Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86314/Gau-20658.inp" -scrdir="/home/scan-user-1/run/86314/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20659. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341149.cx1b/rwf -------------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.29387 0.63297 1.52237 H 1.38715 0.63121 1.51921 H -0.0711 1.66349 1.52109 H -0.07124 0.11549 2.41349 C 0.29343 -2.00334 0.00002 H -0.07153 -2.517 0.89347 H -0.07164 -2.51705 -0.89336 H 1.38664 -1.99972 -0.00005 C -2.19331 -0.24588 -0.00002 H -2.55614 0.78542 0.00003 H -2.55497 -0.76175 -0.89348 H -2.55498 -0.76183 0.89339 C 0.2939 0.63295 -1.52237 H 1.38717 0.63286 -1.51824 H -0.06963 0.11434 -2.41348 H -0.07265 1.66291 -1.52207 P -0.32876 -0.24537 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0932 estimate D2E/DX2 ! ! R3 R(1,4) 1.0932 estimate D2E/DX2 ! ! R4 R(1,17) 1.8646 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0932 estimate D2E/DX2 ! ! R8 R(5,17) 1.8648 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0932 estimate D2E/DX2 ! ! R11 R(9,12) 1.0932 estimate D2E/DX2 ! ! R12 R(9,17) 1.8646 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0932 estimate D2E/DX2 ! ! R15 R(13,16) 1.0932 estimate D2E/DX2 ! ! R16 R(13,17) 1.8646 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5941 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6069 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.3174 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6118 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.366 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.3301 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.6059 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.5983 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.3621 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.5984 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.3618 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.2999 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.5951 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.595 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.3666 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.6176 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.3262 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.3259 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.607 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.5943 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.3179 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.6116 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.3297 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.3658 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4296 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.5154 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4632 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4742 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4296 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.5152 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9836 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9888 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9351 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9758 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0189 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0571 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0025 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0027 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9212 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0104 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.02 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9497 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9582 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0113 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0189 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.974 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9956 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9654 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0191 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.997 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0252 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -179.9818 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0039 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9739 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -59.9798 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9981 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9759 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.8284 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0903 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9046 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.8146 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8959 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1092 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.1643 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.917 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9119 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 0.293874 0.632966 1.522369 2 1 0 1.387149 0.631205 1.519209 3 1 0 -0.071095 1.663487 1.521092 4 1 0 -0.071240 0.115485 2.413485 5 6 0 0.293429 -2.003343 0.000017 6 1 0 -0.071529 -2.517001 0.893466 7 1 0 -0.071641 -2.517051 -0.893357 8 1 0 1.386644 -1.999715 -0.000051 9 6 0 -2.193314 -0.245884 -0.000018 10 1 0 -2.556135 0.785415 0.000026 11 1 0 -2.554967 -0.761749 -0.893481 12 1 0 -2.554981 -0.761830 0.893393 13 6 0 0.293900 0.632947 -1.522367 14 1 0 1.387173 0.632856 -1.518236 15 1 0 -0.069634 0.114343 -2.413476 16 1 0 -0.072645 1.662909 -1.522072 17 15 0 -0.328758 -0.245370 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093242 1.786641 0.000000 4 H 1.093244 1.786783 1.786806 0.000000 5 C 3.044287 3.231874 3.986501 3.232220 0.000000 6 H 3.232852 3.525691 4.227339 3.039809 1.093293 7 H 3.986470 4.226116 4.827677 4.226754 1.093293 8 H 3.231550 3.038074 4.225864 3.524862 1.093221 9 C 3.045676 3.987111 3.234700 3.234004 3.045087 10 H 3.234706 4.228615 3.043037 3.528214 3.987128 11 H 3.987161 4.827181 4.228658 4.227820 3.233149 12 H 3.233735 4.227598 3.527869 3.041271 3.233097 13 C 3.044736 3.232086 3.233864 3.986480 3.044286 14 H 3.231189 3.037445 3.525090 4.225289 3.232787 15 H 3.986475 4.225562 4.228555 4.826961 3.231309 16 H 3.234770 3.527719 3.043164 4.228845 3.986498 17 P 1.864604 2.453714 2.454352 2.453862 1.864829 6 7 8 9 10 6 H 0.000000 7 H 1.786823 0.000000 8 H 1.786680 1.786681 0.000000 9 C 3.233923 3.233845 3.986480 0.000000 10 H 4.228174 4.228135 4.827262 1.093260 0.000000 11 H 3.527259 3.041051 4.226946 1.093245 1.786637 12 H 3.041079 3.527074 4.226939 1.093246 1.786637 13 C 3.986472 3.232918 3.231477 3.045673 3.234753 14 H 4.226786 3.527113 3.038966 3.987111 4.228247 15 H 4.226090 3.038914 3.523437 3.234897 3.529592 16 H 4.827678 4.226979 4.226214 3.233787 3.042121 17 P 2.454537 2.454533 2.453636 1.864556 2.454328 11 12 13 14 15 11 H 0.000000 12 H 1.786874 0.000000 13 C 3.233685 3.987157 0.000000 14 H 4.227968 4.827182 1.093281 0.000000 15 H 3.042171 4.228476 1.093244 1.786784 0.000000 16 H 3.526474 4.227981 1.093242 1.786643 1.786804 17 P 2.453765 2.453762 1.864604 2.453720 2.453856 16 17 16 H 0.000000 17 P 2.454349 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1633091 3.1620243 3.1614048 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.5996812704 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 4.10D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.823909439 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34683 -10.37935 -10.37931 -10.37931 -10.37929 Alpha occ. eigenvalues -- -6.81006 -4.97172 -4.97172 -4.97172 -0.97835 Alpha occ. eigenvalues -- -0.88604 -0.88599 -0.88593 -0.73237 -0.62741 Alpha occ. eigenvalues -- -0.62740 -0.62735 -0.59977 -0.59977 -0.57934 Alpha occ. eigenvalues -- -0.57930 -0.57929 -0.53425 -0.53419 -0.53416 Alpha virt. eigenvalues -- -0.11833 -0.11825 -0.11810 -0.09998 -0.08169 Alpha virt. eigenvalues -- -0.03656 -0.03654 -0.03627 -0.03620 -0.03615 Alpha virt. eigenvalues -- 0.00217 0.00218 0.00220 0.02534 0.02535 Alpha virt. eigenvalues -- 0.02538 0.19405 0.19413 0.19417 0.24164 Alpha virt. eigenvalues -- 0.24164 0.30138 0.43299 0.43308 0.43320 Alpha virt. eigenvalues -- 0.46189 0.46834 0.46840 0.46841 0.56170 Alpha virt. eigenvalues -- 0.56183 0.56215 0.57655 0.57658 0.68450 Alpha virt. eigenvalues -- 0.68457 0.68460 0.68946 0.68967 0.68970 Alpha virt. eigenvalues -- 0.70329 0.70332 0.70335 0.71398 0.73685 Alpha virt. eigenvalues -- 0.73687 0.80469 0.80478 0.80481 1.08422 Alpha virt. eigenvalues -- 1.08453 1.08484 1.22825 1.22830 1.22830 Alpha virt. eigenvalues -- 1.24575 1.29653 1.29656 1.49170 1.49219 Alpha virt. eigenvalues -- 1.49286 1.72262 1.85176 1.85178 1.85179 Alpha virt. eigenvalues -- 1.85245 1.86301 1.86303 1.87509 1.87511 Alpha virt. eigenvalues -- 1.87518 1.92948 1.92951 1.92954 1.93588 Alpha virt. eigenvalues -- 1.93589 1.93594 2.14982 2.14982 2.14996 Alpha virt. eigenvalues -- 2.18167 2.18177 2.18178 2.18897 2.18898 Alpha virt. eigenvalues -- 2.40481 2.46158 2.46158 2.46167 2.61247 Alpha virt. eigenvalues -- 2.61247 2.65400 2.65405 2.65415 2.66829 Alpha virt. eigenvalues -- 2.66845 2.66846 2.95174 3.00541 3.00546 Alpha virt. eigenvalues -- 3.00547 3.22351 3.22354 3.22358 3.23664 Alpha virt. eigenvalues -- 3.23667 3.25214 3.25215 3.25220 3.33755 Alpha virt. eigenvalues -- 4.26162 4.26272 4.26279 4.26287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130211 0.377769 0.377825 0.377800 -0.027431 -0.001394 2 H 0.377769 0.485569 -0.016977 -0.016968 -0.001403 -0.000121 3 H 0.377825 -0.016977 0.485487 -0.016954 0.001378 0.000001 4 H 0.377800 -0.016968 -0.016954 0.485534 -0.001398 0.000730 5 C -0.027431 -0.001403 0.001378 -0.001398 5.130269 0.377803 6 H -0.001394 -0.000121 0.000001 0.000730 0.377803 0.485536 7 H 0.001378 0.000001 -0.000024 0.000001 0.377801 -0.016962 8 H -0.001403 0.000731 0.000001 -0.000121 0.377775 -0.016976 9 C -0.027368 0.001376 -0.001391 -0.001395 -0.027402 -0.001393 10 H -0.001391 0.000001 0.000725 -0.000120 0.001376 0.000001 11 H 0.001376 -0.000024 0.000001 0.000001 -0.001399 -0.000120 12 H -0.001398 0.000001 -0.000120 0.000726 -0.001398 0.000727 13 C -0.027415 -0.001406 -0.001388 0.001378 -0.027431 0.001378 14 H -0.001409 0.000732 -0.000121 0.000002 -0.001399 0.000001 15 H 0.001378 0.000001 0.000001 -0.000024 -0.001402 0.000002 16 H -0.001385 -0.000120 0.000725 0.000001 0.001378 -0.000024 17 P 0.333107 -0.021818 -0.021866 -0.021861 0.333125 -0.021844 7 8 9 10 11 12 1 C 0.001378 -0.001403 -0.027368 -0.001391 0.001376 -0.001398 2 H 0.000001 0.000731 0.001376 0.000001 -0.000024 0.000001 3 H -0.000024 0.000001 -0.001391 0.000725 0.000001 -0.000120 4 H 0.000001 -0.000121 -0.001395 -0.000120 0.000001 0.000726 5 C 0.377801 0.377775 -0.027402 0.001376 -0.001399 -0.001398 6 H -0.016962 -0.016976 -0.001393 0.000001 -0.000120 0.000727 7 H 0.485538 -0.016976 -0.001393 0.000001 0.000727 -0.000121 8 H -0.016976 0.485636 0.001378 -0.000024 0.000001 0.000001 9 C -0.001393 0.001378 5.130178 0.377803 0.377795 0.377794 10 H 0.000001 -0.000024 0.377803 0.485477 -0.016973 -0.016973 11 H 0.000727 0.000001 0.377795 -0.016973 0.485495 -0.016955 12 H -0.000121 0.000001 0.377794 -0.016973 -0.016955 0.485497 13 C -0.001395 -0.001402 -0.027368 -0.001393 -0.001396 0.001376 14 H -0.000120 0.000729 0.001376 0.000001 0.000001 -0.000024 15 H 0.000732 -0.000121 -0.001391 -0.000120 0.000725 0.000001 16 H 0.000001 0.000001 -0.001395 0.000727 -0.000121 0.000001 17 P -0.021842 -0.021848 0.333071 -0.021838 -0.021844 -0.021842 13 14 15 16 17 1 C -0.027415 -0.001409 0.001378 -0.001385 0.333107 2 H -0.001406 0.000732 0.000001 -0.000120 -0.021818 3 H -0.001388 -0.000121 0.000001 0.000725 -0.021866 4 H 0.001378 0.000002 -0.000024 0.000001 -0.021861 5 C -0.027431 -0.001399 -0.001402 0.001378 0.333125 6 H 0.001378 0.000001 0.000002 -0.000024 -0.021844 7 H -0.001395 -0.000120 0.000732 0.000001 -0.021842 8 H -0.001402 0.000729 -0.000121 0.000001 -0.021848 9 C -0.027368 0.001376 -0.001391 -0.001395 0.333071 10 H -0.001393 0.000001 -0.000120 0.000727 -0.021838 11 H -0.001396 0.000001 0.000725 -0.000121 -0.021844 12 H 0.001376 -0.000024 0.000001 0.000001 -0.021842 13 C 5.130212 0.377771 0.377800 0.377823 0.333107 14 H 0.377771 0.485567 -0.016968 -0.016977 -0.021819 15 H 0.377800 -0.016968 0.485535 -0.016954 -0.021861 16 H 0.377823 -0.016977 -0.016954 0.485488 -0.021865 17 P 0.333107 -0.021819 -0.021861 -0.021865 13.200799 Mulliken charges: 1 1 C -0.510252 2 H 0.192654 3 H 0.192696 4 H 0.192666 5 C -0.510243 6 H 0.192654 7 H 0.192652 8 H 0.192614 9 C -0.510277 10 H 0.192721 11 H 0.192708 12 H 0.192706 13 C -0.510252 14 H 0.192656 15 H 0.192666 16 H 0.192695 17 P 0.728938 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067764 5 C 0.067676 9 C 0.067857 13 C 0.067764 17 P 0.728938 Electronic spatial extent (au): = 655.5561 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5777 Y= -1.1791 Z= 0.0000 Tot= 1.9697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6286 YY= -30.8666 ZZ= -31.1536 XY= 0.3892 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2543 YY= 0.0164 ZZ= -0.2707 XY= 0.3892 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8361 YYY= 21.0364 ZZZ= 0.0001 XYY= 11.4458 XXY= 7.5369 XXZ= 0.0018 XZZ= 11.5451 YZZ= 9.5174 YYZ= -0.0019 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.3441 YYYY= -253.1469 ZZZZ= -243.7938 XXXY= -6.8676 XXXZ= 0.0029 YYYX= -13.7524 YYYZ= -0.0003 ZZZX= -0.0076 ZZZY= 0.0051 XXYY= -91.5048 XXZZ= -89.6745 YYZZ= -84.0224 XXYZ= -0.0044 YYXZ= 0.0029 ZZXY= 2.4078 N-N= 2.575996812704D+02 E-N=-1.683300645915D+03 KE= 4.976251737930D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005234243 -0.007363769 -0.012777232 2 1 -0.000446247 -0.000048955 -0.000061196 3 1 0.000081586 -0.000421253 -0.000076531 4 1 0.000108161 0.000163154 -0.000381456 5 6 -0.005265137 0.014773019 0.000001100 6 1 0.000098719 0.000303227 -0.000348595 7 1 0.000098382 0.000303166 0.000348638 8 1 -0.000399584 0.000055311 -0.000000092 9 6 0.015634781 0.000048801 -0.000000528 10 1 0.000251994 -0.000367307 0.000000107 11 1 0.000207784 0.000169432 0.000335549 12 1 0.000208067 0.000169162 -0.000336070 13 6 -0.005233349 -0.007365158 0.012777001 14 1 -0.000446086 -0.000052471 0.000058953 15 1 0.000105119 0.000165484 0.000381160 16 1 0.000085325 -0.000419996 0.000079040 17 15 0.000144727 -0.000111844 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.015634781 RMS 0.004389261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016374537 RMS 0.003608781 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 --- 0.00307 0.00310 0.00310 0.00310 0.04788 Eigenvalues --- 0.04797 0.04809 0.05786 0.05789 0.05789 Eigenvalues --- 0.05790 0.05793 0.05794 0.05794 0.05794 Eigenvalues --- 0.14418 0.14419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21610 Eigenvalues --- 0.21623 0.21623 0.21626 0.34435 0.34435 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34443 RFO step: Lambda=-4.82815668D-03 EMin= 3.06694054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03309810 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 -0.00045 0.00000 -0.00128 -0.00128 2.06472 R2 2.06593 -0.00042 0.00000 -0.00121 -0.00121 2.06471 R3 2.06593 -0.00042 0.00000 -0.00121 -0.00121 2.06472 R4 3.52359 -0.01630 0.00000 -0.07375 -0.07375 3.44984 R5 2.06602 -0.00046 0.00000 -0.00132 -0.00132 2.06471 R6 2.06602 -0.00046 0.00000 -0.00132 -0.00132 2.06470 R7 2.06589 -0.00040 0.00000 -0.00114 -0.00114 2.06475 R8 3.52402 -0.01637 0.00000 -0.07412 -0.07412 3.44990 R9 2.06596 -0.00043 0.00000 -0.00123 -0.00123 2.06473 R10 2.06593 -0.00042 0.00000 -0.00121 -0.00121 2.06472 R11 2.06594 -0.00042 0.00000 -0.00121 -0.00121 2.06472 R12 3.52350 -0.01630 0.00000 -0.07374 -0.07374 3.44976 R13 2.06600 -0.00045 0.00000 -0.00128 -0.00128 2.06472 R14 2.06593 -0.00042 0.00000 -0.00121 -0.00121 2.06472 R15 2.06593 -0.00042 0.00000 -0.00121 -0.00121 2.06471 R16 3.52359 -0.01630 0.00000 -0.07375 -0.07375 3.44984 A1 1.91278 0.00010 0.00000 0.00063 0.00063 1.91341 A2 1.91300 0.00007 0.00000 0.00047 0.00047 1.91347 A3 1.90795 -0.00008 0.00000 -0.00044 -0.00044 1.90751 A4 1.91309 0.00008 0.00000 0.00040 0.00040 1.91349 A5 1.90880 -0.00012 0.00000 -0.00073 -0.00073 1.90807 A6 1.90817 -0.00005 0.00000 -0.00034 -0.00034 1.90783 A7 1.91298 0.00011 0.00000 0.00053 0.00053 1.91351 A8 1.91285 0.00009 0.00000 0.00058 0.00058 1.91343 A9 1.90873 -0.00012 0.00000 -0.00078 -0.00078 1.90795 A10 1.91285 0.00009 0.00000 0.00058 0.00058 1.91343 A11 1.90872 -0.00012 0.00000 -0.00078 -0.00078 1.90795 A12 1.90764 -0.00003 0.00000 -0.00014 -0.00014 1.90750 A13 1.91279 0.00010 0.00000 0.00065 0.00065 1.91344 A14 1.91279 0.00010 0.00000 0.00065 0.00065 1.91344 A15 1.90881 -0.00013 0.00000 -0.00080 -0.00080 1.90801 A16 1.91319 0.00006 0.00000 0.00033 0.00033 1.91352 A17 1.90810 -0.00007 0.00000 -0.00042 -0.00042 1.90768 A18 1.90810 -0.00007 0.00000 -0.00042 -0.00042 1.90768 A19 1.91300 0.00007 0.00000 0.00047 0.00047 1.91347 A20 1.91278 0.00010 0.00000 0.00063 0.00063 1.91341 A21 1.90796 -0.00008 0.00000 -0.00044 -0.00044 1.90752 A22 1.91308 0.00008 0.00000 0.00040 0.00040 1.91349 A23 1.90816 -0.00005 0.00000 -0.00034 -0.00034 1.90783 A24 1.90879 -0.00012 0.00000 -0.00073 -0.00073 1.90806 A25 1.90991 0.00002 0.00000 0.00036 0.00036 1.91027 A26 1.91140 -0.00002 0.00000 -0.00042 -0.00042 1.91099 A27 1.91049 0.00001 0.00000 0.00014 0.00014 1.91063 A28 1.91069 0.00000 0.00000 -0.00003 -0.00003 1.91066 A29 1.90991 0.00002 0.00000 0.00036 0.00036 1.91027 A30 1.91140 -0.00002 0.00000 -0.00041 -0.00041 1.91099 D1 1.04691 0.00001 0.00000 0.00029 0.00029 1.04720 D2 3.14140 0.00001 0.00000 0.00022 0.00022 -3.14157 D3 -1.04607 -0.00002 0.00000 -0.00045 -0.00045 -1.04652 D4 3.14117 0.00002 0.00000 0.00036 0.00036 3.14153 D5 -1.04753 0.00002 0.00000 0.00029 0.00029 -1.04724 D6 1.04819 -0.00002 0.00000 -0.00039 -0.00039 1.04781 D7 -1.04724 0.00001 0.00000 0.00019 0.00019 -1.04705 D8 1.04725 0.00001 0.00000 0.00012 0.00012 1.04737 D9 -3.14022 -0.00003 0.00000 -0.00055 -0.00055 -3.14077 D10 1.04738 -0.00001 0.00000 -0.00017 -0.00017 1.04721 D11 -1.04755 0.00001 0.00000 0.00014 0.00014 -1.04741 D12 3.14072 0.00003 0.00000 0.00044 0.00044 3.14116 D13 -3.14086 -0.00003 0.00000 -0.00047 -0.00047 -3.14133 D14 1.04740 -0.00001 0.00000 -0.00016 -0.00016 1.04723 D15 -1.04753 0.00001 0.00000 0.00014 0.00014 -1.04738 D16 -1.04674 -0.00002 0.00000 -0.00032 -0.00032 -1.04706 D17 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14150 D18 1.04659 0.00002 0.00000 0.00029 0.00029 1.04689 D19 1.04753 -0.00001 0.00000 -0.00019 -0.00019 1.04735 D20 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D21 -1.04764 0.00001 0.00000 0.00015 0.00015 -1.04749 D22 -3.14127 0.00000 0.00000 -0.00014 -0.00014 -3.14141 D23 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04723 D24 1.04674 0.00001 0.00000 0.00020 0.00020 1.04694 D25 -1.04685 -0.00001 0.00000 -0.00024 -0.00024 -1.04708 D26 1.04716 0.00000 0.00000 -0.00007 -0.00007 1.04710 D27 3.14117 0.00000 0.00000 0.00010 0.00010 3.14127 D28 1.04420 0.00003 0.00000 0.00074 0.00074 1.04494 D29 -1.04877 -0.00001 0.00000 -0.00001 -0.00001 -1.04878 D30 3.13993 -0.00001 0.00000 0.00006 0.00006 3.13999 D31 3.13836 0.00003 0.00000 0.00084 0.00084 3.13920 D32 1.04538 -0.00001 0.00000 0.00009 0.00009 1.04547 D33 -1.04910 0.00000 0.00000 0.00016 0.00016 -1.04894 D34 -1.05007 0.00002 0.00000 0.00068 0.00068 -1.04939 D35 3.14014 -0.00002 0.00000 -0.00007 -0.00007 3.14008 D36 1.04566 -0.00001 0.00000 0.00000 0.00000 1.04566 Item Value Threshold Converged? Maximum Force 0.016375 0.000002 NO RMS Force 0.003609 0.000001 NO Maximum Displacement 0.076883 0.000006 NO RMS Displacement 0.033098 0.000004 NO Predicted change in Energy=-2.466798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280714 0.614605 1.490580 2 1 0 1.373313 0.612872 1.487295 3 1 0 -0.084719 1.644279 1.488449 4 1 0 -0.084551 0.097241 2.380912 5 6 0 0.280514 -1.966751 0.000033 6 1 0 -0.084823 -2.479344 0.893085 7 1 0 -0.084943 -2.479413 -0.892930 8 1 0 1.373125 -1.963162 -0.000040 9 6 0 -2.153821 -0.245881 -0.000032 10 1 0 -2.515450 0.785144 0.000021 11 1 0 -2.514899 -0.761501 -0.893086 12 1 0 -2.514925 -0.761602 0.892952 13 6 0 0.280765 0.614568 -1.490580 14 1 0 1.373362 0.614248 -1.486453 15 1 0 -0.083145 0.096243 -2.380908 16 1 0 -0.086000 1.643769 -1.489297 17 15 0 -0.328285 -0.245645 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092605 0.000000 3 H 1.092600 1.785961 0.000000 4 H 1.092601 1.786000 1.786006 0.000000 5 C 2.980794 3.171847 3.922794 3.172054 0.000000 6 H 3.172245 3.470021 4.166380 2.975301 1.092595 7 H 3.922725 4.165838 4.761911 4.166196 1.092595 8 H 3.171780 2.974578 4.165877 3.469728 1.092617 9 C 2.981496 3.923043 3.173241 3.173090 2.981170 10 H 3.173230 4.167030 2.976908 3.471473 3.923053 11 H 3.923135 4.761649 4.167164 4.166904 3.172479 12 H 3.172808 4.166632 3.471135 2.976299 3.172408 13 C 2.981159 3.171971 3.173089 3.922949 2.980794 14 H 3.171215 2.973748 3.469439 4.165252 3.172619 15 H 3.922947 4.165474 4.167534 4.761821 3.171289 16 H 3.173849 3.471663 2.977746 4.167765 3.922791 17 P 1.825579 2.417546 2.417977 2.417792 1.825607 6 7 8 9 10 6 H 0.000000 7 H 1.786015 0.000000 8 H 1.785981 1.785982 0.000000 9 C 3.172817 3.172725 3.922805 0.000000 10 H 4.166821 4.166780 4.761743 1.092607 0.000000 11 H 3.470830 2.975888 4.166323 1.092605 1.785987 12 H 2.975909 3.470600 4.166307 1.092605 1.785988 13 C 3.922728 3.172325 3.171695 2.981495 3.173296 14 H 4.166391 3.471262 2.975309 3.923045 4.166734 15 H 4.165655 2.974573 3.468487 3.173849 3.472681 16 H 4.761911 4.166087 4.166159 3.172470 2.976160 17 P 2.417908 2.417903 2.417572 1.825536 2.417896 11 12 13 14 15 11 H 0.000000 12 H 1.786038 0.000000 13 C 3.172744 3.923131 0.000000 14 H 4.166935 4.761650 1.092605 0.000000 15 H 2.977040 4.167447 1.092601 1.785999 0.000000 16 H 3.469919 4.166605 1.092599 1.785962 1.786006 17 P 2.417642 2.417638 1.825579 2.417553 2.417790 16 17 16 H 0.000000 17 P 2.417973 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2869304 