Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103618/Gau-24655.inp" -scrdir="/home/scan-user-1/run/103618/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24656. 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 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443628.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.06727 1.01804 1.20025 H 1.00273 1.01633 1.20123 H -0.42232 2.02741 1.19927 H -0.42554 0.51477 2.0739 C -0.06729 -1.06086 0. H -0.42362 -1.56513 0.87386 H -0.42431 -1.56538 -0.87344 H 1.00271 -1.06087 -0.00042 C -2.02728 0.3251 0. H -2.38393 1.33391 0.00029 H -2.38395 -0.17905 -0.8738 H -2.38395 -0.17956 0.87351 C -0.06727 1.01804 -1.20025 H 1.00273 1.01822 -1.20013 H -0.42375 0.5135 -2.0739 H -0.42411 2.02678 -1.20037 P -0.55728 0.32508 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) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 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) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.976 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) -60.0131 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 -0.067267 1.018036 1.200250 2 1 0 1.002731 1.016329 1.201229 3 1 0 -0.422324 2.027409 1.199273 4 1 0 -0.425536 0.514768 2.073900 5 6 0 -0.067292 -1.060858 0.000000 6 1 0 -0.423621 -1.565134 0.873862 7 1 0 -0.424309 -1.565378 -0.873441 8 1 0 1.002708 -1.060871 -0.000422 9 6 0 -2.027276 0.325096 0.000000 10 1 0 -2.383929 1.333906 0.000292 11 1 0 -2.383948 -0.179050 -0.873797 12 1 0 -2.383949 -0.179556 0.873505 13 6 0 -0.067267 1.018036 -1.200250 14 1 0 1.002733 1.018222 -1.200134 15 1 0 -0.423752 0.513504 -2.073901 16 1 0 -0.424110 2.026779 -1.200366 17 15 0 -0.557276 0.325077 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 2.627281 3.331920 2.629068 0.000000 6 H 2.627981 2.967423 3.607251 2.401268 1.070000 7 H 3.331921 3.606370 4.147802 3.607468 1.070000 8 H 2.628367 2.399734 3.606585 2.970745 1.070000 9 C 2.400500 3.331920 2.629068 2.627281 2.400500 10 H 2.628041 3.607294 2.401333 2.967514 3.331921 11 H 3.331921 4.147802 3.607499 3.606339 2.628308 12 H 2.628308 3.606542 2.970655 2.399670 2.628041 13 C 2.400500 2.629068 2.627282 3.331921 2.400500 14 H 2.628069 2.401364 2.967558 3.607315 2.628279 15 H 3.331922 3.607515 3.606325 4.147802 2.628068 16 H 2.628281 2.970613 2.399640 3.606522 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 2.628367 2.627982 3.331922 0.000000 10 H 3.606989 3.606850 4.147803 1.070000 0.000000 11 H 2.969584 2.400435 3.606914 1.070000 1.747303 12 H 2.400565 2.968587 3.606924 1.070000 1.747303 13 C 3.331921 2.628366 2.627982 2.400500 2.628308 14 H 3.606893 2.969540 2.400404 3.331921 3.606960 15 H 3.606944 2.400594 2.968629 2.628279 2.969450 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 2.628040 3.331921 0.000000 14 H 3.606877 4.147803 1.070000 0.000000 15 H 2.400468 3.606925 1.070000 1.747303 0.000000 16 H 2.968720 3.606914 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 0.833097 -0.160393 1.200468 2 1 0 1.273078 -1.135747 1.201562 3 1 0 1.606009 0.579544 1.199693 4 1 0 0.226606 -0.041724 2.073960 5 6 0 -1.060240 -1.018229 -0.000278 6 1 0 -1.666849 -0.901744 0.873426 7 1 0 -1.666897 -0.901217 -0.873877 8 1 0 -0.618715 -1.992885 -0.000584 9 6 0 -0.606581 1.339014 -0.000159 10 1 0 0.165159 2.080174 0.000336 11 1 0 -1.212755 1.455867 -0.874115 12 1 0 -1.213673 1.455658 0.873187 13 6 0 0.833725 -0.160393 -1.200032 14 1 0 1.275432 -1.134967 -1.199801 15 1 0 0.227277 -0.043871 -2.073842 16 1 0 1.605327 0.580911 -1.199946 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474529 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 311.5993987138 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467817253 A.U. after 12 cycles NFock= 12 Conv=0.31D-09 -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 -4.91051 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94588 -0.94588 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69726 -0.64885 -0.64885 -0.58632 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55997 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08330 -0.08330 -0.05337 Alpha virt. eigenvalues -- -0.05337 -0.02310 -0.02310 -0.02310 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06935 0.06935 0.06935 Alpha virt. eigenvalues -- 0.16273 0.21287 0.21287 0.21287 0.28375 Alpha virt. eigenvalues -- 0.28376 0.38775 0.41749 0.41749 0.41749 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52785 0.52785 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62586 0.62586 0.67542 Alpha virt. eigenvalues -- 0.67542 0.67542 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79327 0.79328 0.81402 Alpha virt. eigenvalues -- 0.81402 1.16016 1.18186 1.18186 1.18187 Alpha virt. eigenvalues -- 1.28134 1.28134 1.28134 1.29809 1.29810 Alpha virt. eigenvalues -- 1.29810 1.45211 1.45211 1.70058 1.70058 Alpha virt. eigenvalues -- 1.70058 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88912 1.88912 1.88912 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93663 1.95605 1.95605 2.04698 2.19917 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20589 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38171 2.39856 2.39856 Alpha virt. eigenvalues -- 2.50881 2.50881 2.50881 2.56142 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70424 2.70424 2.78868 Alpha virt. eigenvalues -- 2.78868 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 3.26749 3.40194 3.40195 3.50221 Alpha virt. eigenvalues -- 4.41911 4.41911 4.41911 4.46008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121464 0.380284 0.380285 0.380289 -0.090717 -0.010006 2 H 0.380284 0.475485 -0.009158 -0.009158 -0.010014 -0.000553 3 H 0.380285 -0.009158 0.475482 -0.009158 0.006532 0.000172 4 H 0.380289 -0.009158 -0.009158 0.475488 -0.010011 0.000696 5 C -0.090717 -0.010014 0.006532 -0.010011 5.121418 0.380270 6 H -0.010006 -0.000553 0.000172 0.000696 0.380270 0.475483 7 H 0.006533 0.000173 -0.000198 0.000170 0.380287 -0.009160 8 H -0.010020 0.000703 0.000171 -0.000545 0.380306 -0.009159 9 C -0.090721 0.006533 -0.010012 -0.010014 -0.090721 -0.010016 10 H -0.010005 0.000172 0.000696 -0.000553 0.006532 0.000171 11 H 0.006533 -0.000198 0.000170 0.000173 -0.010020 -0.000548 12 H -0.010019 0.000171 -0.000545 0.000703 -0.010009 0.000699 13 C -0.090722 -0.010010 -0.010015 0.006533 -0.090717 0.006532 14 H -0.010005 0.000696 -0.000553 0.000172 -0.010017 0.000171 15 H 0.006533 0.000170 0.000173 -0.000198 -0.010004 0.000172 16 H -0.010021 -0.000545 0.000703 0.000171 0.006533 -0.000198 17 P 0.446563 -0.025114 -0.025110 -0.025119 0.446564 -0.025090 7 8 9 10 11 12 1 C 0.006533 -0.010020 -0.090721 -0.010005 0.006533 -0.010019 2 H 0.000173 0.000703 0.006533 0.000172 -0.000198 0.000171 3 H -0.000198 0.000171 -0.010012 0.000696 0.000170 -0.000545 4 H 0.000170 -0.000545 -0.010014 -0.000553 0.000173 0.000703 5 C 0.380287 0.380306 -0.090721 0.006532 -0.010020 -0.010009 6 H -0.009160 -0.009159 -0.010016 0.000171 -0.000548 0.000699 7 H 0.475495 -0.009159 -0.010005 0.000172 0.000700 -0.000550 8 H -0.009159 0.475503 0.006533 -0.000198 0.000171 0.000172 9 C -0.010005 0.006533 5.121452 0.380267 0.380289 0.380303 10 H 0.000172 -0.000198 0.380267 0.475476 -0.009159 -0.009158 11 H 0.000700 0.000171 0.380289 -0.009159 0.475488 -0.009158 12 H -0.000550 0.000172 0.380303 -0.009158 -0.009158 0.475498 13 C -0.010020 -0.010010 -0.090721 -0.010017 -0.010005 0.006533 14 H -0.000548 0.000700 0.006532 0.000171 0.000172 -0.000198 15 H 0.000699 -0.000550 -0.010020 -0.000548 0.000700 0.000171 16 H 0.000171 0.000172 -0.010009 0.000699 -0.000550 0.000172 17 P -0.025115 -0.025139 0.446566 -0.025088 -0.025118 -0.025139 13 14 15 16 17 1 C -0.090722 -0.010005 0.006533 -0.010021 0.446563 2 H -0.010010 0.000696 0.000170 -0.000545 -0.025114 3 H -0.010015 -0.000553 0.000173 0.000703 -0.025110 4 H 0.006533 0.000172 -0.000198 0.000171 -0.025119 5 C -0.090717 -0.010017 -0.010004 0.006533 0.446564 6 H 0.006532 0.000171 0.000172 -0.000198 -0.025090 7 H -0.010020 -0.000548 0.000699 0.000171 -0.025115 8 H -0.010010 0.000700 -0.000550 0.000172 -0.025139 9 C -0.090721 0.006532 -0.010020 -0.010009 0.446566 10 H -0.010017 0.000171 -0.000548 0.000699 -0.025088 11 H -0.010005 0.000172 0.000700 -0.000550 -0.025118 12 H 0.006533 -0.000198 0.000171 0.000172 -0.025139 13 C 5.121463 0.380270 0.380286 0.380302 0.446564 14 H 0.380270 0.475475 -0.009159 -0.009158 -0.025093 15 H 0.380286 -0.009159 0.475486 -0.009158 -0.025115 16 H 0.380302 -0.009158 -0.009158 0.475493 -0.025135 17 P 0.446564 -0.025093 -0.025115 -0.025135 13.334506 Mulliken charges: 1 1 C -0.396247 2 H 0.200364 3 H 0.200364 4 H 0.200362 5 C -0.396213 6 H 0.200363 7 H 0.200355 8 H 0.200349 9 C -0.396236 10 H 0.200370 11 H 0.200360 12 H 0.200353 13 C -0.396247 14 H 0.200371 15 H 0.200363 16 H 0.200356 17 P 0.180614 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204842 5 C 0.204853 9 C 0.204847 13 C 0.204843 17 P 0.180614 Electronic spatial extent (au): = 442.8988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8771 YY= -31.8771 ZZ= -31.8771 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= 0.1920 YYY= -0.9927 ZZZ= -0.0011 XYY= 1.5844 XXY= 0.6496 XXZ= 0.0001 XZZ= -1.7762 YZZ= 0.3433 YYZ= 0.0009 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5185 YYYY= -175.1927 ZZZZ= -175.5838 XXXY= 2.0237 XXXZ= -0.0020 YYYX= -0.9541 YYYZ= -0.0057 ZZZX= 0.0021 ZZZY= 0.0051 XXYY= -57.2129 XXZZ= -56.8216 YYZZ= -62.1475 XXYZ= 0.0006 YYXZ= -0.0001 ZZXY= -1.0698 N-N= 3.115993987138D+02 E-N=-1.793978018757D+03 KE= 5.019524216176D+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 0.104182463 0.147353561 0.255202617 2 1 0.016964133 0.006030688 0.010458098 3 1 0.000041610 0.018006522 0.010457375 4 1 0.000030142 0.000054354 0.020817527 5 6 0.104190580 -0.294690230 0.000002979 6 1 0.000032887 -0.018035516 0.010368367 7 1 0.000024934 -0.018038108 -0.010361261 8 1 0.016954530 -0.012066722 -0.000004437 9 6 -0.312561929 0.000004762 -0.000002498 10 1 -0.017028781 0.011977377 0.000004345 11 1 -0.017032944 -0.005980983 -0.010369420 12 1 -0.017032683 -0.005989077 0.010362776 13 6 0.104186493 0.147349988 -0.255203169 14 1 0.016965738 0.006039919 -0.010452042 15 1 0.000040766 0.000046648 -0.020817791 16 1 0.000032985 0.018001151 -0.010463341 17 15 0.000009075 -0.000064335 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.312561929 RMS 0.088115751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363673040 RMS 0.080849856 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=-4.19162944D-01 EMin= 5.52951951D-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)= 0.07293490 RMS(Int)= 0.00005700 