Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106922/Gau-18593.inp" -scrdir="/home/scan-user-1/run/106922/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18594. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019862.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- P(CH3)4+ Optimization 631G B3LYP -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.27523 0.62004 -0.28882 H 1.23143 1.0914 -1.2484 H 1.48245 1.35517 0.46054 H 2.05036 -0.11757 -0.28883 C -0.29883 -1.03408 -1.02949 H -1.23728 -1.5031 -0.81916 H -0.34283 -0.56269 -1.98905 H 0.4764 -1.77159 -1.02963 C 0.04602 -0.6717 1.3183 H 0.25515 0.06313 2.06743 H -0.89315 -1.13894 1.52937 H 0.81987 -1.41066 1.3177 P -0.01416 -0.02413 0. C -1.20557 1.35171 0.00001 H -1.20346 1.82536 -0.95945 H -2.18498 0.97539 0.20984 H -0.92871 2.06326 0.74964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.82 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4713 estimate D2E/DX2 ! ! A21 A(1,13,14) 104.0593 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 113.1168 estimate D2E/DX2 ! ! A24 A(9,13,14) 111.0888 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -61.1862 estimate D2E/DX2 ! ! D4 D(3,1,13,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,13,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 58.8138 estimate D2E/DX2 ! ! D7 D(4,1,13,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,13,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 178.8138 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 179.9889 estimate D2E/DX2 ! ! D11 D(6,5,13,9) 59.9889 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -64.4749 estimate D2E/DX2 ! ! D13 D(7,5,13,1) -60.0111 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 179.9889 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 55.5251 estimate D2E/DX2 ! ! D16 D(8,5,13,1) 59.9889 estimate D2E/DX2 ! ! D17 D(8,5,13,9) -60.0111 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 175.5251 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 59.8889 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 179.8889 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -54.4733 estimate D2E/DX2 ! ! D22 D(11,9,13,1) 179.8889 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -60.1111 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 65.5267 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -60.1111 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 59.8889 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -174.4733 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 60.3195 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -179.6805 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -59.6805 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -58.4005 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 61.5996 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -178.4004 estimate D2E/DX2 ! ! D34 D(9,13,14,15) 178.0213 estimate D2E/DX2 ! ! D35 D(9,13,14,16) -61.9787 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 58.0213 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 1.275232 0.620039 -0.288819 2 1 0 1.231426 1.091402 -1.248402 3 1 0 1.482445 1.355174 0.460540 4 1 0 2.050362 -0.117575 -0.288826 5 6 0 -0.298835 -1.034081 -1.029494 6 1 0 -1.237280 -1.503101 -0.819157 7 1 0 -0.342832 -0.562688 -1.989052 8 1 0 0.476395 -1.771590 -1.029631 9 6 0 0.046022 -0.671704 1.318304 10 1 0 0.255153 0.063129 2.067427 11 1 0 -0.893148 -1.138939 1.529371 12 1 0 0.819868 -1.410664 1.317695 13 15 0 -0.014159 -0.024130 0.000000 14 6 0 -1.205570 1.351712 0.000010 15 1 0 -1.203459 1.825355 -0.959447 16 1 0 -2.184985 0.975394 0.209844 17 1 0 -0.928709 2.063262 0.749641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.628174 3.331921 2.628174 0.000000 6 H 3.331921 3.606966 4.147802 3.606872 1.070000 7 H 2.628263 2.400596 3.606984 2.969221 1.070000 8 H 2.628085 2.968948 3.606854 2.400402 1.070000 9 C 2.400500 3.331922 2.628175 2.628175 2.400500 10 H 2.627282 3.606269 2.399523 2.967719 3.331920 11 H 3.331921 4.147802 3.606445 3.607392 2.629067 12 H 2.629068 3.607571 2.970452 2.401480 2.627281 13 P 1.470000 2.086720 2.086720 2.086720 1.470000 14 C 2.602527 2.750498 2.727182 3.583758 2.752101 15 H 2.836624 2.559462 3.074331 3.848644 2.999938 16 H 3.513979 3.716423 3.695555 4.402433 3.021839 17 H 2.831722 3.098850 2.529552 3.835274 3.627065 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628084 3.331921 2.628264 0.000000 10 H 3.607326 4.147802 3.606509 1.070000 0.000000 11 H 2.401380 3.607522 2.970587 1.070000 1.747303 12 H 2.967581 3.606316 2.399621 1.070000 1.747303 13 P 2.086720 2.086720 2.086720 1.470000 2.086720 14 C 2.970185 2.892337 3.693803 2.720036 2.840488 15 H 3.331583 2.739254 3.970497 3.603423 3.794069 16 H 2.846037 3.254898 4.020592 2.986471 3.199550 17 H 3.908361 3.839180 4.454909 2.958635 2.671821 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 P 2.086720 2.086720 0.000000 14 C 2.939370 3.670070 1.820000 0.000000 15 H 3.882982 4.444215 2.399076 1.070000 0.000000 16 H 2.807205 3.993714 2.399076 1.070000 1.747303 17 H 3.295958 3.930442 2.399076 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186480 -0.288845 1.420206 2 1 0 0.238984 -1.248433 1.627742 3 1 0 0.333881 0.460501 1.979317 4 1 0 -1.219502 -0.288851 1.699071 5 6 0 -0.781575 -1.029475 -0.784273 6 1 0 -0.694541 -0.819120 -1.829775 7 1 0 -0.355986 -1.989040 -0.576884 8 1 0 -1.814559 -1.029612 -0.505268 9 6 0 -0.651201 1.318313 -0.301270 10 1 0 -0.132095 2.067423 0.259322 11 1 0 -0.562266 1.529399 -1.346465 12 1 0 -1.684707 1.317704 -0.024202 13 15 0 -0.066686 0.000000 -0.016149 14 6 0 1.727948 0.000007 -0.318954 15 1 0 2.131495 -0.959457 -0.071005 16 1 0 1.915473 0.209858 -1.351280 17 1 0 2.191962 0.749623 0.287401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8899787 4.1444861 4.1138988 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 299.1829513855 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.70D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-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) = -500.559862017 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26635 -10.35317 -10.35122 -10.34989 -10.34504 Alpha occ. eigenvalues -- -6.76880 -4.92818 -4.92813 -4.92691 -1.10522 Alpha occ. eigenvalues -- -0.94767 -0.94582 -0.89685 -0.73177 -0.70527 Alpha occ. eigenvalues -- -0.68512 -0.68463 -0.63538 -0.63413 -0.58874 Alpha occ. eigenvalues -- -0.58227 -0.57984 -0.56730 -0.56479 -0.52533 Alpha virt. eigenvalues -- -0.11664 -0.11115 -0.07421 -0.07308 -0.05711 Alpha virt. eigenvalues -- -0.05393 -0.03020 -0.02695 -0.02522 0.02938 Alpha virt. eigenvalues -- 0.03381 0.03568 0.04359 0.04922 0.05654 Alpha virt. eigenvalues -- 0.14391 0.19998 0.21176 0.21408 0.27435 Alpha virt. eigenvalues -- 0.28119 0.34954 0.41933 0.42372 0.42988 Alpha virt. eigenvalues -- 0.47732 0.50693 0.51042 0.53015 0.53180 Alpha virt. eigenvalues -- 0.56266 0.60260 0.62248 0.63498 0.67329 Alpha virt. eigenvalues -- 0.67407 0.67881 0.69437 0.70634 0.71245 Alpha virt. eigenvalues -- 0.72613 0.78466 0.78716 0.79372 0.79733 Alpha virt. eigenvalues -- 0.79879 0.91503 1.14189 1.17322 1.17572 Alpha virt. eigenvalues -- 1.21266 1.24195 1.27881 1.28039 1.29378 Alpha virt. eigenvalues -- 1.29565 1.40756 1.41165 1.59676 1.64522 Alpha virt. eigenvalues -- 1.69833 1.82611 1.82698 1.83345 1.84838 Alpha virt. eigenvalues -- 1.86334 1.89056 1.90114 1.92491 1.93337 Alpha virt. eigenvalues -- 1.94081 1.94431 1.95695 1.96359 2.11453 Alpha virt. eigenvalues -- 2.15606 2.17602 2.20294 2.20939 2.21201 Alpha virt. eigenvalues -- 2.32088 2.32435 2.32900 2.36741 2.37307 Alpha virt. eigenvalues -- 2.49493 2.50139 2.51329 2.52283 2.67201 Alpha virt. eigenvalues -- 2.67878 2.69075 2.70126 2.70810 2.75924 Alpha virt. eigenvalues -- 2.76878 2.77443 2.99531 3.08048 3.08439 Alpha virt. eigenvalues -- 3.08576 3.23176 3.24595 3.24704 3.24935 Alpha virt. eigenvalues -- 3.28623 3.28673 3.35457 3.36138 3.45884 Alpha virt. eigenvalues -- 4.33756 4.38169 4.39076 4.42274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123269 0.387834 0.387021 0.371848 -0.082496 0.006857 2 H 0.387834 0.473822 -0.007749 -0.010888 -0.007047 0.000232 3 H 0.387021 -0.007749 0.473109 -0.010869 0.006638 -0.000182 4 H 0.371848 -0.010888 -0.010869 0.484909 -0.011749 0.000049 5 C -0.082496 -0.007047 0.006638 -0.011749 5.112679 0.387700 6 H 0.006857 0.000232 -0.000182 0.000049 0.387700 0.472710 7 H -0.006992 0.001908 0.000212 -0.000724 0.384755 -0.006957 8 H -0.011845 -0.000648 0.000123 0.001705 0.372994 -0.011139 9 C -0.083018 0.006674 -0.007346 -0.011708 -0.081348 -0.006097 10 H -0.007289 0.000211 0.001786 -0.000699 0.006589 0.000228 11 H 0.006883 -0.000181 0.000231 0.000061 -0.006125 0.002353 12 H -0.011802 0.000117 -0.000639 0.001865 -0.011730 -0.000775 13 P 0.404227 -0.036617 -0.034891 -0.015199 0.406350 -0.041298 14 C -0.069553 -0.008373 -0.008845 0.004774 -0.053429 -0.005623 15 H -0.003388 0.000834 -0.000267 -0.000021 -0.002954 -0.000104 16 H 0.003725 0.000233 0.000249 -0.000110 -0.002119 0.000597 17 H -0.003776 -0.000232 0.000757 -0.000018 0.002760 0.000131 7 8 9 10 11 12 1 C -0.006992 -0.011845 -0.083018 -0.007289 0.006883 -0.011802 2 H 0.001908 -0.000648 0.006674 0.000211 -0.000181 0.000117 3 H 0.000212 0.000123 -0.007346 0.001786 0.000231 -0.000639 4 H -0.000724 0.001705 -0.011708 -0.000699 0.000061 0.001865 5 C 0.384755 0.372994 -0.081348 0.006589 -0.006125 -0.011730 6 H -0.006957 -0.011139 -0.006097 0.000228 0.002353 -0.000775 7 H 0.469514 -0.010715 0.006600 -0.000187 0.000225 0.000077 8 H -0.010715 0.469333 -0.011752 0.000092 -0.000744 0.001141 9 C 0.006600 -0.011752 5.112301 0.384155 0.388037 0.372888 10 H -0.000187 0.000092 0.384155 0.469445 -0.007119 -0.010691 11 H 0.000225 -0.000744 0.388037 -0.007119 0.473419 -0.011127 12 H 0.000077 0.001141 0.372888 -0.010691 -0.011127 0.472740 13 P -0.035258 -0.010936 0.407928 -0.033413 -0.041297 -0.012003 14 C -0.006961 0.003383 -0.056842 -0.007630 -0.005834 0.003655 15 H 0.000414 -0.000053 0.002952 0.000175 0.000142 -0.000076 16 H -0.000143 -0.000057 -0.002169 -0.000176 0.000687 -0.000055 17 H 0.000152 -0.000069 -0.003338 0.000428 -0.000113 -0.000046 13 14 15 16 17 1 C 0.404227 -0.069553 -0.003388 0.003725 -0.003776 2 H -0.036617 -0.008373 0.000834 0.000233 -0.000232 3 H -0.034891 -0.008845 -0.000267 0.000249 0.000757 4 H -0.015199 0.004774 -0.000021 -0.000110 -0.000018 5 C 0.406350 -0.053429 -0.002954 -0.002119 0.002760 6 H -0.041298 -0.005623 -0.000104 0.000597 0.000131 7 H -0.035258 -0.006961 0.000414 -0.000143 0.000152 8 H -0.010936 0.003383 -0.000053 -0.000057 -0.000069 9 C 0.407928 -0.056842 0.002952 -0.002169 -0.003338 10 H -0.033413 -0.007630 0.000175 -0.000176 0.000428 11 H -0.041297 -0.005834 0.000142 0.000687 -0.000113 12 H -0.012003 0.003655 -0.000076 -0.000055 -0.000046 13 P 13.303248 0.421591 -0.017611 -0.023422 -0.015442 14 C 0.421591 5.145178 0.377677 0.377423 0.377397 15 H -0.017611 0.377677 0.493154 -0.015237 -0.016855 16 H -0.023422 0.377423 -0.015237 0.497831 -0.015683 17 H -0.015442 0.377397 -0.016855 -0.015683 0.491700 Mulliken charges: 1 1 C -0.411504 2 H 0.199870 3 H 0.200663 4 H 0.196773 5 C -0.421467 6 H 0.201318 7 H 0.204079 8 H 0.209187 9 C -0.417917 10 H 0.204095 11 H 0.200502 12 H 0.206459 13 P 0.374042 14 C -0.487989 15 H 0.181217 16 H 0.178425 17 H 0.182247 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.185802 5 C 0.193117 9 C 0.193140 13 P 0.374042 14 C 0.053899 Electronic spatial extent (au): = 481.4984 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7035 Y= 0.0003 Z= 0.0132 Tot= 0.7036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2619 YY= -31.8615 ZZ= -32.2032 XY= 0.0110 XZ= 0.2953 YZ= 0.0603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5136 YY= -0.0859 ZZ= -0.4277 XY= 0.0110 XZ= 0.2953 YZ= 0.0603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4850 YYY= -0.7670 ZZZ= -1.5480 XYY= -0.1990 XXY= -0.0004 XXZ= 0.5324 XZZ= -0.7014 YZZ= 0.7712 YYZ= 0.8690 XYZ= 0.1001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.0076 YYYY= -173.8053 ZZZZ= -172.1188 XXXY= 0.3220 XXXZ= -2.0036 YYYX= -1.6250 YYYZ= 0.5565 ZZZX= 0.7775 ZZZY= -0.9126 XXYY= -67.7677 XXZZ= -68.6865 YYZZ= -59.0016 XXYZ= 0.7901 YYXZ= 3.0098 ZZXY= 1.3912 N-N= 2.991829513855D+02 E-N=-1.768498570250D+03 KE= 5.009925648367D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.268326451 0.140033871 -0.061255257 2 1 0.010747400 0.011281005 -0.013595930 3 1 0.013622694 0.014117380 0.005972013 4 1 0.020684627 -0.004543747 -0.002442154 5 6 -0.075808284 -0.199029338 -0.217136836 6 1 -0.014353009 -0.014767519 -0.007039913 7 1 -0.003298265 -0.003392167 -0.020724302 8 1 0.008082443 -0.016151000 -0.006476030 9 6 -0.000884882 -0.124831939 0.278243506 10 1 0.002811825 0.002938224 0.020582861 11 1 -0.011137077 -0.011294282 0.014742732 12 1 0.010246514 -0.014188069 0.008844383 13 15 -0.213018509 0.221748739 0.000081852 14 6 -0.000557852 -0.019442538 0.000176525 15 1 -0.001356824 0.008051229 -0.014172091 16 1 -0.017477760 -0.001507248 0.002954218 17 1 0.003370509 0.010977400 0.011244422 ------------------------------------------------------------------- Cartesian Forces: Max 0.278243506 RMS 0.086379459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.359393958 RMS 0.068596007 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.05530 0.05530 0.05530 0.06152 Eigenvalues --- 0.06152 0.07078 0.08046 0.09107 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 Eigenvalues --- 0.15771 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16680 0.24602 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-3.27065336D-01 EMin= 8.99690587D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.07190174 RMS(Int)= 0.00019330 Iteration 2 RMS(Cart)= 0.00027155 RMS(Int)= 0.00004815 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01672 0.00000 0.01352 0.01352 2.03553 R2 2.02201 0.01652 0.00000 0.01336 0.01336 2.03537 R3 2.02201 0.01812 0.00000 0.01465 0.01465 2.03666 R4 2.77790 0.35939 0.00000 0.16905 0.16905 2.94694 R5 2.02201 0.01768 0.00000 0.01430 0.01430 2.03630 R6 2.02201 0.01723 0.00000 0.01393 0.01393 2.03594 R7 2.02201 0.01699 0.00000 0.01374 0.01374 2.03575 R8 2.77790 0.35290 0.00000 0.16599 0.16599 2.94389 R9 2.02201 0.01698 0.00000 0.01373 0.01373 2.03574 R10 2.02201 0.01762 0.00000 0.01425 0.01425 2.03625 R11 2.02201 0.01720 0.00000 0.01391 0.01391 2.03592 R12 2.77790 0.35411 0.00000 0.16656 0.16656 2.94446 R13 3.43930 0.00904 0.00000 0.00892 0.00892 3.44822 R14 2.02201 0.01627 0.00000 0.01316 0.01316 2.03516 R15 2.02201 0.01711 0.00000 0.01383 0.01383 2.03584 R16 2.02201 0.01605 0.00000 0.01298 0.01298 2.03499 A1 1.91063 -0.01238 0.00000 -0.01436 -0.01447 1.89616 A2 1.91063 -0.01180 0.00000 -0.01371 -0.01381 1.89683 A3 1.91063 0.01250 0.00000 0.01452 0.01442 1.92505 A4 1.91063 -0.01176 0.00000 -0.01366 -0.01375 1.89688 A5 1.91063 0.01250 0.00000 0.01452 0.01441 1.92505 A6 1.91063 0.01094 0.00000 0.01269 0.01260 1.92323 A7 1.91063 -0.01292 0.00000 -0.01491 -0.01505 1.89559 A8 1.91063 -0.01085 0.00000 -0.01265 -0.01272 1.89791 A9 1.91063 0.01377 0.00000 0.01601 0.01591 1.92654 A10 1.91063 -0.01065 0.00000 -0.01242 -0.01249 1.89815 A11 1.91063 0.01339 0.00000 0.01558 0.01547 1.92611 A12 1.91063 0.00727 0.00000 0.00839 0.00832 1.91896 A13 1.91063 -0.01280 0.00000 -0.01478 -0.01491 1.89572 A14 1.91063 -0.01082 0.00000 -0.01261 -0.01268 1.89796 A15 1.91063 0.01311 0.00000 0.01524 0.01514 1.92577 A16 1.91063 -0.01107 0.00000 -0.01290 -0.01297 1.89766 A17 1.91063 0.01352 0.00000 0.01572 0.01561 1.92624 A18 1.91063 0.00807 0.00000 0.00933 0.00926 1.91989 A19 1.91063 0.00120 0.00000 0.00223 0.00223 1.91286 A20 1.91063 0.00028 0.00000 0.00137 0.00136 1.91199 A21 1.81618 0.00574 0.00000 0.00647 0.00648 1.82266 A22 1.91063 0.00727 0.00000 0.00826 0.00820 1.91884 A23 1.97426 -0.00874 0.00000 -0.01093 -0.01092 1.96334 A24 1.93887 -0.00569 0.00000 -0.00722 -0.00722 1.93165 A25 1.91063 0.00110 0.00000 0.00126 0.00125 1.91188 A26 1.91063 0.00667 0.00000 0.00782 0.00782 1.91845 A27 1.91063 -0.00038 0.00000 -0.00050 -0.00050 1.91014 A28 1.91063 -0.00344 0.00000 -0.00389 -0.00390 1.90673 A29 1.91063 -0.00100 0.00000 -0.00132 -0.00132 1.90931 A30 1.91063 -0.00294 0.00000 -0.00337 -0.00337 1.90726 D1 1.04720 -0.00545 0.00000 -0.00685 -0.00684 1.04036 D2 3.14159 0.00436 0.00000 0.00547 0.00545 -3.13614 D3 -1.06790 0.00097 0.00000 0.00122 0.00121 -1.06669 D4 3.14159 -0.00530 0.00000 -0.00665 -0.00663 3.13496 D5 -1.04720 0.00450 0.00000 0.00567 0.00566 -1.04154 D6 1.02650 0.00111 0.00000 0.00142 0.00142 1.02792 D7 -1.04720 -0.00535 0.00000 -0.00672 -0.00670 -1.05390 D8 1.04720 0.00445 0.00000 0.00560 0.00559 1.05279 D9 3.12089 0.00106 0.00000 0.00135 0.00135 3.12224 D10 3.14140 0.00062 0.00000 0.00129 0.00129 -3.14050 D11 1.04700 -0.00490 0.00000 -0.00681 -0.00685 1.04016 D12 -1.12530 0.00331 0.00000 0.00423 0.00423 -1.12107 D13 -1.04739 0.00143 0.00000 0.00238 0.00241 -1.04498 D14 3.14140 -0.00410 0.00000 -0.00572 -0.00572 3.13568 D15 0.96910 0.00411 0.00000 0.00532 0.00535 0.97445 D16 1.04700 0.00103 0.00000 0.00185 0.00186 1.04886 D17 -1.04739 -0.00449 0.00000 -0.00625 -0.00628 -1.05367 D18 3.06349 0.00372 0.00000 0.00479 0.00480 3.06829 D19 1.04526 -0.00114 0.00000 -0.00193 -0.00195 1.04331 D20 3.13965 0.00495 0.00000 0.00670 0.00671 -3.13683 D21 -0.95074 -0.00505 0.00000 -0.00649 -0.00652 -0.95726 D22 3.13965 -0.00051 0.00000 -0.00108 -0.00107 3.13858 D23 -1.04914 0.00558 0.00000 0.00755 0.00759 -1.04155 D24 1.14366 -0.00442 0.00000 -0.00564 -0.00564 1.13802 D25 -1.04914 -0.00085 0.00000 -0.00154 -0.00155 -1.05068 D26 1.04526 0.00524 0.00000 0.00709 0.00711 1.05237 D27 -3.04513 -0.00476 0.00000 -0.00610 -0.00611 -3.05125 D28 1.05277 -0.00056 0.00000 -0.00089 -0.00090 1.05188 D29 -3.13602 -0.00001 0.00000 -0.00010 -0.00010 -3.13612 D30 -1.04162 0.00023 0.00000 0.00026 0.00026 -1.04136 D31 -1.01928 -0.00105 0.00000 -0.00194 -0.00191 -1.02119 D32 1.07512 -0.00050 0.00000 -0.00115 -0.00111 1.07400 D33 -3.11368 -0.00026 0.00000 -0.00079 -0.00075 -3.11443 D34 3.10706 0.00026 0.00000 0.00088 0.00084 3.10790 D35 -1.08173 0.00081 0.00000 0.00167 0.00163 -1.08010 D36 1.01266 0.00105 0.00000 0.00203 0.00199 1.01466 Item Value Threshold Converged? Maximum Force 0.359394 0.000450 NO RMS Force 0.068596 0.000300 NO Maximum Displacement 0.184893 0.001800 NO RMS Displacement 0.071940 0.001200 NO Predicted change in