3.2864300 3.2859079 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.9280746499 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.52D-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= 0.000291 -0.000161 0.000001 Rot= 1.000000 0.000001 0.000002 -0.000007 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826766528 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002014409 -0.002823781 -0.004918631 2 1 0.000225636 0.000568389 0.000990522 3 1 0.000451498 0.000397806 0.000975197 4 1 0.000457603 0.000650817 0.000838479 5 6 -0.002003804 0.005690153 0.000000977 6 1 0.000453986 -0.001047258 -0.000140954 7 1 0.000453803 -0.001047346 0.000141148 8 1 0.000221077 -0.001148869 -0.000000087 9 6 0.006006728 0.000013536 -0.000000841 10 1 -0.001130577 -0.000162546 0.000000117 11 1 -0.001150316 0.000080229 0.000148331 12 1 -0.001150309 0.000079902 -0.000148595 13 6 -0.002013219 -0.002825030 0.004918469 14 1 0.000225761 0.000565215 -0.000992274 15 1 0.000454837 0.000652928 -0.000838487 16 1 0.000454614 0.000398865 -0.000973283 17 15 0.000057090 -0.000043013 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006728 RMS 0.001776534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598400 RMS 0.000858901 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-03 DEPred=-2.47D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4333D-01 Trust test= 1.16D+00 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00310 0.00310 0.00310 0.04794 Eigenvalues --- 0.04798 0.04803 0.05794 0.05796 0.05796 Eigenvalues --- 0.05797 0.05797 0.05799 0.05799 0.05799 Eigenvalues --- 0.13765 0.14418 0.14418 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21612 Eigenvalues --- 0.21623 0.21624 0.21656 0.34435 0.34435 Eigenvalues --- 0.34436 0.34437 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34441 0.34441 0.34443 0.34548 RFO step: Lambda=-2.89984609D-04 EMin= 3.06694053D-03 Quartic linear search produced a step of 0.16293. Iteration 1 RMS(Cart)= 0.00422219 RMS(Int)= 0.00003691 Iteration 2 RMS(Cart)= 0.00004414 RMS(Int)= 0.00002077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00022 -0.00021 0.00089 0.00069 2.06541 R2 2.06471 0.00022 -0.00020 0.00089 0.00069 2.06541 R3 2.06472 0.00022 -0.00020 0.00089 0.00069 2.06541 R4 3.44984 -0.00259 -0.01202 -0.00487 -0.01688 3.43296 R5 2.06471 0.00022 -0.00021 0.00091 0.00069 2.06540 R6 2.06470 0.00022 -0.00021 0.00091 0.00069 2.06540 R7 2.06475 0.00022 -0.00019 0.00087 0.00068 2.06543 R8 3.44990 -0.00260 -0.01208 -0.00488 -0.01696 3.43294 R9 2.06473 0.00022 -0.00020 0.00088 0.00068 2.06541 R10 2.06472 0.00022 -0.00020 0.00089 0.00069 2.06541 R11 2.06472 0.00022 -0.00020 0.00089 0.00069 2.06541 R12 3.44976 -0.00258 -0.01201 -0.00480 -0.01681 3.43295 R13 2.06472 0.00022 -0.00021 0.00089 0.00069 2.06541 R14 2.06472 0.00022 -0.00020 0.00089 0.00069 2.06541 R15 2.06471 0.00022 -0.00020 0.00089 0.00069 2.06541 R16 3.44984 -0.00259 -0.01202 -0.00487 -0.01688 3.43296 A1 1.91341 -0.00117 0.00010 -0.00854 -0.00847 1.90494 A2 1.91347 -0.00118 0.00008 -0.00855 -0.00852 1.90495 A3 1.90751 0.00120 -0.00007 0.00876 0.00865 1.91616 A4 1.91349 -0.00117 0.00006 -0.00858 -0.00855 1.90493 A5 1.90807 0.00116 -0.00012 0.00849 0.00833 1.91640 A6 1.90783 0.00118 -0.00006 0.00858 0.00848 1.91631 A7 1.91351 -0.00117 0.00009 -0.00858 -0.00853 1.90499 A8 1.91343 -0.00117 0.00009 -0.00857 -0.00852 1.90491 A9 1.90795 0.00117 -0.00013 0.00855 0.00839 1.91634 A10 1.91343 -0.00117 0.00009 -0.00857 -0.00852 1.90491 A11 1.90795 0.00117 -0.00013 0.00855 0.00839 1.91633 A12 1.90750 0.00120 -0.00002 0.00878 0.00871 1.91622 A13 1.91344 -0.00117 0.00011 -0.00855 -0.00848 1.90496 A14 1.91344 -0.00117 0.00011 -0.00855 -0.00848 1.90496 A15 1.90801 0.00116 -0.00013 0.00849 0.00832 1.91633 A16 1.91352 -0.00118 0.00005 -0.00860 -0.00859 1.90494 A17 1.90768 0.00119 -0.00007 0.00868 0.00858 1.91626 A18 1.90768 0.00119 -0.00007 0.00868 0.00858 1.91625 A19 1.91347 -0.00118 0.00008 -0.00855 -0.00852 1.90495 A20 1.91341 -0.00117 0.00010 -0.00854 -0.00847 1.90494 A21 1.90752 0.00120 -0.00007 0.00876 0.00865 1.91617 A22 1.91349 -0.00117 0.00007 -0.00858 -0.00855 1.90493 A23 1.90783 0.00118 -0.00005 0.00858 0.00848 1.91631 A24 1.90806 0.00116 -0.00012 0.00849 0.00833 1.91639 A25 1.91027 0.00001 0.00006 0.00021 0.00027 1.91054 A26 1.91099 -0.00001 -0.00007 -0.00020 -0.00027 1.91072 A27 1.91063 0.00000 0.00002 -0.00003 -0.00001 1.91062 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91027 0.00001 0.00006 0.00021 0.00027 1.91054 A30 1.91099 -0.00001 -0.00007 -0.00020 -0.00026 1.91072 D1 1.04720 0.00001 0.00005 0.00014 0.00019 1.04739 D2 -3.14157 0.00001 0.00004 0.00015 0.00019 -3.14137 D3 -1.04652 -0.00001 -0.00007 -0.00023 -0.00030 -1.04682 D4 3.14153 0.00001 0.00006 0.00019 0.00024 -3.14141 D5 -1.04724 0.00001 0.00005 0.00020 0.00025 -1.04700 D6 1.04781 -0.00001 -0.00006 -0.00018 -0.00025 1.04756 D7 -1.04705 0.00000 0.00003 0.00007 0.00010 -1.04695 D8 1.04737 0.00000 0.00002 0.00008 0.00010 1.04747 D9 -3.14077 -0.00002 -0.00009 -0.00030 -0.00039 -3.14116 D10 1.04721 0.00000 -0.00003 -0.00008 -0.00010 1.04710 D11 -1.04741 0.00000 0.00002 0.00003 0.00006 -1.04736 D12 3.14116 0.00001 0.00007 0.00014 0.00021 3.14137 D13 -3.14133 -0.00001 -0.00008 -0.00016 -0.00024 -3.14157 D14 1.04723 0.00000 -0.00003 -0.00005 -0.00008 1.04715 D15 -1.04738 0.00000 0.00002 0.00005 0.00008 -1.04731 D16 -1.04706 -0.00001 -0.00005 -0.00012 -0.00017 -1.04724 D17 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D18 1.04689 0.00001 0.00005 0.00010 0.00015 1.04703 D19 1.04735 -0.00001 -0.00003 -0.00016 -0.00019 1.04716 D20 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14150 D21 -1.04749 0.00001 0.00002 0.00013 0.00015 -1.04734 D22 -3.14141 -0.00001 -0.00002 -0.00017 -0.00020 3.14158 D23 -1.04723 0.00000 0.00001 -0.00003 -0.00003 -1.04726 D24 1.04694 0.00001 0.00003 0.00011 0.00014 1.04708 D25 -1.04708 -0.00001 -0.00004 -0.00014 -0.00018 -1.04726 D26 1.04710 0.00000 -0.00001 0.00000 -0.00001 1.04709 D27 3.14127 0.00001 0.00002 0.00014 0.00016 3.14143 D28 1.04494 0.00002 0.00012 0.00057 0.00069 1.04563 D29 -1.04878 -0.00001 0.00000 0.00020 0.00020 -1.04858 D30 3.13999 -0.00001 0.00001 0.00019 0.00020 3.14019 D31 3.13920 0.00002 0.00014 0.00064 0.00078 3.13997 D32 1.04547 0.00000 0.00001 0.00027 0.00029 1.04576 D33 -1.04894 0.00000 0.00003 0.00026 0.00029 -1.04866 D34 -1.04939 0.00001 0.00011 0.00053 0.00064 -1.04875 D35 3.14008 -0.00001 -0.00001 0.00016 0.00015 3.14023 D36 1.04566 -0.00001 0.00000 0.00015 0.00015 1.04581 Item Value Threshold Converged? Maximum Force 0.002598 0.000002 NO RMS Force 0.000859 0.000001 NO Maximum Displacement 0.017371 0.000006 NO RMS Displacement 0.004242 0.000004 NO Predicted change in Energy=-2.175659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277653 0.610474 1.483279 2 1 0 1.370604 0.613663 1.488344 3 1 0 -0.083837 1.641913 1.488889 4 1 0 -0.083476 0.099211 2.379254 5 6 0 0.277631 -1.958556 0.000053 6 1 0 -0.083614 -2.478921 0.890720 7 1 0 -0.083736 -2.479013 -0.890509 8 1 0 1.370592 -1.964609 -0.000020 9 6 0 -2.144628 -0.245884 -0.000052 10 1 0 -2.514835 0.782477 0.000007 11 1 0 -2.514707 -0.760051 -0.890701 12 1 0 -2.514753 -0.760171 0.890509 13 6 0 0.277737 0.610412 -1.483280 14 1 0 1.370687 0.614664 -1.487680 15 1 0 -0.082346 0.098408 -2.379254 16 1 0 -0.084753 1.641497 -1.489560 17 15 0 -0.327988 -0.245844 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092967 0.000000 3 H 1.092966 1.781206 0.000000 4 H 1.092967 1.781216 1.781202 0.000000 5 C 2.966458 3.166372 3.912885 3.166291 0.000000 6 H 3.166386 3.469291 4.164022 2.976995 1.092961 7 H 3.912851 4.163976 4.758526 4.163963 1.092961 8 H 3.166346 2.977032 4.164039 3.469094 1.092977 9 C 2.966659 3.912927 3.166636 3.166786 2.966578 10 H 3.166650 4.164166 2.977440 3.469752 3.912944 11 H 3.912978 4.758423 4.164254 4.164352 3.166546 12 H 3.166634 4.164231 3.469498 2.977584 3.166456 13 C 2.966559 3.166216 3.166784 3.912924 2.966458 14 H 3.165649 2.976024 3.468550 4.163347 3.166951 15 H 3.912923 4.163516 4.164726 4.758509 3.165721 16 H 3.167351 3.470218 2.978449 4.164897 3.912882 17 P 1.816645 2.416430 2.416615 2.416547 1.816633 6 7 8 9 10 6 H 0.000000 7 H 1.781228 0.000000 8 H 1.781193 1.781194 0.000000 9 C 3.166655 3.166553 3.912900 0.000000 10 H 4.164243 4.164202 4.758469 1.092968 0.000000 11 H 3.469609 2.977323 4.164111 1.092970 1.781223 12 H 2.977337 3.469335 4.164086 1.092970 1.781223 13 C 3.912854 3.166479 3.166248 2.966658 3.166734 14 H 4.164377 3.470273 2.977546 3.912930 4.163971 15 H 4.163574 2.976485 3.468115 3.167357 3.470712 16 H 4.758526 4.163828 4.164223 3.166058 2.976915 17 P 2.416553 2.416549 2.416470 1.816640 2.416557 11 12 13 14 15 11 H 0.000000 12 H 1.781210 0.000000 13 C 3.166554 3.912975 0.000000 14 H 4.164434 4.758423 1.092967 0.000000 15 H 2.978108 4.164746 1.092967 1.781215 0.000000 16 H 3.468536 4.163848 1.092965 1.781206 1.781203 17 P 2.416506 2.416501 1.816645 2.416436 2.416547 16 17 16 H 0.000000 17 P 2.416611 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3100246 3.3098727 3.3097283 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7203515334 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 off. 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= 0.000189 -0.000114 0.000001 Rot= 1.000000 0.000002 0.000002 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827002777 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293578 -0.000413155 -0.000720058 2 1 0.000171564 0.000149429 0.000259240 3 1 0.000078113 0.000209898 0.000249413 4 1 0.000080153 0.000114394 0.000309883 5 6 -0.000288249 0.000834634 0.000000775 6 1 0.000076526 -0.000325499 0.000057614 7 1 0.000076540 -0.000325632 -0.000057595 8 1 0.000168644 -0.000298493 -0.000000043 9 6 0.000876547 -0.000001086 -0.000000751 10 1 -0.000328912 0.000066525 0.000000069 11 1 -0.000336338 -0.000030171 -0.000054504 12 1 -0.000336455 -0.000030289 0.000054451 13 6 -0.000292442 -0.000414096 0.000720006 14 1 0.000171561 0.000147213 -0.000260340 15 1 0.000078143 0.000115854 -0.000309887 16 1 0.000080192 0.000210696 -0.000248239 17 15 0.000017992 -0.000010222 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876547 RMS 0.000296634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309951 RMS 0.000177558 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-04 DEPred=-2.18D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 7.4559D-01 1.6112D-01 Trust test= 1.09D+00 RLast= 5.37D-02 DXMaxT set to 4.