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00003383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R2 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R3 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R4 2.77790 0.36367 0.00000 0.14631 0.14631 2.92421 R5 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R6 2.02201 0.01696 0.00000 0.01116 0.01116 2.03316 R7 2.02201 0.01695 0.00000 0.01116 0.01116 2.03316 R8 2.77790 0.36362 0.00000 0.14629 0.14629 2.92419 R9 2.02201 0.01697 0.00000 0.01117 0.01117 2.03317 R10 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R11 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R12 2.77790 0.36366 0.00000 0.14630 0.14630 2.92420 R13 2.02201 0.01697 0.00000 0.01116 0.01116 2.03317 R14 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R15 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R16 2.77790 0.36367 0.00000 0.14631 0.14631 2.92421 A1 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89960 A2 1.91063 -0.01220 0.00000 -0.01097 -0.01104 1.89960 A3 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A4 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A5 1.91063 0.01221 0.00000 0.01098 0.01092 1.92155 A6 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A7 1.91063 -0.01219 0.00000 -0.01096 -0.01102 1.89961 A8 1.91063 -0.01219 0.00000 -0.01096 -0.01103 1.89961 A9 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A10 1.91063 -0.01219 0.00000 -0.01096 -0.01102 1.89961 A11 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A12 1.91063 0.01221 0.00000 0.01098 0.01092 1.92155 A13 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A14 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A15 1.91063 0.01219 0.00000 0.01096 0.01090 1.92153 A16 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A17 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A18 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A19 1.91063 -0.01220 0.00000 -0.01097 -0.01104 1.89960 A20 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89960 A21 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A22 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A23 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A24 1.91063 0.01221 0.00000 0.01098 0.01092 1.92155 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D2 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D3 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D4 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D5 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D6 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D7 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D8 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D9 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D10 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D11 -1.04762 0.00000 0.00000 0.00000 0.00000 -1.04761 D12 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D13 3.14117 -0.00001 0.00000 -0.00001 -0.00001 3.14117 D14 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D15 -1.04762 0.00000 0.00000 0.00000 0.00000 -1.04762 D16 -1.04762 0.00000 0.00000 0.00000 0.00000 -1.04762 D17 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D18 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D19 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D20 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D21 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D22 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D23 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D24 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D25 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D26 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D28 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D29 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D30 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D31 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D32 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 D33 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D34 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D35 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D36 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 Item Value Threshold Converged? Maximum Force 0.363673 0.000450 NO RMS Force 0.080850 0.000300 NO Maximum Displacement 0.170892 0.001800 NO RMS Displacement 0.072932 0.001200 NO Predicted change in Energy=-1.803160D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041461 1.054530 1.263466 2 1 0 1.034381 1.058702 1.274609 3 1 0 -0.392938 2.071365 1.272667 4 1 0 -0.396138 0.556325 2.148661 5 6 0 -0.041486 -1.133849 0.000000 6 1 0 -0.394240 -1.650642 0.875248 7 1 0 -0.394929 -1.650887 -0.874825 8 1 0 1.034354 -1.145605 -0.000421 9 6 0 -2.104692 0.325091 0.000000 10 1 0 -2.474350 1.335503 0.000293 11 1 0 -2.474379 -0.179850 -0.875181 12 1 0 -2.474381 -0.180358 0.874886 13 6 0 -0.041460 1.054529 -1.263466 14 1 0 1.034383 1.060588 -1.273517 15 1 0 -0.394358 0.555063 -2.148662 16 1 0 -0.394717 2.070736 -1.273758 17 15 0 -0.557273 0.325072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075907 0.000000 3 H 1.075906 1.750065 0.000000 4 H 1.075906 1.750066 1.750064 0.000000 5 C 2.526924 2.754885 3.466496 2.756666 0.000000 6 H 2.755562 3.088849 3.743165 2.547996 1.075905 7 H 3.466483 3.742307 4.297311 3.743427 1.075904 8 H 2.755972 2.546502 3.742567 3.092155 1.075903 9 C 2.526926 3.466496 2.756675 2.754882 2.526920 10 H 2.755631 3.743219 2.548079 3.088943 3.466486 11 H 3.466497 4.297325 3.743477 3.742280 2.755908 12 H 2.755910 3.742520 3.092069 2.546428 2.755639 13 C 2.526932 2.756679 2.754898 3.466499 2.526924 14 H 2.755678 2.548127 3.089008 3.743258 2.755884 15 H 3.466500 3.743492 3.742281 4.297323 2.755665 16 H 2.755898 3.092040 2.546426 3.742512 3.466496 17 P 1.547423 2.167072 2.167078 2.167069 1.547413 6 7 8 9 10 6 H 0.000000 7 H 1.750073 0.000000 8 H 1.750069 1.750068 0.000000 9 C 2.755944 2.755557 3.466490 0.000000 10 H 3.742922 3.742773 4.297313 1.075909 0.000000 11 H 3.090989 2.547168 3.742872 1.075907 1.750072 12 H 2.547296 3.089994 3.742870 1.075906 1.750071 13 C 3.466483 2.755950 2.755585 2.526926 2.755900 14 H 3.742851 3.090953 2.547167 3.466497 3.742911 15 H 3.742882 2.547327 3.090052 2.755881 3.090867 16 H 4.297312 3.742944 3.742790 2.755676 2.547282 17 P 2.167045 2.167046 2.167064 1.547419 2.167061 11 12 13 14 15 11 H 0.000000 12 H 1.750067 0.000000 13 C 2.755640 3.466497 0.000000 14 H 3.742830 4.297326 1.075908 0.000000 15 H 2.547222 3.742884 1.075906 1.750067 0.000000 16 H 3.090145 3.742873 1.075906 1.750065 1.750064 17 P 2.167068 2.167069 1.547423 2.167072 2.167068 16 17 16 H 0.000000 17 P 2.167078 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 1.268585 -0.823200 -0.327947 2 1 0 1.281948 -1.728855 0.252732 3 1 0 1.282765 -1.080089 -1.372639 4 1 0 2.150248 -0.250649 -0.098973 5 6 0 -0.007121 0.358981 1.505184 6 1 0 0.864496 0.939964 1.750775 7 1 0 -0.885549 0.932349 1.744313 8 1 0 -0.005411 -0.538078 2.099196 9 6 0 -0.003161 1.299442 -0.840204 10 1 0 0.002039 1.061265 -1.889406 11 1 0 -0.881911 1.879880 -0.620055 12 1 0 0.868123 1.888483 -0.613335 13 6 0 -1.258303 -0.835222 -0.337034 14 1 0 -1.266122 -1.742004 0.241985 15 1 0 -2.147002 -0.271903 -0.112401 16 1 0 -1.263622 -1.090368 -1.382235 17 15 0 0.000000 0.000000 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142825 4.4142665 4.4142558 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 298.6623350686 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= 0.622498 0.339616 -0.618817 0.337970 Ang= 103.00 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.642653276 A.U. after 11 cycles NFock= 11 Conv=0.57D-09 -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 0.063652580 0.090022656 0.155923844 2 1 0.012854019 0.003901509 0.006775638 3 1 -0.000591724 0.013430161 0.006772784 4 1 -0.000606356 -0.000841659 0.015016151 5 6 0.063651436 -0.180051243 0.000002991 6 1 -0.000598310 -0.012585893 0.008244793 7 1 -0.000604063 -0.012587948 -0.008240155 8 1 0.012864134 -0.007822998 -0.000003367 9 6 -0.190988200 -0.000004626 -0.000002195 10 1 -0.011666571 0.009516097 0.000003016 11 1 -0.011664782 -0.004754669 -0.008241474 12 1 -0.011665892 -0.004760742 0.008237041 13 6 0.063654907 0.090018204 -0.155923249 14 1 0.012855264 0.003909805 -0.006771643 15 1 -0.000598495 -0.000847524 -0.015015695 16 1 -0.000599575 0.013427307 -0.006777674 17 15 0.000051628 0.000031562 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.190988200 RMS 0.053979075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.225985445 RMS 0.050325384 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)= 0.10497570 RMS(Int)= 0.02048601 Iteration 2 RMS(Cart)= 0.04092280 RMS(Int)= 0.00019108 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R2 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R3 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R4 2.92421 0.22595 0.29262 0.00000 0.29262 3.21682 R5 2.03317 0.01295 0.02232 0.00000 0.02232 2.05548 R6 2.03316 0.01295 0.02231 0.00000 0.02231 2.05548 R7 2.03316 0.01295 0.02231 0.00000 0.02231 2.05547 R8 2.92419 0.22597 0.29258 0.00000 0.29258 3.21676 R9 2.03317 0.01295 0.02233 0.00000 0.02233 2.05551 R10 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R11 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R12 2.92420 0.22599 0.29260 0.00000 0.29260 3.21680 R13 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R14 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R15 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R16 2.92421 0.22595 0.29262 0.00000 0.29262 3.21682 A1 1.89960 -0.00781 -0.02208 0.00000 -0.02242 1.87718 A2 1.89960 -0.00781 -0.02207 0.00000 -0.02241 1.87718 A3 1.92154 0.00763 0.02182 0.00000 0.02146 1.94300 A4 1.89959 -0.00781 -0.02208 0.00000 -0.02242 1.87717 A5 1.92155 0.00764 0.02184 0.00000 0.02147 1.94303 A6 1.92154 0.00763 0.02181 0.00000 0.02145 1.94299 A7 1.89961 -0.00781 -0.02204 0.00000 -0.02238 1.87724 A8 1.89961 -0.00781 -0.02205 0.00000 -0.02239 1.87722 A9 1.92152 0.00764 0.02178 0.00000 0.02141 1.94294 A10 1.89961 -0.00781 -0.02205 0.00000 -0.02239 1.87722 A11 1.92152 0.00764 0.02178 0.00000 0.02142 1.94294 A12 1.92155 0.00763 0.02183 0.00000 0.02147 1.94301 A13 1.89960 -0.00781 -0.02206 0.00000 -0.02240 1.87720 A14 1.89960 -0.00781 -0.02206 0.00000 -0.02240 1.87720 A15 1.92153 0.00764 0.02180 0.00000 0.02143 1.94296 A16 1.89960 -0.00781 -0.02207 0.00000 -0.02241 1.87719 A17 1.92154 0.00764 0.02182 0.00000 0.02146 1.94300 A18 1.92154 0.00764 0.02182 0.00000 0.02146 1.94300 A19 1.89960 -0.00781 -0.02207 