Energy=-1.475047D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343734 0.670930 -0.306113 2 1 0 1.315012 1.150149 -1.270369 3 1 0 1.566543 1.413947 0.441123 4 1 0 2.132688 -0.063301 -0.308909 5 6 0 -0.335452 -1.074634 -1.094713 6 1 0 -1.280149 -1.553281 -0.895735 7 1 0 -0.383093 -0.610260 -2.065700 8 1 0 0.437076 -1.825336 -1.107307 9 6 0 0.033219 -0.691050 1.400747 10 1 0 0.242955 0.040038 2.163651 11 1 0 -0.908011 -1.164219 1.627213 12 1 0 0.808654 -1.438845 1.415296 13 15 0 -0.024969 -0.010801 0.000148 14 6 0 -1.226915 1.362125 0.000171 15 1 0 -1.227845 1.840134 -0.964896 16 1 0 -2.214077 0.985715 0.210997 17 1 0 -0.951444 2.079686 0.754404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077156 0.000000 3 H 1.077070 1.749874 0.000000 4 H 1.077753 1.750846 1.750808 0.000000 5 C 2.547263 2.775707 3.488468 2.780647 0.000000 6 H 3.489918 3.766131 4.323804 3.769862 1.077565 7 H 2.778404 2.571994 3.765987 3.116831 1.077372 8 H 2.774038 3.106586 3.763813 2.572413 1.077270 9 C 2.546726 3.488247 2.775423 2.779346 2.551543 10 H 2.776594 3.764856 2.570333 3.113731 3.491988 11 H 3.489395 4.323669 3.765258 3.769144 2.782935 12 H 2.775016 3.764583 3.108349 2.572561 2.782404 13 P 1.559456 2.181185 2.181118 2.180311 1.557839 14 C 2.679514 2.849666 2.828521 3.662554 2.816251 15 H 2.900698 2.652454 3.157076 3.917469 3.051081 16 H 3.608948 3.830920 3.811748 4.501678 3.078822 17 H 2.894327 3.178139 2.623283 3.903191 3.707885 6 7 8 9 10 6 H 0.000000 7 H 1.750090 0.000000 8 H 1.751467 1.751458 0.000000 9 C 2.782482 3.492291 2.782093 0.000000 10 H 3.770723 4.324608 3.770473 1.077266 0.000000 11 H 2.579752 3.770944 3.118322 1.077539 1.750064 12 H 3.117220 3.771492 2.578948 1.077362 1.751326 13 P 2.181130 2.180673 2.175427 1.558140 2.180621 14 C 3.050421 2.978281 3.762350 2.786589 2.930713 15 H 3.394523 2.815991 4.028389 3.686929 3.897615 16 H 2.922939 3.329112 4.082713 3.045879 3.277829 17 H 4.003680 3.938504 4.543473 3.010697 2.751859 11 12 13 14 15 11 H 0.000000 12 H 1.751362 0.000000 13 P 2.181164 2.176438 0.000000 14 C 3.021818 3.740529 1.824719 0.000000 15 H 3.980888 4.534793 2.409187 1.076963 0.000000 16 H 2.886813 4.057798 2.414476 1.077321 1.756534 17 H 3.359554 3.989334 2.407777 1.076868 1.757776 16 17 16 H 0.000000 17 H 1.756788 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120767 -0.238326 1.524424 2 1 0 0.310661 -1.193317 1.773681 3 1 0 0.423473 0.531725 2.044907 4 1 0 -1.144902 -0.224103 1.859830 5 6 0 -0.838680 -1.127638 -0.752037 6 1 0 -0.800599 -0.976025 -1.818203 7 1 0 -0.411115 -2.090401 -0.526196 8 1 0 -1.869313 -1.124183 -0.438516 9 6 0 -0.676041 1.387635 -0.355398 10 1 0 -0.135892 2.172582 0.147194 11 1 0 -0.634786 1.566956 -1.417109 12 1 0 -1.705479 1.418380 -0.039137 13 15 0 -0.055276 -0.000474 -0.015394 14 6 0 1.727605 -0.021358 -0.403331 15 1 0 2.144538 -0.976073 -0.130319 16 1 0 1.875735 0.142413 -1.457777 17 1 0 2.224118 0.757284 0.150597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3819933 3.9019081 3.8653200 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.0993663151 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.42D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 0.022236 -0.021028 0.001482 Ang= 3.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.703475563 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.154049555 0.076531905 -0.034774944 2 1 0.006125586 0.007317768 -0.009692993 3 1 0.008234597 0.009461392 0.004960638 4 1 0.013805173 -0.003668609 -0.001545488 5 6 -0.044940953 -0.113198740 -0.123915443 6 1 -0.009815861 -0.009473376 -0.003796280 7 1 -0.001814110 -0.001125282 -0.013595971 8 1 0.006261543 -0.011133562 -0.003879336 9 6 -0.001458906 -0.071486053 0.158625147 10 1 0.002141418 0.003034239 0.013098138 11 1 -0.007964584 -0.007439333 0.008990077 12 1 0.007480457 -0.009935139 0.005383627 13 15 -0.122085824 0.135674788 0.000020434 14 6 -0.000118264 -0.016425983 0.000111197 15 1 -0.000732241 0.005451144 -0.009710876 16 1 -0.011697198 -0.001046655 0.002001199 17 1 0.002529613 0.007461497 0.007720874 ------------------------------------------------------------------- Cartesian Forces: Max 0.158625147 RMS 0.049890353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.207177048 RMS 0.039716504 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-01 DEPred=-1.48D-01 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0354D-01 Trust test= 9.74D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09498998 RMS(Int)= 0.02571158 Iteration 2 RMS(Cart)= 0.04956112 RMS(Int)= 0.00027074 Iteration 3 RMS(Cart)= 0.00002198 RMS(Int)= 0.00027028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03553 0.01177 0.02705 0.00000 0.02705 2.06258 R2 2.03537 0.01167 0.02672 0.00000 0.02672 2.06209 R3 2.03666 0.01261 0.02930 0.00000 0.02930 2.06596 R4 2.94694 0.20718 0.33809 0.00000 0.33809 3.28504 R5 2.03630 0.01211 0.02859 0.00000 0.02859 2.06490 R6 2.03594 0.01185 0.02786 0.00000 0.02786 2.06380 R7 2.03575 0.01229 0.02748 0.00000 0.02748 2.06322 R8 2.94389 0.20421 0.33198 0.00000 0.33198 3.27587 R9 2.03574 0.01175 0.02746 0.00000 0.02746 2.06320 R10 2.03625 0.01211 0.02849 0.00000 0.02849 2.06474 R11 2.03592 0.01235 0.02782 0.00000 0.02782 2.06374 R12 2.94446 0.20476 0.33312 0.00000 0.33312 3.27758 R13 3.44822 0.00317 0.01784 0.00000 0.01784 3.46605 R14 2.03516 0.01112 0.02631 0.00000 0.02631 2.06148 R15 2.03584 0.01148 0.02767 0.00000 0.02767 2.06351 R16 2.03499 0.01103 0.02596 0.00000 0.02596 2.06095 A1 1.89616 -0.00691 -0.02894 0.00000 -0.02953 1.86663 A2 1.89683 -0.00699 -0.02761 0.00000 -0.02811 1.86871 A3 1.92505 0.00673 0.02884 0.00000 0.02824 1.95330 A4 1.89688 -0.00693 -0.02751 0.00000 -0.02801 1.86887 A5 1.92505 0.00664 0.02883 0.00000 0.02823 1.95328 A6 1.92323 0.00687 0.02519 0.00000 0.02465 1.94788 A7 1.89559 -0.00737 -0.03009 0.00000 -0.03085 1.86474 A8 1.89791 -0.00638 -0.02544 0.00000 -0.02580 1.87211 A9 1.92654 0.00787 0.03181 0.00000 0.03121 1.95774 A10 1.89815 -0.00613 -0.02497 0.00000 -0.02532 1.87283 A11 1.92611 0.00732 0.03094 0.00000 0.03034 1.95645 A12 1.91896 0.00415 0.01665 0.00000 0.01626 1.93522 A13 1.89572 -0.00727 -0.02983 0.00000 -0.03055 1.86517 A14 1.89796 -0.00624 -0.02535 0.00000 -0.02574 1.87222 A15 1.92577 0.00705 0.03028 0.00000 0.02968 1.95546 A16 1.89766 -0.00655 -0.02595 0.00000 -0.02634 1.87132 A17 1.92624 0.00771 0.03122 0.00000 0.03062 1.95686 A18 1.91989 0.00475 0.01851 0.00000 0.01809 1.93798 A19 1.91286 0.00024 0.00446 0.00000 0.00442 1.91728 A20 1.91199 -0.00042 0.00271 0.00000 0.00264 1.91463 A21 1.82266 0.00534 0.01297 0.00000 0.01307 1.83573 A22 1.91884 0.00422 0.01641 0.00000 0.01607 1.93491 A23 1.96334 -0.00588 -0.02185 0.00000 -0.02179 1.94154 A24 1.93165 -0.00344 -0.01444 0.00000 -0.01439 1.91725 A25 1.91188 0.00052 0.00250 0.00000 0.00247 1.91436 A26 1.91845 0.00451 0.01563 0.00000 0.01560 1.93405 A27 1.91014 -0.00057 -0.00099 0.00000 -0.00100 1.90913 A28 1.90673 -0.00216 -0.00781 0.00000 -0.00787 1.89886 A29 1.90931 -0.00051 -0.00264 0.00000 -0.00263 1.90668 A30 1.90726 -0.00181 -0.00675 0.00000 -0.00676 1.90050 D1 1.04036 -0.00291 -0.01367 0.00000 -0.01361 1.02675 D2 -3.13614 0.00217 0.01091 0.00000 0.01080 -3.12534 D3 -1.06669 0.00087 0.00243 0.00000 0.00240 -1.06428 D4 3.13496 -0.00295 -0.01326 0.00000 -0.01315 3.12181 D5 -1.04154 0.00214 0.01132 0.00000 0.01126 -1.03028 D6 1.02792 0.00083 0.00284 0.00000 0.00286 1.03078 D7 -1.05390 -0.00292 -0.01340 0.00000 -0.01332 -1.06722 D8 1.05279 0.00217 0.01118 0.00000 0.01109 1.06388 D9 3.12224 0.00086 0.00270 0.00000 0.00270 3.12493 D10 -3.14050 -0.00055 0.00257 0.00000 0.00253 -3.13797 D11 1.04016 -0.00282 -0.01369 0.00000 -0.01392 1.02623 D12 -1.12107 0.00270 0.00845 0.00000 0.00842 -1.11266 D13 -1.04498 0.00005 0.00482 0.00000 0.00498 -1.04000 D14 3.13568 -0.00222 -0.01145 0.00000 -0.01147 3.12421 D15 0.97445 0.00330 0.01070 0.00000 0.01087 0.98531 D16 1.04886 -0.00027 0.00371 0.00000 0.00377 1.05263 D17 -1.05367 -0.00254 -0.01255 0.00000 -0.01268 -1.06635 D18 3.06829 0.00298 0.00959 0.00000 0.00966 3.07794 D19 1.04331 0.00022 -0.00391 0.00000 -0.00404 1.03926 D20 -3.13683 0.00289 0.01341 0.00000 0.01344 -3.12338 D21 -0.95726 -0.00406 -0.01304 0.00000 -0.01319 -0.97045 D22 3.13858 0.00066 -0.00214 0.00000 -0.00211 3.13647 D23 -1.04155 0.00333 0.01517 0.00000 0.01537 -1.02617 D24 1.13802 -0.00362 -0.01127 0.00000 -0.01126 1.12676 D25 -1.05068 0.00045 -0.00309 0.00000 -0.00314 -1.05383 D26 1.05237 0.00312 0.01422 0.00000 0.01435 1.06672 D27 -3.05125 -0.00382 -0.01222 0.00000 -0.01229 -3.06353 D28 1.05188 -0.00048 -0.00179 0.00000 -0.00182 1.05006 D29 -3.13612 -0.00003 -0.00020 0.00000 -0.00020 -3.13632 D30 -1.04136 0.00017 0.00051 0.00000 0.00051 -1.04085 D31 -1.02119 -0.00098 -0.00381 0.00000 -0.00361 -1.02480 D32 1.07400 -0.00052 -0.00222 0.00000 -0.00199 1.07201 D33 -3.11443 -0.00032 -0.00151 0.00000 -0.00128 -3.11571 D34 3.10790 0.00034 0.00168 0.00000 0.00145 3.10935 D35 -1.08010 0.00080 0.00327 0.00000 0.00307 -1.07703 D36 1.01466 0.00100 0.00399 0.00000 0.00378 1.01844 Item Value Threshold Converged? Maximum Force 0.207177 0.000450 NO RMS Force 0.039717 0.000300 NO Maximum Displacement 0.371638 0.001800 NO RMS Displacement 0.144102 0.001200 NO Predicted change in Energy=-5.888012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481847 0.771960 -0.340608 2 1 0 1.483141 1.266465 -1.313628 3 1 0 1.735377 1.530270 0.401972 4 1 0 2.298442 0.045105 -0.348956 5 6 0 -0.409744 -1.154532 -1.226182 6 1 0 -1.366529 -1.652144 -1.050314 7 1 0 -0.465174 -0.704244 -2.219603 8 1 0 0.357111 -1.930786 -1.263786 9 6 0 0.007356 -0.728541 1.566542 10 1 0 0.217666 -0.005019 2.356673 11 1 0 -0.937408 -1.213321 1.823875 12 1 0 0.785811 -1.493158 1.611493 13 15 0 -0.045421 0.014960 0.000453 14 6 0 -1.269208 1.381150 0.000531 15 1 0 -1.276629 1.867881 -0.975725 16 1 0 -2.271663 1.004061 0.213303 17 1 0 -0.997048 2.110888 0.763965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091469 0.000000 3 H 1.091209 1.753995 0.000000 4 H 1.093260 1.756995 1.756887 0.000000 5 C 2.841431 3.074392 3.802708 3.089163 0.000000 6 H 3.806994 4.087570 4.675329 4.099338 1.092695 7 H 3.082319 2.915547 4.087558 3.420295 1.092116 8 H 3.069547 3.390109 4.080841 2.917160 1.091811 9 C 2.839516 3.801759 3.073191 3.084921 2.855652 10 H 3.078503 4.085243 2.912287 3.413586 3.814692 11 H 3.805144 4.674646 4.085691 4.095797 3.095922 12 H 3.070167 4.081436 3.392010 2.915075 3.097809 13 P 1.738367 2.372673 2.372472 2.369956 1.733516 14 C 2.838273 3.052145 3.034950 3.825610 2.945027 15 H 3.035392 2.844680 3.329295 4.061587 3.154235 16 H 3.801253 4.061887 4.045844 4.703360 3.193491 17 H 3.026174 3.343767 2.816789 4.045530 3.868924 6 7 8 9 10 6 H 0.000000 7 H 1.754478 0.000000 8 H 1.759019 1.759018 0.000000 9 C 3.096536 3.815596 3.094912 0.000000 10 H 4.102469 4.679476 4.103138 1.091797 0.000000 11 H 2.938991 4.102668 3.424060 1.092616 1.754441 12 H 3.426814 4.106659 2.939818 1.092087 1.758590 13 P 2.372482 2.371096 2.355049 1.734420 2.370946 14 C 3.211638 3.150292 3.900299 2.921096 3.111860 15 H 3.521963 2.970105 4.145112 3.853978 4.104333 16 H 3.077567 3.478613 4.207799 3.166558 3.436428 17 H 4.193868 4.136368 4.720238 3.116940 2.913643 11 12 13 14 15 11 H 0.000000 12 H 1.758664 0.000000 13 P 2.372589 2.358138 0.000000 14 C 3.188410 3.883291 1.834157 0.000000 15 H 4.176917 4.716348 2.429427 1.090888 0.000000 16 H 3.048108 4.187981 2.445359 1.091963 1.774842 17 H 3.489603 4.109262 2.425172 1.090605 1.778690 16 17 16 H 0.000000 17 H 1.775650 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318018 -0.235870 1.675152 2 1 0 0.763117 -1.214323 1.864417 3 1 0 1.018452 0.510714 2.052963 4 1 0 -0.584097 -0.169507 2.289155 5 6 0 -1.125511 -1.229676 -0.561431 6 1 0 -1.371282 -1.118654 -1.620324 7 1 0 -0.710340 -2.232028 -0.436370 8 1 0 -2.064573 -1.195418 -0.005517 9 6 0 -0.714770 1.578965 -0.249055 10 1 0 -0.035986 2.370261 0.075172 11 1 0 -0.948131 1.771897 -1.298878 12 1 0 -1.642441 1.696209 0.315155 13 15 0 -0.035985 0.000854 -0.010245 14 6 0 1.584078 -0.115757 -0.862260 15 1 0 2.023624 -1.097966 -0.683090 16 1 0 1.467505 0.026506 -1.938622 17 1 0 2.253042 0.653527 -0.474822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5830386 3.4686594 3.4106196 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8374158483 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.69D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991310 0.010126 -0.128971 0.023826 Ang= 15.12 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.817697358 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038230441 0.012509093 -0.008018967 2 1 -0.002376061 -0.000024724 -0.002199351 3 1 -0.001716135 0.000746152 0.002811987 4 1 0.000455758 -0.001657726 0.000144676 5 6 -0.010783042 -0.027829878 -0.028135113 6 1 -0.001298529 0.000324694 0.002240823 7 1 0.000937956 0.002914808 -0.000362381 8 1 0.002172440 -0.001082509 0.000950281 9 6 -0.000189514 -0.019085716 0.036197333 10 1 0.000867927 0.003019115 -0.000745711 11 1 -0.001970522 -0.000270391 -0.001722313 12 1 0.001694595 -0.001340736 -0.001086379 13 15 -0.025280344 0.039567862 -0.000079726 14 6 -0.001232821 -0.008988306 0.000013380 15 1 0.000456111 0.000583457 -0.001307304 16 1 -0.000894944 -0.000243169 0.000239451 17 1 0.000926684 0.000857973 0.001059314 ------------------------------------------------------------------- Cartesian Forces: Max 0.039567862 RMS 0.012048395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037112106 RMS 0.007264356 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.05530 0.05530 0.05530 0.06003 Eigenvalues --- 0.06125 0.07317 0.08053 0.08855 0.08860 Eigenvalues --- 0.08874 0.08894 0.08927 0.08936 0.08937 Eigenvalues --- 0.15930 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16341 0.16532 0.24619 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37530 0.49993 0.87536 0.87536 RFO step: Lambda=-2.27793254D-03 EMin= 8.99690588D-03 Quartic linear search produced a step of 0.39362. Iteration 1 RMS(Cart)= 0.05456404 RMS(Int)= 0.00043629 Iteration 2 RMS(Cart)= 0.00055754 RMS(Int)= 0.00016507 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 0.00195 0.01065 0.00181 0.01245 2.07503 R2 2.06209 0.00203 0.01052 0.00215 0.01266 2.07475 R3 2.06596 0.00144 0.01153 -0.00037 0.01116 2.07712 R4 3.28504 0.03686 0.13308 0.00506 0.13814 3.42318 R5 2.06490 0.00135 0.01125 -0.00038 0.01088 2.07577 R6 2.06380 0.00148 0.01097 0.00021 0.01118 2.07498 R7 2.06322 0.00226 0.01082 0.00254 0.01336 2.07658 R8 3.27587 0.03711 0.13067 0.00608 0.13676 3.41263 R9 2.06320 0.00163 0.01081 0.00075 0.01155 2.07475 R10 2.06474 0.00142 0.01121 -0.00015 0.01107 2.07581 R11 2.06374 0.00210 0.01095 0.00197 0.01292 2.07667 R12 3.27758 0.03707 0.13112 0.00589 0.13702 3.41460 R13 3.46605 -0.00531 0.00702 -0.02802 -0.02100 3.44506 R14 2.06148 0.00143 0.01036 0.00037 0.01073 2.07221 R15 2.06351 0.00095 0.01089 -0.00143 0.00946 2.07297 R16 2.06095 0.00155 0.01022 0.00083 0.01104 2.07199 A1 1.86663 0.00291 -0.01162 0.02378 0.01188 1.87851 A2 1.86871 0.00170 -0.01107 0.01625 0.00509 1.87380 A3 1.95330 -0.00283 0.01112 -0.02441 -0.01349 1.93981 A4 1.86887 0.00178 -0.01103 0.01673 0.00561 1.87448 A5 1.95328 -0.00300 0.01111 -0.02579 -0.01487 1.93842 A6 1.94788 -0.00007 0.00970 -0.00224 0.00736 1.95524 A7 1.86474 0.00280 -0.01214 0.02447 0.01210 1.87684 A8 1.87211 0.00162 -0.01016 0.01498 0.00474 1.87685 A9 1.95774 -0.00216 0.01228 -0.01931 -0.00719 1.95055 A10 1.87283 0.00190 -0.00997 0.01649 0.00642 1.87925 A11 1.95645 -0.00295 0.01194 -0.02555 -0.01378 1.94267 A12 1.93522 -0.00076 0.00640 -0.00704 -0.00074 1.93448 A13 1.86517 0.00283 -0.01202 0.02427 0.01201 1.87718 A14 1.87222 0.00192 -0.01013 0.01678 0.00655 1.87877 A15 1.95546 -0.00311 0.01168 -0.02682 -0.01531 1.94014 A16 1.87132 0.00156 -0.01037 0.01482 0.00436 1.87568 A17 1.95686 -0.00216 0.01205 -0.01929 -0.00741 1.94945 A18 1.93798 -0.00057 0.00712 -0.00568 0.00134 1.93932 A19 1.91728 -0.00061 0.00174 0.00038 0.00246 1.91975 A20 1.91463 -0.00088 0.00104 0.00260 0.00366 1.91829 A21 1.83573 0.00396 0.00514 0.03906 0.04439 1.88012 A22 1.93491 0.00056 0.00633 -0.01036 -0.00458 1.93033 A23 1.94154 -0.00218 -0.00858 -0.02142 -0.03030 1.91124 A24 1.91725 -0.00071 -0.00567 -0.00768 -0.01393 1.90333 A25 1.91436 -0.00048 0.00097 -0.00437 -0.00342 1.91093 A26 1.93405 0.00043 0.00614 0.00323 0.00936 1.94341 A27 1.90913 -0.00077 -0.00039 -0.00687 -0.00727 1.90186 A28 1.89886 0.00024 -0.00310 0.00483 0.00171 1.90057 A29 1.90668 0.00032 -0.00104 -0.00046 -0.00154 1.90515 A30 1.90050 0.00027 -0.00266 0.00372 0.00107 1.90157 D1 1.02675 0.00007 -0.00536 0.00537 0.00015 1.02690 D2 -3.12534 -0.00021 0.00425 -0.00559 -0.00156 -3.12691 D3 -1.06428 0.00070 0.00095 0.00820 0.00909 -1.05519 D4 3.12181 -0.00027 -0.00518 0.00089 -0.00406 3.11775 D5 -1.03028 -0.00054 0.00443 -0.01007 -0.00577 -1.03605 D6 1.03078 0.00037 0.00113 0.00372 0.00489 1.03566 D7 -1.06722 -0.00011 -0.00524 0.00297 -0.00210 -1.06931 D8 1.06388 -0.00039 0.00437 -0.00800 -0.00381 1.06007 D9 3.12493 0.00052 0.00106 0.00579 0.00685 3.13178 D10 -3.13797 -0.00138 0.00100 -0.01144 -0.01045 3.13476 D11 1.02623 -0.00023 -0.00548 -0.00817 -0.01368 1.01255 D12 -1.11266 0.00181 0.00331 0.02397 0.02721 -1.08545 D13 -1.04000 -0.00137 0.00196 -0.01158 -0.00956 -1.04956 D14 3.12421 -0.00022 -0.00451 -0.00832 -0.01279 3.11141 D15 0.98531 0.00182 0.00428 0.02383 0.02810 1.01342 D16 1.05263 -0.00146 0.00148 -0.01265 -0.01113 1.04150 D17 -1.06635 -0.00030 -0.00499 -0.00938 -0.01436 -1.08072 D18 3.07794 0.00173 0.00380 0.02276 0.02653 3.10447 D19 1.03926 0.00157 -0.00159 0.01514 0.01341 1.05268 D20 -3.12338 0.00058 0.00529 0.01058 0.01594 -3.10744 D21 -0.97045 -0.00230 -0.00519 -0.02902 -0.03426 -1.00471 D22 3.13647 0.00149 -0.00083 0.01392 0.01303 -3.13369 D23 -1.02617 0.00050 0.00605 0.00937 0.01556 -1.01061 D24 1.12676 -0.00237 -0.00443 -0.03024 -0.03465 1.09212 D25 -1.05383 0.00162 -0.00124 0.01583 0.01449 -1.03933 D26 1.06672 0.00063 0.00565 0.01127 0.01702 1.08374 D27 -3.06353 -0.00224 -0.00484 -0.02833 -0.03318 -3.09672 D28 1.05006 -0.00032 -0.00071 -0.00701 -0.00784 1.04222 D29 -3.13632 -0.00006 -0.00008 -0.00179 -0.00198 -3.13830 D30 -1.04085 0.00006 0.00020 0.00043 0.00050 -1.04035 D31 -1.02480 -0.00079 -0.00142 -0.01943 -0.02048 -1.04528 D32 1.07201 -0.00053 -0.00078 -0.01420 -0.01462 1.05739 D33 -3.11571 -0.00042 -0.00050 -0.01198 -0.01214 -3.12785 D34 3.10935 0.00048 0.00057 0.01381 0.01415 3.12349 D35 -1.07703 0.00074 0.00121 0.01903 0.02001 -1.05703 D36 1.01844 0.00085 0.00149 0.02126 0.02249 1.04092 Item Value Threshold Converged? Maximum Force 0.037112 0.000450 NO RMS Force 0.007264 0.000300 NO Maximum Displacement 0.154690 0.001800 NO RMS Displacement 0.054545 0.001200 NO Predicted change in Energy=-1.937652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563706 0.805271 -0.356078 2 1 0 1.558750 1.297960 -1.337385 3 1 0 1.815236 1.564578 0.395980 4 1 0 2.378482 0.067539 -0.363592 5 6 0 -0.443317 -1.171531 -1.274632 6 1 0 -1.409393 -1.657862 -1.082857 7 1 0 -0.499198 -0.704575 -2.266854 8 1 0 0.321034 -1.959752 -1.319453 9 6 0 -0.002870 -0.736078 1.630325 10 1 0 0.207366 0.000703 2.416687 11 1 0 -0.960727 -1.215786 1.873290 12 1 0 0.775932 -1.509675 1.681840 13 15 0 -0.040227 0.042429 0.000137 14 6 0 -1.295613 1.364360 0.000578 15 1 0 -1.311388 1.854218 -0.980361 16 1 0 -2.294980 0.965965 0.214807 17 1 0 -1.034866 2.103231 0.767574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098058 0.000000 3 H 1.097910 1.772407 0.000000 4 H 1.099166 1.770359 1.770684 0.000000 5 C 2.963044 3.179717 3.921518 3.213696 0.000000 6 H 3.928683 4.196611 4.792631 4.224021 1.098452 7 H 3.191594 3.018147 4.194800 3.535479 1.098032 8 H 3.180829 3.484961 4.194789 3.042478 1.098879 9 C 2.962382 3.922151 3.181530 3.208168 2.970251 10 H 3.189861 4.195495 3.018975 3.528195 3.927258 11 H 3.927787 4.793236 4.197480 4.219108 3.190467 12 H 3.183186 4.196587 3.490648 3.039665 3.215841 13 P 1.811468 2.433526 2.432359 2.446034 1.805884 14 C 2.935216 3.153085 3.142263 3.913227 2.963666 15 H 3.123489 2.945264 3.428408 4.145813 3.161535 16 H 3.903996 4.167823 4.157528 4.794055 3.196243 17 H 3.114461 3.436009 2.924262 4.132133 3.904434 6 7 8 9 10 6 H 0.000000 7 H 1.771738 0.000000 8 H 1.772427 1.773646 0.000000 9 C 3.192077 3.928783 3.209904 0.000000 10 H 4.196613 4.788758 4.220787 1.097912 0.000000 11 H 3.022505 4.197038 3.519943 1.098472 1.771882 12 H 3.527202 4.226857 3.068755 1.098926 1.773276 13 P 2.436900 2.430620 2.424986 1.806926 2.429560 14 C 3.212570 3.171123 3.925017 2.956197 3.155328 15 H 3.514942 2.976934 4.162470 3.903529 4.157171 16 H 3.058212 3.489151 4.213941 3.186599 3.470122 17 H 4.208347 4.168749 4.764659 3.141819 2.946750 11 12 13 14 15 11 H 0.000000 12 H 1.771724 0.000000 13 P 2.437032 2.429664 0.000000 14 C 3.205675 3.921482 1.823046 0.000000 15 H 4.206092 4.770744 2.420703 1.096564 0.000000 16 H 3.048087 4.208500 2.445999 1.096971 1.784621 17 H 3.499139 4.143424 2.413539 1.096449 1.787107 16 17 16 H 0.000000 17 H 1.785164 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542879 -1.203386 1.232064 2 1 0 0.085756 -2.185071 1.050223 3 1 0 1.632615 -1.332234 1.196254 4 1 0 0.280759 -0.904281 2.256757 5 6 0 -1.807553 0.171322 0.063614 6 1 0 -2.173917 0.907694 -0.664487 7 1 0 -2.300154 -0.784987 -0.156595 8 1 0 -2.140122 0.496410 1.059230 9 6 0 0.780435 1.605819 0.322316 10 1 0 1.873467 1.526469 0.256032 11 1 0 0.459149 2.368095 -0.400424 12 1 0 0.533764 1.978391 1.326299 13 15 0 -0.009628 0.011590 0.007326 14 6 0 0.496946 -0.588922 -1.637747 15 1 0 0.035926 -1.565374 -1.828679 16 1 0 0.192962 0.108125 -2.428357 17 1 0 1.587965 -0.696083 -1.657626 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3260556 3.3207442 3.2816359 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5472896684 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.34D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.866379 -0.162397 -0.255775 0.396981 Ang= -59.92 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.825932617 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011273808 0.002753172 -0.002269140 2 1 -0.002964151 -0.001863686 0.002018572 3 1 -0.003222835 -0.002223559 -0.000394159 4 1 -0.004668368 -0.000242709 0.000747856 5 6 -0.001201161 -0.010091285 -0.008068645 6 1 0.002223633 0.003186776 0.002312419 7 1 0.001047793 0.001555308 0.003655641 8 1 -0.001002970 0.003053556 0.001579438 9 6 0.001565832 -0.007324572 0.010369149 10 1 -0.000141303 0.000382861 -0.003963150 11 1 0.001290459 0.002354899 -0.003614775 12 1 -0.001508538 0.002623707 -0.002316959 13 15 -0.004377820 0.007336054 0.000004462 14 6 -0.000354271 0.000249868 -0.000066214 15 1 0.000019600 -0.000612964 0.002094426 16 1 0.002975256 -0.000303704 -0.000363327 17 1 -0.000954966 -0.000833722 -0.001725595 ------------------------------------------------------------------- Cartesian Forces: Max 0.011273808 RMS 0.003753405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723743 RMS 0.001856524 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.24D-03 DEPred=-1.94D-03 R= 4.25D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1394D-01 Trust test= 4.25D+00 RLast= 2.71D-01 DXMaxT set to 8.14D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.05529 0.05530 0.05530 0.05956 Eigenvalues --- 0.06182 0.07388 0.07801 0.08902 0.08905 Eigenvalues --- 0.08918 0.08924 0.08963 0.08965 0.08975 Eigenvalues --- 0.15124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16119 0.16157 0.16439 0.24496 Eigenvalues --- 0.29376 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37246 0.38264 0.87536 0.87545 RFO step: Lambda=-1.44126255D-03 EMin= 8.99690584D-03 Quartic linear search produced a step of 0.04041. Iteration 1 RMS(Cart)= 0.01303790 RMS(Int)= 0.00018599 Iteration 2 RMS(Cart)= 0.00018126 RMS(Int)= 0.00007981 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 -0.00263 0.00050 -0.00672 -0.00622 2.06881 R2 2.07475 -0.00255 0.00051 -0.00651 -0.00600 2.06875 R3 2.07712 -0.00330 0.00045 -0.00854 -0.00809 2.06904 R4 3.42318 -0.00031 0.00558 0.00473 0.01031 3.43349 R5 2.07577 -0.00296 0.00044 -0.00761 -0.00717 2.06861 R6 2.07498 -0.00269 0.00045 -0.00688 -0.00643 2.06855 R7 2.07658 -0.00295 0.00054 -0.00763 -0.00709 2.06949 R8 3.41263 0.00167 0.00553 0.00698 0.01250 3.42513 R9 2.07475 -0.00261 0.00047 -0.00666 -0.00619 2.06856 R10 2.07581 -0.00295 0.00045 -0.00759 -0.00714 2.06867 R11 2.07667 -0.00302 0.00052 -0.00781 -0.00729 2.06938 R12 3.41460 0.00130 0.00554 0.00655 0.01209 3.42669 R13 3.44506 -0.00225 -0.00085 -0.00875 -0.00960 3.43545 R14 2.07221 -0.00215 0.00043 -0.00540 -0.00497 2.06724 R15 2.07297 -0.00267 0.00038 -0.00680 -0.00642 2.06655 R16 2.07199 -0.00200 0.00045 -0.00498 -0.00454 2.06745 A1 1.87851 0.00300 0.00048 0.01805 0.01836 1.89687 A2 1.87380 0.00343 0.00021 0.02100 0.02103 1.89483 A3 1.93981 -0.00292 -0.00055 -0.01767 -0.01839 1.92141 A4 1.87448 0.00336 0.00023 0.02053 0.02058 1.89506 A5 1.93842 -0.00281 -0.00060 -0.01701 -0.01778 1.92063 A6 1.95524 -0.00342 0.00030 -0.02107 -0.02095 1.93429 A7 1.87684 0.00351 0.00049 0.02050 0.02072 1.89756 A8 1.87685 0.00281 0.00019 0.01753 0.01763 1.89448 A9 1.95055 -0.00372 -0.00029 -0.02295 -0.02342 1.92713 A10 1.87925 0.00251 0.00026 0.01557 0.01575 1.89500 A11 1.94267 -0.00320 -0.00056 -0.01963 -0.02036 1.92231 A12 1.93448 -0.00137 -0.00003 -0.00772 -0.00783 1.92664 A13 1.87718 0.00339 0.00049 0.01995 0.02020 1.89738 A14 1.87877 0.00263 0.00026 0.01622 0.01639 1.89516 A15 1.94014 -0.00301 -0.00062 -0.01839 -0.01917 1.92097 A16 1.87568 0.00300 0.00018 0.01865 0.01871 1.89439 A17 1.94945 -0.00365 -0.00030 -0.02242 -0.02290 1.92655 A18 1.93932 -0.00181 0.00005 -0.01062 -0.01067 1.92866 A19 1.91975 -0.00035 0.00010 -0.00326 -0.00318 1.91656 A20 1.91829 -0.00037 0.00015 -0.00247 -0.00238 1.91591 A21 1.88012 0.00088 0.00179 0.01009 0.01190 1.89201 A22 1.93033 -0.00059 -0.00018 -0.00790 -0.00812 1.92221 A23 1.91124 0.00010 -0.00122 0.00074 -0.00050 1.91075 A24 1.90333 0.00037 -0.00056 0.00336 0.00276 1.90608 A25 1.91093 0.00060 -0.00014 0.00422 0.00406 1.91499 A26 1.94341 -0.00235 0.00038 -0.01559 -0.01519 1.92821 A27 1.90186 0.00139 -0.00029 0.00970 0.00940 1.91127 A28 1.90057 0.00069 0.00007 0.00263 0.00270 1.90327 A29 1.90515 -0.00070 -0.00006 -0.00242 -0.00253 1.90262 A30 1.90157 0.00037 0.00004 0.00158 0.00165 1.90323 D1 1.02690 0.00058 0.00001 0.00662 0.00663 1.03353 D2 -3.12691 -0.00063 -0.00006 -0.00701 -0.00707 -3.13398 D3 -1.05519 0.00013 0.00037 0.00157 0.00194 -1.05325 D4 3.11775 0.00055 -0.00016 0.00630 0.00614 3.12390 D5 -1.03605 -0.00065 -0.00023 -0.00732 -0.00756 -1.04362 D6 1.03566 0.00010 0.00020 0.00126 0.00145 1.03712 D7 -1.06931 0.00056 -0.00008 0.00641 0.00633 -1.06298 D8 1.06007 -0.00064 -0.00015 -0.00722 -0.00738 1.05269 D9 3.13178 0.00011 0.00028 0.00136 0.00164 3.13342 D10 3.13476 -0.00049 -0.00042 -0.00477 -0.00523 3.12953 D11 1.01255 0.00059 -0.00055 0.00571 0.00510 1.01766 D12 -1.08545 0.00044 0.00110 0.00604 0.00709 -1.07836 D13 -1.04956 -0.00077 -0.00039 -0.00786 -0.00818 -1.05774 D14 3.11141 0.00031 -0.00052 0.00261 0.00215 3.11356 D15 1.01342 0.00016 0.00114 0.00295 0.00413 1.01755 D16 1.04150 -0.00063 -0.00045 -0.00638 -0.00682 1.03467 D17 -1.08072 0.00045 -0.00058 0.00409 0.00351 -1.07721 D18 3.10447 0.00029 0.00107 0.00443 0.00549 3.10996 D19 1.05268 0.00077 0.00054 0.00817 0.00866 1.06134 D20 -3.10744 -0.00029 0.00064 -0.00275 -0.00214 -3.10958 D21 -1.00471 -0.00030 -0.00138 -0.00461 -0.00604 -1.01074 D22 -3.13369 0.00055 0.00053 0.00575 0.00630 -3.12739 D23 -1.01061 -0.00051 0.00063 -0.00518 -0.00450 -1.01512 D24 1.09212 -0.00052 -0.00140 -0.00704 -0.00840 1.08372 D25 -1.03933 0.00067 0.00059 0.00705 0.00763 -1.03170 D26 1.08374 -0.00040 0.00069 -0.00387 -0.00317 1.08057 D27 -3.09672 -0.00040 -0.00134 -0.00573 -0.00707 -3.10378 D28 1.04222 0.00016 -0.00032 0.00243 0.00211 1.04432 D29 -3.13830 -0.00009 -0.00008 -0.00148 -0.00156 -3.13986 D30 -1.04035 -0.00019 0.00002 -0.00294 -0.00295 -1.04331 D31 -1.04528 0.00000 -0.00083 -0.00001 -0.00082 -1.04610 D32 1.05739 -0.00024 -0.00059 -0.00392 -0.00449 1.05290 D33 -3.12785 -0.00034 -0.00049 -0.00538 -0.00588 -3.13373 D34 3.12349 0.00043 0.00057 0.00715 0.00774 3.13123 D35 -1.05703 0.00019 0.00081 0.00324 0.00407 -1.05296 D36 1.04092 0.00009 0.00091 0.00178 0.00268 1.04360 Item Value Threshold Converged? Maximum Force 0.003724 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.040857 0.001800 NO RMS Displacement 0.013093 0.001200 NO Predicted change in Energy=-7.266070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575349 0.804396 -0.357217 2 1 0 1.555040 1.289310 -1.338522 3 1 0 1.814225 1.557061 0.400992 4 1 0 2.366433 0.047455 -0.358725 5 6 0 -0.441621 -1.172449 -1.275104 6 1 0 -1.407520 -1.641686 -1.062654 7 1 0 -0.493365 -0.690688 -2.256656 8 1 0 0.325008 -1.953712 -1.309926 9 6 0 0.000271 -0.738319 1.632178 10 1 0 0.211397 0.007540 2.405060 11 1 0 -0.963731 -1.208298 1.851669 12 1 0 0.778804 -1.507608 1.667601 13 15 0 -0.038929 0.050987 0.000123 14 6 0 -1.297283 1.363062 0.000283 15 1 0 -1.320673 1.852212 -0.977920 16 1 0 -2.285157 0.945717 0.214363 17 1 0 -1.050320 2.106015 0.764462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094767 0.000000 3 H 1.094736 1.778982 0.000000 4 H 1.094886 1.777797 1.777924 0.000000 5 C 2.969613 3.170321 3.917699 3.195792 0.000000 6 H 3.921538 4.176554 4.770103 4.194215 1.094659 7 H 3.181622 2.993213 4.176175 3.510761 1.094630 8 H 3.174612 3.468571 4.179777 3.012784 1.095127 9 C 2.969600 3.918372 3.174116 3.190589 2.972546 10 H 3.182061 4.178841 2.997725 3.504893 3.919492 11 H 3.921356 4.770699 4.179558 4.189600 3.170267 12 H 3.174859 4.178763 3.473987 3.007454 3.203324 13 P 1.816923 2.422013 2.421391 2.431985 1.812501 14 C 2.948207 3.151759 3.143197 3.909287 2.964386 15 H 3.141677 2.952392 3.437455 4.151542 3.163799 16 H 3.905147 4.156515 4.148916 4.772064 3.178642 17 H 3.137915 3.446367 2.939231 4.144083 3.908794 6 7 8 9 10 6 H 0.000000 7 H 1.779247 0.000000 8 H 1.777683 1.777993 0.000000 9 C 3.171761 3.920328 3.199783 0.000000 10 H 4.167239 4.766110 4.202445 1.094635 0.000000 11 H 2.979605 4.167433 3.494592 1.094695 1.779166 12 H 3.500326 4.205421 3.044767 1.095068 1.778052 13 P 2.422329 2.418604 2.422292 1.813324 2.418321 14 C 3.189121 3.155621 3.917839 2.960157 3.145872 15 H 3.496004 2.964110 4.159753 3.907474 4.146638 16 H 3.015903 3.463275 4.188449 3.173225 3.451393 17 H 4.184640 4.154384 4.761932 3.153872 2.947387 11 12 13 14 15 11 H 0.000000 12 H 1.777610 0.000000 13 P 2.422660 2.424539 0.000000 14 C 3.186028 3.915461 1.817964 0.000000 15 H 4.183384 4.763924 2.417405 1.093936 0.000000 16 H 3.011099 4.185518 2.427340 1.093573 1.781432 17 H 3.489153 4.149654 2.414594 1.094048 1.781405 16 17 16 H 0.000000 17 H 1.781495 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787448 -1.143051 1.167328 2 1 0 0.489707 -2.172086 0.941605 3 1 0 1.876434 -1.067010 1.085024 4 1 0 0.498761 -0.914850 2.198521 5 6 0 -1.808715 -0.146841 0.125165 6 1 0 -2.297661 0.550200 -0.562836 7 1 0 -2.118481 -1.165754 -0.127965 8 1 0 -2.143404 0.076666 1.143660 9 6 0 0.502253 1.705560 0.378275 10 1 0 1.587387 1.804285 0.273559 11 1 0 0.017900 2.407912 -0.307626 12 1 0 0.224818 1.972626 1.403399 13 15 0 -0.006644 0.005624 0.004929 14 6 0 0.526863 -0.422227 -1.679501 15 1 0 0.233142 -1.450534 -1.909738 16 1 0 0.068598 0.251649 -2.408738 17 1 0 1.615367 -0.338118 -1.750402 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3197245 3.3176381 3.2900177 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6418657556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.38D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995833 -0.022370 -0.016513 -0.086859 Ang= -10.47 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826879275 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002678687 0.000203739 -0.000480153 2 1 -0.000728374 -0.000479952 0.000709665 3 1 -0.000826177 -0.000650902 -0.000282150 4 1 -0.001468589 -0.000129489 0.000233985 5 6 -0.000011345 -0.003227839 -0.002338382 6 1 0.000527128 0.000985214 0.000478332 7 1 0.000145845 0.000299730 0.000986950 8 1 -0.000338111 0.001046709 0.000620129 9 6 0.000774366 -0.002349560 0.002852953 10 1 -0.000132785 -0.000040083 -0.000998827 11 1 0.000330937 0.000797060 -0.000862551 12 1 -0.000525177 0.000849682 -0.000857615 13 15 -0.000421882 0.003170644 -0.000042661 14 6 0.000094437 -0.000022097 -0.000021653 15 1 -0.000135066 -0.000098003 0.000431850 16 1 0.000413882 -0.000193205 -0.000032896 17 1 -0.000377775 -0.000161647 -0.000396975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227839 RMS 0.001099569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320393 RMS 0.000559111 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.47D-04 DEPred=-7.27D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 1.3689D+00 2.8510D-01 Trust test= 1.30D+00 RLast= 9.50D-02 DXMaxT set to 8.14D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.05511 0.05530 0.05530 0.06022 Eigenvalues --- 0.06094 0.06892 0.07703 0.08456 0.09040 Eigenvalues --- 0.09055 0.09059 0.09075 0.09079 0.09095 Eigenvalues --- 0.12652 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16162 0.16201 0.16506 0.24582 Eigenvalues --- 0.29842 0.36748 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37244 0.37401 0.87444 0.87536 RFO step: Lambda=-2.91307657D-05 EMin= 8.99689014D-03 Quartic linear search produced a step of 0.39587. Iteration 1 RMS(Cart)= 0.00780055 RMS(Int)= 0.00006584 Iteration 2 RMS(Cart)= 0.00004979 RMS(Int)= 0.00004575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06881 -0.00084 -0.00246 -0.00042 -0.00288 2.06593 R2 2.06875 -0.00082 -0.00237 -0.00046 -0.00283 2.06592 R3 2.06904 -0.00097 -0.00320 -0.00023 -0.00344 2.06560 R4 3.43349 -0.00078 0.00408 -0.00112 0.00296 3.43645 R5 2.06861 -0.00079 -0.00284 0.00008 -0.00276 2.06585 R6 2.06855 -0.00076 -0.00255 -0.00007 -0.00262 2.06594 R7 2.06949 -0.00100 -0.00281 -0.00071 -0.00351 2.06598 R8 3.42513 0.00071 0.00495 0.00040 0.00535 3.43048 R9 2.06856 -0.00076 -0.00245 -0.00015 -0.00260 2.06596 R10 2.06867 -0.00081 -0.00283 0.00003 -0.00280 2.06587 R11 2.06938 -0.00100 -0.00289 -0.00062 -0.00351 2.06587 R12 3.42669 0.00045 0.00479 0.00015 0.00493 3.43162 R13 3.43545 -0.00034 -0.00380 0.00157 -0.00223 3.43323 R14 2.06724 -0.00043 -0.00197 0.00062 -0.00135 2.06589 R15 2.06655 -0.00031 -0.00254 0.00160 -0.00094 2.06561 R16 2.06745 -0.00047 -0.00180 0.00029 -0.00151 2.06594 A1 1.89687 0.00068 0.00727 -0.00103 0.00616 1.90303 A2 1.89483 0.00101 0.00832 0.00045 0.00867 1.90350 A3 1.92141 -0.00066 -0.00728 0.00153 -0.00585 1.91556 A4 1.89506 0.00098 0.00815 0.00038 0.00842 1.90349 A5 1.92063 -0.00061 -0.00704 0.00176 -0.00538 1.91526 A6 1.93429 -0.00132 -0.00829 -0.00309 -0.01150 1.92279 A7 1.89756 0.00077 0.00820 -0.00186 0.00620 1.90376 A8 1.89448 0.00091 0.00698 0.00111 0.00803 1.90251 A9 1.92713 -0.00099 -0.00927 0.00048 -0.00889 1.91824 A10 1.89500 0.00078 0.00624 0.00092 0.00711 1.90211 A11 1.92231 -0.00067 -0.00806 0.00209 -0.00606 1.91625 A12 1.92664 -0.00072 -0.00310 -0.00275 -0.00590 1.92074 A13 1.89738 0.00074 0.00800 -0.00174 0.00613 1.90352 A14 1.89516 0.00080 0.00649 0.00075 0.00719 1.90235 A15 1.92097 -0.00058 -0.00759 0.00243 -0.00525 1.91572 A16 1.89439 0.00096 0.00741 0.00104 0.00837 1.90276 A17 1.92655 -0.00097 -0.00907 0.00052 -0.00864 1.91791 A18 1.92866 -0.00087 -0.00422 -0.00301 -0.00730 1.92135 A19 1.91656 -0.00022 -0.00126 -0.00141 -0.00271 1.91385 A20 1.91591 -0.00027 -0.00094 -0.00145 -0.00246 1.91345 A21 1.89201 0.00063 0.00471 0.00485 0.00956 1.90157 A22 1.92221 -0.00023 -0.00321 -0.00233 -0.00556 1.91666 A23 1.91075 -0.00005 -0.00020 -0.00044 -0.00063 1.91012 A24 1.90608 0.00015 0.00109 0.00091 0.00199 1.90807 A25 1.91499 0.00028 0.00161 0.00112 0.00271 1.91770 A26 1.92821 -0.00066 -0.00601 -0.00036 -0.00636 1.92185 A27 1.91127 0.00054 0.00372 0.00153 0.00525 1.91652 A28 1.90327 0.00009 0.00107 -0.00142 -0.00035 1.90292 A29 1.90262 -0.00026 -0.00100 0.00025 -0.00078 1.90184 A30 1.90323 0.00000 0.00065 -0.00115 -0.00048 1.90275 D1 1.03353 0.00025 0.00263 0.00186 0.00449 1.03802 D2 -3.13398 -0.00034 -0.00280 -0.00286 -0.00565 -3.13963 D3 -1.05325 0.00006 0.00077 0.00029 0.00107 -1.05218 D4 3.12390 0.00029 0.00243 0.00265 0.00508 3.12897 D5 -1.04362 -0.00030 -0.00299 -0.00206 -0.00506 -1.04868 D6 1.03712 0.00010 0.00058 0.00109 0.00166 1.03877 D7 -1.06298 0.00027 0.00251 0.00228 0.00479 -1.05820 D8 1.05269 -0.00032 -0.00292 -0.00243 -0.00535 1.04734 D9 3.13342 0.00008 0.00065 0.00072 0.00137 3.13479 D10 3.12953 -0.00032 -0.00207 -0.00210 -0.00418 3.12535 D11 1.01766 0.00030 0.00202 0.00211 0.00411 1.02176 D12 -1.07836 0.00029 0.00281 0.00271 0.00549 -1.07287 D13 -1.05774 -0.00044 -0.00324 -0.00275 -0.00596 -1.06370 D14 3.11356 0.00018 0.00085 0.00145 0.00233 3.11589 D15 1.01755 0.00018 0.00164 0.00205 0.00371 1.02125 D16 1.03467 -0.00035 -0.00270 -0.00203 -0.00473 1.02995 