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00307 0.00310 0.00310 0.00310 0.04797 Eigenvalues --- 0.04798 0.04799 0.05705 0.05706 0.05707 Eigenvalues --- 0.05707 0.05708 0.05708 0.05708 0.05708 Eigenvalues --- 0.11876 0.14418 0.14418 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21613 Eigenvalues --- 0.21623 0.21625 0.24094 0.34435 0.34435 Eigenvalues --- 0.34436 0.34437 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34441 0.34441 0.34443 0.34603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.48213638D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15067 -0.15067 Iteration 1 RMS(Cart)= 0.00153184 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06541 0.00017 0.00010 0.00045 0.00055 2.06596 R2 2.06541 0.00017 0.00010 0.00046 0.00056 2.06597 R3 2.06541 0.00017 0.00010 0.00046 0.00056 2.06597 R4 3.43296 0.00012 -0.00254 0.00186 -0.00069 3.43227 R5 2.06540 0.00018 0.00010 0.00046 0.00057 2.06596 R6 2.06540 0.00018 0.00010 0.00046 0.00057 2.06596 R7 2.06543 0.00017 0.00010 0.00045 0.00055 2.06598 R8 3.43294 0.00012 -0.00256 0.00185 -0.00070 3.43224 R9 2.06541 0.00017 0.00010 0.00045 0.00056 2.06597 R10 2.06541 0.00017 0.00010 0.00045 0.00056 2.06597 R11 2.06541 0.00017 0.00010 0.00045 0.00056 2.06597 R12 3.43295 0.00013 -0.00253 0.00187 -0.00066 3.43229 R13 2.06541 0.00017 0.00010 0.00045 0.00055 2.06596 R14 2.06541 0.00017 0.00010 0.00046 0.00056 2.06597 R15 2.06541 0.00017 0.00010 0.00046 0.00056 2.06596 R16 3.43296 0.00012 -0.00254 0.00186 -0.00069 3.43227 A1 1.90494 -0.00030 -0.00128 -0.00095 -0.00224 1.90270 A2 1.90495 -0.00030 -0.00128 -0.00095 -0.00224 1.90271 A3 1.91616 0.00031 0.00130 0.00102 0.00231 1.91847 A4 1.90493 -0.00030 -0.00129 -0.00096 -0.00225 1.90268 A5 1.91640 0.00029 0.00126 0.00087 0.00212 1.91852 A6 1.91631 0.00030 0.00128 0.00094 0.00221 1.91852 A7 1.90499 -0.00030 -0.00128 -0.00097 -0.00226 1.90273 A8 1.90491 -0.00030 -0.00128 -0.00094 -0.00223 1.90268 A9 1.91634 0.00029 0.00126 0.00091 0.00217 1.91851 A10 1.90491 -0.00030 -0.00128 -0.00094 -0.00223 1.90268 A11 1.91633 0.00029 0.00126 0.00092 0.00217 1.91850 A12 1.91622 0.00031 0.00131 0.00099 0.00229 1.91851 A13 1.90496 -0.00030 -0.00128 -0.00096 -0.00224 1.90272 A14 1.90496 -0.00030 -0.00128 -0.00096 -0.00224 1.90272 A15 1.91633 0.00029 0.00125 0.00089 0.00214 1.91846 A16 1.90494 -0.00030 -0.00129 -0.00095 -0.00225 1.90269 A17 1.91626 0.00030 0.00129 0.00097 0.00225 1.91851 A18 1.91625 0.00030 0.00129 0.00097 0.00225 1.91851 A19 1.90495 -0.00030 -0.00128 -0.00095 -0.00224 1.90271 A20 1.90494 -0.00030 -0.00128 -0.00095 -0.00224 1.90270 A21 1.91617 0.00031 0.00130 0.00101 0.00231 1.91848 A22 1.90493 -0.00030 -0.00129 -0.00096 -0.00225 1.90268 A23 1.91631 0.00030 0.00128 0.00094 0.00221 1.91852 A24 1.91639 0.00029 0.00126 0.00087 0.00212 1.91851 A25 1.91054 0.00001 0.00004 0.00008 0.00012 1.91066 A26 1.91072 0.00000 -0.00004 -0.00007 -0.00011 1.91061 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91064 A29 1.91054 0.00001 0.00004 0.00008 0.00012 1.91066 A30 1.91072 0.00000 -0.00004 -0.00007 -0.00011 1.91061 D1 1.04739 0.00000 0.00003 0.00012 0.00015 1.04754 D2 -3.14137 0.00000 0.00003 0.00011 0.00014 -3.14124 D3 -1.04682 0.00000 -0.00005 -0.00003 -0.00007 -1.04689 D4 -3.14141 0.00000 0.00004 0.00012 0.00016 -3.14126 D5 -1.04700 0.00000 0.00004 0.00011 0.00015 -1.04685 D6 1.04756 0.00000 -0.00004 -0.00003 -0.00006 1.04750 D7 -1.04695 0.00000 0.00002 0.00007 0.00008 -1.04686 D8 1.04747 0.00000 0.00002 0.00006 0.00007 1.04754 D9 -3.14116 -0.00001 -0.00006 -0.00008 -0.00014 -3.14130 D10 1.04710 0.00000 -0.00002 -0.00003 -0.00004 1.04706 D11 -1.04736 0.00000 0.00001 0.00002 0.00003 -1.04732 D12 3.14137 0.00000 0.00003 0.00007 0.00011 3.14148 D13 -3.14157 0.00000 -0.00004 -0.00008 -0.00011 3.14150 D14 1.04715 0.00000 -0.00001 -0.00003 -0.00004 1.04711 D15 -1.04731 0.00000 0.00001 0.00002 0.00003 -1.04727 D16 -1.04724 0.00000 -0.00003 -0.00005 -0.00008 -1.04731 D17 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D18 1.04703 0.00000 0.00002 0.00005 0.00007 1.04710 D19 1.04716 0.00000 -0.00003 -0.00005 -0.00008 1.04708 D20 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D21 -1.04734 0.00000 0.00002 0.00003 0.00006 -1.04728 D22 3.14158 0.00000 -0.00003 -0.00007 -0.00010 3.14148 D23 -1.04726 0.00000 0.00000 -0.00003 -0.00003 -1.04730 D24 1.04708 0.00000 0.00002 0.00001 0.00003 1.04712 D25 -1.04726 0.00000 -0.00003 -0.00003 -0.00006 -1.04732 D26 1.04709 0.00000 0.00000 0.00001 0.00001 1.04710 D27 3.14143 0.00000 0.00002 0.00005 0.00008 3.14151 D28 1.04563 0.00001 0.00010 0.00054 0.00064 1.04627 D29 -1.04858 0.00000 0.00003 0.00039 0.00042 -1.04816 D30 3.14019 0.00000 0.00003 0.00040 0.00043 3.14062 D31 3.13997 0.00001 0.00012 0.00059 0.00070 3.14068 D32 1.04576 0.00000 0.00004 0.00044 0.00049 1.04625 D33 -1.04866 0.00000 0.00004 0.00045 0.00050 -1.04816 D34 -1.04875 0.00001 0.00010 0.00054 0.00063 -1.04812 D35 3.14023 0.00000 0.00002 0.00039 0.00041 3.14064 D36 1.04581 0.00000 0.00002 0.00040 0.00042 1.04623 Item Value Threshold Converged? Maximum Force 0.000310 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.004366 0.000006 NO RMS Displacement 0.001532 0.000004 NO Predicted change in Energy=-8.453226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277473 0.610354 1.482982 2 1 0 1.370699 0.614961 1.490290 3 1 0 -0.083171 1.642391 1.490549 4 1 0 -0.082638 0.100588 2.380580 5 6 0 0.277574 -1.958315 0.000082 6 1 0 -0.082708 -2.480776 0.890278 7 1 0 -0.082809 -2.480893 -0.890005 8 1 0 1.370809 -1.966919 0.000022 9 6 0 -2.144141 -0.245917 -0.000079 10 1 0 -2.516616 0.781937 -0.000026 11 1 0 -2.516636 -0.759775 -0.890262 12 1 0 -2.516709 -0.759896 0.890002 13 6 0 0.277602 0.610259 -1.482984 14 1 0 1.370829 0.615420 -1.489884 15 1 0 -0.081912 0.100069 -2.380581 16 1 0 -0.083563 1.642110 -1.490963 17 15 0 -0.327853 -0.245929 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093261 0.000000 3 H 1.093262 1.780267 0.000000 4 H 1.093263 1.780277 1.780256 0.000000 5 C 2.965983 3.168184 3.913657 3.167902 0.000000 6 H 3.167983 3.472175 4.166633 2.980678 1.093260 7 H 3.913652 4.166870 4.761145 4.166625 1.093260 8 H 3.168106 2.981109 4.166875 3.471909 1.093269 9 C 2.965955 3.913620 3.167851 3.168186 2.965976 10 H 3.167915 4.166551 2.980579 3.472142 3.913628 11 H 3.913641 4.761124 4.166583 4.166890 3.168094 12 H 3.168070 4.166836 3.471851 2.981100 3.167994 13 C 2.965966 3.167846 3.168178 3.913651 2.965983 14 H 3.167552 2.980174 3.471565 4.166307 3.168488 15 H 3.913651 4.166394 4.167062 4.761161 3.167606 16 H 3.168472 3.472433 2.981512 4.167150 3.913655 17 P 1.816281 2.418094 2.418131 2.418133 1.816262 6 7 8 9 10 6 H 0.000000 7 H 1.780282 0.000000 8 H 1.780258 1.780259 0.000000 9 C 3.168097 3.167992 3.913659 0.000000 10 H 4.166755 4.166718 4.761123 1.093262 0.000000 11 H 3.472200 2.980899 4.166777 1.093264 1.780280 12 H 2.980904 3.471905 4.166746 1.093264 1.780281 13 C 3.913655 3.168081 3.168005 2.965955 3.168012 14 H 4.167058 3.472761 2.981324 3.913622 4.166490 15 H 4.166447 2.980466 3.471326 3.168483 3.472719 16 H 4.761145 4.166570 4.166933 3.167549 2.980359 17 P 2.418105 2.418102 2.418111 1.816288 2.418097 11 12 13 14 15 11 H 0.000000 12 H 1.780264 0.000000 13 C 3.167977 3.913639 0.000000 14 H 4.166904 4.761124 1.093261 0.000000 15 H 2.981319 4.167072 1.093263 1.780276 0.000000 16 H 3.471273 4.166393 1.093262 1.780267 1.780257 17 P 2.418134 2.418131 1.816281 2.418098 2.418133 16 17 16 H 0.000000 17 P 2.418127 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3094701 3.3094429 3.3094246 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6960313695 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 off. 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= 0.000086 -0.000049 0.000002 Rot= 1.000000 0.000003 0.000003 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011667 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003394 -0.000007685 -0.000011908 2 1 0.000017609 0.000009428 0.000016668 3 1 0.000000921 0.000019491 0.000011893 4 1 0.000001763 0.000002290 0.000023846 5 6 -0.000002814 0.000014907 0.000000349 6 1 -0.000000713 -0.000021745 0.000010249 7 1 -0.000000444 -0.000021841 -0.000010402 8 1 0.000015892 -0.000018800 0.000000052 9 6 0.000012994 -0.000001506 -0.000000342 10 1 -0.000019977 0.000013260 -0.000000045 11 1 -0.000022371 -0.000003813 -0.000009386 12 1 -0.000022553 -0.000003629 0.000009517 13 6 -0.000002858 -0.000008084 0.000011889 14 1 0.000017555 0.000008253 -0.000017122 15 1 0.000000649 0.000003085 -0.000023849 16 1 0.000001977 0.000019960 -0.000011413 17 15 0.000005763 -0.000003571 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023849 RMS 0.000012518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051907 RMS 0.000015931 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.89D-06 DEPred=-8.45D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 7.4559D-01 3.3879D-02 Trust test= 1.05D+00 RLast= 1.13D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00307 0.00310 0.00310 0.00310 0.04795 Eigenvalues --- 0.04798 0.04799 0.05682 0.05682 0.05683 Eigenvalues --- 0.05684 0.05684 0.05684 0.05684 0.05685 Eigenvalues --- 0.11719 0.14418 0.14418 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.21613 Eigenvalues --- 0.21623 0.21625 0.22112 0.34243 0.34435 Eigenvalues --- 0.34435 0.34436 0.34437 0.34439 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.40967708D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10916 -0.12498 0.01582 Iteration 1 RMS(Cart)= 0.00019465 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06596 0.00002 0.00005 0.00000 0.00005 2.06602 R2 2.06597 0.00002 0.00005 0.00001 0.00006 2.06602 R3 2.06597 0.00002 0.00005 0.00000 0.00006 2.06602 R4 3.43227 0.00005 0.00019 0.00000 0.00019 3.43246 R5 2.06596 0.00002 0.00005 0.00001 0.00006 2.06602 R6 2.06596 0.00002 0.00005 0.00001 0.00006 2.06602 R7 2.06598 0.00002 0.00005 0.00000 0.00005 2.06603 R8 3.43224 0.00005 0.00019 -0.00001 0.00018 3.43242 R9 2.06597 0.00002 0.00005 0.00001 0.00006 2.06602 R10 2.06597 0.00002 0.00005 0.00000 0.00005 2.06602 R11 2.06597 0.00002 0.00005 0.00000 0.00005 2.06602 R12 3.43229 0.00005 0.00019 0.00001 0.00020 3.43249 R13 2.06596 0.00002 0.00005 0.00000 0.00005 2.06602 R14 2.06597 0.00002 0.00005 0.00000 0.00006 2.06602 R15 2.06596 0.00002 0.00005 0.00001 0.00006 2.06602 R16 3.43227 0.00005 0.00019 0.00000 0.00019 3.43246 A1 1.90270 -0.00002 -0.00011 0.00000 -0.00011 1.90259 A2 1.90271 -0.00002 -0.00011 0.00000 -0.00010 1.90261 A3 1.91847 0.00002 0.00012 0.00003 0.00015 1.91862 A4 1.90268 -0.00002 -0.00011 0.00000 -0.00011 1.90257 A5 1.91852 0.00001 0.00010 -0.00004 0.00006 1.91858 A6 1.91852 0.00002 0.00011 0.00000 0.00010 1.91862 A7 1.90273 -0.00002 -0.00011 0.00000 -0.00011 1.90261 A8 1.90268 -0.00002 -0.00011 0.00001 -0.00010 1.90258 A9 1.91851 0.00001 0.00010 -0.00002 0.00009 1.91860 A10 1.90268 -0.00002 -0.00011 0.00001 -0.00010 1.90258 A11 1.91850 0.00001 0.00010 -0.00001 0.00009 1.91859 A12 1.91851 0.00002 0.00011 0.00002 0.00013 1.91864 A13 1.90272 -0.00002 -0.00011 0.00000 -0.00011 1.90260 A14 1.90272 -0.00002 -0.00011 0.00000 -0.00011 1.90260 A15 1.91846 0.00001 0.00010 -0.00002 0.00008 1.91855 A16 1.90269 -0.00002 -0.00011 0.00001 -0.00010 1.90259 A17 1.91851 0.00002 0.00011 0.00001 0.00012 1.91863 A18 1.91851 0.00002 0.00011 0.00001 0.00012 1.91863 A19 1.90271 -0.00002 -0.00011 0.00000 -0.00010 1.90261 A20 1.90270 -0.00002 -0.00011 0.00000 -0.00011 1.90259 A21 1.91848 0.00002 0.00012 0.00003 0.00015 1.91862 A22 1.90268 -0.00002 -0.00011 0.00000 -0.00011 1.90257 A23 1.91852 0.00002 0.00011 0.00000 0.00010 1.91862 A24 1.91851 0.00001 0.00010 -0.00003 0.00007 1.91858 A25 1.91066 0.00000 0.00001 0.00003 0.00004 1.91070 A26 1.91061 0.00000 -0.00001 -0.00003 -0.00004 1.91057 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91066 0.00000 0.00001 0.00003 0.00004 1.91070 A30 1.91061 0.00000 -0.00001 -0.00003 -0.00004 1.91057 D1 1.04754 0.00000 0.00001 0.00007 0.00009 1.04763 D2 -3.14124 0.00000 0.00001 0.00007 0.00008 -3.14115 D3 -1.04689 0.00000 0.00000 0.00002 0.00001 -1.04688 D4 -3.14126 0.00000 0.00001 0.00008 0.00009 -3.14117 D5 -1.04685 0.00000 0.00001 0.00007 0.00008 -1.04677 D6 1.04750 0.00000 0.00000 0.00002 0.00002 1.04751 D7 -1.04686 0.00000 0.00001 0.00005 0.00006 -1.04681 D8 1.04754 0.00000 0.00001 0.00005 0.00006 1.04760 D9 -3.14130 0.00000 -0.00001 -0.00001 -0.00001 -3.14131 D10 1.04706 0.00000 0.00000 0.00002 0.00001 1.04708 D11 -1.04732 0.00000 0.00000 0.00004 0.00004 -1.04728 D12 3.14148 0.00000 0.00001 0.00006 0.00006 3.14154 D13 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14148 D14 1.04711 0.00000 0.00000 0.00001 0.00001 1.04712 D15 -1.04727 0.00000 0.00000 0.00003 0.00004 -1.04724 D16 -1.04731 0.00000 -0.00001 0.00001 0.00000 -1.04731 D17 3.14149 0.00000 0.00000 0.00003 0.00002 3.14151 D18 1.04710 0.00000 0.00001 0.00004 0.00005 1.04715 D19 1.04708 0.00000 -0.00001 0.00000 0.00000 1.04708 D20 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D21 -1.04728 0.00000 0.00000 0.00004 0.00004 -1.04723 D22 3.14148 0.00000 -0.00001 -0.00001 -0.00001 3.14146 D23 -1.04730 0.00000 0.00000 0.00001 0.00001 -1.04729 D24 1.04712 0.00000 0.00000 0.00003 0.00003 1.04715 D25 -1.04732 0.00000 0.00000 0.00001 0.00001 -1.04731 D26 1.04710 0.00000 0.00000 0.00003 0.00003 1.04713 D27 3.14151 0.00000 0.00001 0.00005 0.00006 3.14157 D28 1.04627 0.00000 0.00006 0.00023 0.00028 1.04656 D29 -1.04816 0.00000 0.00004 0.00017 0.00021 -1.04795 D30 3.14062 0.00000 0.00004 0.00017 0.00022 3.14083 D31 3.14068 0.00000 0.00006 0.00025 0.00031 3.14099 D32 1.04625 0.00000 0.00005 0.00019 0.00024 1.04649 D33 -1.04816 0.00000 0.00005 0.00019 0.00024 -1.04792 D34 -1.04812 0.00000 0.00006 0.00023 0.00028 -1.04783 D35 3.14064 0.00000 0.00004 0.00017 0.00021 3.14085 D36 1.04623 0.00000 0.00004 0.00017 0.00021 1.04645 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.000684 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-4.847616D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277486 0.610419 1.483063 2 1 0 1.370739 0.615196 1.490514 3 1 0 -0.083218 1.642466 1.490691 4 1 0 -0.082566 0.100703 2.380749 5 6 0 0.277633 -1.958443 0.000094 6 1 0 -0.082658 -2.481002 0.890266 7 1 0 -0.082704 -2.481114 -0.889994 8 1 0 1.370895 -1.967208 0.000067 9 6 0 -2.144199 -0.245933 -0.000091 10 1 0 -2.516761 0.781922 -0.000067 11 1 0 -2.516824 -0.759791 -0.890254 12 1 0 -2.516911 -0.759866 0.889991 13 6 0 0.277634 0.610309 -1.483066 14 1 0 1.370888 0.615372 -1.490246 15 1 0 -0.082059 0.100338 -2.380750 16 1 0 -0.083338 1.642261 -1.490969 17 15 0 -0.327806 -0.245959 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093292 1.780246 0.000000 4 H 1.093292 1.780257 1.780235 0.000000 5 C 2.966185 3.168572 3.913904 3.168177 0.000000 6 H 3.168280 3.472622 4.166954 2.981064 1.093291 7 H 3.913913 4.167307 4.761468 4.166958 1.093290 8 H 3.168435 2.981651 4.167272 3.472240 1.093296 9 C 2.966082 3.913852 3.167985 3.168421 2.966137 10 H 3.168107 4.166808 2.980777 3.472413 3.913853 11 H 3.913857 4.761490 4.166794 4.167196 3.168356 12 H 3.168291 4.167162 3.472017 2.981438 3.168278 13 C 2.966129 3.168135 3.168406 3.913887 2.966185 14 H 3.167983 2.980760 3.472079 4.166775 3.168729 15 H 3.913887 4.166820 4.167280 4.761500 3.168025 16 H 3.168557 3.472527 2.981660 4.167325 3.913903 17 P 1.816380 2.418321 2.418292 2.418323 1.816358 6 7 8 9 10 6 H 0.000000 7 H 1.780260 0.000000 8 H 1.780240 1.780241 0.000000 9 C 3.168316 3.168237 3.913908 0.000000 10 H 4.167041 4.167015 4.761469 1.093293 0.000000 11 H 3.472461 2.981257 4.167119 1.093292 1.780256 12 H 2.981258 3.472234 4.167094 1.093292 1.780257 13 C 3.913914 3.168356 3.168358 2.966082 3.168183 14 H 4.167393 3.472961 2.981736 3.913853 4.166796 15 H 4.166877 2.980982 3.471903 3.168574 3.472749 16 H 4.761468 4.166940 4.167282 3.167829 2.980691 17 P 2.418282 2.418280 2.418322 1.816394 2.418278 11 12 13 14 15 11 H 0.000000 12 H 1.780245 0.000000 13 C 3.168217 3.913856 0.000000 14 H 4.167177 4.761490 1.093289 0.000000 15 H 2.981524 4.167278 1.093292 1.780257 0.000000 16 H 3.471681 4.166708 1.093292 1.780246 1.780236 17 P 2.418341 2.418340 1.816380 2.418323 2.418323 16 17 16 H 0.000000 17 P 2.418290 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091095 3.3090264 3.3089549 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808329210 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 off. 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= 0.000031 -0.000019 0.000001 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011716 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000489 -0.000000988 -0.000000683 2 1 -0.000000019 -0.000000028 0.000000789 3 1 -0.000000016 -0.000000161 -0.000001029 4 1 0.000000082 -0.000000207 -0.000000145 5 6 -0.000000395 0.000001081 0.000000116 6 1 -0.000001696 0.000000261 0.000000084 7 1 -0.000001454 0.000000251 -0.000000208 8 1 -0.000001202 -0.000001276 0.000000083 9 6 0.000000456 0.000000055 -0.000000110 10 1 0.000001064 0.000001434 -0.000000084 11 1 -0.000000294 0.000001243 0.000000186 12 1 -0.000000390 0.000001457 -0.000000076 13 6 0.000000669 -0.000001104 0.000000675 14 1 -0.000000032 -0.000000619 -0.000001005 15 1 -0.000000477 0.000000188 0.000000143 16 1 0.000000522 0.000000055 0.000001255 17 15 0.000002692 -0.000001643 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002293 RMS 0.000000772 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.88D-08 DEPred=-4.85D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.04D-03 DXMaxT set to 4.43D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00304 0.00307 0.00310 0.00310 0.04720 Eigenvalues --- 0.04798 0.04799 0.05660 0.05681 0.05681 Eigenvalues --- 0.05683 0.05683 0.05683 0.05683 0.05684 Eigenvalues --- 0.11531 0.14418 0.14418 0.15864 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21607 Eigenvalues --- 0.21623 0.21623 0.23199 0.34202 0.34435 Eigenvalues --- 0.34436 0.34436 0.34438 0.34439 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34442 0.34459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.86510 -0.96215 0.11150 -0.01445 Iteration 1 RMS(Cart)= 0.00008387 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43246 0.00000 -0.00001 0.00000 -0.00001 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43242 0.00000 -0.00002 0.00000 -0.00002 3.43240 R9 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43249 0.00000 -0.00001 0.00000 -0.00001 3.43248 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R16 3.43246 0.00000 -0.00001 0.00000 -0.00001 3.43245 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91862 0.00000 0.00003 0.00000 0.00003 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91858 0.00000 -0.00003 0.00000 -0.00003 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00001 0.00000 0.00000 1.90258 A9 1.91860 0.00000 -0.00001 0.00000 -0.00001 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91859 0.00000 -0.00001 0.00000 -0.00001 1.91858 A12 1.91864 0.00000 0.00002 0.00000 0.00002 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91855 0.00000 -0.00002 0.00000 -0.00002 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A18 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91862 0.00000 0.00003 0.00000 0.00003 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91858 0.00000 -0.00003 0.00000 -0.00003 1.91855 A25 1.91070 0.00000 0.00003 0.00000 0.00003 1.91073 A26 1.91057 0.00000 -0.00003 0.00000 -0.00003 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91070 0.00000 0.00003 0.00000 0.00003 1.91073 A30 1.91057 0.00000 -0.00003 0.00000 -0.00003 1.91054 D1 1.04763 0.00000 0.00006 0.00003 0.00009 1.04772 D2 -3.14115 0.00000 0.00006 0.00002 0.00009 -3.14107 D3 -1.04688 0.00000 0.00002 0.00002 0.00003 -1.04684 D4 -3.14117 0.00000 0.00006 0.00003 0.00009 -3.14108 D5 -1.04677 0.00000 0.00006 0.00002 0.00009 -1.04668 D6 1.04751 0.00000 0.00002 0.00002 0.00003 1.04755 D7 -1.04681 0.00000 0.00004 0.00003 0.00007 -1.04674 D8 1.04760 0.00000 0.00004 0.00002 0.00007 1.04766 D9 -3.14131 0.00000 -0.00001 0.00002 0.00001 -3.14130 D10 1.04708 0.00000 0.00001 0.00002 0.00003 1.04711 D11 -1.04728 0.00000 0.00003 0.00002 0.00005 -1.04723 D12 3.14154 0.00000 0.00005 0.00003 0.00007 -3.14157 D13 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 D14 1.04712 0.00000 0.00001 0.00002 0.00004 1.04716 D15 -1.04724 0.00000 0.00003 0.00003 0.00005 -1.04718 D16 -1.04731 0.00000 0.00001 0.00002 0.00002 -1.04729 D17 3.14151 0.00000 0.00002 0.00002 0.00004 3.14156 D18 1.04715 0.00000 0.00004 0.00003 0.00006 1.04721 D19 1.04708 0.00000 0.00000 0.00002 0.00003 1.04710 D20 3.14151 0.00000 0.00002 0.00002 0.00004 3.14156 D21 -1.04723 0.00000 0.00004 0.00002 0.00006 -1.04717 D22 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D23 -1.04729 0.00000 0.00001 0.00002 0.00003 -1.04725 D24 1.04715 0.00000 0.00003 0.00002 0.00005 1.04720 D25 -1.04731 0.00000 0.00001 0.00002 0.00003 -1.04728 D26 1.04713 0.00000 0.00003 0.00002 0.00005 1.04718 D27 3.14157 0.00000 0.00004 0.00002 0.00007 -3.14155 D28 1.04656 0.00000 0.00019 0.00002 0.00022 1.04677 D29 -1.04795 0.00000 0.00015 0.00001 0.00016 -1.04779 D30 3.14083 0.00000 0.00015 0.00002 0.00016 3.14100 D31 3.14099 0.00000 0.00021 0.00002 0.00024 3.14123 D32 1.04649 0.00000 0.00017 0.00001 0.00018 1.04667 D33 -1.04792 0.00000 0.00017 0.00002 0.00018 -1.04773 D34 -1.04783 0.00000 0.00019 0.00002 0.00022 -1.04762 D35 3.14085 0.00000 0.00014 0.00001 0.00016 3.14101 D36 1.04645 0.00000 0.00015 0.00002 0.00016 1.04661 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.100018D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277469 0.610428 1.483059 2 1 0 1.370720 0.615306 1.490526 3 1 0 -0.083331 1.642443 1.490673 4 1 0 -0.082551 0.100687 2.380744 5 6 0 0.277647 -1.958463 0.000102 6 1 0 -0.082704 -2.481021 0.890251 7 1 0 -0.082668 -2.481114 -0.890008 8 1 0 1.370907 -1.967260 0.000124 9 6 0 -2.144160 -0.245941 -0.000099 10 1 0 -2.516699 0.781923 -0.000123 11 1 0 -2.516792 -0.759829 -0.890240 12 1 0 -2.516889 -0.759823 0.890006 13 6 0 0.277630 0.610309 -1.483062 14 1 0 1.370882 0.615249 -1.490375 15 1 0 -0.082233 0.100455 -2.380745 16 1 0 -0.083228 1.642302 -1.490833 17 15 0 -0.327771 -0.245981 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093292 1.780257 1.780235 0.000000 5 C 2.966203 3.168669 3.913902 3.168170 0.000000 6 H 3.168312 3.472753 4.166948 2.981071 1.093291 7 H 3.913920 4.167385 4.761445 4.166955 1.093291 8 H 3.168466 2.981769 4.167312 3.472218 1.093295 9 C 2.966043 3.913834 3.167872 3.168406 2.966122 10 H 3.168061 4.166752 2.980645 3.472418 3.913833 11 H 3.913828 4.761491 4.166700 4.167176 3.168332 12 H 3.168238 4.167146 3.471871 2.981406 3.168296 13 C 2.966121 3.168138 3.168389 3.913878 2.966204 14 H 3.168104 2.980901 3.472248 4.166870 3.168703 15 H 3.913878 4.166880 4.167206 4.761489 3.168137 16 H 3.168423 3.472347 2.981506 4.167216 3.913902 17 P 1.816374 2.418337 2.418264 2.418316 1.816350 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168265 3.168230 3.913903 0.000000 10 H 4.167001 4.166990 4.761459 1.093293 0.000000 11 H 3.472382 2.981238 4.167115 1.093292 1.780255 12 H 2.981238 3.472279 4.167104 1.093292 1.780255 13 C 3.913920 3.168346 3.168431 2.966043 3.168097 14 H 4.167395 3.472854 2.981768 3.913834 4.166764 15 H 4.166945 2.981073 3.472118 3.168440 3.472519 16 H 4.761445 4.166959 4.167301 3.167838 2.980647 17 P 2.418265 2.418265 2.418327 1.816390 2.418263 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168203 3.913828 0.000000 14 H 4.167135 4.761492 1.093288 0.000000 15 H 2.981405 4.167186 1.093292 1.780257 0.000000 16 H 3.471770 4.166690 1.093293 1.780245 1.780235 17 P 2.418343 2.418343 1.816374 2.418338 2.418317 16 17 16 H 0.000000 17 P 2.418264 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091721 3.3090499 3.3089321 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815581920 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 off. 