0.00000 -0.02241 1.87718 A20 1.89960 -0.00781 -0.02208 0.00000 -0.02242 1.87718 A21 1.92154 0.00763 0.02182 0.00000 0.02146 1.94300 A22 1.89959 -0.00781 -0.02208 0.00000 -0.02242 1.87718 A23 1.92154 0.00763 0.02181 0.00000 0.02145 1.94299 A24 1.92155 0.00764 0.02184 0.00000 0.02148 1.94303 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 D1 1.04527 0.00001 0.00002 0.00000 0.00002 1.04529 D2 3.13967 0.00000 0.00002 0.00000 0.00002 3.13969 D3 -1.04913 0.00000 0.00001 0.00000 0.00001 -1.04911 D4 3.13967 0.00001 0.00003 0.00000 0.00003 3.13970 D5 -1.04912 0.00000 0.00003 0.00000 0.00003 -1.04909 D6 1.04527 0.00001 0.00002 0.00000 0.00002 1.04529 D7 -1.04912 0.00001 0.00003 0.00000 0.00003 -1.04909 D8 1.04527 0.00001 0.00003 0.00000 0.00003 1.04530 D9 3.13966 0.00001 0.00002 0.00000 0.00002 3.13968 D10 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D11 -1.04761 0.00000 0.00001 0.00000 0.00001 -1.04761 D12 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 D13 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D14 1.04678 0.00000 -0.00001 0.00000 -0.00001 1.04677 D15 -1.04762 0.00000 0.00000 0.00000 0.00000 -1.04762 D16 -1.04762 0.00000 0.00000 0.00000 0.00000 -1.04762 D17 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D18 1.04678 0.00000 0.00000 0.00000 0.00000 1.04679 D19 1.04691 0.00000 0.00000 0.00000 0.00000 1.04690 D20 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D21 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D22 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14129 D23 -1.04749 0.00000 -0.00001 0.00000 -0.00001 -1.04749 D24 1.04691 0.00000 0.00000 0.00000 0.00000 1.04690 D25 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D26 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D28 1.04697 0.00000 0.00001 0.00000 0.00001 1.04698 D29 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D30 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D31 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D32 1.04696 0.00000 -0.00001 0.00000 -0.00001 1.04695 D33 -1.04743 0.00000 -0.00001 0.00000 -0.00001 -1.04744 D34 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D35 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D36 1.04696 0.00000 -0.00001 0.00000 -0.00001 1.04695 Item Value Threshold Converged? Maximum Force 0.225985 0.000450 NO RMS Force 0.050325 0.000300 NO Maximum Displacement 0.341517 0.001800 NO RMS Displacement 0.145769 0.001200 NO Predicted change in Energy=-1.074106D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010152 1.127519 1.389898 2 1 0 1.097301 1.143441 1.421357 3 1 0 -0.334048 2.158919 1.419442 4 1 0 -0.337223 0.639606 2.297865 5 6 0 0.010129 -1.279831 0.000001 6 1 0 -0.335360 -1.821468 0.877718 7 1 0 -0.336050 -1.821715 -0.877289 8 1 0 1.097268 -1.315058 -0.000421 9 6 0 -2.259525 0.325081 -0.000001 10 1 0 -2.655050 1.338348 0.000294 11 1 0 -2.655101 -0.181275 -0.877645 12 1 0 -2.655104 -0.181787 0.877344 13 6 0 0.010153 1.127517 -1.389899 14 1 0 1.097306 1.145313 -1.420270 15 1 0 -0.335452 0.638350 -2.297866 16 1 0 -0.335814 2.158292 -1.420529 17 15 0 -0.557267 0.325061 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087721 0.000000 3 H 1.087719 1.754982 0.000000 4 H 1.087719 1.754986 1.754978 0.000000 5 C 2.779774 3.012382 3.736077 3.014145 0.000000 6 H 3.013010 3.337477 4.017082 2.841427 1.087714 7 H 3.736038 4.016270 4.595697 4.017426 1.087712 8 H 3.013468 2.840013 4.016615 3.340748 1.087710 9 C 2.779777 3.736075 3.014173 3.012368 2.779761 10 H 3.013096 4.017157 2.841543 3.337573 3.736045 11 H 3.736076 4.595738 4.017512 4.016250 3.013393 12 H 3.013400 4.016556 3.340670 2.839918 3.013120 13 C 2.779797 3.014184 3.012418 3.736085 2.779774 14 H 3.013183 2.841628 3.337685 4.017231 3.013378 15 H 3.736086 4.017527 4.016282 4.595732 3.013144 16 H 3.013418 3.340667 2.839972 4.016573 3.736077 17 P 1.702269 2.329721 2.329738 2.329709 1.702238 6 7 8 9 10 6 H 0.000000 7 H 1.755008 0.000000 8 H 1.754994 1.754993 0.000000 9 C 3.013383 3.012993 3.736057 0.000000 10 H 4.016873 4.016704 4.595699 1.087727 0.000000 11 H 3.339571 2.840607 4.016872 1.087720 1.755001 12 H 2.840733 3.338580 4.016848 1.087718 1.755000 13 C 3.736038 3.013403 3.013078 2.779776 3.013369 14 H 4.016849 3.339550 2.840668 3.736076 4.016895 15 H 4.016845 2.840768 3.338674 3.013367 3.339472 16 H 4.595697 4.016910 4.016789 3.013175 2.840757 17 P 2.329639 2.329640 2.329695 1.702258 2.329688 11 12 13 14 15 11 H 0.000000 12 H 1.754989 0.000000 13 C 3.013124 3.736075 0.000000 14 H 4.016819 4.595738 1.087723 0.000000 15 H 2.840702 4.016886 1.087719 1.754988 0.000000 16 H 3.338770 4.016876 1.087717 1.754982 1.754977 17 P 2.329709 2.329710 1.702269 2.329719 2.329709 16 17 16 H 0.000000 17 P 2.329738 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 1.395559 -0.925037 -0.307300 2 1 0 1.428981 -1.811611 0.321990 3 1 0 1.430563 -1.256207 -1.342788 4 1 0 2.300047 -0.352168 -0.115327 5 6 0 -0.008442 0.489866 1.630218 6 1 0 0.865485 1.092792 1.866549 7 1 0 -0.889492 1.084975 1.859812 8 1 0 -0.007200 -0.366649 2.300661 9 6 0 -0.002930 1.373703 -1.005284 10 1 0 0.002632 1.094519 -2.056556 11 1 0 -0.884210 1.987693 -0.833535 12 1 0 0.870743 1.996518 -0.826594 13 6 0 -1.384186 -0.938532 -0.317640 14 1 0 -1.412582 -1.826516 0.309911 15 1 0 -2.295603 -0.375167 -0.130364 16 1 0 -1.409361 -1.268199 -1.353890 17 15 0 0.000000 0.000001 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7028303 3.7027937 3.7027699 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 276.0405557177 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= 0.999583 0.028888 0.000201 0.000057 Ang= 3.31 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.803202627 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -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 0.018452568 0.026110230 0.045222493 2 1 0.004685053 0.000054830 0.000099343 3 1 -0.001511476 0.004432699 0.000090414 4 1 -0.001511363 -0.002133185 0.003886882 5 6 0.018459595 -0.052227769 0.000002545 6 1 -0.001506249 -0.002309640 0.003793482 7 1 -0.001508828 -0.002311027 -0.003792929 8 1 0.004690209 -0.000115411 -0.000000741 9 6 -0.055404894 -0.000002419 -0.000002787 10 1 -0.001680038 0.004376047 0.000000599 11 1 -0.001672181 -0.002188021 -0.003793060 12 1 -0.001672905 -0.002190797 0.003792504 13 6 0.018456982 0.026107083 -0.045222618 14 1 0.004684289 0.000057521 -0.000099143 15 1 -0.001508124 -0.002135065 -0.003886494 16 1 -0.001514400 0.004432467 -0.000091894 17 15 0.000061763 0.000042457 0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.055404894 RMS 0.015678427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060430018 RMS 0.013460108 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 0.08944 0.08944 0.08944 0.08944 Eigenvalues --- 0.08944 0.08944 0.09070 0.09070 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 0.16327 0.16655 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 --- 0.37373 0.56266 0.87536 0.87536 0.87536 RFO step: Lambda=-5.49769608D-04 EMin= 5.52951951D-02 Quartic linear search produced a step of 0.73174. Iteration 1 RMS(Cart)= 0.09711087 RMS(Int)= 0.00327968 Iteration 2 RMS(Cart)= 0.00658958 RMS(Int)= 0.00010596 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05550 0.00469 0.01634 0.00884 0.02518 2.08067 R2 2.05549 0.00468 0.01633 0.00881 0.02514 2.08063 R3 2.05549 0.00468 0.01633 0.00881 0.02515 2.08064 R4 3.21682 0.06038 0.21412 0.00069 0.21481 3.43163 R5 2.05548 0.00469 0.01633 0.00883 0.02516 2.08064 R6 2.05548 0.00469 0.01633 0.00883 0.02516 2.08064 R7 2.05547 0.00469 0.01633 0.00882 0.02515 2.08062 R8 3.21676 0.06042 0.21409 0.00074 0.21484 3.43160 R9 2.05551 0.00469 0.01634 0.00884 0.02518 2.08068 R10 2.05549 0.00469 0.01634 0.00882 0.02516 2.08065 R11 2.05549 0.00469 0.01633 0.00883 0.02516 2.08065 R12 3.21680 0.06043 0.21411 0.00076 0.21487 3.43167 R13 2.05550 0.00469 0.01634 0.00883 0.02517 2.08067 R14 2.05549 0.00468 0.01633 0.00881 0.02514 2.08064 R15 2.05549 0.00468 0.01633 0.00881 0.02514 2.08063 R16 3.21682 0.06038 0.21412 0.00069 0.21481 3.43163 A1 1.87718 0.00004 -0.01640 0.00752 -0.00907 1.86811 A2 1.87718 0.00004 -0.01640 0.00749 -0.00910 1.86809 A3 1.94300 -0.00004 0.01570 -0.00696 0.00854 1.95154 A4 1.87717 0.00005 -0.01641 0.00753 -0.00906 1.86812 A5 1.94303 -0.00005 0.01571 -0.00712 0.00839 1.95141 A6 1.94299 -0.00004 0.01569 -0.00707 0.00842 1.95141 A7 1.87724 0.00003 -0.01638 0.00745 -0.00911 1.86813 A8 1.87722 0.00004 -0.01638 0.00748 -0.00910 1.86812 A9 1.94294 -0.00003 0.01567 -0.00703 0.00843 1.95137 A10 1.87722 0.00004 -0.01638 0.00748 -0.00909 1.86813 A11 1.94294 -0.00003 0.01567 -0.00703 0.00843 1.95137 A12 1.94301 -0.00003 0.01571 -0.00696 0.00854 1.95156 A13 1.87720 0.00003 -0.01639 0.00742 -0.00917 1.86803 A14 1.87720 0.00003 -0.01639 0.00742 -0.00916 1.86804 A15 1.94296 -0.00003 0.01568 -0.00694 0.00854 1.95151 A16 1.87719 0.00004 -0.01640 0.00747 -0.00911 1.86808 A17 1.94300 -0.00003 0.01570 -0.00699 0.00850 1.95150 A18 1.94300 -0.00003 0.01570 -0.00700 0.00850 1.95150 A19 1.87718 0.00004 -0.01640 0.00748 -0.00911 1.86807 A20 1.87718 0.00004 -0.01640 0.00752 -0.00907 1.86811 A21 1.94300 -0.00003 0.01570 -0.00694 0.00855 1.95155 A22 1.87718 0.00005 -0.01640 0.00754 -0.00906 1.86812 A23 1.94299 -0.00004 0.01569 -0.00707 0.00842 1.95141 A24 1.94303 -0.00005 0.01571 -0.00713 0.00838 1.95141 A25 1.91064 0.00000 0.00000 0.00007 0.00007 1.91071 A26 1.91062 0.00000 0.00000 -0.00006 -0.00006 1.91056 A27 1.91064 0.00000 0.00000 0.00003 0.00003 1.91067 A28 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 A29 1.91064 0.00000 0.00000 0.00006 0.00007 1.91071 A30 1.91062 0.00000 0.00000 -0.00006 -0.00006 1.91056 D1 1.04529 0.00001 0.00002 0.00019 0.00020 1.04550 D2 3.13969 0.00000 0.00002 0.00014 0.00016 3.13985 D3 -1.04911 0.00000 0.00001 0.00005 0.00006 -1.04905 D4 3.13970 0.00001 0.00002 0.00021 0.00023 3.13993 D5 -1.04909 0.00000 0.00002 0.00016 0.00018 -1.04891 D6 1.04529 0.00000 0.00002 0.00007 0.00009 1.04538 D7 -1.04909 0.00001 0.00002 0.00017 0.00019 -1.04891 D8 1.04530 0.00000 0.00002 0.00012 0.00014 1.04544 D9 3.13968 0.00000 0.00001 0.00003 0.00005 3.13973 D10 1.04678 0.00000 0.00000 -0.00002 -0.00002 1.04676 D11 -1.04761 0.00000 0.00000 0.00003 0.00004 -1.04757 D12 3.14119 0.00000 0.00001 0.00009 0.00010 3.14129 D13 3.14116 0.00000 -0.00001 -0.00008 -0.00008 3.14108 D14 1.04677 0.00000 0.00000 -0.00002 -0.00003 1.04674 D15 -1.04762 0.00000 0.00000 0.00004 0.00004 -1.04758 D16 -1.04762 0.00000 0.00000 -0.00005 -0.00005 -1.04767 D17 3.14118 0.00000 0.00000 0.00001 0.00001 3.14118 D18 1.04679 0.00000 0.00000 0.00007 0.00007 1.04686 D19 1.04690 0.00000 0.00000 -0.00002 -0.00002 1.04688 D20 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D21 -1.04749 0.00000 0.00000 0.00002 0.00002 -1.04747 D22 3.14129 0.00000 -0.00001 -0.00003 -0.00003 3.14126 D23 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D24 1.04690 0.00000 0.00000 0.00001 0.00001 1.04691 D25 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04750 D26 1.04691 0.00000 0.00000 0.00001 0.00001 1.04692 D27 3.14131 0.00000 0.00000 0.00003 0.00003 3.14134 D28 1.04698 0.00000 0.00000 0.00006 0.00007 1.04704 D29 -1.04743 0.00000 0.00000 -0.00008 -0.00008 -1.04751 D30 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14133 D31 3.14136 0.00000 0.00000 0.00007 0.00007 3.14144 D32 1.04695 0.00000 -0.00001 -0.00006 -0.00007 1.04688 D33 -1.04744 0.00000 -0.00001 -0.00001 -0.00002 -1.04746 D34 -1.04743 0.00000 0.00000 0.00003 0.00003 -1.04740 D35 3.14135 0.00000 -0.00001 -0.00011 -0.00011 3.14124 D36 1.04695 0.00000 -0.00001 -0.00006 -0.00006 1.04689 Item Value Threshold Converged? Maximum Force 0.060430 0.000450 NO RMS Force 0.013460 0.000300 NO Maximum Displacement 0.240307 0.001800 NO RMS Displacement 0.103677 0.001200 NO Predicted change in Energy=-5.277899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048059 1.181131 1.482728 2 1 0 1.148177 1.202101 1.522686 3 1 0 -0.296059 2.226308 1.520678 4 1 0 -0.299007 0.693517 2.406868 5 6 0 0.048027 -1.387067 0.000007 6 1 0 -0.297273 -1.942897 0.885490 7 1 0 -0.297952 -1.943145 -0.885055 8 1 0 1.148120 -1.432195 -0.000403 9 6 0 -2.373119 0.325105 -0.000007 10 1 0 -2.782215 1.347335 0.000285 11 1 0 -2.782249 -0.185711 -0.885420 12 1 0 -2.782256 -0.186227 0.885105 13 6 0 0.048070 1.181121 -1.482726 14 1 0 1.148189 1.203878 -1.521658 15 1 0 -0.297304 0.692308 -2.406866 16 1 0 -0.297735 2.225701 -1.521713 17 15 0 -0.557156 0.325048 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101044 0.000000 3 H 1.101024 1.770543 0.000000 4 H 1.101025 1.770531 1.770534 0.000000 5 C 2.965484 3.198854 3.935392 3.200350 0.000000 6 H 3.199296 3.519425 4.217313 3.043891 1.101026 7 H 3.935380 4.216761 4.813719 4.217671 1.101027 8 H 3.199888 3.042912 4.217106 3.522469 1.101019 9 C 2.965365 3.935384 3.200192 3.198549 2.965380 10 H 3.199330 4.217438 3.043872 3.519296 3.935380 11 H 3.935356 4.813860 4.217615 4.216479 3.199640 12 H 3.199609 4.216903 3.522137 3.042406 3.199361 13 C 2.965455 3.200496 3.198637 3.935374 2.965482 14 H 3.199554 3.044345 3.519521 4.217602 3.199816 15 H 3.935373 4.217900 4.216486 4.813734 3.199389 16 H 3.199589 3.522327 3.042391 4.216793 3.935388 17 P 1.815941 2.448663 2.448554 2.448554 1.815924 6 7 8 9 10 6 H 0.000000 7 H 1.770545 0.000000 8 H 1.770533 1.770538 0.000000 9 C 3.199543 3.199154 3.935382 0.000000 10 H 4.217125 4.216947 4.813867 1.101050 0.000000 11 H 3.521211 3.043075 4.217200 1.101034 1.770509 12 H 3.043194 3.520226 4.217158 1.101035 1.770513 13 C 3.935378 3.199684 3.199501 2.965363 3.199603 14 H 4.217336 3.521412 3.043534 3.935388 4.217223 15 H 4.217097 3.043274 3.520486 3.199502 3.521110 16 H 4.813713 4.217180 4.217236 3.199230 3.043130 17 P 2.448510 2.448512 2.448646 1.815963 2.448664 11 12 13 14 15 11 H 0.000000 12 H 1.770525 0.000000 13 C 3.199329 3.935354 0.000000 14 H 4.217120 4.813865 1.101043 0.000000 15 H 3.043133 4.217093 1.101025 1.770522 0.000000 16 H 3.520310 4.216991 1.101022 1.770542 1.770534 17 P 2.448649 2.448648 1.815942 2.448673 2.448554 16 17 16 H 0.000000 17 P 2.448551 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 0.881543 1.461975 0.619039 2 1 0 0.876140 1.507706 1.719119 3 1 0 1.935638 1.469024 0.301095 4 1 0 0.428609 2.397217 0.255130 5 6 0 -1.726051 0.050841 0.562049 6 1 0 -2.248273 0.949337 0.198388 7 1 0 -2.297690 -0.820499 0.206724 8 1 0 -1.798628 0.058046 1.660649 9 6 0 0.045379 -0.010522 -1.815292 10 1 0 1.077117 -0.040857 -2.198577 11 1 0 -0.479463 -0.883829 -2.232608 12 1 0 -0.430792 0.886004 -2.241649 13 6 0 0.799152 -1.502296 0.634159 14 1 0 0.793343 -1.535473 1.734686 15 1 0 0.293630 -2.414554 0.281327 16 1 0 1.850554 -1.572146 0.314905 17 15 0 -0.000021 0.000002 0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2846241 3.2845925 3.2844616 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 261.6027239013 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= 0.636431 0.334301 0.321261 -0.616433 Ang= 100.95 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.824901950 A.U. after 11 cycles NFock= 11 Conv=0.56D-09 -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 0.004544537 0.006412550 0.011111577 2 1 -0.004248491 -0.002188934 -0.003813548 3 1 -0.000666937 -0.004727833 -0.003798785 4 1 -0.000651112 -0.000936112 -0.005994076 5 6 0.004520985 -0.012832374 0.000003733 6 1 -0.000655612 0.005649032 -0.002194148 7 1 -0.000654664 0.005655524 0.002191124 8 1 -0.004233365 0.004399540 -0.000001046 9 6 -0.013624180 0.000011859 -0.000001679 10 1 0.005570061 -0.002537385 -0.000000516 11 1 0.005560765 0.001262886 0.002193124 12 1 0.005561004 0.001263079 -0.002192607 13 6 0.004548787 0.006405599 -0.011111980 14 1 -0.004245661 -0.002198079 0.003809838 15 1 -0.000659243 -0.000928389 0.005992923 16 1 -0.000659357 -0.004722979 0.003804115 17 15 -0.000007516 0.000012017 0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.013624180 RMS 0.004827559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004425186 RMS 0.002915382 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=-5.28D-04 R= 4.11D+01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 8.4853D-01 1.3216D+00 Trust test= 4.11D+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 0.08884 Eigenvalues --- 0.08884 0.08884 0.08884 0.08884 0.08885 Eigenvalues --- 0.08885 0.08885 0.09069 0.09070 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 0.16212 0.16655 0.16656 0.29976 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 0.38160 0.87536 0.87536 0.87536 RFO step: Lambda=-2.58968232D-03 EMin= 5.52951772D-02 Quartic linear search produced a step of -0.10758. Iteration 1 RMS(Cart)= 0.02277638 RMS(Int)= 0.00025911 Iteration 2 RMS(Cart)= 0.00023466 RMS(Int)= 0.00013362 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08067 -0.00442 -0.00271 -0.00866 -0.01137 2.06930 R2 2.08063 -0.00441 -0.00270 -0.00863 -0.01133 2.06930 R3 2.08064 -0.00441 -0.00271 -0.00863 -0.01134 2.06930 R4 3.43163 -0.00306 -0.02311 0.01271 -0.01039 3.42124 R5 2.08064 -0.00441 -0.00271 -0.00863 -0.01133 2.06930 R6 2.08064 -0.00441 -0.00271 -0.00863 -0.01134 2.06930 R7 2.08062 -0.00441 -0.00271 -0.00863 -0.01133 2.06929 R8 3.43160 -0.00305 -0.02311 0.01273 -0.01038 3.42122 R9 2.08068 -0.00443 -0.00271 -0.00866 -0.01137 2.06931 R10 2.08065 -0.00442 -0.00271 -0.00864 -0.01135 2.06930 R11 2.08065 -0.00442 -0.00271 -0.00864 -0.01135 2.06931 R12 3.43167 -0.00307 -0.02312 0.01271 -0.01041 3.42127 R13 2.08067 -0.00442 -0.00271 -0.00866 -0.01136 2.06930 R14 2.08064 -0.00441 -0.00270 -0.00863 -0.01134 2.06930 R15 2.08063 -0.00441 -0.00270 -0.00863 -0.01133 2.06930 R16 3.43163 -0.00306 -0.02311 0.01271 -0.01039 3.42124 A1 1.86811 0.00437 0.00098 0.02377 0.02451 1.89262 A2 1.86809 0.00437 0.00098 0.02378 0.02452 1.89261 A3 1.95154 -0.00405 -0.00092 -0.02199 -0.02316 1.92838 A4 1.86812 0.00437 0.00097 0.02376 0.02450 1.89261 A5 1.95141 -0.00404 -0.00090 -0.02197 -0.02312 1.92829 A6 1.95141 -0.00404 -0.00091 -0.02194 -0.02310 1.92831 A7 1.86813 0.00437 0.00098 0.02373 0.02447 1.89260 A8 1.86812 0.00437 0.00098 0.02376 0.02450 1.89262 A9 1.95137 -0.00403 -0.00091 -0.02188 -0.02303 1.92834 A10 1.86813 0.00437 0.00098 0.02376 0.02450 1.89262 A11 1.95137 -0.00404 -0.00091 -0.02194 -0.02310 1.92828 A12 1.95156 -0.00405 -0.00092 -0.02203 -0.02320 1.92836 A13 1.86803 0.00438 0.00099 0.02382 0.02456 1.89260 A14 1.86804 0.00438 0.00099 0.02382 0.02456 1.89260 A15 1.95151 -0.00405 -0.00092 -0.02203 -0.02320 1.92830 A16 1.86808 0.00438 0.00098 0.02379 0.02453 1.89261 A17 1.95150 -0.00404 -0.00091 -0.02198 -0.02315 1.92836 A18 1.95150 -0.00404 -0.00091 -0.02198 -0.02315 1.92835 A19 1.86807 0.00437 0.00098 0.02378 0.02452 1.89260 A20 1.86811 0.00438 0.00098 0.02378 0.02451 1.89262 A21 1.95155 -0.00405 -0.00092 -0.02200 -0.02317 1.92838 A22 1.86812 0.00437 0.00097 0.02376 0.02449 1.89261 A23 1.95141 -0.00404 -0.00091 -0.02193 -0.02309 1.92832 A24 1.95141 -0.00404 -0.00090 -0.02196 -0.02312 1.92829 A25 1.91071 0.00000 -0.00001 0.00002 0.00001 1.91072 A26 1.91056 0.00000 0.00001 -0.00001 0.00000 1.91056 A27 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A28 1.91059 0.00000 0.00000 0.00001 0.00001 1.91060 A29 1.91071 0.00000 -0.00001 -0.00002 -0.00003 1.91067 A30 1.91056 0.00000 0.00001 0.00001 0.00002 1.91058 D1 1.04550 0.00000 -0.00002 0.00004 0.00002 1.04552 D2 3.13985 0.00000 -0.00002 0.00006 0.00004 3.13989 D3 -1.04905 0.00001 -0.00001 0.00006 0.00006 -1.04900 D4 3.13993 0.00000 -0.00002 0.00003 0.00000 3.13993 D5 -1.04891 0.00000 -0.00002 0.00004 0.00002 -1.04889 D6 1.04538 0.00000 -0.00001 0.00005 0.00004 1.04542 D7 -1.04891 0.00000 -0.00002 0.00003 0.00001 -1.04889 D8 1.04544 0.00000 -0.00002 0.00005 0.00003 1.04548 D9 3.13973 0.00000 0.00000 0.00006 0.00005 3.13978 D10 1.04676 0.00000 0.00000 -0.00001 0.00000 1.04676 D11 -1.04757 0.00000 0.00000 -0.00001 -0.00002 -1.04759 D12 3.14129 0.00000 -0.00001 -0.00002 -0.00003 3.14126 D13 3.14108 0.00000 0.00001 0.00003 0.00004 3.14111 D14 1.04674 0.00000 0.00000 0.00002 0.00003 1.04677 D15 -1.04758 0.00000 0.00000 0.00002 0.00001 -1.04757 D16 -1.04767 0.00000 0.00001 -0.00001 -0.00001 -1.04767 D17 3.14118 0.00000 0.00000 -0.00002 -0.00002 3.14117 D18 1.04686 0.00000 -0.00001 -0.00002 -0.00003 1.04683 D19 1.04688 0.00000 0.00000 -0.00001 -0.00001 1.04687 D20 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D21 -1.04747 0.00000 0.00000 -0.00001 -0.00001 -1.04748 D22 3.14126 0.00000 0.00000 -0.00001 -0.00001 3.14125 D23 -1.04751 0.00000 0.00000 0.00001 0.00001 -1.04749 D24 1.04691 0.00000 0.00000 -0.00001 -0.00001 1.04690 D25 -1.04750 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D26 1.04692 0.00000 0.00000 0.00001 0.00001 1.04693 D27 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D28 1.04704 0.00000 -0.00001 -0.00001 -0.00001 1.04703 D29 -1.04751 0.00000 0.00001 -0.00001 0.00000 -1.04751 D30 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D31 3.14144 0.00000 -0.00001 0.00000 0.00000 3.14143 D32 1.04688 0.00000 0.00001 0.00000 0.00001 1.04689 D33 -1.04746 0.00000 0.00000 0.00000 0.00000 -1.04746 D34 -1.04740 0.00000 0.00000 0.00001 0.00001 -1.04739 D35 3.14124 0.00000 0.00001 0.00001 0.00002 3.14126 D36 1.04689 0.00000 0.00001 0.00001 0.00001 1.04691 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.059363 