 0.377501 -0.016359 -0.016360 0.484141 -0.021442 17 P 0.345250 -0.021444 -0.021452 -0.021442 13.151030 Mulliken charges: 1 1 C -0.511078 2 H 0.193239 3 H 0.193240 4 H 0.193191 5 C -0.510910 6 H 0.193223 7 H 0.193224 8 H 0.193211 9 C -0.510955 10 H 0.193171 11 H 0.193214 12 H 0.193202 13 C -0.510982 14 H 0.193218 15 H 0.193218 16 H 0.193164 17 P 0.725411 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068592 5 C 0.068748 9 C 0.068631 13 C 0.068618 17 P 0.725411 Electronic spatial extent (au): = 603.1304 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2649 YY= -31.2663 ZZ= -31.2663 XY= -0.0008 XZ= 0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= -0.0005 ZZ= -0.0004 XY= -0.0008 XZ= 0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7363 YYY= 1.4669 ZZZ= 0.9183 XYY= 0.3257 XXY= -0.9752 XXZ= 0.4667 XZZ= 1.4022 YZZ= -0.4970 YYZ= -1.3827 XYZ= 0.4541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.3761 YYYY= -234.1763 ZZZZ= -237.5475 XXXY= 4.7711 XXXZ= -1.7987 YYYX= -1.4189 YYYZ= -3.6192 ZZZX= 5.2007 ZZZY= 2.6249 XXYY= -82.4269 XXZZ= -79.0230 YYZZ= -79.0411 XXYZ= 0.9958 YYXZ= -3.3914 ZZXY= -3.3660 N-N= 2.626736512922D+02 E-N=-1.693564415764D+03 KE= 4.978542279148D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\26- Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\PMe4 Optimisatio n\\1,1\C,0.4103683267,0.9292574995,-1.4830627175\H,0.0486008333,1.9609 055175,-1.4919961556\H,1.5036189334,0.9349236207,-1.4902828577\H,0.050 8272325,0.4178454704,-2.3800123232\C,0.4103559848,0.9297921279,1.48370 55703\H,0.0500856083,1.9619585894,1.4907015149\H,0.0494391688,0.420161 6559,2.3810088612\H,1.5035858871,0.9336761087,1.4911859943\C,-2.011368 2804,0.0731979562,0.0000447978\H,-2.3831703294,-0.4406006241,-0.890474 3878\H,-2.3842587318,-0.4410295349,0.8898831234\H,-2.3839890034,1.1010 2317,0.0000989929\C,0.4104426556,-1.6392657092,-0.0000516478\H,1.50368 57586,-1.6483459847,-0.0006442605\H,0.0502540943,-2.1624091989,0.88983 17289\H,0.0493056497,-2.1606331668,-0.8904631394\P,-0.1948560481,0.073 4420625,0.000526824\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.826997 1\RMSD=7.228e-09\RMSF=5.797e-05\Dipole=0.0001459,0.0000769,0.0000557\Q uadrupole=-0.0004072,-0.0003062,0.0007134,-0.0003082,-0.0006186,0.0003 262\PG=C01 [X(C4H12P1)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 7 minutes 28.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 20:00:33 2014.