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= 0.000023 -0.000013 0.000001 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011717 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000893 0.000000159 0.000000851 2 1 0.000000369 -0.000000675 0.000000071 3 1 0.000000801 -0.000000123 0.000000031 4 1 0.000000224 -0.000000110 -0.000000013 5 6 -0.000000459 -0.000001261 -0.000000016 6 1 -0.000001051 -0.000000102 -0.000000063 7 1 -0.000000943 -0.000000064 0.000000001 8 1 -0.000000838 -0.000000899 0.000000064 9 6 -0.000001198 0.000000891 0.000000015 10 1 0.000000405 0.000001010 -0.000000069 11 1 -0.000000346 0.000000956 0.000000065 12 1 -0.000000351 0.000001074 -0.000000007 13 6 0.000000871 0.000000186 -0.000000850 14 1 0.000000376 -0.000000787 -0.000000123 15 1 0.000000128 -0.000000044 0.000000013 16 1 0.000000907 -0.000000091 0.000000024 17 15 0.000000213 -0.000000120 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001490 RMS 0.000000281 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 1 2 3 4 5 6 DE= -8.38D-10 DEPred=-1.10D-10 R= 7.62D+00 Trust test= 7.62D+00 RLast= 6.38D-04 DXMaxT set to 4.43D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00200 0.00307 0.00310 0.00312 0.03950 Eigenvalues --- 0.04798 0.04799 0.05568 0.05681 0.05681 Eigenvalues --- 0.05683 0.05683 0.05683 0.05684 0.05684 Eigenvalues --- 0.11607 0.14414 0.14418 0.14785 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.21578 Eigenvalues --- 0.21622 0.21623 0.22852 0.34223 0.34402 Eigenvalues --- 0.34435 0.34436 0.34437 0.34439 0.34439 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.49727728D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.30764 -0.49820 0.21385 -0.02703 0.00374 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00001 0.00000 0.00001 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43240 0.00000 0.00001 0.00000 0.00001 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43248 0.00000 0.00001 0.00000 0.00001 3.43249 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00001 0.00000 0.00001 3.43246 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 D1 1.04772 0.00000 0.00001 0.00001 0.00002 1.04774 D2 -3.14107 0.00000 0.00001 0.00001 0.00002 -3.14104 D3 -1.04684 0.00000 0.00001 0.00001 0.00002 -1.04682 D4 -3.14108 0.00000 0.00001 0.00001 0.00002 -3.14105 D5 -1.04668 0.00000 0.00001 0.00001 0.00002 -1.04666 D6 1.04755 0.00000 0.00001 0.00001 0.00002 1.04757 D7 -1.04674 0.00000 0.00001 0.00001 0.00002 -1.04672 D8 1.04766 0.00000 0.00001 0.00001 0.00002 1.04768 D9 -3.14130 0.00000 0.00001 0.00001 0.00002 -3.14128 D10 1.04711 0.00000 0.00001 0.00001 0.00002 1.04713 D11 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 D12 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14155 D13 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 D14 1.04716 0.00000 0.00001 0.00001 0.00002 1.04718 D15 -1.04718 0.00000 0.00001 0.00001 0.00002 -1.04716 D16 -1.04729 0.00000 0.00001 0.00001 0.00002 -1.04727 D17 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D18 1.04721 0.00000 0.00001 0.00001 0.00002 1.04724 D19 1.04710 0.00000 0.00001 0.00001 0.00002 1.04712 D20 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D21 -1.04717 0.00000 0.00001 0.00001 0.00002 -1.04715 D22 3.14148 0.00000 0.00001 0.00001 0.00002 3.14150 D23 -1.04725 0.00000 0.00001 0.00001 0.00002 -1.04723 D24 1.04720 0.00000 0.00001 0.00001 0.00002 1.04722 D25 -1.04728 0.00000 0.00001 0.00001 0.00002 -1.04726 D26 1.04718 0.00000 0.00001 0.00001 0.00002 1.04720 D27 -3.14155 0.00000 0.00001 0.00001 0.00002 -3.14153 D28 1.04677 0.00000 0.00002 0.00000 0.00003 1.04680 D29 -1.04779 0.00000 0.00002 0.00001 0.00002 -1.04777 D30 3.14100 0.00000 0.00002 0.00000 0.00002 3.14102 D31 3.14123 0.00000 0.00003 0.00000 0.00003 3.14126 D32 1.04667 0.00000 0.00002 0.00001 0.00002 1.04669 D33 -1.04773 0.00000 0.00002 0.00000 0.00002 -1.04771 D34 -1.04762 0.00000 0.00002 0.00000 0.00003 -1.04759 D35 3.14101 0.00000 0.00002 0.00001 0.00002 3.14103 D36 1.04661 0.00000 0.00002 0.00000 0.00002 1.04663 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.876489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277470 0.610430 1.483062 2 1 0 1.370721 0.615330 1.490522 3 1 0 -0.083351 1.642437 1.490683 4 1 0 -0.082534 0.100678 2.380746 5 6 0 0.277650 -1.958469 0.000102 6 1 0 -0.082720 -2.481030 0.890241 7 1 0 -0.082650 -2.481111 -0.890018 8 1 0 1.370909 -1.967267 0.000145 9 6 0 -2.144163 -0.245942 -0.000099 10 1 0 -2.516700 0.781923 -0.000144 11 1 0 -2.516796 -0.759847 -0.890230 12 1 0 -2.516893 -0.759804 0.890016 13 6 0 0.277632 0.610310 -1.483065 14 1 0 1.370884 0.615232 -1.490393 15 1 0 -0.082254 0.100472 -2.380748 16 1 0 -0.083208 1.642310 -1.490820 17 15 0 -0.327768 -0.245983 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966211 3.168690 3.913908 3.168167 0.000000 6 H 3.168328 3.472791 4.166955 2.981078 1.093291 7 H 3.913927 4.167398 4.761449 4.166958 1.093291 8 H 3.168466 2.981784 4.167319 3.472198 1.093295 9 C 2.966048 3.913840 3.167862 3.168420 2.966129 10 H 3.168074 4.166759 2.980644 3.472449 3.913839 11 H 3.913834 4.761500 4.166698 4.167184 3.168329 12 H 3.168234 4.167150 3.471842 2.981411 3.168313 13 C 2.966127 3.168136 3.168402 3.913883 2.966211 14 H 3.168125 2.980915 3.472285 4.166883 3.168702 15 H 3.913883 4.166886 4.167209 4.761494 3.168156 16 H 3.168413 3.472319 2.981503 4.167213 3.913908 17 P 1.816378 2.418343 2.418265 2.418319 1.816353 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168260 3.168244 3.913910 0.000000 10 H 4.167002 4.166997 4.761466 1.093293 0.000000 11 H 3.472358 2.981244 4.167119 1.093292 1.780255 12 H 2.981244 3.472313 4.167114 1.093292 1.780255 13 C 3.913927 3.168343 3.168450 2.966048 3.168090 14 H 4.167400 3.472831 2.981779 3.913841 4.166765 15 H 4.166956 2.981082 3.472158 3.168431 3.472488 16 H 4.761449 4.166962 4.167312 3.167851 2.980648 17 P 2.418267 2.418267 2.418331 1.816394 2.418266 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168219 3.913834 0.000000 14 H 4.167144 4.761500 1.093288 0.000000 15 H 2.981407 4.167186 1.093292 1.780258 0.000000 16 H 3.471803 4.166696 1.093293 1.780246 1.780235 17 P 2.418348 2.418348 1.816378 2.418343 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091618 3.3090367 3.3089177 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811267962 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 off. 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= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011717 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000237 -0.000000349 -0.000000199 2 1 0.000000455 -0.000000814 -0.000000080 3 1 0.000000888 -0.000000163 0.000000042 4 1 0.000000177 -0.000000147 0.000000008 5 6 -0.000000989 -0.000000087 -0.000000009 6 1 -0.000001057 -0.000000149 0.000000017 7 1 -0.000001015 -0.000000126 -0.000000047 8 1 -0.000000711 -0.000000746 0.000000029 9 6 0.000000305 0.000000932 0.000000007 10 1 0.000000537 0.000000953 -0.000000032 11 1 -0.000000175 0.000000982 0.000000020 12 1 -0.000000171 0.000001030 0.000000009 13 6 0.000000227 -0.000000336 0.000000200 14 1 0.000000455 -0.000000843 0.000000059 15 1 0.000000152 -0.000000128 -0.000000007 16 1 0.000000917 -0.000000153 -0.000000018 17 15 -0.000000232 0.000000144 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000086 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 1 2 3 4 5 6 7 DE= -3.77D-11 DEPred=-2.88D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.32D-04 DXMaxT set to 4.43D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00159 0.00296 0.00308 0.00310 0.04109 Eigenvalues --- 0.04798 0.04801 0.05589 0.05680 0.05681 Eigenvalues --- 0.05682 0.05683 0.05683 0.05683 0.05684 Eigenvalues --- 0.11652 0.14416 0.14418 0.15074 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.21551 Eigenvalues --- 0.21622 0.21623 0.24711 0.34089 0.34419 Eigenvalues --- 0.34435 0.34436 0.34439 0.34439 0.34439 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.34160847D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.29419 -0.30274 -0.00582 0.01513 -0.00076 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 D1 1.04774 0.00000 0.00000 0.00000 0.00001 1.04775 D2 -3.14104 0.00000 0.00000 0.00000 0.00001 -3.14103 D3 -1.04682 0.00000 0.00001 0.00000 0.00001 -1.04681 D4 -3.14105 0.00000 0.00000 0.00000 0.00001 -3.14105 D5 -1.04666 0.00000 0.00001 0.00000 0.00001 -1.04665 D6 1.04757 0.00000 0.00001 0.00000 0.00001 1.04758 D7 -1.04672 0.00000 0.00000 0.00000 0.00001 -1.04671 D8 1.04768 0.00000 0.00000 0.00000 0.00001 1.04769 D9 -3.14128 0.00000 0.00001 0.00001 0.00001 -3.14127 D10 1.04713 0.00000 0.00001 0.00000 0.00001 1.04714 D11 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D12 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14154 D13 3.14152 0.00000 0.00001 0.00000 0.00001 3.14153 D14 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D15 -1.04716 0.00000 0.00001 0.00000 0.00001 -1.04715 D16 -1.04727 0.00000 0.00001 0.00000 0.00001 -1.04726 D17 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D18 1.04724 0.00000 0.00001 0.00000 0.00001 1.04725 D19 1.04712 0.00000 0.00001 0.00001 0.00001 1.04713 D20 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D21 -1.04715 0.00000 0.00001 0.00000 0.00001 -1.04714 D22 3.14150 0.00000 0.00001 0.00001 0.00001 3.14151 D23 -1.04723 0.00000 0.00001 0.00001 0.00001 -1.04722 D24 1.04722 0.00000 0.00001 0.00000 0.00001 1.04723 D25 -1.04726 0.00000 0.00001 0.00001 0.00001 -1.04725 D26 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D27 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D28 1.04680 0.00000 0.00000 0.00000 0.00000 1.04680 D29 -1.04777 0.00000 0.00000 0.00000 0.00001 -1.04776 D30 3.14102 0.00000 0.00000 0.00000 0.00001 3.14102 D31 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D32 1.04669 0.00000 0.00000 0.00000 0.00000 1.04670 D33 -1.04771 0.00000 0.00000 0.00000 0.00001 -1.04770 D34 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04758 D35 3.14103 0.00000 0.00000 0.00000 0.00001 3.14104 D36 1.04663 0.00000 0.00000 