0.001800 NO RMS Displacement 0.022928 0.001200 NO Predicted change in Energy=-1.523369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046200 1.178548 1.478236 2 1 0 1.141051 1.186745 1.496007 3 1 0 -0.308217 2.214511 1.494057 4 1 0 -0.311126 0.676387 2.383351 5 6 0 0.046174 -1.381882 -0.000001 6 1 0 -0.309352 -1.914026 0.888543 7 1 0 -0.310061 -1.914199 -0.888156 8 1 0 1.141022 -1.401362 -0.000435 9 6 0 -2.367646 0.325116 0.000005 10 1 0 -2.750801 1.350928 0.000299 11 1 0 -2.750913 -0.187485 -0.888495 12 1 0 -2.750911 -0.188001 0.888211 13 6 0 0.046237 1.178503 -1.478227 14 1 0 1.141093 1.188447 -1.494963 15 1 0 -0.309410 0.675152 -2.383343 16 1 0 -0.309833 2.213883 -1.495098 17 15 0 -0.557190 0.325048 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095026 0.000000 3 H 1.095026 1.776706 0.000000 4 H 1.095025 1.776700 1.776704 0.000000 5 C 2.956516 3.167750 3.910479 3.169305 0.000000 6 H 3.168307 3.476703 4.172706 2.990768 1.095028 7 H 3.910475 4.172027 4.766675 4.172995 1.095027 8 H 3.168760 2.989588 4.172330 3.479685 1.095022 9 C 2.956377 3.910420 3.169110 3.167491 2.956411 10 H 3.168159 4.172603 2.990537 3.476486 3.910411 11 H 3.910410 4.766733 4.172878 4.171787 3.168548 12 H 3.168504 4.172135 3.479349 2.989174 3.168273 13 C 2.956463 3.169346 3.167558 3.910449 2.956471 14 H 3.168407 2.990971 3.476716 4.172825 3.168651 15 H 3.910455 4.173119 4.171794 4.766694 3.168303 16 H 3.168500 3.479481 2.989156 4.172081 3.910445 17 P 1.810440 2.421683 2.421619 2.421631 1.810429 6 7 8 9 10 6 H 0.000000 7 H 1.776699 0.000000 8 H 1.776708 1.776708 0.000000 9 C 3.168570 3.168125 3.910432 0.000000 10 H 4.172479 4.172243 4.766696 1.095033 0.000000 11 H 3.478509 2.989866 4.172446 1.095029 1.776702 12 H 2.990046 3.477497 4.172419 1.095029 1.776707 13 C 3.910471 3.168587 3.168301 2.956395 3.168469 14 H 4.172557 3.478574 2.990104 3.910438 4.172416 15 H 4.172419 2.990038 3.477630 3.168471 3.478335 16 H 4.766695 4.172462 4.172409 3.168181 2.989854 17 P 2.421645 2.421598 2.421655 1.810457 2.421645 11 12 13 14 15 11 H 0.000000 12 H 1.776706 0.000000 13 C 3.168242 3.910422 0.000000 14 H 4.172374 4.766741 1.095029 0.000000 15 H 2.989924 4.172412 1.095026 1.776696 0.000000 16 H 3.477558 4.172297 1.095026 1.776713 1.776703 17 P 2.421684 2.421679 1.810441 2.421687 2.421640 16 17 16 H 0.000000 17 P 2.421618 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 1.362512 0.805361 0.879033 2 1 0 1.248302 0.679527 1.960793 3 1 0 2.321894 0.370895 0.579187 4 1 0 1.382592 1.877085 0.655234 5 6 0 -1.571005 0.736118 0.517553 6 1 0 -1.585148 1.807449 0.291418 7 1 0 -2.407536 0.260732 -0.005235 8 1 0 -1.717955 0.607597 1.595032 9 6 0 0.214404 0.227191 -1.783246 10 1 0 1.161083 -0.212360 -2.114443 11 1 0 -0.601767 -0.254481 -2.331831 12 1 0 0.220104 1.292658 -2.035904 13 6 0 -0.005890 -1.768676 0.386607 14 1 0 -0.134537 -1.925386 1.462702 15 1 0 -0.824894 -2.272679 -0.137124 16 1 0 0.938044 -2.231121 0.079660 17 15 0 -0.000021 0.000008 0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3212608 3.3211932 3.3210834 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 263.0423463465 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= 0.969715 -0.080644 0.031881 0.228327 Ang= -28.27 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826827588 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -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 0.001842809 0.002599992 0.004509076 2 1 -0.000922852 -0.000548657 -0.000956603 3 1 -0.000214539 -0.001052873 -0.000951950 4 1 -0.000208342 -0.000301618 -0.001387328 5 6 0.001837784 -0.005210969 0.000000051 6 1 -0.000216440 0.001353784 -0.000432992 7 1 -0.000209754 0.001348348 0.000435481 8 1 -0.000916494 0.001103819 0.000000050 9 6 -0.005523725 0.000005173 0.000001368 10 1 0.001344597 -0.000504411 -0.000001932 11 1 0.001345824 0.000249275 0.000434985 12 1 0.001351910 0.000248273 -0.000433357 13 6 0.001839947 0.002599312 -0.004507665 14 1 -0.000921363 -0.000551555 0.000954802 15 1 -0.000212926 -0.000303202 0.001389488 16 1 -0.000211103 -0.001050327 0.000952703 17 15 -0.000005334 0.000015635 -0.000006177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005523725 RMS 0.001696288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489695 RMS 0.000769970 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= -1.93D-03 DEPred=-1.52D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7482D-01 Trust test= 1.26D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09046 Eigenvalues --- 0.09046 0.09047 0.09047 0.09047 0.09047 Eigenvalues --- 0.09047 0.09047 0.09069 0.09070 0.09070 Eigenvalues --- 0.12557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16655 0.16656 0.29488 Eigenvalues --- 0.36494 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-1.23404741D-04 EMin= 5.52951723D-02 Quartic linear search produced a step of 0.27820. Iteration 1 RMS(Cart)= 0.00477881 RMS(Int)= 0.00007041 Iteration 2 RMS(Cart)= 0.00003806 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06930 -0.00094 -0.00316 0.00003 -0.00314 2.06616 R2 2.06930 -0.00094 -0.00315 0.00002 -0.00313 2.06617 R3 2.06930 -0.00094 -0.00315 0.00003 -0.00313 2.06617 R4 3.42124 0.00148 -0.00289 0.01005 0.00716 3.42839 R5 2.06930 -0.00094 -0.00315 0.00003 -0.00312 2.06618 R6 2.06930 -0.00094 -0.00315 0.00003 -0.00313 2.06617 R7 2.06929 -0.00094 -0.00315 0.00004 -0.00311 2.06618 R8 3.42122 0.00149 -0.00289 0.01006 0.00717 3.42838 R9 2.06931 -0.00094 -0.00316 0.00003 -0.00314 2.06618 R10 2.06930 -0.00094 -0.00316 0.00003 -0.00313 2.06618 R11 2.06931 -0.00094 -0.00316 0.00003 -0.00313 2.06617 R12 3.42127 0.00148 -0.00289 0.01005 0.00715 3.42842 R13 2.06930 -0.00094 -0.00316 0.00003 -0.00313 2.06618 R14 2.06930 -0.00094 -0.00315 0.00002 -0.00313 2.06617 R15 2.06930 -0.00094 -0.00315 0.00003 -0.00312 2.06618 R16 3.42124 0.00148 -0.00289 0.01004 0.00715 3.42839 A1 1.89262 0.00112 0.00682 0.00251 0.00922 1.90183 A2 1.89261 0.00112 0.00682 0.00249 0.00920 1.90181 A3 1.92838 -0.00108 -0.00644 -0.00242 -0.00898 1.91940 A4 1.89261 0.00112 0.00682 0.00250 0.00921 1.90182 A5 1.92829 -0.00108 -0.00643 -0.00240 -0.00895 1.91935 A6 1.92831 -0.00108 -0.00643 -0.00242 -0.00896 1.91935 A7 1.89260 0.00112 0.00681 0.00250 0.00920 1.90180 A8 1.89262 0.00113 0.00682 0.00254 0.00924 1.90186 A9 1.92834 -0.00109 -0.00641 -0.00249 -0.00901 1.91933 A10 1.89262 0.00112 0.00682 0.00250 0.00920 1.90183 A11 1.92828 -0.00107 -0.00643 -0.00236 -0.00890 1.91938 A12 1.92836 -0.00109 -0.00645 -0.00242 -0.00899 1.91937 A13 1.89260 0.00112 0.00683 0.00249 0.00921 1.90180 A14 1.89260 0.00113 0.00683 0.00252 0.00924 1.90185 A15 1.92830 -0.00108 -0.00646 -0.00235 -0.00892 1.91938 A16 1.89261 0.00112 0.00682 0.00251 0.00922 1.90183 A17 1.92836 -0.00108 -0.00644 -0.00241 -0.00896 1.91939 A18 1.92835 -0.00109 -0.00644 -0.00249 -0.00905 1.91930 A19 1.89260 0.00112 0.00682 0.00251 0.00922 1.90182 A20 1.89262 0.00112 0.00682 0.00250 0.00921 1.90183 A21 1.92838 -0.00108 -0.00645 -0.00242 -0.00899 1.91939 A22 1.89261 0.00112 0.00681 0.00252 0.00923 1.90184 A23 1.92832 -0.00109 -0.00642 -0.00246 -0.00900 1.91933 A24 1.92829 -0.00108 -0.00643 -0.00238 -0.00893 1.91936 A25 1.91072 0.00000 0.00000 -0.00005 -0.00005 1.91067 A26 1.91056 0.00000 0.00000 0.00001 0.00001 1.91058 A27 1.91066 0.00000 0.00000 0.00003 0.00003 1.91068 A28 1.91060 0.00000 0.00000 -0.00003 -0.00003 1.91058 A29 1.91067 0.00000 -0.00001 0.00000 0.00000 1.91067 A30 1.91058 0.00000 0.00001 0.00003 0.00004 1.91062 D1 1.04552 0.00000 0.00001 0.00003 0.00004 1.04556 D2 3.13989 0.00000 0.00001 -0.00002 -0.00001 3.13987 D3 -1.04900 0.00000 0.00002 0.00004 0.00006 -1.04894 D4 3.13993 0.00000 0.00000 0.00004 0.00004 3.13997 D5 -1.04889 0.00000 0.00001 -0.00001 -0.00001 -1.04890 D6 1.04542 0.00000 0.00001 0.00005 0.00006 1.04548 D7 -1.04889 0.00000 0.00000 0.00005 0.00005 -1.04884 D8 1.04548 0.00000 0.00001 -0.00001 0.00000 1.04548 D9 3.13978 0.00000 0.00001 0.00006 0.00007 3.13985 D10 1.04676 0.00000 0.00000 0.00001 0.00000 1.04676 D11 -1.04759 0.00000 0.00000 0.00003 0.00003 -1.04756 D12 3.14126 0.00000 -0.00001 0.00001 0.00000 3.14127 D13 3.14111 0.00000 0.00001 -0.00001 0.00000 3.14111 D14 1.04677 0.00000 0.00001 0.00002 0.00002 1.04679 D15 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D16 -1.04767 0.00000 0.00000 0.00002 0.00001 -1.04766 D17 3.14117 0.00000 -0.00001 0.00004 0.00004 3.14121 D18 1.04683 0.00000 -0.00001 0.00002 0.00001 1.04684 D19 1.04687 0.00000 0.00000 0.00004 0.00004 1.04692 D20 3.14131 0.00000 0.00000 -0.00002 -0.00002 3.14129 D21 -1.04748 0.00000 0.00000 -0.00002 -0.00002 -1.04750 D22 3.14125 0.00000 0.00000 0.00007 0.00007 3.14132 D23 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D24 1.04690 0.00000 0.00000 0.00001 0.00000 1.04691 D25 -1.04751 0.00000 0.00000 0.00003 0.00003 -1.04748 D26 1.04693 0.00000 0.00000 -0.00004 -0.00004 1.04689 D27 3.14133 0.00000 0.00000 -0.00003 -0.00004 3.14129 D28 1.04703 0.00000 0.00000 -0.00002 -0.00003 1.04700 D29 -1.04751 0.00000 0.00000 0.00002 0.00002 -1.04749 D30 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 D31 3.14143 0.00000 0.00000 -0.00005 -0.00005 3.14139 D32 1.04689 0.00000 0.00000 -0.00001 0.00000 1.04689 D33 -1.04746 0.00000 0.00000 0.00001 0.00001 -1.04745 D34 -1.04739 0.00000 0.00000 -0.00003 -0.00003 -1.04741 D35 3.14126 0.00000 0.00001 0.00001 0.00002 3.14128 D36 1.04691 0.00000 0.00000 0.00003 0.00003 1.04693 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.011929 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-1.624631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047466 1.180315 1.481331 2 1 0 1.140789 1.183588 1.490557 3 1 0 -0.311071 2.213201 1.488706 4 1 0 -0.313954 0.672278 2.379514 5 6 0 0.047411 -1.385419 -0.000001 6 1 0 -0.312285 -1.908601 0.890150 7 1 0 -0.312907 -1.908889 -0.889728 8 1 0 1.140743 -1.395050 -0.000405 9 6 0 -2.371450 0.325120 -0.000002 10 1 0 -2.744894 1.352741 0.000299 11 1 0 -2.744938 -0.188425 -0.890082 12 1 0 -2.744834 -0.188957 0.889814 13 6 0 0.047511 1.180307 -1.481343 14 1 0 1.140842 1.185301 -1.489537 15 1 0 -0.312262 0.671088 -2.379517 16 1 0 -0.312646 2.212625 -1.489743 17 15 0 -0.557207 0.325089 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093367 0.000000 3 H 1.093370 1.779889 0.000000 4 H 1.093371 1.779877 1.779886 0.000000 5 C 2.962657 3.164970 3.910860 3.166512 0.000000 6 H 3.165489 3.468940 4.165036 2.979790 1.093375 7 H 3.910878 4.164421 4.759052 4.165377 1.093372 8 H 3.165959 2.978648 4.164696 3.471888 1.093374 9 C 2.962577 3.910826 3.166427 3.164791 2.962572 10 H 3.165511 4.165095 2.979806 3.468885 3.910817 11 H 3.910827 4.759069 4.165351 4.164222 