D17 -1.07721 0.00027 0.00139 0.00218 0.00356 -1.07364 D18 3.10996 0.00026 0.00217 0.00278 0.00494 3.11491 D19 1.06134 0.00043 0.00343 0.00265 0.00605 1.06739 D20 -3.10958 -0.00016 -0.00085 -0.00152 -0.00238 -3.11196 D21 -1.01074 -0.00027 -0.00239 -0.00293 -0.00533 -1.01607 D22 -3.12739 0.00035 0.00249 0.00239 0.00488 -3.12250 D23 -1.01512 -0.00024 -0.00178 -0.00179 -0.00355 -1.01867 D24 1.08372 -0.00035 -0.00332 -0.00319 -0.00650 1.07722 D25 -1.03170 0.00036 0.00302 0.00208 0.00509 -1.02661 D26 1.08057 -0.00023 -0.00125 -0.00210 -0.00334 1.07723 D27 -3.10378 -0.00034 -0.00280 -0.00350 -0.00629 -3.11007 D28 1.04432 0.00009 0.00083 0.00095 0.00179 1.04611 D29 -3.13986 -0.00004 -0.00062 -0.00031 -0.00093 -3.14079 D30 -1.04331 -0.00010 -0.00117 -0.00098 -0.00218 -1.04548 D31 -1.04610 0.00001 -0.00032 0.00002 -0.00030 -1.04640 D32 1.05290 -0.00012 -0.00178 -0.00124 -0.00302 1.04988 D33 -3.13373 -0.00018 -0.00233 -0.00191 -0.00426 -3.13799 D34 3.13123 0.00023 0.00306 0.00258 0.00567 3.13690 D35 -1.05296 0.00010 0.00161 0.00132 0.00295 -1.05001 D36 1.04360 0.00004 0.00106 0.00065 0.00171 1.04531 Item Value Threshold Converged? Maximum Force 0.001320 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.026317 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-1.040945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581626 0.802391 -0.357356 2 1 0 1.558492 1.284016 -1.338517 3 1 0 1.819047 1.551910 0.402265 4 1 0 2.358573 0.033529 -0.355317 5 6 0 -0.440042 -1.171239 -1.274301 6 1 0 -1.405947 -1.633535 -1.054320 7 1 0 -0.490432 -0.686687 -2.253002 8 1 0 0.328629 -1.948189 -1.301300 9 6 0 0.002692 -0.738456 1.631697 10 1 0 0.214853 0.007862 2.401902 11 1 0 -0.963481 -1.204460 1.842568 12 1 0 0.781087 -1.505686 1.655606 13 15 0 -0.038393 0.057614 0.000071 14 6 0 -1.301217 1.363748 0.000020 15 1 0 -1.330326 1.852569 -0.977396 16 1 0 -2.284179 0.936249 0.214125 17 1 0 -1.063053 2.109359 0.763261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093241 0.000000 3 H 1.093239 1.780443 0.000000 4 H 1.093069 1.780598 1.780590 0.000000 5 C 2.970378 3.166471 3.915341 3.182489 0.000000 6 H 3.917281 4.169025 4.761227 4.176041 1.093198 7 H 3.178719 2.986310 4.170786 3.498106 1.093246 8 H 3.166500 3.458482 4.168234 2.990445 1.093268 9 C 2.970450 3.915747 3.171187 3.177162 2.971219 10 H 3.180070 4.174286 2.992669 3.492628 3.915818 11 H 3.917229 4.761528 4.173069 4.171253 3.160690 12 H 3.165454 4.165521 3.463686 2.983531 3.191765 13 P 1.818491 2.417833 2.417594 2.423288 1.815330 14 C 2.958653 3.158477 3.151706 3.910219 2.965076 15 H 3.157023 2.966300 3.451436 4.159792 3.166098 16 H 3.910110 4.159058 4.153420 4.763855 3.171398 17 H 3.155674 3.459936 2.957629 4.155456 3.911793 6 7 8 9 10 6 H 0.000000 7 H 1.780878 0.000000 8 H 1.780102 1.779883 0.000000 9 C 3.162297 3.916215 3.189383 0.000000 10 H 4.155315 4.758987 4.189604 1.093260 0.000000 11 H 2.961729 4.155184 3.479452 1.093213 1.780744 12 H 3.484704 4.191031 3.023875 1.093212 1.780002 13 P 2.417008 2.415504 2.418991 1.815936 2.415658 14 C 3.179041 3.152422 3.913919 2.963412 3.147369 15 H 3.487773 2.963177 4.159665 3.911230 4.148515 16 H 2.997338 3.455165 4.176514 3.169216 3.448685 17 H 4.174976 4.152543 4.760555 3.162285 2.955415 11 12 13 14 15 11 H 0.000000 12 H 1.780227 0.000000 13 P 2.417315 2.419969 0.000000 14 C 3.178795 3.912877 1.816786 0.000000 15 H 4.175188 4.761160 2.417932 1.093223 0.000000 16 H 2.996448 4.175736 2.421027 1.093074 1.780225 17 H 3.486576 4.155200 2.417032 1.093249 1.779680 16 17 16 H 0.000000 17 H 1.780136 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836559 -1.194932 1.083455 2 1 0 0.518639 -2.209266 0.828056 3 1 0 1.918858 -1.116411 0.950659 4 1 0 0.589923 -0.996286 2.129643 5 6 0 -1.800743 -0.144224 0.209501 6 1 0 -2.309312 0.585475 -0.426093 7 1 0 -2.124638 -1.149913 -0.071336 8 1 0 -2.074561 0.039468 1.251862 9 6 0 0.529694 1.685954 0.427784 10 1 0 1.607836 1.782178 0.274262 11 1 0 0.012621 2.410907 -0.206404 12 1 0 0.298838 1.899882 1.474710 13 15 0 -0.003190 0.002733 0.003025 14 6 0 0.437984 -0.349784 -1.723766 15 1 0 0.125265 -1.363512 -1.987772 16 1 0 -0.056827 0.360914 -2.390760 17 1 0 1.520245 -0.266512 -1.854042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3136603 3.3130714 3.2986563 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6638658296 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 -0.021447 -0.024804 0.002510 Ang= -3.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826987472 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727852 -0.000544497 0.000177962 2 1 0.000107634 0.000043184 -0.000014594 3 1 0.000122842 0.000022290 -0.000016700 4 1 -0.000012741 -0.000126535 0.000003365 5 6 0.000236378 -0.000328109 -0.000052032 6 1 -0.000100116 0.000036683 -0.000093566 7 1 -0.000041085 -0.000069359 -0.000072689 8 1 0.000005630 -0.000034902 0.000092978 9 6 0.000206649 -0.000200133 -0.000100702 10 1 0.000015910 -0.000065072 0.000098330 11 1 -0.000058742 0.000057421 0.000105809 12 1 -0.000013972 -0.000080413 -0.000095503 13 15 0.000475793 0.001505907 -0.000017653 14 6 -0.000012588 -0.000140226 -0.000020651 15 1 -0.000060552 -0.000003660 -0.000054180 16 1 -0.000084035 -0.000098334 0.000016000 17 1 -0.000059154 0.000025757 0.000043827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505907 RMS 0.000272851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731931 RMS 0.000144048 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.08D-04 DEPred=-1.04D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.3689D+00 1.3462D-01 Trust test= 1.04D+00 RLast= 4.49D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00900 0.05249 0.05530 0.05530 0.05876 Eigenvalues --- 0.06057 0.06360 0.07633 0.08101 0.09104 Eigenvalues --- 0.09108 0.09110 0.09124 0.09128 0.09141 Eigenvalues --- 0.13868 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16127 0.16219 0.17607 0.24508 Eigenvalues --- 0.28899 0.37071 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37245 0.37981 0.87116 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.19235824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11781 -0.11781 Iteration 1 RMS(Cart)= 0.00290910 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06593 0.00003 -0.00034 0.00017 -0.00017 2.06576 R2 2.06592 0.00003 -0.00033 0.00017 -0.00016 2.06576 R3 2.06560 0.00008 -0.00040 0.00032 -0.00008 2.06552 R4 3.43645 -0.00073 0.00035 -0.00095 -0.00060 3.43585 R5 2.06585 0.00005 -0.00033 0.00022 -0.00011 2.06574 R6 2.06594 0.00004 -0.00031 0.00017 -0.00014 2.06580 R7 2.06598 0.00003 -0.00041 0.00019 -0.00023 2.06575 R8 3.43048 0.00033 0.00063 0.00027 0.00090 3.43138 R9 2.06596 0.00003 -0.00031 0.00015 -0.00016 2.06580 R10 2.06587 0.00005 -0.00033 0.00020 -0.00013 2.06575 R11 2.06587 0.00005 -0.00041 0.00024 -0.00017 2.06570 R12 3.43162 0.00014 0.00058 0.00005 0.00063 3.43225 R13 3.43323 -0.00001 -0.00026 -0.00004 -0.00030 3.43292 R14 2.06589 0.00005 -0.00016 0.00015 -0.00001 2.06588 R15 2.06561 0.00012 -0.00011 0.00030 0.00019 2.06580 R16 2.06594 0.00004 -0.00018 0.00013 -0.00005 2.06589 A1 1.90303 -0.00011 0.00073 -0.00065 0.00008 1.90311 A2 1.90350 -0.00001 0.00102 -0.00044 0.00057 1.90407 A3 1.91556 0.00017 -0.00069 0.00130 0.00060 1.91617 A4 1.90349 -0.00001 0.00099 -0.00042 0.00057 1.90405 A5 1.91526 0.00018 -0.00063 0.00137 0.00073 1.91599 A6 1.92279 -0.00021 -0.00135 -0.00117 -0.00253 1.92026 A7 1.90376 -0.00012 0.00073 -0.00096 -0.00023 1.90354 A8 1.90251 0.00002 0.00095 -0.00016 0.00079 1.90330 A9 1.91824 0.00005 -0.00105 0.00047 -0.00058 1.91766 A10 1.90211 0.00000 0.00084 -0.00008 0.00076 1.90287 A11 1.91625 0.00015 -0.00071 0.00111 0.00040 1.91664 A12 1.92074 -0.00010 -0.00070 -0.00042 -0.00111 1.91963 A13 1.90352 -0.00012 0.00072 -0.00086 -0.00014 1.90337 A14 1.90235 0.00000 0.00085 -0.00014 0.00071 1.90305 A15 1.91572 0.00018 -0.00062 0.00130 0.00068 1.91640 A16 1.90276 0.00002 0.00099 -0.00024 0.00074 1.90350 A17 1.91791 0.00006 -0.00102 0.00060 -0.00042 1.91749 A18 1.92135 -0.00014 -0.00086 -0.00067 -0.00154 1.91982 A19 1.91385 -0.00011 -0.00032 -0.00100 -0.00132 1.91253 A20 1.91345 -0.00013 -0.00029 -0.00084 -0.00114 1.91231 A21 1.90157 0.00032 0.00113 0.00293 0.00406 1.90563 A22 1.91666 -0.00011 -0.00065 -0.00194 -0.00260 1.91406 A23 1.91012 -0.00003 -0.00007 0.00006 -0.00001 1.91011 A24 1.90807 0.00007 0.00023 0.00083 0.00106 1.90913 A25 1.91770 0.00005 0.00032 0.00029 0.00061 1.91831 A26 1.92185 -0.00012 -0.00075 -0.00093 -0.00168 1.92017 A27 1.91652 0.00010 0.00062 0.00065 0.00127 1.91778 A28 1.90292 0.00000 -0.00004 -0.00030 -0.00034 1.90258 A29 1.90184 -0.00001 -0.00009 0.00046 0.00037 1.90221 A30 1.90275 -0.00001 -0.00006 -0.00016 -0.00022 1.90253 D1 1.03802 0.00010 0.00053 0.00134 0.00187 1.03989 D2 -3.13963 -0.00019 -0.00067 -0.00219 -0.00286 3.14070 D3 -1.05218 0.00001 0.00013 0.00009 0.00022 -1.05196 D4 3.12897 0.00017 0.00060 0.00220 0.00280 3.13177 D5 -1.04868 -0.00011 -0.00060 -0.00134 -0.00194 -1.05061 D6 1.03877 0.00008 0.00020 0.00095 0.00114 1.03992 D7 -1.05820 0.00014 0.00056 0.00181 0.00237 -1.05583 D8 1.04734 -0.00015 -0.00063 -0.00173 -0.00236 1.04498 D9 3.13479 0.00005 0.00016 0.00056 0.00072 3.13551 D10 3.12535 -0.00016 -0.00049 -0.00123 -0.00172 3.12363 D11 1.02176 0.00014 0.00048 0.00164 0.00213 1.02389 D12 -1.07287 0.00014 0.00065 0.00178 0.00243 -1.07045 D13 -1.06370 -0.00018 -0.00070 -0.00142 -0.00212 -1.06582 D14 3.11589 0.00012 0.00027 0.00146 0.00173 3.11762 D15 1.02125 0.00012 0.00044 0.00159 0.00203 1.02329 D16 1.02995 -0.00015 -0.00056 -0.00107 -0.00163 1.02832 D17 -1.07364 0.00015 0.00042 0.00180 0.00222 -1.07143 D18 3.11491 0.00016 0.00058 0.00194 0.00252 3.11742 D19 1.06739 0.00017 0.00071 0.00134 0.00205 1.06944 D20 -3.11196 -0.00012 -0.00028 -0.00164 -0.00191 -3.11387 D21 -1.01607 -0.00018 -0.00063 -0.00224 -0.00287 -1.01894 D22 -3.12250 0.00018 0.00058 0.00145 0.00203 -3.12048 D23 -1.01867 -0.00011 -0.00042 -0.00152 -0.00194 -1.02060 D24 1.07722 -0.00017 -0.00077 -0.00212 -0.00289 1.07433 D25 -1.02661 0.00015 0.00060 0.00111 0.00171 -1.02490 D26 1.07723 -0.00014 -0.00039 -0.00186 -0.00225 1.07498 D27 -3.11007 -0.00020 -0.00074 -0.00246 -0.00320 -3.11328 D28 1.04611 0.00003 0.00021 0.00047 0.00068 1.04679 D29 -3.14079 -0.00002 -0.00011 -0.00031 -0.00042 -3.14122 D30 -1.04548 -0.00004 -0.00026 -0.00069 -0.00095 -1.04643 D31 -1.04640 -0.00001 -0.00004 -0.00012 -0.00016 -1.04655 D32 1.04988 -0.00006 -0.00036 -0.00090 -0.00126 1.04863 D33 -3.13799 -0.00008 -0.00050 -0.00128 -0.00178 -3.13977 D34 3.13690 0.00010 0.00067 0.00171 0.00238 3.13928 D35 -1.05001 0.00005 0.00035 0.00093 0.00128 -1.04873 D36 1.04531 0.00003 0.00020 0.00055 0.00075 1.04606 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.009816 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-6.645221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582904 0.801514 -0.357229 2 1 0 1.561844 1.282690 -1.338560 3 1 0 1.822892 1.550407 0.402081 4 1 0 2.356059 0.028905 -0.354340 5 6 0 -0.439311 -1.170063 -1.273316 6 1 0 -1.405417 -1.631671 -1.053049 7 1 0 -0.489327 -0.687181 -2.252780 8 1 0 0.329843 -1.946455 -1.297621 9 6 0 0.003462 -0.738007 1.630686 10 1 0 0.216675 0.006379 2.402349 11 1 0 -0.962881 -1.203629 1.841267 12 1 0 0.781560 -1.505512 1.650963 13 15 0 -0.038665 0.060839 0.000074 14 6 0 -1.303603 1.364702 -0.000098 15 1 0 -1.334663 1.853167 -0.977625 16 1 0 -2.285196 0.933809 0.213997 17 1 0 -1.068248 2.111101 0.763206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093153 0.000000 3 H 1.093155 1.780351 0.000000 4 H 1.093024 1.780854 1.780845 0.000000 5 C 2.969122 3.166208 3.914777 3.177441 0.000000 6 H 3.915944 4.168890 4.760777 4.170660 1.093142 7 H 3.178595 2.987221 4.171504 3.494721 1.093173 8 H 3.163200 3.456426 4.164881 2.982847 1.093148 9 C 2.969271 3.915123 3.171219 3.172253 2.969166 10 H 3.180266 4.175266 2.994166 3.489528 3.914696 11 H 3.915993 4.761020 4.173308 4.165956 3.158461 12 H 3.161860 4.161750 3.461607 2.975689 3.186607 13 P 1.818173 2.417951 2.417813 2.421019 1.815808 14 C 2.962540 3.163699 3.157721 3.911900 2.965320 15 H 3.162762 2.974134 3.459105 4.163874 3.166861 16 H 3.912288 4.163156 4.158360 4.762678 3.169490 17 H 3.162119 3.467141 2.967065 4.160568 3.912674 6 7 8 9 10 6 H 0.000000 7 H 1.780628 0.000000 8 H 1.780458 1.780208 0.000000 9 C 3.160065 3.914937 3.184628 0.000000 10 H 4.153813 4.759169 4.185230 1.093176 0.000000 11 H 2.959075 4.153576 3.474989 1.093146 1.780529 12 H 3.480009 4.186172 3.015399 1.093120 1.780307 13 P 2.416954 2.416191 2.418480 1.816267 2.416421 14 C 3.177629 3.154021 3.913499 2.964669 3.150879 15 H 3.486373 2.965465 4.160542 3.912550 4.152289 16 H 2.993510 3.455104 4.173648 3.168585 3.450850 17 H 4.173824 4.154721 4.760822 3.165201 2.961025 11 12 13 14 15 11 H 0.000000 12 H 1.780568 0.000000 13 P 2.417239 2.419021 0.000000 14 C 3.178528 3.913060 1.816625 0.000000 15 H 4.174730 4.761156 2.418253 1.093216 0.000000 16 H 2.994188 4.173745 2.419657 1.093175 1.780083 17 H 3.487227 4.158100 2.417847 1.093222 1.779887 16 17 16 H 0.000000 17 H 1.780059 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473323 -0.339583 1.008410 2 1 0 1.892013 -1.311693 0.735127 3 1 0 2.225628 0.434281 0.834752 4 1 0 1.208816 -0.349544 2.068900 5 6 0 -1.241548 -1.297326 0.281848 6 1 0 -2.138247 -1.088005 -0.307282 7 1 0 -0.836327 -2.267603 -0.017127 8 1 0 -1.510883 -1.334557 1.340643 9 6 0 -0.693737 1.615314 0.461786 10 1 0 0.040712 2.401383 0.267585 11 1 0 -1.593831 1.814874 -0.125559 12 1 0 -0.951626 1.622846 1.524023 13 15 0 -0.002290 -0.000005 0.001927 14 6 0 0.464517 0.021597 -1.753564 15 1 0 0.884244 -0.946595 -2.039144 16 1 0 -0.413715 0.225293 -2.371827 17 1 0 1.212230 0.799396 -1.929881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3112861 3.3109770 3.3029048 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6633569171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935091 -0.008066 -0.025885 -0.353370 Ang= -41.51 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826996023 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846792 -0.000399675 0.000183300 2 1 0.000128641 0.000045555 -0.000067477 3 1 0.000162090 0.000040616 0.000021252 4 1 0.000098076 -0.000059801 -0.000023567 5 6 0.000155972 -0.000013038 0.000086850 6 1 -0.000099115 -0.000046755 -0.000100442 7 1 -0.000005651 -0.000074815 -0.000124645 8 1 0.000005355 -0.000117768 0.000028701 9 6 0.000099902 0.000046577 -0.000262751 10 1 0.000060652 -0.000045261 0.000131269 11 1 -0.000059346 -0.000018416 0.000132729 12 1 0.000001432 -0.000127385 -0.000002923 13 15 0.000442968 0.000928774 -0.000007191 14 6 -0.000067351 -0.000127089 -0.000000910 15 1 -0.000013947 0.000001473 -0.000054085 16 1 -0.000057191 -0.000054804 0.000012564 17 1 -0.000005695 0.000021814 0.000047327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928774 RMS 0.000212339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582850 RMS 0.000106728 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.55D-06 DEPred=-6.65D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.3689D+00 4.1281D-02 Trust test= 1.29D+00 RLast= 1.38D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00900 0.02912 0.05530 0.05530 0.05978 Eigenvalues --- 0.06064 0.06229 0.07603 0.07824 0.09113 Eigenvalues --- 0.09114 0.09115 0.09126 0.09129 0.09177 Eigenvalues --- 0.14878 0.15334 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16037 0.16123 0.16229 0.16875 0.24494 Eigenvalues --- 0.29137 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37243 0.37334 0.38489 0.83314 0.87540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.72141527D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.74888 -1.94867 0.19979 Iteration 1 RMS(Cart)= 0.00382652 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06576 0.00008 0.00029 -0.00006 0.00023 2.06599 R2 2.06576 0.00008 0.00029 -0.00004 0.00025 2.06601 R3 2.06552 0.00011 0.00054 -0.00011 0.00043 2.06595 R4 3.43585 -0.00058 -0.00164 -0.00061 -0.00226 3.43359 R5 2.06574 0.00009 0.00037 -0.00008 0.00029 2.06603 R6 2.06580 0.00008 0.00028 -0.00003 0.00026 2.06605 R7 2.06575 0.00009 0.00031 -0.00005 0.00025 2.06600 R8 3.43138 0.00024 0.00051 0.00002 0.00053 3.43191 R9 2.06580 0.00007 0.00024 -0.00002 0.00022 2.06602 R10 2.06575 0.00009 0.00034 -0.00005 0.00029 2.06604 R11 2.06570 0.00009 0.00040 -0.00013 0.00027 2.06597 R12 3.43225 0.00006 0.00011 -0.00015 -0.00004 3.43220 R13 3.43292 -0.00001 -0.00009 -0.00038 -0.00047 3.43245 R14 2.06588 0.00005 0.00025 -0.00011 0.00014 2.06602 R15 2.06580 0.00007 0.00052 -0.00022 0.00031 2.06611 R16 2.06589 0.00005 0.00021 -0.00010 0.00011 2.06600 A1 1.90311 -0.00012 -0.00110 0.00037 -0.00073 1.90238 A2 1.90407 -0.00009 -0.00073 -0.00028 -0.00100 1.90307 A3 1.91617 0.00016 0.00223 -0.00004 0.00219 1.91835 A4 1.90405 -0.00010 -0.00069 -0.00035 -0.00104 1.90302 A5 1.91599 0.00018 0.00235 0.00019 0.00255 1.91854 A6 1.92026 -0.00003 -0.00213 0.00011 -0.00201 1.91825 A7 1.90354 -0.00013 -0.00164 0.00026 -0.00137 1.90217 A8 1.90330 -0.00007 -0.00023 -0.00034 -0.00057 1.90273 A9 1.91766 0.00011 0.00077 0.00003 0.00080 1.91846 A10 1.90287 -0.00006 -0.00010 -0.00013 -0.00022 1.90264 A11 1.91664 0.00015 0.00190 0.00002 0.00193 1.91857 A12 1.91963 0.00000 -0.00077 0.00016 -0.00060 1.91903 A13 1.90337 -0.00012 -0.00148 0.00035 -0.00112 1.90225 A14 1.90305 -0.00007 -0.00020 -0.00012 -0.00032 1.90273 A15 1.91640 0.00016 0.00223 -0.00008 0.00216 1.91856 A16 1.90350 -0.00007 -0.00037 -0.00026 -0.00063 1.90288 A17 1.91749 0.00011 0.00098 -0.00005 0.00094 1.91842 A18 1.91982 -0.00002 -0.00123 0.00016 -0.00106 1.91876 A19 1.91253 -0.00007 -0.00177 -0.00016 -0.00195 1.91058 A20 1.91231 -0.00007 -0.00150 -0.00018 -0.00169 1.91062 A21 1.90563 0.00017 0.00518 0.00009 0.00527 1.91090 A22 1.91406 -0.00005 -0.00343 0.00006 -0.00338 1.91068 A23 1.91011 -0.00001 0.00010 0.00016 0.00026 1.91037 A24 1.90913 0.00003 0.00146 0.00004 0.00151 1.91064 A25 1.91831 0.00000 0.00052 -0.00027 0.00025 1.91857 A26 1.92017 -0.00005 -0.00167 -0.00009 -0.00177 1.91840 A27 1.91778 0.00002 0.00117 -0.00016 0.00101 1.91879 A28 1.90258 0.00001 -0.00053 0.00040 -0.00013 1.90245 A29 1.90221 0.00001 0.00080 -0.00014 0.00066 1.90287 A30 1.90253 0.00001 -0.00028 0.00027 -0.00001 1.90252 D1 1.03989 0.00004 0.00238 -0.00002 0.00235 1.04225 D2 3.14070 -0.00011 -0.00387 -0.00016 -0.00403 3.13667 D3 -1.05196 -0.00001 0.00017 -0.00017 0.00000 -1.05196 D4 3.13177 0.00011 0.00388 0.00053 0.00441 3.13618 D5 -1.05061 -0.00004 -0.00237 0.00039 -0.00198 -1.05259 D6 1.03992 0.00006 0.00167 0.00038 0.00205 1.04197 D7 -1.05583 0.00008 0.00319 0.00028 0.00347 -1.05236 D8 1.04498 -0.00007 -0.00306 0.00014 -0.00292 1.04206 D9 3.13551 0.00003 0.00098 0.00014 0.00112 3.13662 D10 3.12363 -0.00008 -0.00218 0.00032 -0.00185 3.12178 D11 1.02389 0.00008 0.00290 0.00061 0.00351 1.02740 D12 -1.07045 0.00008 0.00315 0.00043 0.00357 -1.06687 D13 -1.06582 -0.00008 -0.00251 0.00068 -0.00184 -1.06766 D14 3.11762 0.00009 0.00256 0.00096 0.00353 3.12115 D15 1.02329 0.00009 0.00281 0.00078 0.00359 1.02688 D16 1.02832 -0.00006 -0.00191 0.00063 -0.00128 1.02704 D17 -1.07143 0.00011 0.00317 0.00092 0.00409 -1.06734 D18 3.11742 0.00010 0.00342 0.00073 0.00415 3.12157 D19 1.06944 0.00007 0.00237 -0.00075 0.00162 1.07106 D20 -3.11387 -0.00009 -0.00287 -0.00102 -0.00389 -3.11777 D21 -1.01894 -0.00012 -0.00395 -0.00077 -0.00472 -1.02366 D22 -3.12048 0.00009 0.00257 -0.00039 0.00218 -3.11830 D23 -1.02060 -0.00007 -0.00267 -0.00067 -0.00334 -1.02394 D24 1.07433 -0.00010 -0.00375 -0.00041 -0.00417 1.07016 D25 -1.02490 0.00006 0.00197 -0.00065 0.00133 -1.02357 D26 1.07498 -0.00010 -0.00327 -0.00092 -0.00419 1.07079 D27 -3.11328 -0.00013 -0.00435 -0.00067 -0.00502 -3.11829 D28 1.04679 0.00001 0.00083 -0.00052 0.00031 1.04710 D29 -3.14122 -0.00001 -0.00055 -0.00025 -0.00081 3.14116 D30 -1.04643 -0.00002 -0.00122 -0.00008 -0.00130 -1.04773 D31 -1.04655 -0.00001 -0.00021 -0.00047 -0.00069 -1.04724 D32 1.04863 -0.00003 -0.00160 -0.00020 -0.00180 1.04682 D33 -3.13977 -0.00004 -0.00227 -0.00003 -0.00229 3.14112 D34 3.13928 0.00004 0.00303 -0.00067 0.00237 -3.14154 D35 -1.04873 0.00003 0.00165 -0.00040 0.00125 -1.04747 D36 1.04606 0.00002 0.00098 -0.00022 0.00076 1.04682 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.012523 0.001800 NO RMS Displacement 0.003827 0.001200 NO Predicted change in Energy=-5.428182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583395 0.800384 -0.356900 2 1 0 1.566545 1.281268 -1.338590 3 1 0 1.828546 1.548497 0.401720 4 1 0 2.352759 0.023682 -0.353429 5 6 0 -0.438217 -1.168168 -1.271801 6 1 0 -1.404779 -1.629831 -1.052901 7 1 0 -0.487052 -0.688944 -2.253269 8 1 0 0.331015 -1.944777 -1.292504 9 6 0 0.004438 -0.736964 1.628945 10 1 0 0.220120 0.003890 2.403479 11 1 0 -0.961833 -1.202414 1.841029 12 1 0 0.781562 -1.505757 1.645015 13 15 0 -0.039453 0.065309 0.000089 14 6 0 -1.307134 1.366157 -0.000161 15 1 0 -1.339933 1.854261 -0.977893 16 1 0 -2.287175 0.931192 0.213642 17 1 0 -1.074875 2.113211 0.763535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093274 0.000000 3 H 1.093287 1.780094 0.000000 4 H 1.093251 1.780505 1.780480 0.000000 5 C 2.966337 3.165955 3.913969 3.170719 0.000000 6 H 3.914020 4.169519 4.761521 4.164428 1.093294 7 H 3.178218 2.989253 4.173381 3.490237 1.093308 8 H 3.159069 3.454855 4.161245 2.973910 1.093282 9 C 2.966501 3.914040 3.171244 3.165912 2.965840 10 H 3.180034 4.177037 2.996646 3.485553 3.913414 11 H 3.914113 4.761444 4.174367 4.159985 3.156748 12 H 3.157354 4.157596 3.459830 2.966752 3.179566 13 P 1.816979 2.418646 2.418796 2.418550 1.816090 14 C 2.966905 3.171219 3.166583 3.914314 2.965618 15 H 3.168933 2.984299 3.469306 4.168567 3.167736 16 H 3.914580 4.169308 4.166005 4.761736 3.167412 17 H 3.169430 3.476803 2.979877 4.166823 3.913486 6 7 8 9 10 6 H 0.000000 7 H 1.779993 0.000000 8 H 1.780332 1.780286 0.000000 9 C 3.158386 3.913497 3.178102 0.000000 10 H 4.154023 4.760821 4.179700 1.093291 0.000000 11 H 2.958668 4.153595 3.470099 1.093299 1.780037 12 H 3.474800 4.180094 3.004123 1.093263 1.780314 13 P 2.417934 2.418029 2.418364 1.816244 2.418147 14 C 3.177065 3.157922 3.913562 2.966029 3.156860 15 H 3.485503 2.970165 4.162179 3.913743 4.158283 16 H 2.990249 3.457012 4.170682 3.168172 3.455691 17 H 4.173565 4.159172 4.761416 3.168178 2.969119 11 12 13 14 15 11 H 0.000000 12 H 1.780412 0.000000 13 P 2.418051 2.418284 0.000000 14 C 3.179115 3.913713 1.816376 0.000000 15 H 4.175230 4.761314 2.418274 1.093289 0.000000 16 H 2.992857 4.171893 2.418183 1.093337 1.780191 17 H 3.488144 4.161766 2.418440 1.093282 1.780416 16 17 16 H 0.000000 17 H 1.780231 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731923 -0.373390 -0.402916 2 1 0 1.877592 -1.455769 -0.452769 3 1 0 1.992564 0.065704 -1.369632 4 1 0 2.390406 0.040034 0.365641 5 6 0 -0.422233 -0.742344 1.602736 6 1 0 -1.457482 -0.505013 1.862017 7 1 0 -0.308350 -1.828512 1.551814 8 1 0 0.238603 -0.351013 2.380825 9 6 0 -0.226558 1.799975 0.087964 10 1 0 0.002453 2.252104 -0.880756 11 1 0 -1.261311 2.032593 0.353443 12 1 0 0.439311 2.222962 0.844881 13 15 0 -0.000012 0.000063 0.000006 14 6 0 -1.082839 -0.684260 -1.287786 15 1 0 -0.952377 -1.768118 -1.347059 16 1 0 -2.127423 -0.463800 -1.051927 17 1 0 -0.835570 -0.241998 -2.256562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3097547 3.3087492 3.3082585 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6773132310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.874389 0.212850 -0.433210 0.049685 Ang= 58.05 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827002436 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288775 0.000003584 0.000047382 2 1 0.000016115 -0.000008591 -0.000018039 3 1 0.000021631 -0.000026849 0.000022448 4 1 0.000016519 0.000007696 -0.000019422 5 6 -0.000035275 -0.000062141 -0.000107212 6 1 -0.000011624 0.000014031 -0.000010498 7 1 0.000085204 -0.000009209 -0.000006534 8 1 -0.000025932 -0.000033566 0.000033863 9 6 -0.000020839 0.000024739 0.000052502 10 1 0.000091371 -0.000013783 -0.000004790 11 1 -0.000002969 0.000024779 0.000020569 12 1 -0.000039736 -0.000055853 -0.000011957 13 15 0.000234070 0.000171073 -0.000004159 14 6 -0.000068262 -0.000063666 0.000008066 15 1 0.000006927 0.000010801 0.000010653 16 1 0.000011020 0.000015455 -0.000003598 17 1 0.000010554 0.000001499 -0.000009274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288775 RMS 0.000066868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225588 RMS 0.000035735 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.41D-06 DEPred=-5.43D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.3689D+00 5.9509D-02 Trust test= 1.18D+00 RLast= 1.98D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00899 0.02252 0.05530 0.05530 0.06072 Eigenvalues --- 0.06121 0.06775 0.07566 0.07816 0.09110 Eigenvalues --- 0.09114 0.09116 0.09117 0.09117 0.09182 Eigenvalues --- 0.12279 0.15444 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16016 0.16186 0.16243 0.16269 0.24669 Eigenvalues --- 0.29899 0.36939 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37235 0.37244 0.37472 0.81096 0.87540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.47888208D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26046 -0.43693 0.19876 -0.02230 Iteration 1 RMS(Cart)= 0.00084656 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00001 0.00002 0.00002 0.00004 2.06603 R2 2.06601 0.00000 0.00003 -0.00001 0.00002 2.06603 R3 2.06595 0.00001 0.00005 0.00000 0.00005 2.06600 R4 3.43359 -0.00023 -0.00042 -0.00030 -0.00071 3.43288 R5 2.06603 0.00000 0.00003 -0.00001 0.00002 2.06605 R6 2.06605 0.00000 0.00003 -0.00003 0.00000 2.06606 R7 2.06600 0.00001 0.00003 -0.00001 0.00002 2.06603 R8 3.43191 0.00012 0.00010 0.00012 0.00022 3.43213 R9 2.06602 0.00001 0.00003 0.00000 0.00002 2.06604 R10 2.06604 0.00000 0.00004 -0.00003 0.00000 2.06604 R11 2.06597 0.00001 0.00002 0.00002 0.00004 2.06601 R12 3.43220 0.00006 -0.00001 0.00006 0.00005 3.43225 R13 3.43245 0.00000 -0.00012 0.00005 -0.00007 3.43239 R14 2.06602 0.00000 0.00001 -0.00001 -0.00001 2.06601 R15 2.06611 -0.00002 0.00002 -0.00004 -0.00001 2.06609 R16 2.06600 0.00000 0.00000 -0.00002 -0.00001 2.06599 A1 1.90238 0.00001 -0.00007 0.00015 0.00008 1.90246 A2 1.90307 -0.00003 -0.00017 -0.00014 -0.00031 1.90276 A3 1.91835 0.00001 0.00033 0.00010 0.00043 1.91878 A4 1.90302 -0.00002 -0.00018 -0.00008 -0.00026 1.90275 A5 1.91854 0.00000 0.00042 -0.00004 0.00038 1.91892 A6 1.91825 0.00002 -0.00033 0.00001 -0.00032 1.91793 A7 1.90217 0.00002 -0.00018 0.00028 0.00010 1.90227 A8 1.90273 -0.00001 -0.00011 -0.00002 -0.00013 1.90261 A9 1.91846 0.00001 0.00011 0.00000 0.00011 1.91857 A10 1.90264 -0.00001 -0.00003 -0.00003 -0.00007 1.90258 A11 1.91857 -0.00001 0.00030 -0.00008 0.00021 1.91878 A12 1.91903 0.00000 -0.00009 -0.00014 -0.00024 1.91879 A13 1.90225 0.00001 -0.00013 0.00017 0.00004 1.90229 A14 1.90273 -0.00001 -0.00005 -0.00007 -0.00012 1.90262 A15 1.91856 0.00000 0.00033 0.00002 0.00035 1.91890 A16 1.90288 -0.00002 -0.00011 -0.00011 -0.00022 1.90266 A17 1.91842 0.00001 0.00013 0.00007 0.00020 1.91862 A18 1.91876 0.00000 -0.00017 -0.00009 -0.00026 1.91850 A19 1.91058 0.00000 -0.00033 -0.00005 -0.00038 1.91020 A20 1.91062 0.00001 -0.00030 0.00003 -0.00026 1.91036 A21 1.91090 -0.00001 0.00087 -0.00010 0.00077 1.91167 A22 1.91068 0.00000 -0.00055 0.00001 -0.00054 1.91015 A23 1.91037 0.00001 0.00006 0.00009 0.00014 1.91051 A24 1.91064 0.00000 0.00025 0.00002 0.00027 1.91091 A25 1.91857 0.00000 0.00002 0.00006 0.00008 1.91865 A26 1.91840 0.00002 -0.00030 0.00017 -0.00013 1.91827 A27 1.91879 -0.00001 0.00016 -0.00008 0.00007 1.91886 A28 1.90245 0.00000 0.00002 -0.00001 0.00001 1.90246 A29 1.90287 -0.00001 0.00009 -0.00016 -0.00007 1.90280 A30 1.90252 0.00000 0.00002 0.00001 0.00004 1.90256 D1 1.04225 0.00000 0.00038 0.00004 0.00043 1.04268 D2 3.13667 0.00000 -0.00067 0.00004 -0.00063 3.13604 D3 -1.05196 -0.00001 -0.00002 0.00003 0.00002 -1.05194 D4 3.13618 0.00002 0.00077 0.00027 0.00104 3.13721 D5 -1.05259 0.00002 -0.00029 0.00027 -0.00002 -1.05261 D6 1.04197 0.00002 0.00037 0.00025 0.00062 1.04260 D7 -1.05236 0.00001 0.00059 0.00015 0.00074 -1.05161 D8 1.04206 0.00001 -0.00046 0.00015 -0.00031 1.04175 D9 3.13662 0.00000 0.00019 0.00014 0.00033 3.13695 D10 3.12178 0.00003 -0.00027 0.00060 0.00032 3.12210 D11 1.02740 0.00002 0.00063 0.00058 0.00121 1.02861 D12 -1.06687 0.00002 0.00063 0.00049 0.00112 -1.06576 D13 -1.06766 0.00005 -0.00024 0.00089 0.00065 -1.06700 D14 3.12115 0.00005 0.00066 0.00088 0.00154 3.12269 D15 1.02688 0.00004 0.00066 0.00079 0.00145 1.02833 D16 1.02704 0.00004 -0.00015 0.00071 0.00056 1.02760 D17 -1.06734 0.00003 0.00075 0.00070 0.00145 -1.06589 D18 3.12157 0.00003 0.00075 0.00061 0.00135 3.12293 D19 1.07106 -0.00006 0.00020 -0.00098 -0.00079 1.07027 D20 -3.11777 -0.00006 -0.00073 -0.00102 -0.00175 -3.11952 D21 -1.02366 -0.00004 -0.00084 -0.00089 -0.00174 -1.02540 D22 -3.11830 -0.00003 0.00032 -0.00071 -0.00040 -3.11870 D23 -1.02394 -0.00003 -0.00061 -0.00075 -0.00136 -1.02530 D24 1.07016 -0.00002 -0.00072 -0.00062 -0.00134 1.06882 D25 -1.02357 -0.00005 0.00016 -0.00086 -0.00070 -1.02427 D26 1.07079 -0.00005 -0.00077 -0.00089 -0.00166 1.06912 D27 -3.11829 -0.00003 -0.00088 -0.00077 -0.00165 -3.11994 D28 1.04710 -0.00001 0.00000 -0.00017 -0.00017 1.04693 D29 3.14116 0.00000 -0.00016 -0.00003 -0.00019 3.14098 D30 -1.04773 0.00000 -0.00022 0.00004 -0.00018 -1.04791 D31 -1.04724 0.00000 -0.00016 -0.00010 -0.00026 -1.04749 D32 1.04682 0.00000 -0.00031 0.00004 -0.00027 1.04655 D33 3.14112 0.00001 -0.00038 0.00011 -0.00026 3.14085 D34 -3.14154 -0.00001 0.00032 -0.00018 0.00015 -3.14139 D35 -1.04747 0.00000 0.00017 -0.00004 0.00013 -1.04734 D36 1.04682 0.00000 0.00010 0.00003 0.00014 1.04696 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003035 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-4.847148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583152 0.800301 -0.356866 2 1 0 1.566971 1.281171 -1.338600 3 1 0 1.829185 1.548082 0.401808 4 1 0 2.351952 0.023000 -0.353480 5 6 0 -0.437911 -1.167960 -1.271614 6 1 0 -1.404770 -1.629306 -1.053293 7 1 0 -0.485624 -0.689420 -2.253474 8 1 0 0.331107 -1.944827 -1.291074 9 6 0 0.004644 -0.736788 1.628694 10 1 0 0.221726 0.003332 2.403557 11 1 0 -0.961768 -1.201660 1.841411 12 1 0 0.781083 -1.506326 1.643685 13 15 0 -0.039649 0.066039 0.000095 14 6 0 -1.307803 1.366378 -0.000153 15 1 0 -1.340795 1.854576 -0.977828 16 1 0 -2.287625 0.930893 0.213557 17 1 0 -1.075947 2.113509 0.763580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093295 1.780173 0.000000 4 H 1.093280 1.780351 1.780342 0.000000 5 C 2.965722 3.165798 3.913687 3.169336 0.000000 6 H 3.913524 4.169354 4.761468 4.163269 1.093307 7 H 3.177456 2.988874 4.173162 3.488461 1.093310 8 H 3.158495 3.454950 4.160589 2.972414 1.093293 9 C 2.965936 3.913803 3.170936 3.164830 2.965392 10 H 3.179398 4.176876 2.996194 3.484179 3.913301 11 H 3.913679 4.761453 4.174082 4.159096 3.156974 12 H 3.156905 4.157137 3.459796 2.965660 3.177957 13 P 1.816602 2.418651 2.418753 2.417979 1.816207 14 C 2.967373 3.172226 3.167851 3.914499 2.965837 15 H 3.169630 2.985641 3.470750 4.169036 3.168159 16 H 3.914761 4.170107 4.167072 4.761457 3.167390 17 H 3.170287 3.478068 2.981674 4.167558 3.913712 6 7 8 9 10 6 H 0.000000 7 H 1.780070 0.000000 8 H 1.780270 1.780255 0.000000 9 C 3.158495 3.913290 3.176631 0.000000 10 H 4.154613 4.761112 4.178228 1.093304 0.000000 11 H 2.959467 4.154177 3.469335 1.093301 1.780076 12 H 3.473726 4.178485 3.001262 1.093285 1.780267 13 P 2.418135 2.418302 2.418297 1.816268 2.418445 14 C 3.176889 3.159073 3.913640 2.966305 3.158350 15 H 3.485286 2.971617 4.162793 3.913991 4.159608 16 H 2.989810 3.458160 4.170305 3.168323 3.457356 17 H 4.173466 4.160230 4.761460 3.168642 2.970913 11 12 13 14 15 11 H 0.000000 12 H 1.780294 0.000000 13 P 2.418225 2.418124 0.000000 14 C 3.178980 3.913831 1.816341 0.000000 15 H 4.175206 4.761340 2.418301 1.093286 0.000000 16 H 2.992589 4.171603 2.418044 1.093330 1.780190 17 H 3.487851 4.162494 2.418462 1.093276 1.780363 16 17 16 H 0.000000 17 H 1.780244 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366186 -0.939744 -0.742112 2 1 0 1.239678 -2.006218 -0.537348 3 1 0 1.381449 -0.784367 -1.824203 4 1 0 2.318443 -0.606558 -0.320858 5 6 0 -0.017545 -0.273709 1.795050 6 1 0 -0.825219 0.304199 2.252219 7 1 0 -0.173726 -1.334426 2.009092 8 1 0 0.935289 0.040678 2.229283 9 6 0 0.227818 1.769376 -0.340167 10 1 0 0.217003 1.946392 -1.418991 11 1 0 -0.578341 2.344678 0.122913 12 1 0 1.185042 2.106468 0.066482 13 15 0 -0.000225 -0.000188 -0.000359 14 6 0 -1.576089 -0.555766 -0.712453 15 1 0 -1.720856 -1.620688 -0.511811 16 1 0 -2.403222 0.005596 -0.269627 17 1 0 -1.574387 -0.393877 -1.793675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104217 3.3086559 3.3081933 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6828215319 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971595 0.116531 -0.155882 0.134624 Ang= 27.38 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827004496 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129567 0.000078745 0.000017323 2 1 -0.000005612 -0.000001752 0.000000399 3 1 0.000003791 -0.000020312 0.000016161 4 1 0.000007823 0.000007534 -0.000017012 5 6 -0.000032424 -0.000046387 -0.000090485 6 1 -0.000009289 0.000029747 -0.000013677 7 1 0.000070282 -0.000002475 0.000002424 8 1 -0.000024993 -0.000023044 0.000038508 9 6 -0.000010972 0.000018844 0.000081031 10 1 0.000077425 -0.000007687 -0.000024285 11 1 -0.000010670 0.000040006 0.000005577 12 1 -0.000037864 -0.000047462 -0.000005178 13 15 0.000124666 -0.000005412 -0.000015133 14 6 -0.000050571 -0.000042942 0.000004502 15 1 0.000011274 0.000003473 0.000000226 16 1 0.000006045 0.000017017 0.000001115 17 1 0.000010656 0.000002106 -0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129567 RMS 0.000040707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087743 RMS 0.000025628 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 3 4 5 6 7 8 9 DE= -2.06D-06 DEPred=-4.85D-07 R= 4.25D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-03 DXNew= 1.3689D+00 1.7605D-02 Trust test= 4.25D+00 RLast= 5.87D-03 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00901 0.00951 0.05520 0.05530 0.05720 Eigenvalues --- 0.06073 0.06469 0.07566 0.08266 0.09094 Eigenvalues --- 0.09114 0.09115 0.09115 0.09117 0.09258 Eigenvalues --- 0.13056 0.15612 0.15957 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16127 0.16184 0.16252 0.16882 0.24667 Eigenvalues --- 0.29449 0.36646 0.37220 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37244 0.37285 0.37558 0.78466 0.87544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.57295635D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.08191 -3.75375 1.16073 -0.55679 0.06791 Iteration 1 RMS(Cart)= 0.00195392 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00010 -0.00005 0.00005 2.06608 R2 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 R3 2.06600 0.00000 0.00007 0.00003 0.00010 2.06610 R4 3.43288 -0.00009 -0.00118 -0.00009 -0.00127 3.43161 R5 2.06605 -0.00001 0.00001 -0.00003 -0.00001 2.06604 R6 2.06606 -0.00001 -0.00005 0.00002 -0.00003 2.06602 R7 2.06603 0.00000 0.00002 -0.00001 0.00002 2.06604 R8 3.43213 0.00007 0.00041 0.00018 0.00059 3.43273 R9 2.06604 -0.00001 0.00003 -0.00006 -0.00003 2.06601 R10 2.06604 -0.00001 -0.00006 0.00003 -0.00003 2.06601 R11 2.06601 0.00001 0.00010 0.00003 0.00013 2.06614 R12 3.43225 0.00005 0.00014 0.00013 0.00027 3.43252 R13 3.43239 0.00000 0.00011 -0.00017 -0.00006 3.43233 R14 2.06601 0.00000 -0.00003 0.00007 0.00004 2.06605 R15 2.06609 -0.00001 -0.00009 0.00004 -0.00005 2.06605 R16 2.06599 0.00000 -0.00003 0.00007 0.00004 2.06603 A1 1.90246 0.00001 0.00037 -0.00005 0.00032 1.90278 A2 1.90276 -0.00001 -0.00059 0.00002 -0.00056 1.90220 A3 1.91878 -0.00001 0.00054 -0.00008 0.00046 1.91924 A4 1.90275 -0.00001 -0.00041 -0.00006 -0.00047 1.90228 A5 1.91892 -0.00001 0.00018 0.00023 0.00040 1.91932 A6 1.91793 0.00002 -0.00011 -0.00006 -0.00016 1.91777 A7 1.90227 0.00002 0.00070 -0.00020 0.00050 1.90277 A8 1.90261 0.00000 -0.00017 0.00002 -0.00015 1.90246 A9 1.91857 0.00000 0.00013 0.00004 0.00017 1.91874 A10 1.90258 0.00001 -0.00017 0.00017 0.00000 1.90258 A11 1.91878 -0.00002 -0.00003 0.00015 0.00012 1.91890 A12 1.91879 -0.00001 -0.00047 -0.00018 -0.00064 1.91815 A13 1.90229 0.00003 0.00040 0.00015 0.00055 1.90285 A14 1.90262 -0.00001 -0.00029 -0.00001 -0.00029 1.90232 A15 1.91890 -0.00002 0.00031 -0.00017 0.00014 1.91904 A16 1.90266 -0.00001 -0.00045 0.00005 -0.00040 1.90226 A17 1.91862 -0.00001 0.00035 -0.00038 -0.00003 1.91859 A18 1.91850 0.00002 -0.00033 0.00036 0.00004 1.91854 A19 1.91020 0.00001 -0.00034 0.00018 -0.00015 1.91005 A20 1.91036 0.00002 -0.00006 -0.00007 -0.00013 1.91022 A21 1.91167 -0.00004 0.00016 -0.00008 0.00008 1.91175 A22 1.91015 0.00001 -0.00028 