0.00000 0.00001 1.04664 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.692165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277470 0.610429 1.483062 2 1 0 1.370721 0.615337 1.490515 3 1 0 -0.083358 1.642434 1.490689 4 1 0 -0.082525 0.100671 2.380746 5 6 0 0.277649 -1.958468 0.000102 6 1 0 -0.082729 -2.481033 0.890236 7 1 0 -0.082643 -2.481108 -0.890023 8 1 0 1.370909 -1.967266 0.000155 9 6 0 -2.144162 -0.245941 -0.000099 10 1 0 -2.516699 0.781924 -0.000154 11 1 0 -2.516795 -0.759856 -0.890224 12 1 0 -2.516892 -0.759795 0.890022 13 6 0 0.277631 0.610310 -1.483064 14 1 0 1.370884 0.615226 -1.490395 15 1 0 -0.082258 0.100475 -2.380747 16 1 0 -0.083204 1.642312 -1.490818 17 15 0 -0.327769 -0.245982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966210 3.168693 3.913907 3.168161 0.000000 6 H 3.168332 3.472803 4.166956 2.981077 1.093291 7 H 3.913926 4.167398 4.761448 4.166955 1.093291 8 H 3.168459 2.981781 4.167316 3.472182 1.093295 9 C 2.966047 3.913839 3.167858 3.168424 2.966128 10 H 3.168079 4.166760 2.980645 3.472463 3.913838 11 H 3.913832 4.761498 4.166697 4.167184 3.168322 12 H 3.168228 4.167147 3.471828 2.981409 3.168317 13 C 2.966126 3.168130 3.168407 3.913883 2.966210 14 H 3.168126 2.980910 3.472295 4.166881 3.168697 15 H 3.913883 4.166882 4.167212 4.761494 3.168157 16 H 3.168411 3.472308 2.981507 4.167213 3.913907 17 P 1.816377 2.418342 2.418265 2.418319 1.816353 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168255 3.168248 3.913909 0.000000 10 H 4.167000 4.166998 4.761464 1.093293 0.000000 11 H 3.472343 2.981242 4.167116 1.093292 1.780255 12 H 2.981243 3.472326 4.167114 1.093292 1.780255 13 C 3.913926 3.168337 3.168453 2.966048 3.168084 14 H 4.167399 3.472819 2.981779 3.913839 4.166762 15 H 4.166955 2.981078 3.472167 3.168429 3.472477 16 H 4.761448 4.166959 4.167313 3.167853 2.980646 17 P 2.418267 2.418267 2.418331 1.816393 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168222 3.913833 0.000000 14 H 4.167145 4.761498 1.093288 0.000000 15 H 2.981409 4.167185 1.093292 1.780258 0.000000 16 H 3.471814 4.166696 1.093293 1.780246 1.780235 17 P 2.418347 2.418347 1.816377 2.418342 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091633 3.3090390 3.3089199 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811951713 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 off. 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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011717 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000383 -0.000000334 -0.000000072 2 1 0.000000394 -0.000000799 -0.000000022 3 1 0.000000891 -0.000000116 0.000000023 4 1 0.000000177 -0.000000121 -0.000000008 5 6 -0.000000819 -0.000000202 -0.000000004 6 1 -0.000001041 -0.000000125 -0.000000007 7 1 -0.000001028 -0.000000115 -0.000000003 8 1 -0.000000800 -0.000000782 0.000000009 9 6 0.000000093 0.000000845 0.000000002 10 1 0.000000472 0.000001000 -0.000000010 11 1 -0.000000228 0.000001019 0.000000019 12 1 -0.000000226 0.000001034 -0.000000012 13 6 0.000000380 -0.000000329 0.000000073 14 1 0.000000396 -0.000000808 0.000000015 15 1 0.000000169 -0.000000114 0.000000009 16 1 0.000000901 -0.000000113 -0.000000013 17 15 -0.000000114 0.000000061 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001041 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 DE= -2.39D-12 DEPred=-2.69D-12 R= 8.87D-01 Trust test= 8.87D-01 RLast= 5.38D-05 DXMaxT set to 4.43D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00131 0.00277 0.00308 0.00310 0.03953 Eigenvalues --- 0.04798 0.04801 0.05576 0.05680 0.05681 Eigenvalues --- 0.05682 0.05683 0.05683 0.05684 0.05684 Eigenvalues --- 0.11733 0.14417 0.14418 0.14980 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.21598 Eigenvalues --- 0.21623 0.21660 0.24729 0.34150 0.34398 Eigenvalues --- 0.34435 0.34436 0.34438 0.34439 0.34439 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.69423566D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.48751 -0.48310 -0.01484 0.01053 -0.00010 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 D1 1.04775 0.00000 0.00000 0.00000 0.00000 1.04776 D2 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D3 -1.04681 0.00000 0.00000 0.00000 0.00001 -1.04681 D4 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D5 -1.04665 0.00000 0.00000 0.00000 0.00000 -1.04664 D6 1.04758 0.00000 0.00000 0.00000 0.00001 1.04758 D7 -1.04671 0.00000 0.00000 0.00000 0.00000 -1.04670 D8 1.04769 0.00000 0.00000 0.00000 0.00000 1.04770 D9 -3.14127 0.00000 0.00001 0.00000 0.00001 -3.14126 D10 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D13 3.14153 0.00000 0.00000 0.00000 0.00001 3.14153 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D16 -1.04726 0.00000 0.00000 0.00000 0.00001 -1.04725 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D19 1.04713 0.00000 0.00001 0.00000 0.00001 1.04714 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D22 3.14151 0.00000 0.00001 0.00000 0.00001 3.14152 D23 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D24 1.04723 0.00000 0.00000 0.00000 0.00000 1.04724 D25 -1.04725 0.00000 0.00000 0.00000 0.00001 -1.04724 D26 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D27 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D28 1.04680 0.00000 0.00000 0.00000 0.00000 1.04680 D29 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D30 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D31 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D32 1.04670 0.00000 0.00000 0.00000 0.00000 1.04670 D33 -1.04770 0.00000 0.00000 0.00000 0.00000 -1.04770 D34 -1.04758 0.00000 0.00000 0.00000 0.00000 -1.04758 D35 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D36 1.04664 0.00000 0.00000 0.00000 0.00000 1.04664 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.877904D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277470 0.610429 1.483061 2 1 0 1.370722 0.615340 1.490512 3 1 0 -0.083360 1.642433 1.490692 4 1 0 -0.082521 0.100668 2.380746 5 6 0 0.277648 -1.958467 0.000101 6 1 0 -0.082733 -2.481034 0.890233 7 1 0 -0.082639 -2.481106 -0.890026 8 1 0 1.370908 -1.967265 0.000159 9 6 0 -2.144163 -0.245941 -0.000099 10 1 0 -2.516701 0.781923 -0.000159 11 1 0 -2.516795 -0.759860 -0.890222 12 1 0 -2.516892 -0.759791 0.890024 13 6 0 0.277631 0.610310 -1.483064 14 1 0 1.370884 0.615223 -1.490395 15 1 0 -0.082259 0.100475 -2.380747 16 1 0 -0.083201 1.642312 -1.490818 17 15 0 -0.327770 -0.245982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966209 3.168693 3.913907 3.168158 0.000000 6 H 3.168333 3.472808 4.166957 2.981076 1.093291 7 H 3.913925 4.167397 4.761448 4.166954 1.093291 8 H 3.168455 2.981778 4.167313 3.472174 1.093295 9 C 2.966048 3.913839 3.167857 3.168427 2.966128 10 H 3.168082 4.166762 2.980647 3.472470 3.913838 11 H 3.913833 4.761497 4.166697 4.167185 3.168319 12 H 3.168226 4.167146 3.471823 2.981410 3.168318 13 C 2.966126 3.168127 3.168409 3.913882 2.966209 14 H 3.168125 2.980907 3.472299 4.166879 3.168694 15 H 3.913882 4.166880 4.167214 4.761493 3.168157 16 H 3.168411 3.472303 2.981509 4.167214 3.913906 17 P 1.816377 2.418341 2.418265 2.418319 1.816353 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168253 3.168251 3.913909 0.000000 10 H 4.167000 4.166999 4.761464 1.093293 0.000000 11 H 3.472336 2.981242 4.167115 1.093292 1.780255 12 H 2.981243 3.472332 4.167115 1.093292 1.780255 13 C 3.913925 3.168334 3.168454 2.966048 3.168083 14 H 4.167397 3.472812 2.981777 3.913839 4.166762 15 H 4.166954 2.981076 3.472169 3.168428 3.472474 16 H 4.761448 4.166957 4.167313 3.167855 2.980647 17 P 2.418267 2.418267 2.418331 1.816393 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168225 3.913833 0.000000 14 H 4.167147 4.761497 1.093288 0.000000 15 H 2.981411 4.167186 1.093292 1.780258 0.000000 16 H 3.471819 4.166696 1.093293 1.780246 1.780235 17 P 2.418346 2.418346 1.816377 2.418341 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091631 3.3090397 3.3089219 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812237315 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 off. 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= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011717 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000400 -0.000000264 0.000000028 2 1 0.000000390 -0.000000799 -0.000000016 3 1 0.000000875 -0.000000097 0.000000008 4 1 0.000000158 -0.000000120 0.000000005 5 6 -0.000000777 -0.000000327 0.000000003 6 1 -0.000001042 -0.000000100 -0.000000025 7 1 -0.000001039 -0.000000099 0.000000019 8 1 -0.000000854 -0.000000771 0.000000001 9 6 -0.000000007 0.000000841 -0.000000002 10 1 0.000000451 0.000001082 -0.000000001 11 1 -0.000000255 0.000000998 -0.000000044 12 1 -0.000000255 0.000001001 0.000000046 13 6 0.000000404 -0.000000266 -0.000000027 14 1 0.000000389 -0.000000801 0.000000015 15 1 0.000000153 -0.000000115 -0.000000005 16 1 0.000000878 -0.000000093 -0.000000004 17 15 0.000000132 -0.000000070 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001082 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 4.43D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00119 0.00264 0.00308 0.00310 0.03678 Eigenvalues --- 0.04798 0.04802 0.05567 0.05681 0.05681 Eigenvalues --- 0.05682 0.05683 0.05683 0.05684 0.05686 Eigenvalues --- 0.11622 0.14416 0.14418 0.14797 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.21608 Eigenvalues --- 0.21623 0.21749 0.23736 0.34160 0.34381 Eigenvalues --- 0.34435 0.34436 0.34438 0.34439 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34444 0.34522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.28624102D-14. DidBck=T Rises=F RFO-DIIS coefs: 0.65759 0.53687 -0.17461 -0.02226 0.00242 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 D1 1.04776 0.00000 0.00000 0.00000 0.00000 1.04776 D2 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D3 -1.04681 0.00000 0.00000 0.00000 0.00000 -1.04681 D4 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D5 -1.04664 0.00000 0.00000 0.00000 0.00000 -1.04664 D6 1.04758 0.00000 0.00000 0.00000 0.00000 1.04758 D7 -1.04670 0.00000 0.00000 0.00000 0.00000 -1.04670 D8 1.04770 0.00000 0.00000 0.00000 0.00000 1.04770 D9 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D13 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D19 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D22 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D23 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D26 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D27 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D28 1.04680 0.00000 0.00000 0.00000 0.00000 1.04681 D29 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D30 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D31 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D32 1.04670 0.00000 0.00000 0.00000 0.00000 1.04670 D33 -1.04770 0.00000 0.00000 0.00000 0.00000 -1.04770 D34 -1.04758 0.00000 0.00000 0.00000 0.00000 -1.04758 D35 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D36 1.04664 0.00000 0.00000 0.00000 0.00000 1.04664 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.887038D-14 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) 1.8164 -DE/DX = 0.0 ! ! 