3.165794 12 H 3.165713 4.164473 3.471633 2.978273 3.165427 13 C 2.962674 3.166616 3.164907 3.910878 2.962654 14 H 3.165684 2.980095 3.469087 4.165236 3.165898 15 H 3.910865 4.165513 4.164285 4.759032 3.165546 16 H 3.165853 3.471827 2.978449 4.164592 3.910869 17 P 1.814228 2.417026 2.416990 2.416995 1.814222 6 7 8 9 10 6 H 0.000000 7 H 1.779878 0.000000 8 H 1.779919 1.779894 0.000000 9 C 3.165761 3.165440 3.910816 0.000000 10 H 4.164825 4.164725 4.759047 1.093373 0.000000 11 H 3.470739 2.979055 4.164851 1.093373 1.779879 12 H 2.979005 3.469756 4.164716 1.093372 1.779906 13 C 3.910854 3.165918 3.165564 2.962615 3.165837 14 H 4.164939 3.470903 2.979216 3.910859 4.164924 15 H 4.164795 2.979220 3.469917 3.165761 3.470717 16 H 4.759033 4.164961 4.164827 3.165545 2.979170 17 P 2.416971 2.417008 2.417005 1.814243 2.417032 11 12 13 14 15 11 H 0.000000 12 H 1.779896 0.000000 13 C 3.165563 3.910813 0.000000 14 H 4.164824 4.759031 1.093373 0.000000 15 H 2.979109 4.164806 1.093370 1.779886 0.000000 16 H 3.469968 4.164784 1.093374 1.779895 1.779898 17 P 2.417040 2.416970 1.814226 2.417027 2.416972 16 17 16 H 0.000000 17 P 2.417002 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 1.334048 -0.982593 0.739116 2 1 0 1.143942 -1.127806 1.805992 3 1 0 1.391845 -1.959852 0.252207 4 1 0 2.290200 -0.466882 0.615515 5 6 0 -0.085690 1.616498 0.819160 6 1 0 0.862467 2.147299 0.697840 7 1 0 -0.887338 2.215999 0.379363 8 1 0 -0.285081 1.484438 1.886058 9 6 0 0.330428 0.234952 -1.768311 10 1 0 0.384061 -0.734888 -2.270307 11 1 0 -0.469310 0.826339 -2.222342 12 1 0 1.280618 0.758518 -1.904256 13 6 0 -1.578772 -0.868847 0.209988 14 1 0 -1.786032 -1.015098 1.273529 15 1 0 -2.389029 -0.283212 -0.232702 16 1 0 -1.536181 -1.844728 -0.281242 17 15 0 -0.000017 -0.000012 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3156113 3.3155826 3.3154709 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 262.9018920933 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= 0.851755 -0.080904 -0.039472 0.516149 Ang= -63.19 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827005597 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -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 0.000313930 0.000434082 0.000759445 2 1 -0.000024775 -0.000014274 -0.000033960 3 1 -0.000012535 -0.000031961 -0.000029319 4 1 -0.000007272 -0.000012175 -0.000041964 5 6 0.000306475 -0.000885945 0.000008504 6 1 -0.000005300 0.000046540 -0.000013583 7 1 -0.000007214 0.000043234 0.000010617 8 1 -0.000029077 0.000028407 0.000006834 9 6 -0.000932475 0.000005171 -0.000000778 10 1 0.000045840 -0.000016626 0.000002982 11 1 0.000045078 0.000007141 0.000012838 12 1 0.000039182 0.000010620 -0.000013716 13 6 0.000316665 0.000427374 -0.000753481 14 1 -0.000032739 -0.000015740 0.000031164 15 1 -0.000008426 -0.000010492 0.000043596 16 1 -0.000006068 -0.000032483 0.000027840 17 15 -0.000001288 0.000017127 -0.000017019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932475 RMS 0.000261527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812151 RMS 0.000178685 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= -1.78D-04 DEPred=-1.62D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.4270D+00 1.4410D-01 Trust test= 1.10D+00 RLast= 4.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09069 Eigenvalues --- 0.09070 0.09070 0.09110 0.09110 0.09110 Eigenvalues --- 0.09110 0.09110 0.09110 0.09110 0.09110 Eigenvalues --- 0.11789 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16655 0.16656 0.29425 Eigenvalues --- 0.36644 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.36060580D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11109 -0.11109 Iteration 1 RMS(Cart)= 0.00099407 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06616 -0.00003 -0.00035 0.00017 -0.00017 2.06599 R2 2.06617 -0.00003 -0.00035 0.00017 -0.00018 2.06599 R3 2.06617 -0.00003 -0.00035 0.00017 -0.00018 2.06600 R4 3.42839 0.00080 0.00080 0.00253 0.00332 3.43172 R5 2.06618 -0.00003 -0.00035 0.00015 -0.00020 2.06598 R6 2.06617 -0.00003 -0.00035 0.00017 -0.00018 2.06600 R7 2.06618 -0.00003 -0.00035 0.00016 -0.00018 2.06600 R8 3.42838 0.00081 0.00080 0.00254 0.00334 3.43172 R9 2.06618 -0.00003 -0.00035 0.00015 -0.00020 2.06598 R10 2.06618 -0.00003 -0.00035 0.00016 -0.00018 2.06599 R11 2.06617 -0.00003 -0.00035 0.00016 -0.00018 2.06599 R12 3.42842 0.00080 0.00079 0.00253 0.00333 3.43175 R13 2.06618 -0.00003 -0.00035 0.00015 -0.00020 2.06598 R14 2.06617 -0.00003 -0.00035 0.00016 -0.00018 2.06599 R15 2.06618 -0.00003 -0.00035 0.00017 -0.00018 2.06600 R16 3.42839 0.00080 0.00079 0.00252 0.00332 3.43171 A1 1.90183 0.00004 0.00102 -0.00019 0.00083 1.90266 A2 1.90181 0.00004 0.00102 -0.00018 0.00084 1.90265 A3 1.91940 -0.00004 -0.00100 0.00020 -0.00081 1.91859 A4 1.90182 0.00004 0.00102 -0.00021 0.00081 1.90263 A5 1.91935 -0.00004 -0.00099 0.00018 -0.00082 1.91853 A6 1.91935 -0.00004 -0.00100 0.00019 -0.00081 1.91854 A7 1.90180 0.00004 0.00102 -0.00018 0.00084 1.90264 A8 1.90186 0.00003 0.00103 -0.00024 0.00078 1.90264 A9 1.91933 -0.00004 -0.00100 0.00018 -0.00083 1.91850 A10 1.90183 0.00003 0.00102 -0.00020 0.00081 1.90264 A11 1.91938 -0.00004 -0.00099 0.00018 -0.00082 1.91856 A12 1.91937 -0.00003 -0.00100 0.00025 -0.00075 1.91862 A13 1.90180 0.00004 0.00102 -0.00017 0.00085 1.90265 A14 1.90185 0.00003 0.00103 -0.00022 0.00080 1.90265 A15 1.91938 -0.00004 -0.00099 0.00018 -0.00082 1.91856 A16 1.90183 0.00004 0.00102 -0.00020 0.00082 1.90265 A17 1.91939 -0.00004 -0.00100 0.00017 -0.00083 1.91856 A18 1.91930 -0.00003 -0.00101 0.00023 -0.00078 1.91853 A19 1.90182 0.00004 0.00102 -0.00018 0.00083 1.90265 A20 1.90183 0.00003 0.00102 -0.00022 0.00080 1.90263 A21 1.91939 -0.00003 -0.00100 0.00022 -0.00079 1.91861 A22 1.90184 0.00003 0.00102 -0.00022 0.00080 1.90264 A23 1.91933 -0.00004 -0.00100 0.00019 -0.00081 1.91851 A24 1.91936 -0.00003 -0.00099 0.00020 -0.00080 1.91856 A25 1.91067 0.00000 -0.00001 -0.00003 -0.00004 1.91063 A26 1.91058 0.00000 0.00000 0.00000 0.00000 1.91058 A27 1.91068 0.00000 0.00000 0.00001 0.00002 1.91070 A28 1.91058 0.00000 0.00000 0.00000 -0.00001 1.91057 A29 1.91067 0.00000 0.00000 0.00004 0.00003 1.91071 A30 1.91062 0.00000 0.00000 -0.00001 0.00000 1.91061 D1 1.04556 0.00000 0.00000 0.00008 0.00008 1.04564 D2 3.13987 0.00000 0.00000 0.00005 0.00005 3.13992 D3 -1.04894 0.00000 0.00001 0.00005 0.00005 -1.04889 D4 3.13997 0.00001 0.00000 0.00008 0.00009 3.14006 D5 -1.04890 0.00000 0.00000 0.00006 0.00005 -1.04884 D6 1.04548 0.00000 0.00001 0.00005 0.00006 1.04554 D7 -1.04884 0.00000 0.00001 0.00006 0.00007 -1.04877 D8 1.04548 0.00000 0.00000 0.00003 0.00003 1.04551 D9 3.13985 0.00000 0.00001 0.00003 0.00004 3.13989 D10 1.04676 0.00000 0.00000 0.00000 0.00000 1.04676 D11 -1.04756 0.00000 0.00000 0.00002 0.00003 -1.04753 D12 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D13 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D14 1.04679 0.00000 0.00000 0.00003 0.00003 1.04683 D15 -1.04757 0.00000 0.00000 0.00002 0.00002 -1.04755 D16 -1.04766 0.00000 0.00000 0.00002 0.00003 -1.04764 D17 3.14121 0.00000 0.00000 0.00005 0.00006 3.14126 D18 1.04684 0.00000 0.00000 0.00004 0.00004 1.04689 D19 1.04692 0.00000 0.00000 0.00000 0.00001 1.04692 D20 3.14129 0.00000 0.00000 -0.00004 -0.00005 3.14125 D21 -1.04750 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D22 3.14132 0.00000 0.00001 0.00001 0.00002 3.14134 D23 -1.04749 0.00000 0.00000 -0.00004 -0.00004 -1.04753 D24 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D25 -1.04748 0.00000 0.00000 0.00002 0.00002 -1.04746 D26 1.04689 0.00000 0.00000 -0.00003 -0.00003 1.04686 D27 3.14129 0.00000 0.00000 0.00001 0.00000 3.14129 D28 1.04700 0.00000 0.00000 -0.00002 -0.00003 1.04698 D29 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D30 3.14135 0.00000 0.00000 -0.00003 -0.00002 3.14133 D31 3.14139 0.00000 -0.00001 0.00000 0.00000 3.14138 D32 1.04689 0.00000 0.00000 0.00001 0.00001 1.04690 D33 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D34 -1.04741 0.00000 0.00000 -0.00002 -0.00002 -1.04743 D35 3.14128 0.00000 0.00000 -0.00001 -0.00001 3.14127 D36 1.04693 0.00000 0.00000 -0.00002 -0.00002 1.04692 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.003308 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-5.719978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048065 1.181123 1.482763 2 1 0 1.141303 1.184000 1.491197 3 1 0 -0.310913 2.213762 1.489417 4 1 0 -0.313714 0.672491 2.380353 5 6 0 0.047999 -1.387078 0.000027 6 1 0 -0.312112 -1.909440 0.890364 7 1 0 -0.312691 -1.909779 -0.889886 8 1 0 1.141241 -1.395897 -0.000326 9 6 0 -2.373200 0.325127 -0.000012 10 1 0 -2.745769 1.352956 0.000308 11 1 0 -2.745808 -0.188522 -0.890280 12 1 0 -2.745748 -0.189052 0.889976 13 6 0 0.048090 1.181153 -1.482797 14 1 0 1.141322 1.185741 -1.490244 15 1 0 -0.312082 0.671391 -2.380386 16 1 0 -0.312467 2.213238 -1.490439 17 15 0 -0.557198 0.325099 -0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093275 0.000000 3 H 1.093276 1.780265 0.000000 4 H 1.093278 1.780257 1.780250 0.000000 5 C 2.965496 3.166914 3.913202 3.168377 0.000000 6 H 3.167372 3.470272 4.166492 2.981013 1.093271 7 H 3.913219 4.165947 4.760742 4.166843 1.093278 8 H 3.167904 2.980017 4.166259 3.473147 1.093278 9 C 2.965446 3.913195 3.168338 3.166746 2.965443 10 H 3.167445 4.166608 2.981100 3.470236 3.913173 11 H 3.913181 4.760765 4.166850 4.165749 3.167734 12 H 3.167675 4.166042 3.472933 2.979642 3.167380 13 C 2.965560 3.168558 3.166894 3.913255 2.965566 14 H 3.167650 2.981441 3.470474 4.166782 3.167911 15 H 3.913240 4.167043 4.165847 4.760739 3.167541 16 H 3.167834 3.473173 2.979856 4.166164 3.913272 17 P 1.815987 2.417930 2.417885 2.417894 1.815988 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780256 0.000000 9 C 3.167672 3.167393 3.913211 0.000000 10 H 4.166307 4.166263 4.760781 1.093270 0.000000 11 H 3.472050 2.980400 4.166404 1.093275 1.780253 12 H 2.980322 3.471106 4.166269 1.093275 1.780252 13 C 3.913235 3.167896 3.167631 2.965481 3.167769 14 H 4.166523 3.472294 2.980723 3.913223 4.166435 15 H 4.166353 2.980609 3.471385 3.167694 3.472040 16 H 4.760745 4.166525 4.166480 3.167483 2.980498 17 P 2.417858 2.417911 2.417958 1.816002 2.417919 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 C 3.167484 3.913188 0.000000 14 H 4.166334 4.760758 1.093268 0.000000 15 H 2.980418 4.166336 1.093273 1.780250 0.000000 16 H 3.471281 4.166320 1.093279 1.780240 1.780252 17 P 2.417925 2.417896 1.815981 2.417933 2.417865 16 17 16 H 0.000000 17 P 2.417905 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 0.744995 -1.537684 0.615091 2 1 0 0.685582 -1.570075 1.706269 3 1 0 0.213316 -2.399832 0.203667 4 1 0 1.794666 -1.589595 0.313838 5 6 0 0.890239 1.423239 0.692598 6 1 0 1.941154 1.386752 0.393449 7 1 0 0.447796 2.353546 0.326497 8 1 0 0.829781 1.405434 1.784058 9 6 0 0.107835 0.042153 -1.812257 10 1 0 -0.425749 -0.812203 -2.237231 11 1 0 -0.339095 0.965332 -2.190733 12 1 0 1.154768 -0.000724 -2.124253 13 6 0 -1.743037 0.072290 0.504518 14 1 0 -1.816698 0.047084 1.595010 15 1 0 -2.198950 0.995891 0.137979 16 1 0 -2.286315 -0.781595 0.091013 17 15 0 -0.000030 0.000000 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104424 3.3103478 3.3102597 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 262.7266368257 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= 0.959864 0.018909 -0.080476 0.268004 Ang= 32.58 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009890 A.U. after 8 cycles NFock= 8 Conv=0.46D-09 -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 0.000037031 0.000052182 0.000083751 2 1 0.000014602 0.000013810 0.000010246 3 1 0.000002994 0.000013001 0.000017437 4 1 0.000005950 0.000002640 0.000017557 5 6 0.000036219 -0.000098975 -0.000003155 6 1 0.000000708 -0.000022969 0.000006921 7 1 0.000004175 -0.000018428 -0.000004075 8 1 0.000011149 -0.000014072 -0.000000282 9 6 -0.000090289 0.000001897 -0.000004973 10 1 -0.000017430 0.000009441 -0.000001539 11 1 -0.000018761 -0.000000712 -0.000006509 12 1 -0.000020954 -0.000004159 0.000005656 13 6 0.000040915 0.000050308 -0.000091086 14 1 0.000014882 0.000006342 -0.000007140 15 1 0.000007048 0.000006455 -0.000023773 16 1 0.000006046 0.000014541 -0.000015150 17 15 -0.000034287 -0.000011302 0.000016115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098975 RMS 0.000031252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171548 RMS 0.000037269 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= -4.29D-06 DEPred=-5.72D-06 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-03 DXNew= 1.4270D+00 2.3333D-02 Trust test= 7.51D-01 RLast= 7.78D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05527 0.05530 0.05530 0.05530 0.09064 Eigenvalues --- 0.09070 0.09071 0.09115 0.09115 0.09115 Eigenvalues --- 0.09116 0.09116 0.09116 0.09116 0.09116 Eigenvalues --- 0.12163 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16655 0.16658 0.24384 Eigenvalues --- 0.36796 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.87535 0.87536 0.87542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.34066970D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28112 -0.30963 0.02852 Iteration 1 RMS(Cart)= 0.00035811 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00002 0.00004 0.00000 0.00004 2.06603 R2 2.06599 0.00001 0.00004 -0.00001 0.00003 2.06602 R3 2.06600 0.00001 0.00004 -0.00001 0.00003 2.06602 R4 3.43172 0.00016 0.00073 0.00001 0.00074 3.43246 R5 2.06598 0.00002 0.00003 0.00001 0.00004 2.06603 R6 2.06600 0.00001 0.00004 -0.00001 0.00003 2.06602 R7 2.06600 0.00001 0.00004 -0.00001 0.00003 2.06603 R8 3.43172 0.00016 0.00073 0.00000 0.00074 3.43246 R9 2.06598 0.00001 0.00003 0.00000 0.00004 2.06602 R10 2.06599 0.00001 0.00004 -0.00001 0.00003 2.06602 R11 2.06599 0.00001 0.00004 0.00000 0.00004 2.06603 R12 3.43175 0.00015 0.00073 -0.00002 0.00072 3.43246 R13 2.06598 0.00001 0.00003 0.00000 0.00004 2.06601 R14 2.06599 0.00001 0.00004 0.00000 0.00004 2.06603 R15 2.06600 0.00001 0.00004 -0.00001 0.00003 2.06603 R16 3.43171 0.00017 0.00073 0.00002 0.00075 3.43246 A1 1.90266 -0.00002 -0.00003 -0.00003 -0.00006 1.90260 A2 1.90265 -0.00001 -0.00003 0.00001 -0.00002 1.90263 A3 1.91859 0.00001 0.00003 -0.00001 0.00002 1.91861 A4 1.90263 -0.00002 -0.00003 0.00000 -0.00003 1.90260 A5 1.91853 0.00002 0.00003 0.00003 0.00006 1.91859 A6 1.91854 0.00002 0.00003 0.00000 0.00003 1.91857 A7 1.90264 -0.00002 -0.00003 -0.00002 -0.00004 1.90260 A8 1.90264 -0.00002 -0.00004 0.00002 -0.00002 1.90262 A9 1.91850 0.00002 0.00002 0.00004 0.00007 1.91857 A10 1.90264 -0.00002 -0.00003 0.00000 -0.00003 1.90261 A11 1.91856 0.00002 0.00002 0.00001 0.00003 1.91860 A12 1.91862 0.00001 0.00005 -0.00005 -0.00001 1.91862 A13 1.90265 -0.00002 -0.00002 -0.00001 -0.00003 1.90262 A14 1.90265 -0.00002 -0.00004 0.00002 -0.00002 1.90263 A15 1.91856 0.00001 0.00002 -0.00002 0.00001 1.91857 A16 1.90265 -0.00002 -0.00003 0.00000 -0.00003 1.90262 A17 1.91856 0.00002 0.00002 0.00001 0.00004 1.91860 A18 1.91853 0.00002 0.00004 0.00000 0.00004 1.91857 A19 1.90265 -0.00002 -0.00003 0.00000 -0.00003 1.90262 A20 1.90263 -0.00001 -0.00004 0.00000 -0.00003 1.90259 A21 1.91861 0.00001 0.00004 -0.00009 -0.00005 1.91855 A22 1.90264 -0.00002 -0.00004 -0.00001 -0.00005 1.90259 A23 1.91851 0.00002 0.00003 0.00008 0.00011 1.91862 A24 1.91856 0.00002 0.00003 0.00002 0.00005 1.91862 A25 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91065 A26 1.91058 0.00000 0.00000 0.00005 0.00005 1.91062 A27 1.91070 -0.00001 0.00000 -0.00009 -0.00008 1.91062 A28 1.91057 0.00000 0.00000 0.00003 0.00003 1.91060 A29 1.91071 0.00000 0.00001 -0.00005 -0.00004 1.91066 A30 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 D1 1.04564 0.00000 0.00002 0.00001 0.00003 1.04567 D2 3.13992 0.00000 0.00001 0.00009 0.00010 3.14003 D3 -1.04889 0.00001 0.00001 0.00011 0.00013 -1.04876 D4 3.14006 0.00000 0.00002 -0.00002 0.00000 3.14006 D5 -1.04884 0.00000 0.00002 0.00006 0.00008 -1.04876 D6 1.04554 0.00001 0.00001 0.00008 0.00010 1.04563 D7 -1.04877 0.00000 0.00002 0.00000 0.00002 -1.04875 D8 1.04551 0.00000 0.00001 0.00008 0.00009 1.04561 D9 3.13989 0.00001 0.00001 0.00011 0.00012 3.14001 D10 1.04676 0.00001 0.00000 0.00007 0.00007 1.04683 D11 -1.04753 0.00000 0.00001 -0.00002 -0.00001 -1.04754 D12 3.14128 0.00000 0.00000 -0.00005 -0.00005 3.14123 D13 3.14112 0.00001 0.00000 0.00008 0.00008 3.14120 D14 1.04683 0.00000 0.00001 -0.00001 0.00000 1.04683 D15 -1.04755 0.00000 0.00001 -0.00004 -0.00003 -1.04758 D16 -1.04764 0.00000 0.00001 0.00005 0.00006 -1.04758 D17 3.14126 0.00000 0.00001 -0.00004 -0.00002 3.14124 D18 1.04689 0.00000 0.00001 -0.00007 -0.00006 1.04683 D19 1.04692 0.00000 0.00000 -0.00004 -0.00004 1.04688 D20 3.14125 0.00000 -0.00001 0.00004 0.00002 3.14127 D21 -1.04751 0.00000 0.00000 0.00001 0.00001 -1.04750 D22 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D23 -1.04753 0.00000 -0.00001 0.00002 0.00001 -1.04752 D24 1.04691 0.00000 0.00000 0.00000 0.00000 1.04690 D25 -1.04746 0.00000 0.00000 -0.00005 -0.00005 -1.04751 D26 1.04686 0.00000 -0.00001 0.00003 0.00002 1.04688 D27 3.14129 0.00000 0.00000 0.00000 0.00001 3.14130 D28 1.04698 0.00000 -0.00001 -0.00005 -0.00006 1.04692 D29 -1.04751 0.00000 0.00000 0.00001 0.00000 -1.04750 D30 3.14133 0.00000 -0.00001 -0.00002 -0.00003 3.14130 D31 3.14138 0.00000 0.00000 -0.00006 -0.00006 3.14133 D32 1.04690 0.00000 0.00000 0.00000 0.00000 1.04691 D33 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D34 -1.04743 0.00000 0.00000 -0.00001 -0.00002 -1.04745 D35 3.14127 0.00000 0.00000 0.00005 0.00004 3.14131 D36 1.04692 0.00000 -0.00001 0.00002 0.00001 1.04693 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.424563D-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) 1.816 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.816 -DE/DX = 0.0002 ! ! 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) 1.816 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.816 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.0145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0136 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9271 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0128 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9237 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9242 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0132 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0132 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9219 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0132 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9255 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9289 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0138 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0137 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9256 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0137 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9257 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9236 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0139 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0125 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9281 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0132 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9228 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9255 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4679 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4751 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4677 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4753 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4701 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9106 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9043 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0968 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9122 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0941 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9048 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0901 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9036 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9025 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9749 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0189 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9821 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9727 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9789 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0201 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0251 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9811 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9822 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9843 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9801 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0177 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9853 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0189 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9833 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0152 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9807 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9828 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9873 