0.00005 -0.00022 1.90992 A23 1.91051 0.00001 0.00031 -0.00005 0.00026 1.91077 A24 1.91091 -0.00001 0.00021 -0.00004 0.00017 1.91108 A25 1.91865 -0.00001 0.00019 -0.00035 -0.00016 1.91849 A26 1.91827 0.00003 0.00039 -0.00002 0.00037 1.91864 A27 1.91886 -0.00001 -0.00018 -0.00002 -0.00020 1.91866 A28 1.90246 0.00000 -0.00002 0.00019 0.00017 1.90263 A29 1.90280 0.00000 -0.00043 0.00023 -0.00020 1.90260 A30 1.90256 0.00000 0.00005 -0.00002 0.00003 1.90258 D1 1.04268 -0.00001 0.00035 0.00028 0.00063 1.04330 D2 3.13604 0.00002 -0.00024 0.00042 0.00018 3.13622 D3 -1.05194 0.00000 0.00008 0.00028 0.00036 -1.05158 D4 3.13721 0.00000 0.00125 0.00031 0.00156 3.13878 D5 -1.05261 0.00003 0.00067 0.00044 0.00112 -1.05149 D6 1.04260 0.00001 0.00099 0.00030 0.00129 1.04389 D7 -1.05161 0.00000 0.00079 0.00034 0.00114 -1.05048 D8 1.04175 0.00003 0.00021 0.00048 0.00069 1.04244 D9 3.13695 0.00000 0.00053 0.00033 0.00087 3.13782 D10 3.12210 0.00005 0.00169 0.00113 0.00281 3.12492 D11 1.02861 0.00002 0.00214 0.00107 0.00321 1.03182 D12 -1.06576 0.00001 0.00186 0.00112 0.00298 -1.06278 D13 -1.06700 0.00006 0.00262 0.00100 0.00362 -1.06338 D14 3.12269 0.00003 0.00307 0.00094 0.00401 3.12670 D15 1.02833 0.00003 0.00279 0.00099 0.00378 1.03211 D16 1.02760 0.00005 0.00211 0.00119 0.00329 1.03089 D17 -1.06589 0.00002 0.00256 0.00113 0.00369 -1.06221 D18 3.12293 0.00002 0.00228 0.00117 0.00346 3.12638 D19 1.07027 -0.00007 -0.00293 -0.00126 -0.00419 1.06608 D20 -3.11952 -0.00004 -0.00355 -0.00104 -0.00459 -3.12411 D21 -1.02540 -0.00003 -0.00322 -0.00109 -0.00431 -1.02971 D22 -3.11870 -0.00006 -0.00202 -0.00142 -0.00344 -3.12214 D23 -1.02530 -0.00003 -0.00264 -0.00120 -0.00384 -1.02914 D24 1.06882 -0.00002 -0.00231 -0.00125 -0.00356 1.06526 D25 -1.02427 -0.00006 -0.00256 -0.00137 -0.00393 -1.02821 D26 1.06912 -0.00003 -0.00318 -0.00116 -0.00434 1.06478 D27 -3.11994 -0.00002 -0.00285 -0.00121 -0.00406 -3.12400 D28 1.04693 -0.00001 -0.00051 0.00038 -0.00013 1.04681 D29 3.14098 0.00000 -0.00017 0.00039 0.00022 3.14119 D30 -1.04791 0.00001 0.00001 0.00034 0.00035 -1.04755 D31 -1.04749 0.00000 -0.00038 0.00023 -0.00015 -1.04764 D32 1.04655 0.00001 -0.00004 0.00024 0.00020 1.04675 D33 3.14085 0.00001 0.00014 0.00019 0.00033 3.14118 D34 -3.14139 -0.00001 -0.00036 0.00022 -0.00014 -3.14152 D35 -1.04734 0.00000 -0.00002 0.00023 0.00021 -1.04714 D36 1.04696 0.00000 0.00017 0.00018 0.00034 1.04730 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008549 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-5.766141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582145 0.800828 -0.356791 2 1 0 1.566187 1.282186 -1.338318 3 1 0 1.828970 1.547799 0.402437 4 1 0 2.350938 0.023441 -0.354280 5 6 0 -0.437437 -1.168159 -1.271775 6 1 0 -1.405452 -1.627926 -1.055294 7 1 0 -0.481552 -0.690568 -2.254245 8 1 0 0.330495 -1.946182 -1.288172 9 6 0 0.005017 -0.736727 1.628653 10 1 0 0.226250 0.002474 2.403194 11 1 0 -0.962319 -1.198893 1.842979 12 1 0 0.779027 -1.508837 1.642131 13 15 0 -0.039852 0.066397 0.000054 14 6 0 -1.308434 1.366276 -0.000094 15 1 0 -1.341413 1.854495 -0.977781 16 1 0 -2.288210 0.930848 0.213816 17 1 0 -1.076433 2.113545 0.763493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093323 0.000000 3 H 1.093305 1.780403 0.000000 4 H 1.093334 1.780058 1.780095 0.000000 5 C 2.965269 3.165933 3.913568 3.168082 0.000000 6 H 3.913118 4.168873 4.761481 4.162800 1.093299 7 H 3.175443 2.987293 4.172140 3.484634 1.093292 8 H 3.159140 3.457140 4.160708 2.972164 1.093302 9 C 2.965366 3.913589 3.170090 3.164368 2.965532 10 H 3.177001 4.175165 2.993287 3.481149 3.913599 11 H 3.913077 4.761276 4.172622 4.159293 3.158819 12 H 3.158360 4.158426 3.461538 2.967227 3.175955 13 P 1.815930 2.418418 2.418462 2.417286 1.816521 14 C 2.966886 3.171965 3.168326 3.914033 2.966339 15 H 3.169075 2.985241 3.471368 4.168329 3.168603 16 H 3.914351 4.170005 4.167419 4.761073 3.168307 17 H 3.169589 3.477385 2.981911 4.167111 3.914103 6 7 8 9 10 6 H 0.000000 7 H 1.780369 0.000000 8 H 1.780178 1.780249 0.000000 9 C 3.160259 3.913538 3.174364 0.000000 10 H 4.157138 4.761620 4.175441 1.093286 0.000000 11 H 2.963178 4.156534 3.468994 1.093285 1.780399 12 H 3.473073 4.176167 2.996519 1.093356 1.780124 13 P 2.418544 2.418668 2.418090 1.816413 2.418673 14 C 3.176178 3.161571 3.913772 2.966580 3.160855 15 H 3.483873 2.974234 4.163745 3.914180 4.161555 16 H 2.989520 3.461839 4.170239 3.168827 3.460890 17 H 4.173110 4.162171 4.761319 3.168925 2.973587 11 12 13 14 15 11 H 0.000000 12 H 1.780082 0.000000 13 P 2.418321 2.418334 0.000000 14 C 3.177548 3.914163 1.816312 0.000000 15 H 4.174156 4.761534 2.418165 1.093306 0.000000 16 H 2.991314 4.171342 2.418282 1.093305 1.780296 17 H 3.485765 4.163699 2.418296 1.093298 1.780268 16 17 16 H 0.000000 17 H 1.780259 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908207 -0.588314 -1.458441 2 1 0 0.588605 -1.602309 -1.713440 3 1 0 0.715640 0.070578 -2.309378 4 1 0 1.981406 -0.595503 -1.249704 5 6 0 0.325677 -1.106917 1.402420 6 1 0 -0.204402 -0.750393 2.289668 7 1 0 -0.015028 -2.118580 1.166318 8 1 0 1.397868 -1.132687 1.614677 9 6 0 0.547433 1.680957 0.416031 10 1 0 0.338706 2.358377 -0.416321 11 1 0 0.019194 2.035494 1.305154 12 1 0 1.622329 1.683612 0.616076 13 15 0 -0.000526 -0.000004 -0.000464 14 6 0 -1.780948 0.014270 -0.359464 15 1 0 -2.118321 -0.994772 -0.611118 16 1 0 -2.334573 0.367273 0.514724 17 1 0 -1.985746 0.678993 -1.202969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3105881 3.3087720 3.3084069 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6881109514 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956642 -0.241018 -0.139439 0.085456 Ang= -33.87 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827006967 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171956 0.000112142 -0.000055102 2 1 -0.000033835 0.000022303 0.000033914 3 1 -0.000028361 0.000003679 -0.000006303 4 1 -0.000004875 0.000013026 -0.000007587 5 6 0.000032817 0.000009829 0.000031962 6 1 -0.000013883 0.000047921 -0.000024243 7 1 0.000037773 -0.000005641 0.000005611 8 1 -0.000026610 -0.000025236 0.000008875 9 6 0.000039494 -0.000031365 0.000024006 10 1 0.000022594 0.000006095 -0.000009261 11 1 -0.000026821 0.000067583 0.000032181 12 1 -0.000045843 0.000002370 -0.000039986 13 15 -0.000112972 -0.000222380 -0.000003255 14 6 -0.000009673 0.000010933 0.000006391 15 1 -0.000006907 -0.000002364 0.000006842 16 1 0.000004852 -0.000002365 -0.000002983 17 1 0.000000293 -0.000006530 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222380 RMS 0.000051203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161709 RMS 0.000029108 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.47D-06 DEPred=-5.77D-07 R= 4.29D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.3689D+00 4.9127D-02 Trust test= 4.29D+00 RLast= 1.64D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00365 0.00901 0.04125 0.05530 0.05531 Eigenvalues --- 0.06071 0.06281 0.07566 0.07992 0.09113 Eigenvalues --- 0.09114 0.09115 0.09117 0.09121 0.10018 Eigenvalues --- 0.13798 0.15186 0.15965 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16078 Eigenvalues --- 0.16112 0.16225 0.16378 0.16947 0.24540 Eigenvalues --- 0.29078 0.36963 0.37225 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37244 Eigenvalues --- 0.37264 0.37433 0.37610 0.87506 0.89496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.86634808D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10340 -0.11551 -1.26705 0.29014 -0.01099 Iteration 1 RMS(Cart)= 0.00326619 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06608 -0.00002 0.00003 -0.00005 -0.00002 2.06606 R2 2.06605 -0.00001 -0.00004 0.00003 -0.00001 2.06604 R3 2.06610 -0.00001 0.00005 0.00005 0.00009 2.06619 R4 3.43161 0.00016 -0.00148 0.00017 -0.00131 3.43030 R5 2.06604 -0.00001 -0.00008 0.00000 -0.00007 2.06596 R6 2.06602 -0.00001 -0.00011 0.00002 -0.00008 2.06594 R7 2.06604 0.00000 -0.00003 0.00006 0.00003 2.06607 R8 3.43273 -0.00004 0.00074 0.00015 0.00089 3.43361 R9 2.06601 0.00000 -0.00008 0.00006 -0.00002 2.06599 R10 2.06601 0.00000 -0.00011 0.00009 -0.00002 2.06599 R11 2.06614 -0.00003 0.00011 -0.00009 0.00002 2.06617 R12 3.43252 -0.00001 0.00037 0.00013 0.00050 3.43302 R13 3.43233 0.00001 0.00000 0.00001 0.00001 3.43234 R14 2.06605 -0.00001 0.00000 0.00003 0.00002 2.06607 R15 2.06605 0.00000 -0.00015 0.00006 -0.00009 2.06596 R16 2.06603 0.00000 0.00000 0.00004 0.00004 2.06607 A1 1.90278 0.00001 0.00064 -0.00029 0.00034 1.90312 A2 1.90220 0.00002 -0.00064 0.00014 -0.00051 1.90169 A3 1.91924 -0.00003 0.00033 -0.00010 0.00023 1.91948 A4 1.90228 0.00001 -0.00049 0.00004 -0.00044 1.90184 A5 1.91932 -0.00003 0.00011 -0.00004 0.00007 1.91939 A6 1.91777 0.00003 0.00004 0.00025 0.00029 1.91805 A7 1.90277 0.00000 0.00104 -0.00031 0.00073 1.90350 A8 1.90246 0.00000 -0.00012 -0.00003 -0.00015 1.90231 A9 1.91874 -0.00002 0.00007 -0.00001 0.00006 1.91879 A10 1.90258 -0.00001 0.00001 -0.00012 -0.00011 1.90247 A11 1.91890 -0.00001 -0.00019 0.00012 -0.00006 1.91884 A12 1.91815 0.00003 -0.00079 0.00034 -0.00045 1.91769 A13 1.90285 -0.00001 0.00096 -0.00039 0.00057 1.90342 A14 1.90232 0.00003 -0.00034 0.00024 -0.00010 1.90222 A15 1.91904 -0.00001 -0.00010 0.00008 -0.00001 1.91903 A16 1.90226 0.00003 -0.00048 0.00027 -0.00021 1.90205 A17 1.91859 0.00000 -0.00011 0.00014 0.00003 1.91862 A18 1.91854 -0.00003 0.00007 -0.00034 -0.00027 1.91827 A19 1.91005 0.00002 -0.00002 0.00015 0.00013 1.91018 A20 1.91022 0.00002 0.00005 0.00009 0.00015 1.91037 A21 1.91175 -0.00004 -0.00058 -0.00011 -0.00069 1.91107 A22 1.90992 0.00001 0.00014 0.00000 0.00014 1.91006 A23 1.91077 0.00001 0.00035 0.00004 0.00039 1.91116 A24 1.91108 -0.00002 0.00005 -0.00017 -0.00012 1.91096 A25 1.91849 0.00001 -0.00016 0.00010 -0.00006 1.91842 A26 1.91864 -0.00001 0.00075 -0.00026 0.00048 1.91912 A27 1.91866 -0.00001 -0.00041 0.00004 -0.00037 1.91829 A28 1.90263 0.00000 0.00024 -0.00006 0.00018 1.90281 A29 1.90260 0.00000 -0.00048 0.00019 -0.00029 1.90231 A30 1.90258 0.00000 0.00007 -0.00001 0.00006 1.90264 D1 1.04330 0.00001 0.00048 0.00060 0.00108 1.04438 D2 3.13622 0.00005 0.00067 0.00074 0.00141 3.13763 D3 -1.05158 0.00002 0.00041 0.00052 0.00093 -1.05065 D4 3.13878 -0.00002 0.00155 0.00014 0.00169 3.14047 D5 -1.05149 0.00001 0.00174 0.00029 0.00203 -1.04946 D6 1.04389 -0.00002 0.00148 0.00007 0.00155 1.04544 D7 -1.05048 -0.00001 0.00105 0.00033 0.00137 -1.04910 D8 1.04244 0.00003 0.00124 0.00047 0.00171 1.04415 D9 3.13782 0.00000 0.00098 0.00025 0.00123 3.13905 D10 3.12492 0.00006 0.00392 0.00168 0.00560 3.13052 D11 1.03182 0.00002 0.00378 0.00148 0.00526 1.03707 D12 -1.06278 0.00003 0.00342 0.00166 0.00508 -1.05770 D13 -1.06338 0.00005 0.00513 0.00136 0.00649 -1.05689 D14 3.12670 0.00000 0.00499 0.00116 0.00615 3.13285 D15 1.03211 0.00001 0.00463 0.00135 0.00597 1.03808 D16 1.03089 0.00005 0.00453 0.00151 0.00603 1.03693 D17 -1.06221 0.00001 0.00438 0.00131 0.00569 -1.05652 D18 3.12638 0.00001 0.00402 0.00149 0.00552 3.13190 D19 1.06608 -0.00005 -0.00583 -0.00165 -0.00748 1.05860 D20 -3.12411 -0.00001 -0.00573 -0.00141 -0.00714 -3.13126 D21 -1.02971 -0.00001 -0.00519 -0.00147 -0.00666 -1.03636 D22 -3.12214 -0.00007 -0.00477 -0.00199 -0.00676 -3.12890 D23 -1.02914 -0.00003 -0.00467 -0.00175 -0.00643 -1.03557 D24 1.06526 -0.00002 -0.00413 -0.00181 -0.00594 1.05932 D25 -1.02821 -0.00006 -0.00539 -0.00179 -0.00717 -1.03538 D26 1.06478 -0.00002 -0.00529 -0.00155 -0.00684 1.05794 D27 -3.12400 -0.00001 -0.00474 -0.00161 -0.00635 -3.13035 D28 1.04681 0.00000 -0.00038 0.00020 -0.00019 1.04662 D29 3.14119 0.00000 0.00027 0.00002 0.00030 3.14149 D30 -1.04755 0.00000 0.00056 -0.00013 0.00044 -1.04712 D31 -1.04764 0.00000 -0.00022 0.00006 -0.00017 -1.04781 D32 1.04675 0.00000 0.00043 -0.00012 0.00032 1.04706 D33 3.14118 0.00000 0.00072 -0.00027 0.00046 -3.14154 D34 -3.14152 0.00000 -0.00064 0.00014 -0.00050 3.14116 D35 -1.04714 0.00000 0.00002 -0.00004 -0.00002 -1.04715 D36 1.04730 -0.00001 0.00031 -0.00019 0.00013 1.04743 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013307 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-1.490716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580731 0.801948 -0.356779 2 1 0 1.564168 1.284428 -1.337734 3 1 0 1.827747 1.547834 0.403448 4 1 0 2.350297 0.025255 -0.355870 5 6 0 -0.436755 -1.168903 -1.272227 6 1 0 -1.406912 -1.625484 -1.058805 7 1 0 -0.474922 -0.692445 -2.255446 8 1 0 0.328870 -1.949301 -1.284269 9 6 0 0.005392 -0.736758 1.628902 10 1 0 0.233291 0.001398 2.402490 11 1 0 -0.963671 -1.193909 1.846098 12 1 0 0.775268 -1.513046 1.640038 13 15 0 -0.039929 0.066226 -0.000047 14 6 0 -1.308831 1.365802 0.000039 15 1 0 -1.341777 1.854255 -0.977546 16 1 0 -2.288629 0.930645 0.214166 17 1 0 -1.076411 2.113051 0.763547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093314 0.000000 3 H 1.093301 1.780610 0.000000 4 H 1.093382 1.779768 1.779851 0.000000 5 C 2.965223 3.166515 3.913632 3.167551 0.000000 6 H 3.912963 4.168057 4.761422 4.163613 1.093261 7 H 3.172359 2.984646 4.170234 3.479274 1.093247 8 H 3.161767 3.462055 4.162328 2.974385 1.093319 9 C 2.965171 3.913554 3.168923 3.165211 2.966275 10 H 3.173333 4.172131 2.988298 3.477187 3.914347 11 H 3.912812 4.761188 4.170181 4.161419 3.162628 12 H 3.161526 4.161172 3.464946 2.971655 3.173124 13 P 1.815237 2.417964 2.417888 2.416913 1.816991 14 C 2.965606 3.170234 3.167648 3.913177 2.967138 15 H 3.167611 2.983112 3.470867 4.166910 3.169446 16 H 3.913373 4.168645 4.166690 4.760705 3.169685 17 H 3.167732 3.474861 2.980483 4.165852 3.914685 6 7 8 9 10 6 H 0.000000 7 H 1.780762 0.000000 8 H 1.780064 1.780156 0.000000 9 C 3.163575 3.914182 3.171980 0.000000 10 H 4.161439 4.762285 4.172116 1.093276 0.000000 11 H 2.970048 4.160890 3.469939 1.093273 1.780745 12 H 3.472507 4.172668 2.990177 1.093368 1.780059 13 P 2.418986 2.419013 2.418179 1.816676 2.418892 14 C 3.174674 3.165279 3.914258 2.966671 3.164097 15 H 3.481297 2.978279 4.165595 3.914305 4.163960 16 H 2.988591 3.467410 4.170215 3.169266 3.465884 17 H 4.172151 4.164963 4.761415 3.168683 2.976665 11 12 13 14 15 11 H 0.000000 12 H 1.779948 0.000000 13 P 2.418573 2.418372 0.000000 14 C 3.174774 3.914183 1.816317 0.000000 15 H 4.172198 4.761548 2.418131 1.093318 0.000000 16 H 2.988720 4.170396 2.418627 1.093259 1.780382 17 H 3.481468 4.164797 2.418029 1.093319 1.780113 16 17 16 H 0.000000 17 H 1.780274 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138915 -0.094798 -1.807525 2 1 0 -0.139612 -1.094411 -2.151808 3 1 0 -0.523900 0.640059 -2.272248 4 1 0 1.168299 0.111991 -2.112636 5 6 0 1.104586 -1.227650 0.756978 6 1 0 1.035317 -1.169863 1.846511 7 1 0 0.821966 -2.233156 0.434065 8 1 0 2.137469 -1.034009 0.455312 9 6 0 0.471556 1.663375 0.556881 10 1 0 -0.195166 2.408236 0.114258 11 1 0 0.402693 1.725109 1.646235 12 1 0 1.499127 1.880201 0.252680 13 15 0 -0.000565 -0.000100 -0.000134 14 6 0 -1.714746 -0.340945 0.494251 15 1 0 -2.006434 -1.340845 0.161891 16 1 0 -1.807301 -0.285930 1.582195 17 1 0 -2.385851 0.394229 0.042052 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104555 3.3093197 3.3078987 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6871735998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958239 -0.114993 -0.244765 -0.092981 Ang= -33.23 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010239 A.U. after 6 cycles NFock= 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483997 0.000092495 -0.000093020 2 1 -0.000047640 0.000056205 0.000043094 3 1 -0.000039808 0.000038327 -0.000029962 4 1 -0.000024970 0.000014342 0.000002082 5 6 0.000142923 0.000095490 0.000212886 6 1 -0.000038838 0.000058558 -0.000043107 7 1 -0.000025775 0.000006623 -0.000006951 8 1 -0.000019557 -0.000015727 -0.000000240 9 6 0.000076110 -0.000046121 -0.000119395 10 1 -0.000032245 0.000016132 -0.000009335 11 1 -0.000027467 0.000082973 0.000047077 12 1 -0.000033014 0.000013699 -0.000027932 13 15 -0.000386583 -0.000418714 0.000040941 14 6 0.000018173 0.000055846 -0.000014372 15 1 -0.000017540 -0.000023898 0.000005691 16 1 -0.000011403 -0.000013751 -0.000010913 17 1 -0.000016363 -0.000012477 0.000003456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483997 RMS 0.000118317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428654 RMS 0.000059779 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.27D-06 DEPred=-1.49D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 1.3689D+00 8.1516D-02 Trust test= 2.20D+00 RLast= 2.72D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.00901 0.03320 0.05530 0.05532 Eigenvalues --- 0.06071 0.06239 0.07576 0.07873 0.09113 Eigenvalues --- 0.09114 0.09117 0.09118 0.09125 0.10377 Eigenvalues --- 0.12993 0.15099 0.15983 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16038 0.16085 Eigenvalues --- 0.16118 0.16252 0.16326 0.16869 0.24559 Eigenvalues --- 0.29088 0.37011 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37244 0.37252 Eigenvalues --- 0.37285 0.37480 0.37624 0.87527 0.98966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.83820525D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11591 -1.76593 -0.82670 1.69689 -0.22017 Iteration 1 RMS(Cart)= 0.00232271 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06606 -0.00001 -0.00007 0.00006 -0.00001 2.06606 R2 2.06604 0.00000 0.00001 0.00000 0.00001 2.06605 R3 2.06619 -0.00003 0.00005 -0.00011 -0.00006 2.06614 R4 3.43030 0.00043 -0.00008 0.00016 0.00008 3.43038 R5 2.06596 0.00000 -0.00004 0.00004 0.00000 2.06597 R6 2.06594 0.00001 -0.00002 0.00006 0.00004 2.06597 R7 2.06607 0.00000 0.00005 -0.00002 0.00003 2.06610 R8 3.43361 -0.00023 0.00039 -0.00020 0.00019 3.43381 R9 2.06599 0.00000 0.00001 -0.00003 -0.00001 2.06598 R10 2.06599 0.00000 0.00005 -0.00007 -0.00002 2.06596 R11 2.06617 -0.00003 -0.00006 0.00001 -0.00006 2.06611 R12 3.43302 -0.00013 0.00030 -0.00016 0.00014 3.43316 R13 3.43234 0.00002 0.00004 0.00015 0.00019 3.43254 R14 2.06607 -0.00002 0.00004 -0.00011 -0.00006 2.06601 R15 2.06596 0.00001 0.00002 -0.00002 0.00000 2.06596 R16 2.06607 -0.00001 0.00006 -0.00006 -0.00001 2.06607 A1 1.90312 -0.00002 -0.00011 -0.00019 -0.00029 1.90283 A2 1.90169 0.00004 0.00004 0.00010 0.00014 1.90184 A3 1.91948 -0.00004 -0.00019 -0.00013 -0.00032 1.91916 A4 1.90184 0.00003 -0.00002 0.00010 0.00008 1.90191 A5 1.91939 -0.00002 -0.00018 -0.00006 -0.00024 1.91915 A6 1.91805 0.00002 0.00046 0.00017 0.00063 1.91868 A7 1.90350 -0.00003 0.00003 -0.00012 -0.00009 1.90341 A8 