Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66260/Gau-31845.inp -scrdir=/home/scan-user-1/run/66260/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31846. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2961228.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- (PMe4)+ opt 2 ecm10 ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.98508 1.34058 0. H -2.37363 2.38723 0. H -2.37365 0.81638 -0.90591 H -2.37698 0.81822 0.90579 C 0.06213 -0.07605 -0.03455 C 0.06176 2.08098 1.20842 H 1.17827 -0.07072 -0.06054 H -0.26754 -0.64096 0.87051 H -0.31257 -0.61039 -0.94039 H -0.26855 1.58154 2.15099 H 1.1779 2.10045 1.19125 H -0.31277 3.13272 1.21597 C 0.01275 2.07073 -1.26667 H 1.08253 2.08176 -1.28537 H -0.35389 1.56193 -2.13362 H -0.35426 3.0758 -1.26111 P -0.47101 1.34058 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,17) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,17) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,17) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,17) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,17) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,17) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,17) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,17) 110.3667 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,17,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,17,13) 108.3085 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.3146 estimate D2E/DX2 ! ! A30 A(6,17,13) 108.3057 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,17,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 60.0009 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9874 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -59.9975 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 59.9958 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0126 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0025 estimate D2E/DX2 ! ! D33 D(15,13,17,6) 179.9958 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9874 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -179.9975 estimate D2E/DX2 ! ! D36 D(16,13,17,6) -60.0042 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 -1.985082 1.340580 0.000000 2 1 0 -2.373632 2.387235 0.000000 3 1 0 -2.373648 0.816379 -0.905912 4 1 0 -2.376978 0.818218 0.905788 5 6 0 0.062132 -0.076047 -0.034548 6 6 0 0.061758 2.080979 1.208422 7 1 0 1.178273 -0.070719 -0.060536 8 1 0 -0.267535 -0.640960 0.870507 9 1 0 -0.312567 -0.610390 -0.940387 10 1 0 -0.268548 1.581543 2.150986 11 1 0 1.177904 2.100450 1.191249 12 1 0 -0.312765 3.132717 1.215971 13 6 0 0.012752 2.070728 -1.266670 14 1 0 1.082532 2.081763 -1.285369 15 1 0 -0.353894 1.561931 -2.133616 16 1 0 -0.354258 3.075802 -1.261113 17 15 0 -0.471014 1.340580 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.475664 2.720195 2.720009 3.463982 2.475724 14 H 3.407607 3.700075 3.700050 4.285549 2.694794 15 H 2.694827 3.051686 2.478410 3.726118 2.694835 16 H 2.694622 2.478387 3.051081 3.726063 3.407638 17 P 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.475598 2.720109 3.464007 2.720421 3.463929 14 H 2.694620 2.478419 3.726085 3.051721 3.726147 15 H 3.407550 3.051351 3.726251 2.478807 4.285497 16 H 2.694689 3.700085 4.285516 3.700353 3.725933 17 P 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.720262 2.719796 0.000000 14 H 2.478524 3.050911 1.070000 0.000000 15 H 3.700154 3.699837 1.070000 1.747303 0.000000 16 H 3.051707 2.478086 1.070000 1.747303 1.747303 17 P 2.171499 2.171493 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 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 1.272979 -0.666583 -0.496406 2 1 0 2.166165 -0.109924 -0.123837 3 1 0 1.325822 -1.716810 -0.121336 4 1 0 1.309901 -0.687627 -1.612242 5 6 0 -1.214674 -0.769946 -0.492892 6 6 0 -0.060410 1.435820 -0.495639 7 1 0 -2.149954 -0.289675 -0.117304 8 1 0 -1.253096 -0.793597 -1.608641 9 1 0 -1.178980 -1.821079 -0.118309 10 1 0 -0.063264 1.478724 -1.611487 11 1 0 -0.988136 1.930935 -0.120614 12 1 0 0.823651 2.006477 -0.122458 13 6 0 0.002180 0.000825 1.520659 14 1 0 -0.891110 0.468796 1.878340 15 1 0 0.044506 -1.006904 1.877858 16 1 0 0.854690 0.541212 1.875777 17 15 0 -0.000043 -0.000082 -0.019339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353074 4.5347447 4.4906763 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 301.0366090489 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.590926491 A.U. after 12 cycles Convg = 0.2629D-08 -V/T = 2.0001 ********************************************************************** 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 -- -77.26141 -10.35866 -10.35866 -10.35865 -10.34429 Alpha occ. eigenvalues -- -6.76366 -4.92276 -4.92276 -4.92244 -1.09891 Alpha occ. eigenvalues -- -0.92820 -0.92749 -0.92747 -0.72426 -0.67995 Alpha occ. eigenvalues -- -0.67993 -0.67857 -0.63097 -0.63096 -0.57680 Alpha occ. eigenvalues -- -0.57678 -0.57488 -0.55977 -0.55974 -0.54938 Alpha virt. eigenvalues -- -0.12287 -0.09226 -0.09021 -0.09020 -0.06260 Alpha virt. eigenvalues -- -0.06259 -0.03604 -0.03603 -0.02947 0.02278 Alpha virt. eigenvalues -- 0.03210 0.03212 0.04776 0.05642 0.05648 Alpha virt. eigenvalues -- 0.15167 0.21412 0.21468 0.21468 0.29147 Alpha virt. eigenvalues -- 0.29149 0.34964 0.42276 0.42277 0.42832 Alpha virt. eigenvalues -- 0.50302 0.51594 0.51600 0.52581 0.52583 Alpha virt. eigenvalues -- 0.57634 0.62609 0.63391 0.63393 0.66494 Alpha virt. eigenvalues -- 0.66708 0.66839 0.66842 0.68243 0.68244 Alpha virt. eigenvalues -- 0.69485 0.75829 0.75831 0.78741 0.78742 Alpha virt. eigenvalues -- 0.79162 1.09264 1.09974 1.09980 1.16582 Alpha virt. eigenvalues -- 1.23406 1.23417 1.25121 1.26887 1.27546 Alpha virt. eigenvalues -- 1.27549 1.41996 1.41996 1.65549 1.67531 Alpha virt. eigenvalues -- 1.67545 1.81543 1.81612 1.81616 1.83008 Alpha virt. eigenvalues -- 1.83677 1.84518 1.84522 1.89158 1.89404 Alpha virt. eigenvalues -- 1.89408 1.93578 1.93580 2.00468 2.15301 Alpha virt. eigenvalues -- 2.15502 2.15504 2.15694 2.18042 2.18043 Alpha virt. eigenvalues -- 2.31217 2.31219 2.32525 2.35163 2.35165 Alpha virt. eigenvalues -- 2.46149 2.46155 2.47214 2.51871 2.60386 Alpha virt. eigenvalues -- 2.60388 2.60791 2.64291 2.64294 2.68757 Alpha virt. eigenvalues -- 2.74154 2.74157 2.88468 2.96418 2.96421 Alpha virt. eigenvalues -- 3.07377 3.16472 3.17134 3.17135 3.18765 Alpha virt. eigenvalues -- 3.22069 3.22069 3.32984 3.32986 3.44960 Alpha virt. eigenvalues -- 4.37719 4.38417 4.38422 4.41724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157032 0.372518 0.372515 0.372134 -0.079420 -0.079443 2 H 0.372518 0.478582 -0.010071 -0.010192 0.005036 -0.007923 3 H 0.372515 -0.010071 0.478566 -0.010187 -0.007918 0.005038 4 H 0.372134 -0.010192 -0.010187 0.481463 -0.007207 -0.007211 5 C -0.079420 0.005036 -0.007918 -0.007207 5.156947 -0.079456 6 C -0.079443 -0.007923 0.005038 -0.007211 -0.079456 5.157115 7 H 0.005036 -0.000127 0.000104 0.000083 0.372516 -0.007927 8 H -0.007210 0.000083 -0.000340 0.001008 0.372118 -0.007212 9 H -0.007916 0.000105 0.000666 -0.000341 0.372513 0.005040 10 H -0.007212 -0.000342 0.000083 0.001010 -0.007213 0.372121 11 H 0.005039 0.000105 -0.000128 0.000083 -0.007924 0.372525 12 H -0.007925 0.000665 0.000105 -0.000341 0.005039 0.372503 13 C -0.082979 -0.008382 -0.008380 0.005341 -0.082988 -0.082978 14 H 0.005509 0.000143 0.000144 -0.000142 -0.007785 -0.007785 15 H -0.007785 -0.000378 0.000819 0.000105 -0.007778 0.005510 16 H -0.007781 0.000817 -0.000379 0.000105 0.005508 -0.007787 17 P 