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0176 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9849 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9881 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9832 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0143 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0136 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9815 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048065 1.181123 1.482763 2 1 0 1.141303 1.184000 1.491197 3 1 0 -0.310913 2.213762 1.489417 4 1 0 -0.313714 0.672491 2.380353 5 6 0 0.047999 -1.387078 0.000027 6 1 0 -0.312112 -1.909440 0.890364 7 1 0 -0.312691 -1.909779 -0.889886 8 1 0 1.141241 -1.395897 -0.000326 9 6 0 -2.373200 0.325127 -0.000012 10 1 0 -2.745769 1.352956 0.000308 11 1 0 -2.745808 -0.188522 -0.890280 12 1 0 -2.745748 -0.189052 0.889976 13 6 0 0.048090 1.181153 -1.482797 14 1 0 1.141322 1.185741 -1.490244 15 1 0 -0.312082 0.671391 -2.380386 16 1 0 -0.312467 2.213238 -1.490439 17 15 0 -0.557198 0.325099 -0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093275 0.000000 3 H 1.093276 1.780265 0.000000 4 H 1.093278 1.780257 1.780250 0.000000 5 C 2.965496 3.166914 3.913202 3.168377 0.000000 6 H 3.167372 3.470272 4.166492 2.981013 1.093271 7 H 3.913219 4.165947 4.760742 4.166843 1.093278 8 H 3.167904 2.980017 4.166259 3.473147 1.093278 9 C 2.965446 3.913195 3.168338 3.166746 2.965443 10 H 3.167445 4.166608 2.981100 3.470236 3.913173 11 H 3.913181 4.760765 4.166850 4.165749 3.167734 12 H 3.167675 4.166042 3.472933 2.979642 3.167380 13 C 2.965560 3.168558 3.166894 3.913255 2.965566 14 H 3.167650 2.981441 3.470474 4.166782 3.167911 15 H 3.913240 4.167043 4.165847 4.760739 3.167541 16 H 3.167834 3.473173 2.979856 4.166164 3.913272 17 P 1.815987 2.417930 2.417885 2.417894 1.815988 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780256 0.000000 9 C 3.167672 3.167393 3.913211 0.000000 10 H 4.166307 4.166263 4.760781 1.093270 0.000000 11 H 3.472050 2.980400 4.166404 1.093275 1.780253 12 H 2.980322 3.471106 4.166269 1.093275 1.780252 13 C 3.913235 3.167896 3.167631 2.965481 3.167769 14 H 4.166523 3.472294 2.980723 3.913223 4.166435 15 H 4.166353 2.980609 3.471385 3.167694 3.472040 16 H 4.760745 4.166525 4.166480 3.167483 2.980498 17 P 2.417858 2.417911 2.417958 1.816002 2.417919 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 C 3.167484 3.913188 0.000000 14 H 4.166334 4.760758 1.093268 0.000000 15 H 2.980418 4.166336 1.093273 1.780250 0.000000 16 H 3.471281 4.166320 1.093279 1.780240 1.780252 17 P 2.417925 2.417896 1.815981 2.417933 2.417865 16 17 16 H 0.000000 17 P 2.417905 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 0.744995 -1.537684 0.615091 2 1 0 0.685582 -1.570075 1.706269 3 1 0 0.213316 -2.399832 0.203667 4 1 0 1.794666 -1.589595 0.313838 5 6 0 0.890239 1.423239 0.692598 6 1 0 1.941154 1.386752 0.393449 7 1 0 0.447796 2.353546 0.326497 8 1 0 0.829781 1.405434 1.784058 9 6 0 0.107835 0.042153 -1.812257 10 1 0 -0.425749 -0.812203 -2.237231 11 1 0 -0.339095 0.965332 -2.190733 12 1 0 1.154768 -0.000724 -2.124253 13 6 0 -1.743037 0.072290 0.504518 14 1 0 -1.816698 0.047084 1.595010 15 1 0 -2.198950 0.995891 0.137979 16 1 0 -2.286315 -0.781595 0.091013 17 15 0 -0.000030 0.000000 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104424 3.3103478 3.3102597 ********************************************************************** 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 -- -77.34279 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99288 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89090 -0.73299 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60231 -0.60231 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53932 -0.53931 -0.53931 Alpha virt. eigenvalues -- -0.10997 -0.10996 -0.10995 -0.10157 -0.05072 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03827 -0.03827 -0.03826 Alpha virt. eigenvalues -- 0.00641 0.00641 0.00641 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19727 0.19727 0.19728 0.24765 Alpha virt. eigenvalues -- 0.24765 0.29675 0.43578 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46732 0.46733 0.46733 0.47411 0.56959 Alpha virt. eigenvalues -- 0.56959 0.57699 0.57701 0.57703 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69733 0.69733 0.69733 Alpha virt. eigenvalues -- 0.71103 0.71641 0.71642 0.71642 0.74116 Alpha virt. eigenvalues -- 0.74116 0.81631 0.81631 0.81632 1.09580 Alpha virt. eigenvalues -- 1.09583 1.09586 1.22826 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23831 1.30737 1.30737 1.50588 1.50595 Alpha virt. eigenvalues -- 1.50599 1.75139 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87436 1.87436 1.88003 1.88004 Alpha virt. eigenvalues -- 1.88004 1.93271 1.93272 1.93272 1.96568 Alpha virt. eigenvalues -- 1.96568 1.96568 2.14687 2.14689 2.14689 Alpha virt. eigenvalues -- 2.19130 2.19130 2.19131 2.19428 2.19428 Alpha virt. eigenvalues -- 2.41965 2.47506 2.47506 2.47506 2.61140 Alpha virt. eigenvalues -- 2.61140 2.65370 2.65371 2.65371 2.67395 Alpha virt. eigenvalues -- 2.67396 2.67396 2.95841 3.00664 3.00665 Alpha virt. eigenvalues -- 3.00666 3.22461 3.22461 3.22461 3.24341 Alpha virt. eigenvalues -- 3.24342 3.25155 3.25155 3.25156 3.34983 Alpha virt. eigenvalues -- 4.26254 4.27354 4.27355 4.27355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135743 0.377521 0.377518 0.377516 -0.032310 -0.001799 2 H 0.377521 0.484036 -0.016349 -0.016350 -0.001803 -0.000138 3 H 0.377518 -0.016349 0.484043 -0.016352 0.001671 0.000006 4 H 0.377516 -0.016350 -0.016352 0.484042 -0.001795 0.000785 5 C -0.032310 -0.001803 0.001671 -0.001795 5.135746 0.377518 6 H -0.001799 -0.000138 0.000006 0.000785 0.377518 0.484044 7 H 0.001671 0.000006 -0.000029 0.000006 0.377518 -0.016351 8 H -0.001799 0.000787 0.000006 -0.000137 0.377519 -0.016351 9 C -0.032312 0.001671 -0.001795 -0.001804 -0.032312 -0.001799 10 H -0.001798 0.000006 0.000785 -0.000138 0.001671 0.000006 11 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 -0.000137 12 H -0.001800 0.000006 -0.000137 0.000788 -0.001800 0.000786 13 C -0.032306 -0.001794 -0.001804 0.001671 -0.032306 0.001671 14 H -0.001797 0.000784 -0.000138 0.000006 -0.001798 0.000006 15 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 0.000006 16 H -0.001800 -0.000137 0.000787 0.000006 0.001671 -0.000029 17 P 0.345373 -0.021443 -0.021441 -0.021437 0.345374 -0.021440 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032312 -0.001798 0.001671 -0.001800 2 H 0.000006 0.000787 0.001671 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001804 -0.000138 0.000006 0.000788 5 C 0.377518 0.377519 -0.032312 0.001671 -0.001799 -0.001800 6 H -0.016351 -0.016351 -0.001799 0.000006 -0.000137 0.000786 7 H 0.484042 -0.016350 -0.001799 0.000006 0.000786 -0.000138 8 H -0.016350 0.484036 0.001671 -0.000029 0.000006 0.000006 9 C -0.001799 0.001671 5.135747 0.377522 0.377520 0.377516 10 H 0.000006 -0.000029 0.377522 0.484042 -0.016350 -0.016351 11 H 0.000786 0.000006 0.377520 -0.016350 0.484044 -0.016351 12 H -0.000138 0.000006 0.377516 -0.016351 -0.016351 0.484048 13 C -0.001799 -0.001799 -0.032310 -0.001798 -0.001799 0.001671 14 H -0.000137 0.000786 0.001671 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001800 -0.000137 0.000786 0.000006 16 H 0.000006 0.000006 -0.001800 0.000786 -0.000138 0.000006 17 P -0.021440 -0.021440 0.345374 -0.021443 -0.021442 -0.021438 13 14 15 16 17 1 C -0.032306 -0.001797 0.001671 -0.001800 0.345373 2 H -0.001794 0.000784 0.000006 -0.000137 -0.021443 3 H -0.001804 -0.000138 0.000006 0.000787 -0.021441 4 H 0.001671 0.000006 -0.000029 0.000006 -0.021437 5 C -0.032306 -0.001798 -0.001799 0.001671 0.345374 6 H 0.001671 0.000006 0.000006 -0.000029 -0.021440 7 H -0.001799 -0.000137 0.000786 0.000006 -0.021440 8 H -0.001799 0.000786 -0.000138 0.000006 -0.021440 9 C -0.032310 0.001671 -0.001800 -0.001800 0.345374 10 H -0.001798 0.000006 -0.000137 0.000786 -0.021443 11 H -0.001799 0.000006 0.000786 -0.000138 -0.021442 12 H 0.001671 -0.000029 0.000006 0.000006 -0.021438 13 C 5.135746 0.377523 0.377517 0.377515 0.345374 14 H 0.377523 0.484030 -0.016349 -0.016351 -0.021442 15 H 0.377517 -0.016349 0.484039 -0.016351 -0.021440 16 H 0.377515 -0.016351 -0.016351 0.484037 -0.021436 17 P 0.345374 -0.021442 -0.021440 -0.021436 13.150548 Mulliken charges: 1 1 C -0.510963 2 H 0.193221 3 H 0.193217 4 H 0.193218 5 C -0.510966 6 H 0.193219 7 H 0.193218 8 H 0.193220 9 C -0.510961 10 H 0.193216 11 H 0.193214 12 H 0.193212 13 C -0.510976 14 H 0.193226 15 H 0.193222 16 H 0.193222 17 P 0.725240 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068693 5 C 0.068691 9 C 0.068682 13 C 0.068695 17 P 0.725240 Electronic spatial extent (au): = 602.9069 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2655 YY= -31.2660 ZZ= -31.2665 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0000 ZZ= -0.0005 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7935 YYY= -0.3224 ZZZ= -2.2528 XYY= 1.5244 XXY= 0.2102 XXZ= 1.0292 XZZ= 0.2679 YZZ= 0.1123 YYZ= 1.2256 XYZ= 0.0439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.7544 YYYY= -234.8916 ZZZZ= -231.1352 XXXY= -0.0358 XXXZ= -4.7284 YYYX= -0.3451 YYYZ= -0.5904 ZZZX= -0.9621 ZZZY= -0.3064 XXYY= -79.0233 XXZZ= -82.7669 YYZZ= -81.6182 XXYZ= 0.8975 YYXZ= 5.6904 ZZXY= 0.3813 N-N= 2.627266368257D+02 E-N=-1.693671789866D+03 KE= 4.978567391208D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\13 -Dec-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\[P(CH3)4]+ Optimisation\\1,1\C,0.0480646818,1.18 1122925,1.4827630246\H,1.1413030518,1.1839997031,1.4911965752\H,-0.310 9127372,2.213761605,1.4894167173\H,-0.3137141968,0.6724913329,2.380352 6128\C,0.0479985264,-1.3870781325,0.0000265924\H,-0.3121122233,-1.9094 39982,0.8903640347\H,-0.3126910536,-1.9097787886,-0.889885714\H,1.1412 407937,-1.3958967572,-0.0003255229\C,-2.3732000564,0.3251274685,-0.000 0119006\H,-2.745768874,1.3529556197,0.0003077642\H,-2.7458084422,-0.18 85221825,-0.8902800735\H,-2.7457481806,-0.1890516015,0.889975884\C,0.0 48089658,1.1811533707,-1.4827970695\H,1.1413224647,1.1857407815,-1.490 243854\H,-0.312081621,0.67139116,-2.3803857077\H,-0.3124673527,2.21323 7733,-1.4904386614\P,-0.5571979185,0.3250986149,-0.00003462\\Version=E S64L-G09RevD.01\State=1-A\HF=-500.8270099\RMSD=4.598e-10\RMSF=3.125e-0 5\Dipole=0.0000583,0.0000149,-0.000032\Quadrupole=-0.0003607,0.0001083 ,0.0002524,0.0000124,-0.0000655,-0.0001797\PG=C01 [X(C4H12P1)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 12 minutes 7.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 12:10:22 2014.