1.90231 0.00001 -0.00001 0.00011 0.00010 1.90241 A9 1.91879 -0.00001 -0.00004 -0.00005 -0.00008 1.91871 A10 1.90247 0.00000 -0.00008 0.00012 0.00004 1.90251 A11 1.91884 -0.00001 -0.00004 -0.00021 -0.00026 1.91858 A12 1.91769 0.00004 0.00013 0.00015 0.00028 1.91798 A13 1.90342 -0.00003 -0.00003 -0.00013 -0.00016 1.90326 A14 1.90222 0.00004 0.00018 0.00007 0.00025 1.90247 A15 1.91903 -0.00003 -0.00014 -0.00029 -0.00043 1.91859 A16 1.90205 0.00003 0.00021 -0.00004 0.00017 1.90222 A17 1.91862 0.00001 -0.00003 0.00021 0.00017 1.91879 A18 1.91827 -0.00002 -0.00018 0.00017 -0.00001 1.91826 A19 1.91018 0.00002 0.00038 -0.00004 0.00034 1.91052 A20 1.91037 0.00001 0.00027 0.00001 0.00028 1.91065 A21 1.91107 -0.00001 -0.00079 0.00012 -0.00067 1.91040 A22 1.91006 0.00001 0.00035 -0.00002 0.00033 1.91039 A23 1.91116 -0.00002 0.00011 -0.00024 -0.00012 1.91104 A24 1.91096 0.00000 -0.00032 0.00016 -0.00016 1.91080 A25 1.91842 0.00000 -0.00003 0.00000 -0.00003 1.91839 A26 1.91912 -0.00002 0.00011 0.00003 0.00014 1.91926 A27 1.91829 0.00001 -0.00017 0.00013 -0.00004 1.91825 A28 1.90281 -0.00001 0.00004 -0.00021 -0.00017 1.90264 A29 1.90231 0.00001 0.00006 0.00004 0.00010 1.90241 A30 1.90264 0.00000 -0.00001 0.00001 0.00000 1.90264 D1 1.04438 0.00002 0.00068 0.00033 0.00101 1.04538 D2 3.13763 0.00005 0.00150 0.00029 0.00179 3.13942 D3 -1.05065 0.00004 0.00079 0.00057 0.00135 -1.04930 D4 3.14047 -0.00004 0.00031 -0.00002 0.00029 3.14077 D5 -1.04946 -0.00002 0.00113 -0.00006 0.00107 -1.04839 D6 1.04544 -0.00002 0.00042 0.00022 0.00064 1.04608 D7 -1.04910 -0.00001 0.00046 0.00017 0.00063 -1.04847 D8 1.04415 0.00001 0.00128 0.00013 0.00141 1.04556 D9 3.13905 0.00001 0.00057 0.00041 0.00098 3.14003 D10 3.13052 0.00006 0.00353 0.00113 0.00466 3.13518 D11 1.03707 0.00003 0.00276 0.00115 0.00391 1.04098 D12 -1.05770 0.00004 0.00287 0.00111 0.00398 -1.05372 D13 -1.05689 0.00000 0.00352 0.00082 0.00434 -1.05254 D14 3.13285 -0.00002 0.00275 0.00084 0.00359 3.13645 D15 1.03808 -0.00001 0.00286 0.00080 0.00366 1.04174 D16 1.03693 0.00003 0.00349 0.00093 0.00441 1.04134 D17 -1.05652 0.00000 0.00272 0.00094 0.00366 -1.05286 D18 3.13190 0.00001 0.00282 0.00091 0.00373 3.13563 D19 1.05860 -0.00001 -0.00410 -0.00099 -0.00510 1.05351 D20 -3.13126 0.00002 -0.00326 -0.00104 -0.00430 -3.13556 D21 -1.03636 0.00000 -0.00310 -0.00125 -0.00435 -1.04071 D22 -3.12890 -0.00006 -0.00425 -0.00121 -0.00545 -3.13435 D23 -1.03557 -0.00003 -0.00340 -0.00126 -0.00466 -1.04023 D24 1.05932 -0.00005 -0.00324 -0.00146 -0.00471 1.05462 D25 -1.03538 -0.00003 -0.00412 -0.00101 -0.00513 -1.04051 D26 1.05794 0.00000 -0.00328 -0.00106 -0.00434 1.05360 D27 -3.13035 -0.00002 -0.00312 -0.00127 -0.00439 -3.13473 D28 1.04662 0.00001 0.00019 -0.00033 -0.00015 1.04647 D29 3.14149 0.00000 0.00029 -0.00058 -0.00029 3.14120 D30 -1.04712 -0.00001 0.00024 -0.00046 -0.00023 -1.04734 D31 -1.04781 0.00001 0.00013 -0.00022 -0.00008 -1.04789 D32 1.04706 -0.00001 0.00024 -0.00046 -0.00023 1.04684 D33 -3.14154 -0.00001 0.00018 -0.00035 -0.00016 3.14148 D34 3.14116 0.00001 -0.00017 -0.00014 -0.00031 3.14085 D35 -1.04715 -0.00001 -0.00007 -0.00039 -0.00046 -1.04761 D36 1.04743 -0.00001 -0.00012 -0.00027 -0.00039 1.04703 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.008631 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-3.688253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580391 0.802757 -0.356772 2 1 0 1.562643 1.286415 -1.337123 3 1 0 1.826917 1.548254 0.404001 4 1 0 2.350889 0.027030 -0.357113 5 6 0 -0.436424 -1.169412 -1.272406 6 1 0 -1.408407 -1.623141 -1.061212 7 1 0 -0.470874 -0.693288 -2.255945 8 1 0 0.327104 -1.951913 -1.282170 9 6 0 0.005670 -0.736972 1.629181 10 1 0 0.237859 0.000899 2.401754 11 1 0 -0.964742 -1.190113 1.848689 12 1 0 0.772568 -1.516177 1.639097 13 15 0 -0.039692 0.065676 -0.000013 14 6 0 -1.308863 1.365133 0.000023 15 1 0 -1.341717 1.853648 -0.977498 16 1 0 -2.288715 0.929925 0.213808 17 1 0 -1.076676 2.112273 0.763704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093311 0.000000 3 H 1.093305 1.780425 0.000000 4 H 1.093353 1.779833 1.779878 0.000000 5 C 2.965701 3.167261 3.913919 3.168335 0.000000 6 H 3.913327 4.167587 4.761504 4.165468 1.093262 7 H 3.170599 2.983060 4.168893 3.476603 1.093266 8 H 3.164695 3.466460 4.164586 2.977860 1.093333 9 C 2.965556 3.913722 3.168638 3.166878 2.966759 10 H 3.170936 4.169749 2.985034 3.475188 3.914555 11 H 3.913220 4.761330 4.168829 4.164182 3.165561 12 H 3.164415 4.163727 3.468119 2.976145 3.171554 13 P 1.815278 2.417756 2.417746 2.417415 1.817092 14 C 2.965022 3.168548 3.166993 3.913036 2.967178 15 H 3.166763 2.981004 3.470165 4.166144 3.169451 16 H 3.913018 4.167184 4.166165 4.760998 3.169705 17 H 3.167066 3.472970 2.979657 4.165654 3.914731 6 7 8 9 10 6 H 0.000000 7 H 1.780724 0.000000 8 H 1.780143 1.780208 0.000000 9 C 3.165932 3.914487 3.171019 0.000000 10 H 4.164113 4.762180 4.170460 1.093268 0.000000 11 H 2.975210 4.163983 3.471524 1.093261 1.780629 12 H 3.472717 4.170689 2.986990 1.093339 1.780191 13 P 2.419014 2.418920 2.418498 1.816749 2.418619 14 C 3.172682 3.166814 3.914486 2.966648 3.165722 15 H 3.478436 2.979878 4.166543 3.914274 4.164983 16 H 2.986430 3.469733 4.169586 3.169547 3.468973 17 H 4.170573 4.166107 4.761702 3.168394 2.978105 11 12 13 14 15 11 H 0.000000 12 H 1.780026 0.000000 13 P 2.418765 2.418410 0.000000 14 C 3.172581 3.914188 1.816420 0.000000 15 H 4.170602 4.761564 2.418179 1.093285 0.000000 16 H 2.986688 4.169690 2.418832 1.093261 1.780247 17 H 3.477855 4.165533 2.418090 1.093315 1.780145 16 17 16 H 0.000000 17 H 1.780272 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292298 -0.243795 -1.775014 2 1 0 -0.454382 -1.304561 -1.984378 3 1 0 -1.174654 0.320304 -2.088951 4 1 0 0.573072 0.102990 -2.346237 5 6 0 1.467320 -0.943880 0.507310 6 1 0 1.654199 -0.797260 1.574457 7 1 0 1.310247 -2.008648 0.315403 8 1 0 2.340610 -0.605448 -0.056788 9 6 0 0.270957 1.765315 0.332292 10 1 0 -0.610375 2.340047 0.035351 11 1 0 0.455073 1.919928 1.398789 12 1 0 1.135858 2.122092 -0.233434 13 15 0 -0.000209 -0.000073 -0.000044 14 6 0 -1.445798 -0.577620 0.935955 15 1 0 -1.615998 -1.639732 0.740451 16 1 0 -1.278463 -0.434938 2.006871 17 1 0 -2.333144 -0.013792 0.635867 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3100720 3.3093520 3.3075067 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6788707087 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987028 0.037112 -0.127158 -0.090716 Ang= 18.48 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010095 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467966 0.000098091 -0.000089807 2 1 -0.000032935 0.000040664 0.000026918 3 1 -0.000038059 0.000026184 -0.000017044 4 1 -0.000027580 -0.000007127 0.000006314 5 6 0.000151020 0.000131868 0.000223686 6 1 -0.000029494 0.000046962 -0.000036506 7 1 -0.000032718 -0.000001502 0.000000202 8 1 -0.000019531 0.000004649 0.000000186 9 6 0.000078181 -0.000007472 -0.000155325 10 1 -0.000018918 -0.000000823 0.000015765 11 1 -0.000032556 0.000061413 0.000021988 12 1 -0.000014616 0.000013472 -0.000010740 13 15 -0.000448998 -0.000372119 0.000018696 14 6 0.000021960 0.000007170 -0.000000626 15 1 -0.000012166 -0.000003279 -0.000011075 16 1 0.000001844 -0.000028561 0.000006365 17 1 -0.000013400 -0.000009590 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467966 RMS 0.000118705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408218 RMS 0.000059082 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= 1.44D-07 DEPred=-3.69D-07 R=-3.91D-01 Trust test=-3.91D-01 RLast= 1.90D-02 DXMaxT set to 4.07D-01 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00902 0.03383 0.05530 0.05533 Eigenvalues --- 0.06066 0.06130 0.07561 0.07609 0.08899 Eigenvalues --- 0.09114 0.09117 0.09117 0.09120 0.09142 Eigenvalues --- 0.12135 0.15343 0.15855 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16048 0.16121 Eigenvalues --- 0.16163 0.16301 0.16496 0.16602 0.24636 Eigenvalues --- 0.29462 0.36785 0.37172 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37240 0.37245 Eigenvalues --- 0.37318 0.37350 0.37595 0.82316 0.87630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.06929633D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26654 -1.26054 -0.39969 0.88763 -0.49394 Iteration 1 RMS(Cart)= 0.00305636 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06606 -0.00001 0.00000 0.00001 0.00001 2.06607 R2 2.06605 0.00000 0.00001 0.00000 0.00001 2.06606 R3 2.06614 -0.00001 -0.00008 0.00000 -0.00008 2.06606 R4 3.43038 0.00041 0.00024 0.00033 0.00057 3.43095 R5 2.06597 0.00000 0.00002 -0.00001 0.00001 2.06598 R6 2.06597 0.00000 0.00006 -0.00003 0.00003 2.06600 R7 2.06610 -0.00002 0.00004 -0.00009 -0.00005 2.06605 R8 3.43381 -0.00027 0.00012 -0.00022 -0.00009 3.43371 R9 2.06598 0.00001 0.00001 0.00002 0.00003 2.06601 R10 2.06596 0.00001 -0.00001 0.00003 0.00001 2.06598 R11 2.06611 -0.00002 -0.00010 0.00001 -0.00009 2.06602 R12 3.43316 -0.00014 0.00009 -0.00008 0.00001 3.43317 R13 3.43254 -0.00002 0.00024 -0.00031 -0.00007 3.43246 R14 2.06601 0.00001 -0.00010 0.00010 0.00000 2.06601 R15 2.06596 0.00001 0.00002 0.00001 0.00003 2.06599 R16 2.06607 -0.00001 -0.00003 -0.00001 -0.00005 2.06602 A1 1.90283 -0.00001 -0.00045 0.00001 -0.00044 1.90238 A2 1.90184 0.00004 0.00025 0.00023 0.00048 1.90231 A3 1.91916 -0.00002 -0.00037 0.00000 -0.00037 1.91879 A4 1.90191 0.00004 0.00015 0.00026 0.00040 1.90232 A5 1.91915 -0.00003 -0.00027 -0.00019 -0.00047 1.91869 A6 1.91868 -0.00002 0.00070 -0.00029 0.00041 1.91909 A7 1.90341 -0.00003 -0.00025 -0.00022 -0.00048 1.90294 A8 1.90241 0.00001 0.00013 0.00018 0.00030 1.90272 A9 1.91871 -0.00001 -0.00012 -0.00007 -0.00019 1.91852 A10 1.90251 0.00000 0.00002 0.00015 0.00017 1.90268 A11 1.91858 0.00000 -0.00027 0.00005 -0.00022 1.91837 A12 1.91798 0.00002 0.00049 -0.00008 0.00041 1.91839 A13 1.90326 -0.00003 -0.00039 -0.00006 -0.00045 1.90281 A14 1.90247 0.00000 0.00038 -0.00016 0.00022 1.90269 A15 1.91859 0.00001 -0.00043 0.00026 -0.00017 1.91842 A16 1.90222 0.00003 0.00027 0.00019 0.00046 1.90268 A17 1.91879 -0.00002 0.00033 -0.00046 -0.00013 1.91866 A18 1.91826 0.00000 -0.00015 0.00023 0.00008 1.91834 A19 1.91052 0.00000 0.00031 -0.00003 0.00028 1.91080 A20 1.91065 -0.00001 0.00028 -0.00020 0.00008 1.91073 A21 1.91040 0.00002 -0.00050 0.00042 -0.00009 1.91031 A22 1.91039 0.00001 0.00024 0.00000 0.00024 1.91062 A23 1.91104 -0.00002 -0.00018 -0.00017 -0.00035 1.91069 A24 1.91080 -0.00001 -0.00013 -0.00003 -0.00016 1.91064 A25 1.91839 0.00001 0.00006 0.00010 0.00016 1.91856 A26 1.91926 -0.00005 -0.00003 -0.00045 -0.00047 1.91879 A27 1.91825 0.00002 0.00006 0.00010 0.00016 1.91842 A28 1.90264 0.00001 -0.00028 0.00019 -0.00009 1.90254 A29 1.90241 0.00000 0.00017 0.00008 0.00025 1.90266 A30 1.90264 0.00001 0.00001 -0.00002 -0.00001 1.90263 D1 1.04538 0.00002 0.00124 0.00038 0.00162 1.04700 D2 3.13942 0.00003 0.00189 0.00024 0.00213 3.14155 D3 -1.04930 0.00003 0.00159 0.00034 0.00193 -1.04737 D4 3.14077 -0.00002 0.00028 0.00027 0.00054 3.14131 D5 -1.04839 -0.00001 0.00092 0.00013 0.00106 -1.04733 D6 1.04608 -0.00001 0.00062 0.00023 0.00085 1.04694 D7 -1.04847 -0.00001 0.00073 0.00028 0.00101 -1.04746 D8 1.04556 0.00000 0.00138 0.00014 0.00152 1.04708 D9 3.14003 0.00000 0.00107 0.00025 0.00132 3.14135 D10 3.13518 0.00002 0.00499 0.00096 0.00596 3.14114 D11 1.04098 0.00003 0.00432 0.00122 0.00554 1.04653 D12 -1.05372 0.00004 0.00445 0.00135 0.00581 -1.04791 D13 -1.05254 -0.00002 0.00444 0.00067 0.00511 -1.04743 D14 3.13645 -0.00001 0.00377 0.00093 0.00470 3.14114 D15 1.04174 0.00000 0.00390 0.00106 0.00496 1.04671 D16 1.04134 0.00000 0.00460 0.00084 0.00544 1.04678 D17 -1.05286 0.00001 0.00393 0.00109 0.00503 -1.04783 D18 3.13563 0.00002 0.00406 0.00123 0.00529 3.14092 D19 1.05351 0.00001 -0.00524 -0.00098 -0.00622 1.04729 D20 -3.13556 0.00001 -0.00455 -0.00114 -0.00569 -3.14125 D21 -1.04071 -0.00001 -0.00471 -0.00136 -0.00607 -1.04678 D22 -3.13435 -0.00003 -0.00579 -0.00118 -0.00697 -3.14131 D23 -1.04023 -0.00002 -0.00510 -0.00134 -0.00643 -1.04666 D24 1.05462 -0.00004 -0.00526 -0.00156 -0.00681 1.04780 D25 -1.04051 -0.00001 -0.00534 -0.00109 -0.00643 -1.04695 D26 1.05360 0.00000 -0.00465 -0.00125 -0.00590 1.04770 D27 -3.13473 -0.00002 -0.00481 -0.00147 -0.00628 -3.14102 D28 1.04647 0.00001 -0.00022 0.00051 0.00029 1.04676 D29 3.14120 0.00000 -0.00054 0.00052 -0.00002 3.14118 D30 -1.04734 -0.00001 -0.00051 0.00028 -0.00023 -1.04757 D31 -1.04789 0.00001 -0.00017 0.00039 0.00021 -1.04768 D32 1.04684 0.00000 -0.00050 0.00040 -0.00010 1.04674 D33 3.14148 -0.00001 -0.00047 0.00016 -0.00031 3.14117 D34 3.14085 0.00001 -0.00027 0.00050 0.00023 3.14108 D35 -1.04761 0.00000 -0.00059 0.00052 -0.00008 -1.04768 D36 1.04703 -0.00001 -0.00056 0.00028 -0.00029 1.04675 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011594 0.001800 NO RMS Displacement 0.003056 0.001200 NO Predicted change in Energy=-7.886727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580497 0.803621 -0.356764 2 1 0 1.561507 1.288858 -1.336317 3 1 0 1.826459 1.548562 0.404744 4 1 0 2.351573 0.028531 -0.358493 5 6 0 -0.435940 -1.169652 -1.272455 6 1 0 -1.410425 -1.619387 -1.064245 7 1 0 -0.465698 -0.694154 -2.256465 8 1 0 0.324731 -1.954923 -1.279142 9 6 0 0.006182 -0.736999 1.629314 10 1 0 0.243994 0.000099 2.400937 11 1 0 -0.966170 -1.184586 1.851647 12 1 0 0.769050 -1.520101 1.637529 13 15 0 -0.039393 0.065373 -0.000016 14 6 0 -1.309265 1.364090 -0.000061 15 1 0 -1.342673 1.852488 -0.977623 16 1 0 -2.288684 0.927856 0.213693 17 1 0 -1.077818 2.111319 0.763723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093316 0.000000 3 H 1.093310 1.780151 0.000000 4 H 1.093309 1.780104 1.780104 0.000000 5 C 2.966196 3.168303 3.914094 3.168785 0.000000 6 H 3.913709 4.167049 4.761433 4.167295 1.093268 7 H 3.168455 2.981370 4.167228 3.472979 1.093279 8 H 3.168169 3.472031 4.167141 2.981572 1.093305 9 C 2.965886 3.913834 3.168085 3.168323 2.966972 10 H 3.168091 4.166991 2.981060 3.472341 3.914644 11 H 3.913510 4.761323 4.166821 4.166988 3.168814 12 H 3.167859 4.166773 3.471968 2.981064 3.169042 13 P 1.815578 2.417747 2.417660 2.417970 1.817042 14 C 2.965146 3.167424 3.167122 3.913301 2.966737 15 H 3.167098 2.980034 3.470836 4.166244 3.168977 16 H 3.912981 4.166153 4.166075 4.761110 3.168728 17 H 3.167366 3.471692 2.979998 4.166305 3.914435 6 7 8 9 10 6 H 0.000000 7 H 1.780437 0.000000 8 H 1.780318 1.780303 0.000000 9 C 3.168697 3.914560 3.169215 0.000000 10 H 4.167412 4.762042 4.167926 1.093284 0.000000 11 H 2.981416 4.167443 3.472993 1.093268 1.780363 12 H 3.472687 4.167731 2.982190 1.093290 1.780304 13 P 2.418828 2.418715 2.418749 1.816753 2.418500 14 C 3.169204 3.168491 3.914312 2.966451 3.168260 15 H 3.473616 2.981594 4.167436 3.914201 4.166956 16 H 2.982099 3.472158 4.167602 3.168932 3.472640 17 H 4.167764 4.167362 4.761802 3.168157 2.980756 11 12 13 14 15 11 H 0.000000 12 H 1.780283 0.000000 13 P 2.418671 2.418442 0.000000 14 C 3.168956 3.914032 1.816381 0.000000 15 H 4.167774 4.761591 2.418271 1.093287 0.000000 16 H 2.982339 4.167678 2.418441 1.093276 1.780202 17 H 3.472612 4.166733 2.418164 1.093291 1.780289 16 17 16 H 0.000000 17 H 1.780257 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398705 -0.555793 -1.681960 2 1 0 0.040184 -1.540642 -1.863040 3 1 0 -1.483023 -0.621134 -1.805706 4 1 0 0.000926 0.151811 -2.413340 5 6 0 1.803820 0.103749 0.192127 6 1 0 2.052101 0.438442 1.202856 7 1 0 2.253632 -0.877924 0.021110 8 1 0 2.214992 0.814611 -0.529626 9 6 0 -0.734805 1.636483 0.287163 10 1 0 -1.820821 1.582285 0.173575 11 1 0 -0.498905 1.978600 1.298371 12 1 0 -0.336627 2.355246 -0.434029 13 15 0 -0.000038 -0.000027 -0.000142 14 6 0 -0.670140 -1.184291 1.203070 15 1 0 -0.232998 -2.172426 1.036412 16 1 0 -0.434066 -0.857271 2.219230 17 1 0 -1.755854 -1.252083 1.093924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096465 3.3091821 3.3077139 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6746202385 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949033 0.025913 -0.098076 -0.298407 Ang= 36.74 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010435 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312548 0.000126298 -0.000079435 2 1 -0.000014715 -0.000003671 0.000008184 3 1 -0.000001793 0.000006218 -0.000003905 4 1 -0.000018433 -0.000012948 0.000004206 5 6 0.000094654 0.000164039 0.000191781 6 1 -0.000008582 0.000007197 -0.000008580 7 1 -0.000012279 -0.000007230 -0.000004930 8 1 -0.000011874 0.000005950 0.000001864 9 6 0.000032573 0.000065920 -0.000156034 10 1 -0.000003934 -0.000003887 0.000002543 11 1 -0.000009657 0.000003795 0.000005310 12 1 -0.000001715 -0.000001007 0.000013113 13 15 -0.000346918 -0.000345181 0.000021535 14 6 -0.000005089 -0.000013676 0.000000651 15 1 0.000003457 0.000006054 -0.000002415 16 1 -0.000002467 -0.000006841 0.000007005 17 1 -0.000005775 0.000008972 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346918 RMS 0.000095449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308753 RMS 0.000047850 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -3.39D-07 DEPred=-7.89D-07 R= 4.30D-01 Trust test= 4.30D-01 RLast= 2.52D-02 DXMaxT set to 4.07D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00902 0.03300 0.05532 0.05532 Eigenvalues --- 0.05887 0.06086 0.07055 0.07604 0.08295 Eigenvalues --- 0.09115 0.09117 0.09119 0.09119 0.09134 Eigenvalues --- 0.12114 0.15385 0.15720 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16067 0.16186 Eigenvalues --- 0.16223 0.16263 0.16446 0.16682 0.24701 Eigenvalues --- 0.29464 0.36537 0.37051 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37241 0.37255 Eigenvalues --- 0.37322 0.37329 0.37687 0.64610 0.87578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.52333227D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37940 -0.21244 -0.59928 0.48709 -0.05476 Iteration 1 RMS(Cart)= 0.00050062 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06607 -0.00001 0.00001 -0.00004 -0.00003 2.06604 R2 2.06606 0.00000 0.00001 0.00001 0.00002 2.06607 R3 2.06606 0.00000 -0.00007 0.00002 -0.00006 2.06600 R4 3.43095 0.00031 0.00072 0.00013 0.00086 3.43180 R5 2.06598 0.00000 0.00003 -0.00001 0.00003 2.06600 R6 2.06600 0.00000 0.00005 -0.00001 0.00004 2.06604 R7 2.06605 -0.00001 -0.00003 -0.00003 -0.00006 2.06599 R8 3.43371 -0.00026 -0.00036 -0.00034 -0.00070 3.43301 R9 2.06601 0.00000 0.00002 0.00000 0.00001 2.06602 R10 2.06598 0.00001 0.00001 0.00004 