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) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0117 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9307 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0092 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9248 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0116 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0098 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9267 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0098 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9267 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9312 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.011 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.011 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9238 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0103 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9298 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9298 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0117 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0105 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9307 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0092 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9248 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4766 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4659 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4709 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4714 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4766 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.466 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.032 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9678 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9777 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9684 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9682 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0219 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9716 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0287 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9812 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.997 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9999 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9969 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9967 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9997 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9972 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0032 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9999 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.003 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9965 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9999 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9966 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9956 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.001 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0024 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0025 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0009 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9957 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9775 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0321 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9676 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.981 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9714 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0289 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0221 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9683 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277470 0.610429 1.483061 2 1 0 1.370722 0.615340 1.490512 3 1 0 -0.083360 1.642433 1.490692 4 1 0 -0.082521 0.100668 2.380746 5 6 0 0.277648 -1.958467 0.000101 6 1 0 -0.082733 -2.481034 0.890233 7 1 0 -0.082639 -2.481106 -0.890026 8 1 0 1.370908 -1.967265 0.000159 9 6 0 -2.144163 -0.245941 -0.000099 10 1 0 -2.516701 0.781923 -0.000159 11 1 0 -2.516795 -0.759860 -0.890222 12 1 0 -2.516892 -0.759791 0.890024 13 6 0 0.277631 0.610310 -1.483064 14 1 0 1.370884 0.615223 -1.490395 15 1 0 -0.082259 0.100475 -2.380747 16 1 0 -0.083201 1.642312 -1.490818 17 15 0 -0.327770 -0.245982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966209 3.168693 3.913907 3.168158 0.000000 6 H 3.168333 3.472808 4.166957 2.981076 1.093291 7 H 3.913925 4.167397 4.761448 4.166954 1.093291 8 H 3.168455 2.981778 4.167313 3.472174 1.093295 9 C 2.966048 3.913839 3.167857 3.168427 2.966128 10 H 3.168082 4.166762 2.980647 3.472470 3.913838 11 H 3.913833 4.761497 4.166697 4.167185 3.168319 12 H 3.168226 4.167146 3.471823 2.981410 3.168318 13 C 2.966126 3.168127 3.168409 3.913882 2.966209 14 H 3.168125 2.980907 3.472299 4.166879 3.168694 15 H 3.913882 4.166880 4.167214 4.761493 3.168157 16 H 3.168411 3.472303 2.981509 4.167214 3.913906 17 P 1.816377 2.418341 2.418265 2.418319 1.816353 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168253 3.168251 3.913909 0.000000 10 H 4.167000 4.166999 4.761464 1.093293 0.000000 11 H 3.472336 2.981242 4.167115 1.093292 1.780255 12 H 2.981243 3.472332 4.167115 1.093292 1.780255 13 C 3.913925 3.168334 3.168454 2.966048 3.168083 14 H 4.167397 3.472812 2.981777 3.913839 4.166762 15 H 4.166954 2.981076 3.472169 3.168428 3.472474 16 H 4.761448 4.166957 4.167313 3.167855 2.980647 17 P 2.418267 2.418267 2.418331 1.816393 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168225 3.913833 0.000000 14 H 4.167147 4.761497 1.093288 0.000000 15 H 2.981411 4.167186 1.093292 1.780258 0.000000 16 H 3.471819 4.166696 1.093293 1.780246 1.780235 17 P 2.418346 2.418346 1.816377 2.418341 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091631 3.3090397 3.3089219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377517 0.377511 0.377514 -0.032263 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 -0.001793 -0.000137 3 H 0.377511 -0.016360 0.484061 -0.016362 0.001668 0.000006 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001796 0.000785 5 C -0.032263 -0.001793 0.001668 -0.001796 5.135733 0.377513 6 H -0.001796 -0.000137 0.000006 0.000785 0.377513 0.484051 7 H 0.001668 0.000006 -0.000029 0.000006 0.377513 -0.016359 8 H -0.001794 0.000784 0.000006 -0.000137 0.377516 -0.016361 9 C -0.032272 0.001668 -0.001798 -0.001794 -0.032268 -0.001796 10 H -0.001796 0.000006 0.000786 -0.000137 0.001668 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 -0.000137 12 H -0.001794 0.000006 -0.000137 0.000785 -0.001794 0.000785 13 C -0.032267 -0.001796 -0.001794 0.001668 -0.032263 0.001668 14 H -0.001796 0.000786 -0.000137 0.000006 -0.001793 0.000006 15 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 0.000006 16 H -0.001794 -0.000137 0.000784 0.000006 0.001668 -0.000029 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032272 -0.001796 0.001668 -0.001794 2 H 0.000006 0.000784 0.001668 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001798 0.000786 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000785 5 C 0.377513 0.377516 -0.032268 0.001668 -0.001794 -0.001794 6 H -0.016359 -0.016361 -0.001796 0.000006 -0.000137 0.000785 7 H 0.484051 -0.016361 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016361 0.484050 0.001668 -0.000029 0.000006 0.000006 9 C -0.001796 0.001668 5.135750 0.377511 0.377515 0.377515 10 H 0.000006 -0.000029 0.377511 0.484065 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377515 -0.016360 0.484057 -0.016360 12 H -0.000137 0.000006 0.377515 -0.016360 -0.016360 0.484057 13 C -0.001796 -0.001794 -0.032272 -0.001796 -0.001794 0.001668 14 H -0.000137 0.000784 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001794 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001798 0.000786 -0.000137 0.000006 17 P -0.021432 -0.021437 0.345296 -0.021434 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 2 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 3 H -0.001794 -0.000137 0.000006 0.000784 -0.021431 4 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 5 C -0.032263 -0.001793 -0.001796 0.001668 0.345288 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 7 H -0.001796 -0.000137 0.000785 0.000006 -0.021432 8 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 9 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 10 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 11 H -0.001794 0.000006 0.000785 -0.000137 -0.021436 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484052 -0.016359 -0.016360 -0.021438 15 H 0.377514 -0.016359 0.484054 -0.016362 -0.021434 16 H 0.377511 -0.016360 -0.016362 0.484061 -0.021431 17 P 0.345291 -0.021438 -0.021434 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193222 7 H 0.193222 8 H 0.193225 9 C -0.511008 10 H 0.193211 11 H 0.193216 12 H 0.193216 13 C -0.511009 14 H 0.193219 15 H 0.193219 16 H 0.193217 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068661 9 C 0.068636 13 C 0.068645 17 P 0.725412 Electronic spatial extent (au): = 633.0945 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5745 Y= -1.1814 Z= 0.0000 Tot= 1.9684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7485 YY= -30.9728 ZZ= -31.2639 XY= 0.3870 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2466 YY= 0.0223 ZZ= -0.2688 XY= 0.3870 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.2906 YYY= 21.3714 ZZZ= 0.0000 XYY= 11.2997 XXY= 7.5635 XXZ= -0.0003 XZZ= 11.3953 YZZ= 9.3086 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.1713 YYYY= -244.7723 ZZZZ= -235.0193 XXXY= -6.9498 XXXZ= 0.0011 YYYX= -13.4317 YYYZ= -0.0005 ZZZX= -0.0013 ZZZY= 0.0009 XXYY= -88.2506 XXZZ= -86.3952 YYZZ= -81.0277 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 2.2431 N-N= 2.626812237315D+02 E-N=-1.693579590538D+03 KE= 4.978542995055D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\25 -Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity in t=ultrafine\\[P(CH3)4]+ optimisation\\1,1\C,0.2774702892,0.6104288886, 1.4830614273\H,1.3707216183,0.6153399756,1.4905119424\H,-0.0833602719, 1.6424328502,1.4906916475\H,-0.0825206672,0.1006679558,2.3807460006\C, 0.2776482065,-1.9584668216,0.0001014201\H,-0.0827326582,-2.4810338032, 0.8902331483\H,-0.0826390908,-2.4811057818,-0.890025923\H,1.3709082687 ,-1.9672647147,0.0001592001\C,-2.1441627694,-0.2459410105,-0.000098596 3\H,-2.5167006358,0.781923434,-0.0001589298\H,-2.5167953776,-0.7598601 475,-0.8902216262\H,-2.5168919405,-0.7597906791,0.8900241086\C,0.27763 14607,0.6103100876,-1.4830642001\H,1.3708836061,0.6152234719,-1.490394 7343\H,-0.0822592884,0.1004754598,-2.3807470929\H,-0.083201028,1.64231 24558,-1.4908178282\P,-0.3277697216,-0.245981621,0.0000000359\\Version =ES64L-G09RevD.01\HF=-500.8270117\RMSD=5.957e-09\RMSF=4.879e-07\Dipole =0.0000792,-0.000052,0.\Quadrupole=0.1833073,0.0165591,-0.1998664,0.28 77338,-0.0000002,0.\PG=C01 [X(C4H12P1)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 11 minutes 31.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:31:19 2014.