0.00005 2.06603 R11 2.06602 0.00000 -0.00005 0.00001 -0.00004 2.06598 R12 3.43317 -0.00015 -0.00017 -0.00025 -0.00042 3.43275 R13 3.43246 0.00000 0.00000 0.00003 0.00002 3.43249 R14 2.06601 0.00000 -0.00002 0.00002 0.00001 2.06602 R15 2.06599 0.00001 0.00005 -0.00001 0.00004 2.06603 R16 2.06602 0.00000 -0.00003 0.00002 -0.00001 2.06601 A1 1.90238 0.00000 -0.00035 0.00014 -0.00021 1.90217 A2 1.90231 0.00002 0.00039 0.00000 0.00039 1.90270 A3 1.91879 -0.00001 -0.00027 -0.00004 -0.00031 1.91848 A4 1.90232 0.00001 0.00033 -0.00002 0.00031 1.90263 A5 1.91869 0.00001 -0.00023 0.00008 -0.00014 1.91854 A6 1.91909 -0.00003 0.00013 -0.00016 -0.00003 1.91906 A7 1.90294 -0.00001 -0.00048 0.00004 -0.00044 1.90250 A8 1.90272 0.00000 0.00019 -0.00008 0.00011 1.90282 A9 1.91852 0.00000 -0.00010 0.00005 -0.00005 1.91847 A10 1.90268 0.00000 0.00012 -0.00010 0.00002 1.90270 A11 1.91837 0.00001 -0.00009 0.00010 0.00001 1.91838 A12 1.91839 0.00000 0.00036 -0.00002 0.00034 1.91873 A13 1.90281 -0.00001 -0.00041 0.00005 -0.00037 1.90245 A14 1.90269 -0.00001 0.00015 -0.00013 0.00003 1.90272 A15 1.91842 0.00001 -0.00012 0.00009 -0.00003 1.91839 A16 1.90268 0.00000 0.00027 -0.00012 0.00015 1.90283 A17 1.91866 -0.00001 -0.00004 -0.00003 -0.00006 1.91859 A18 1.91834 0.00002 0.00015 0.00013 0.00028 1.91862 A19 1.91080 -0.00001 0.00010 -0.00010 0.00000 1.91080 A20 1.91073 0.00000 0.00001 0.00004 0.00004 1.91077 A21 1.91031 0.00002 0.00016 -0.00009 0.00006 1.91038 A22 1.91062 0.00001 0.00007 0.00010 0.00017 1.91079 A23 1.91069 0.00000 -0.00031 0.00012 -0.00019 1.91050 A24 1.91064 0.00000 -0.00002 -0.00006 -0.00008 1.91056 A25 1.91856 0.00000 0.00007 -0.00001 0.00006 1.91862 A26 1.91879 -0.00001 -0.00034 0.00009 -0.00026 1.91853 A27 1.91842 0.00001 0.00021 -0.00002 0.00018 1.91860 A28 1.90254 0.00001 -0.00013 0.00012 -0.00001 1.90254 A29 1.90266 -0.00001 0.00023 -0.00017 0.00005 1.90272 A30 1.90263 0.00000 -0.00003 -0.00001 -0.00003 1.90259 D1 1.04700 0.00000 0.00035 -0.00008 0.00028 1.04728 D2 3.14155 0.00000 0.00050 0.00000 0.00051 -3.14113 D3 -1.04737 0.00000 0.00057 -0.00010 0.00047 -1.04689 D4 3.14131 0.00000 -0.00039 0.00012 -0.00027 3.14104 D5 -1.04733 0.00000 -0.00024 0.00020 -0.00004 -1.04737 D6 1.04694 0.00000 -0.00017 0.00010 -0.00007 1.04687 D7 -1.04746 0.00000 -0.00004 0.00005 0.00000 -1.04746 D8 1.04708 0.00000 0.00011 0.00013 0.00024 1.04732 D9 3.14135 0.00000 0.00018 0.00003 0.00020 3.14155 D10 3.14114 0.00000 0.00077 0.00027 0.00104 -3.14101 D11 1.04653 0.00001 0.00066 0.00023 0.00088 1.04741 D12 -1.04791 0.00001 0.00083 0.00017 0.00100 -1.04691 D13 -1.04743 -0.00001 0.00006 0.00042 0.00048 -1.04695 D14 3.14114 0.00000 -0.00006 0.00038 0.00032 3.14147 D15 1.04671 0.00000 0.00012 0.00032 0.00044 1.04714 D16 1.04678 0.00000 0.00037 0.00035 0.00072 1.04750 D17 -1.04783 0.00000 0.00026 0.00031 0.00057 -1.04726 D18 3.14092 0.00001 0.00043 0.00025 0.00068 -3.14158 D19 1.04729 0.00001 -0.00021 -0.00036 -0.00056 1.04672 D20 -3.14125 0.00000 -0.00004 -0.00040 -0.00044 3.14150 D21 -1.04678 0.00000 -0.00039 -0.00023 -0.00062 -1.04740 D22 -3.14131 0.00001 -0.00082 -0.00026 -0.00107 3.14080 D23 -1.04666 -0.00001 -0.00065 -0.00030 -0.00095 -1.04761 D24 1.04780 -0.00001 -0.00100 -0.00013 -0.00113 1.04667 D25 -1.04695 0.00001 -0.00041 -0.00034 -0.00076 -1.04770 D26 1.04770 0.00000 -0.00024 -0.00038 -0.00063 1.04707 D27 -3.14102 -0.00001 -0.00059 -0.00022 -0.00081 3.14136 D28 1.04676 0.00000 0.00016 -0.00019 -0.00003 1.04673 D29 3.14118 0.00000 -0.00017 0.00001 -0.00016 3.14102 D30 -1.04757 0.00000 -0.00030 0.00005 -0.00025 -1.04782 D31 -1.04768 0.00000 0.00013 -0.00008 0.00006 -1.04762 D32 1.04674 0.00000 -0.00020 0.00012 -0.00008 1.04666 D33 3.14117 0.00000 -0.00032 0.00016 -0.00017 3.14101 D34 3.14108 0.00000 0.00025 -0.00023 0.00002 3.14110 D35 -1.04768 0.00000 -0.00009 -0.00003 -0.00012 -1.04780 D36 1.04675 0.00000 -0.00021 0.00001 -0.00020 1.04655 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-1.618865D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8156 -DE/DX = 0.0003 ! ! 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(5,13) 1.817 -DE/DX = -0.0003 ! ! 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(9,13) 1.8168 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.8164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9944 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9388 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9948 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9327 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.9558 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0303 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0176 -DE/DX = 0.0 ! ! A9 A(6,5,13) 109.9233 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0154 -DE/DX = 0.0 ! ! A11 A(7,5,13) 109.9143 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.9155 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0232 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0162 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.9175 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0155 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.931 -DE/DX = 0.0 ! ! A18 A(12,9,13) 109.9128 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4807 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.4767 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4529 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.4707 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4745 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.4718 -DE/DX = 0.0 ! ! A25 A(13,14,15) 109.9253 -DE/DX = 0.0 ! ! A26 A(13,14,16) 109.9385 -DE/DX = 0.0 ! ! A27 A(13,14,17) 109.9172 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0078 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0146 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0125 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 59.9889 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -180.0025 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.0097 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) 179.9838 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) -60.0076 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 59.9852 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) -60.0153 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) 59.9933 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.9861 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) -180.0261 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) 59.9616 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -60.0408 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -60.0134 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 179.9743 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 59.9719 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) 59.9761 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) -60.0362 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -180.0386 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 60.0051 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 180.0198 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -59.9761 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) 180.0159 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -59.9694 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.0347 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -59.9857 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 60.029 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 180.0331 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 59.9749 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 179.9763 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -60.0215 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0275 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9739 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 179.9761 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) 179.9707 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) -60.0279 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) 59.9743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580497 0.803621 -0.356764 2 1 0 1.561507 1.288858 -1.336317 3 1 0 1.826459 1.548562 0.404744 4 1 0 2.351573 0.028531 -0.358493 5 6 0 -0.435940 -1.169652 -1.272455 6 1 0 -1.410425 -1.619387 -1.064245 7 1 0 -0.465698 -0.694154 -2.256465 8 1 0 0.324731 -1.954923 -1.279142 9 6 0 0.006182 -0.736999 1.629314 10 1 0 0.243994 0.000099 2.400937 11 1 0 -0.966170 -1.184586 1.851647 12 1 0 0.769050 -1.520101 1.637529 13 15 0 -0.039393 0.065373 -0.000016 14 6 0 -1.309265 1.364090 -0.000061 15 1 0 -1.342673 1.852488 -0.977623 16 1 0 -2.288684 0.927856 0.213693 17 1 0 -1.077818 2.111319 0.763723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093316 0.000000 3 H 1.093310 1.780151 0.000000 4 H 1.093309 1.780104 1.780104 0.000000 5 C 2.966196 3.168303 3.914094 3.168785 0.000000 6 H 3.913709 4.167049 4.761433 4.167295 1.093268 7 H 3.168455 2.981370 4.167228 3.472979 1.093279 8 H 3.168169 3.472031 4.167141 2.981572 1.093305 9 C 2.965886 3.913834 3.168085 3.168323 2.966972 10 H 3.168091 4.166991 2.981060 3.472341 3.914644 11 H 3.913510 4.761323 4.166821 4.166988 3.168814 12 H 3.167859 4.166773 3.471968 2.981064 3.169042 13 P 1.815578 2.417747 2.417660 2.417970 1.817042 14 C 2.965146 3.167424 3.167122 3.913301 2.966737 15 H 3.167098 2.980034 3.470836 4.166244 3.168977 16 H 3.912981 4.166153 4.166075 4.761110 3.168728 17 H 3.167366 3.471692 2.979998 4.166305 3.914435 6 7 8 9 10 6 H 0.000000 7 H 1.780437 0.000000 8 H 1.780318 1.780303 0.000000 9 C 3.168697 3.914560 3.169215 0.000000 10 H 4.167412 4.762042 4.167926 1.093284 0.000000 11 H 2.981416 4.167443 3.472993 1.093268 1.780363 12 H 3.472687 4.167731 2.982190 1.093290 1.780304 13 P 2.418828 2.418715 2.418749 1.816753 2.418500 14 C 3.169204 3.168491 3.914312 2.966451 3.168260 15 H 3.473616 2.981594 4.167436 3.914201 4.166956 16 H 2.982099 3.472158 4.167602 3.168932 3.472640 17 H 4.167764 4.167362 4.761802 3.168157 2.980756 11 12 13 14 15 11 H 0.000000 12 H 1.780283 0.000000 13 P 2.418671 2.418442 0.000000 14 C 3.168956 3.914032 1.816381 0.000000 15 H 4.167774 4.761591 2.418271 1.093287 0.000000 16 H 2.982339 4.167678 2.418441 1.093276 1.780202 17 H 3.472612 4.166733 2.418164 1.093291 1.780289 16 17 16 H 0.000000 17 H 1.780257 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398705 -0.555793 -1.681960 2 1 0 0.040184 -1.540642 -1.863040 3 1 0 -1.483023 -0.621134 -1.805706 4 1 0 0.000926 0.151811 -2.413340 5 6 0 1.803820 0.103749 0.192127 6 1 0 2.052101 0.438442 1.202856 7 1 0 2.253632 -0.877924 0.021110 8 1 0 2.214992 0.814611 -0.529626 9 6 0 -0.734805 1.636483 0.287163 10 1 0 -1.820821 1.582285 0.173575 11 1 0 -0.498905 1.978600 1.298371 12 1 0 -0.336627 2.355246 -0.434029 13 15 0 -0.000038 -0.000027 -0.000142 14 6 0 -0.670140 -1.184291 1.203070 15 1 0 -0.232998 -2.172426 1.036412 16 1 0 -0.434066 -0.857271 2.219230 17 1 0 -1.755854 -1.252083 1.093924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096465 3.3091821 3.3077139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37614 -10.37613 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89091 -0.89084 -0.89080 -0.73300 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63371 -0.60227 -0.60226 -0.57878 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53940 -0.53925 -0.53919 Alpha virt. eigenvalues -- -0.11010 -0.11006 -0.10997 -0.10153 -0.05102 Alpha virt. eigenvalues -- -0.04128 -0.04127 -0.03826 -0.03824 -0.03821 Alpha virt. eigenvalues -- 0.00635 0.00636 0.00641 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19719 0.19724 0.19725 0.24759 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43576 0.43578 0.43581 Alpha virt. eigenvalues -- 0.46732 0.46740 0.46741 0.47403 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57676 0.57686 0.57701 0.68545 Alpha virt. eigenvalues -- 0.68546 0.68551 0.69732 0.69739 0.69743 Alpha virt. eigenvalues -- 0.71107 0.71589 0.71612 0.71652 0.74109 Alpha virt. eigenvalues -- 0.74110 0.81599 0.81610 0.81633 1.09558 Alpha virt. eigenvalues -- 1.09565 1.09583 1.22823 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23842 1.30722 1.30724 1.50560 1.50574 Alpha virt. eigenvalues -- 1.50595 1.75108 1.85230 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87431 1.87433 1.88001 1.88007 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93272 1.93273 1.96508 Alpha virt. eigenvalues -- 1.96531 1.96567 2.14681 2.14681 2.14686 Alpha virt. eigenvalues -- 2.19099 2.19102 2.19123 2.19408 2.19410 Alpha virt. eigenvalues -- 2.41963 2.47491 2.47503 2.47526 2.61136 Alpha virt. eigenvalues -- 2.61137 2.65365 2.65366 2.65370 2.67383 Alpha virt. eigenvalues -- 2.67387 2.67393 2.95828 3.00649 3.00658 Alpha virt. eigenvalues -- 3.00660 3.22457 3.22460 3.22462 3.24333 Alpha virt. eigenvalues -- 3.24335 3.25157 3.25158 3.25160 3.34971 Alpha virt. eigenvalues -- 4.26250 4.27337 4.27339 4.27350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135827 0.377514 0.377503 0.377526 -0.032258 0.001667 2 H 0.377514 0.484016 -0.016357 -0.016354 -0.001800 0.000006 3 H 0.377503 -0.016357 0.484035 -0.016357 0.001669 -0.000029 4 H 0.377526 -0.016354 -0.016357 0.484001 -0.001796 0.000006 5 C -0.032258 -0.001800 0.001669 -0.001796 5.135680 0.377532 6 H 0.001667 0.000006 -0.000029 0.000006 0.377532 0.484042 7 H -0.001791 0.000785 0.000005 -0.000137 0.377502 -0.016356 8 H -0.001791 -0.000137 0.000006 0.000785 0.377505 -0.016365 9 C -0.032273 0.001670 -0.001801 -0.001797 -0.032226 -0.001790 10 H -0.001794 0.000005 0.000786 -0.000137 0.001665 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001791 0.000784 12 H -0.001793 0.000006 -0.000138 0.000786 -0.001792 -0.000137 13 P 0.345322 -0.021437 -0.021433 -0.021448 0.345239 -0.021438 14 C -0.032315 -0.001801 -0.001803 0.001671 -0.032237 -0.001786 15 H -0.001798 0.000788 -0.000138 0.000006 -0.001795 -0.000137 16 H 0.001671 0.000006 0.000006 -0.000029 -0.001791 0.000783 17 H -0.001798 -0.000138 0.000788 0.000006 0.001667 0.000006 7 8 9 10 11 12 1 C -0.001791 -0.001791 -0.032273 -0.001794 0.001668 -0.001793 2 H 0.000785 -0.000137 0.001670 0.000005 -0.000029 0.000006 3 H 0.000005 0.000006 -0.001801 0.000786 0.000006 -0.000138 4 H -0.000137 0.000785 -0.001797 -0.000137 0.000006 0.000786 5 C 0.377502 0.377505 -0.032226 0.001665 -0.001791 -0.001792 6 H -0.016356 -0.016365 -0.001790 0.000006 0.000784 -0.000137 7 H 0.484096 -0.016374 0.001665 -0.000029 0.000006 0.000006 8 H -0.016374 0.484106 -0.001790 0.000005 -0.000137 0.000783 9 C 0.001665 -0.001790 5.135690 0.377500 0.377536 0.377511 10 H -0.000029 0.000005 0.377500 0.484087 -0.016358 -0.016367 11 H 0.000006 -0.000137 0.377536 -0.016358 0.484026 -0.016361 12 H 0.000006 0.000783 0.377511 -0.016367 -0.016361 0.484092 13 P -0.021423 -0.021430 0.345255 -0.021420 -0.021442 -0.021441 14 C -0.001795 0.001666 -0.032252 -0.001798 -0.001787 0.001667 15 H 0.000784 0.000006 0.001667 0.000006 0.000006 -0.000029 16 H -0.000137 0.000006 -0.001789 -0.000137 0.000783 0.000006 17 H 0.000006 -0.000029 -0.001800 0.000786 -0.000137 0.000006 13 14 15 16 17 1 C 0.345322 -0.032315 -0.001798 0.001671 -0.001798 2 H -0.021437 -0.001801 0.000788 0.000006 -0.000138 3 H -0.021433 -0.001803 -0.000138 0.000006 0.000788 4 H -0.021448 0.001671 0.000006 -0.000029 0.000006 5 C 0.345239 -0.032237 -0.001795 -0.001791 0.001667 6 H -0.021438 -0.001786 -0.000137 0.000783 0.000006 7 H -0.021423 -0.001795 0.000784 -0.000137 0.000006 8 H -0.021430 0.001666 0.000006 0.000006 -0.000029 9 C 0.345255 -0.032252 0.001667 -0.001789 -0.001800 10 H -0.021420 -0.001798 0.000006 -0.000137 0.000786 11 H -0.021442 -0.001787 0.000006 0.000783 -0.000137 12 H -0.021441 0.001667 -0.000029 0.000006 0.000006 13 P 13.150696 0.345281 -0.021431 -0.021453 -0.021429 14 C 0.345281 5.135738 0.377509 0.377541 0.377501 15 H -0.021431 0.377509 0.484072 -0.016359 -0.016364 16 H -0.021453 0.377541 -0.016359 0.484026 -0.016357 17 H -0.021429 0.377501 -0.016364 -0.016357 0.484087 Mulliken charges: 1 1 C -0.511088 2 H 0.193259 3 H 0.193254 4 H 0.193264 5 C -0.510972 6 H 0.193208 7 H 0.193187 8 H 0.193187 9 C -0.510977 10 H 0.193195 11 H 0.193222 12 H 0.193196 13 P 0.725432 14 C -0.511000 15 H 0.193209 16 H 0.193225 17 H 0.193201 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068689 5 C 0.068610 9 C 0.068635 13 P 0.725432 14 C 0.068635 Electronic spatial extent (au): = 603.1332 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0006 Z= -0.0016 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2634 YY= -31.2638 ZZ= -31.2645 XY= 0.0005 XZ= 0.0007 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0001 ZZ= -0.0006 XY= 0.0005 XZ= 0.0007 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1937 YYY= 1.0932 ZZZ= -1.2941 XYY= -1.2957 XXY= 0.2584 XXZ= 0.4520 XZZ= -0.8995 YZZ= -1.3539 YYZ= 0.8331 XYZ= 0.1180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.6726 YYYY= -236.1714 ZZZZ= -233.7842 XXXY= 0.8602 XXXZ= 1.8506 YYYX= -4.9767 YYYZ= -1.0934 ZZZX= 1.7809 ZZZY= 1.5238 XXYY= -80.9826 XXZZ= -83.1340 YYZZ= -78.5659 XXYZ= -0.4181 YYXZ= -3.6253 ZZXY= 4.1198 N-N= 2.626746202385D+02 E-N=-1.693566224011D+03 KE= 4.978540010527D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\06 -Mar-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\P(CH3)4+ Optimization 631G B3LYP\\1,1\C,1.5804974728,0.803621 1136,-0.3567637895\H,1.5615072436,1.2888584811,-1.3363171945\H,1.82645 8621,1.5485619488,0.404743972\H,2.3515729334,0.0285308913,-0.358492891 7\C,-0.435939882,-1.1696518747,-1.2724554474\H,-1.4104248,-1.619387371 3,-1.0642447691\H,-0.4656975392,-0.6941538045,-2.2564651893\H,0.324731 0949,-1.9549228976,-1.2791416621\C,0.0061819906,-0.7369987642,1.629313 5305\H,0.2439938058,0.0000987366,2.4009369289\H,-0.9661699673,-1.18458 59608,1.8516472078\H,0.7690502958,-1.5201005091,1.6375291532\P,-0.0393 928959,0.0653734292,-0.0000156354\C,-1.3092651246,1.3640896039,-0.0000 607377\H,-1.3426728412,1.8524875518,-0.977623401\H,-2.2886843996,0.927 855587,0.2136932462\H,-1.077818358,2.1113187791,0.763722709\\Version=E S64L-G09RevD.01\State=1-A\HF=-500.8270104\RMSD=4.724e-09\RMSF=9.545e-0 5\Dipole=0.0006152,0.0003945,-0.0000509\Quadrupole=-0.00059,0.0006287, -0.0000387,0.0011049,-0.0001203,-0.0000133\PG=C01 [X(C4H12P1)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 18 minutes 49.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:16:31 2015.