0.426384 -0.021363 -0.021361 -0.023812 0.426482 0.426465 7 8 9 10 11 12 1 C 0.005036 -0.007210 -0.007916 -0.007212 0.005039 -0.007925 2 H -0.000127 0.000083 0.000105 -0.000342 0.000105 0.000665 3 H 0.000104 -0.000340 0.000666 0.000083 -0.000128 0.000105 4 H 0.000083 0.001008 -0.000341 0.001010 0.000083 -0.000341 5 C 0.372516 0.372118 0.372513 -0.007213 -0.007924 0.005039 6 C -0.007927 -0.007212 0.005040 0.372121 0.372525 0.372503 7 H 0.478556 -0.010189 -0.010077 -0.000341 0.000666 0.000105 8 H -0.010189 0.481448 -0.010188 0.001007 -0.000342 0.000083 9 H -0.010077 -0.010188 0.478567 0.000083 0.000105 -0.000127 10 H -0.000341 0.001007 0.000083 0.481443 -0.010184 -0.010187 11 H 0.000666 -0.000342 0.000105 -0.010184 0.478581 -0.010071 12 H 0.000105 0.000083 -0.000127 -0.010187 -0.010071 0.478567 13 C -0.008381 0.005340 -0.008376 0.005341 -0.008378 -0.008387 14 H 0.000817 0.000105 -0.000378 0.000105 0.000818 -0.000380 15 H -0.000379 0.000105 0.000818 -0.000142 0.000143 0.000144 16 H 0.000143 -0.000142 0.000143 0.000105 -0.000378 0.000817 17 P -0.021348 -0.023796 -0.021366 -0.023792 -0.021383 -0.021349 13 14 15 16 17 1 C -0.082979 0.005509 -0.007785 -0.007781 0.426384 2 H -0.008382 0.000143 -0.000378 0.000817 -0.021363 3 H -0.008380 0.000144 0.000819 -0.000379 -0.021361 4 H 0.005341 -0.000142 0.000105 0.000105 -0.023812 5 C -0.082988 -0.007785 -0.007778 0.005508 0.426482 6 C -0.082978 -0.007785 0.005510 -0.007787 0.426465 7 H -0.008381 0.000817 -0.000379 0.000143 -0.021348 8 H 0.005340 0.000105 0.000105 -0.000142 -0.023796 9 H -0.008376 -0.000378 0.000818 0.000143 -0.021366 10 H 0.005341 0.000105 -0.000142 0.000105 -0.023792 11 H -0.008378 0.000818 0.000143 -0.000378 -0.021383 12 H -0.008387 -0.000380 0.000144 0.000817 -0.021349 13 C 5.138337 0.380568 0.380560 0.380584 0.425892 14 H 0.380568 0.479053 -0.010565 -0.010560 -0.023469 15 H 0.380560 -0.010565 0.479064 -0.010563 -0.023477 16 H 0.380584 -0.010560 -0.010563 0.479048 -0.023490 17 P 0.425892 -0.023469 -0.023477 -0.023490 13.236626 Mulliken atomic charges: 1 1 C -0.428497 2 H 0.200725 3 H 0.200725 4 H 0.198101 5 C -0.428470 6 C -0.428594 7 H 0.200742 8 H 0.198122 9 H 0.200731 10 H 0.198113 11 H 0.200722 12 H 0.200739 13 C -0.422733 14 H 0.193805 15 H 0.193801 16 H 0.193811 17 P 0.328157 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171054 5 C 0.171125 6 C 0.170981 13 C 0.158683 17 P 0.328157 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 470.2531 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0005 Z= -0.1761 Tot= 0.1761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6713 YY= -31.6737 ZZ= -32.2205 XY= 0.0005 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1838 YY= 0.1815 ZZ= -0.3653 XY= 0.0005 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1265 YYY= -1.0121 ZZZ= -2.3650 XYY= 0.1278 XXY= 1.0100 XXZ= 0.7308 XZZ= -0.0046 YZZ= -0.0022 YYZ= 0.7324 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.9142 YYYY= -186.8921 ZZZZ= -182.7781 XXXY= 0.0153 XXXZ= -0.4312 YYYX= -0.0018 YYYZ= -3.3454 ZZZX= 0.0115 ZZZY= 0.0054 XXYY= -62.2921 XXZZ= -64.5249 YYZZ= -64.5145 XXYZ= 3.3420 YYXZ= 0.4162 ZZXY= -0.0090 N-N= 3.010366090489D+02 E-N=-1.772056237044D+03 KE= 5.005596367932D+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 -0.267660675 -0.002152188 0.003672619 2 1 -0.002810258 -0.015218009 0.000027222 3 1 -0.002849789 0.007622851 0.013166239 4 1 -0.003291074 0.007342597 -0.012760867 5 6 0.092404487 -0.251317615 -0.002341702 6 6 0.092244943 0.128163195 0.216260727 7 1 -0.013273102 -0.008051526 0.000163716 8 1 0.007742014 -0.000323777 -0.013010578 9 1 0.008405442 -0.000193659 0.012986924 10 1 0.007762052 0.011367131 -0.006180311 11 1 -0.013270827 0.003858810 0.007057417 12 1 0.008473900 -0.011138218 0.006714090 13 6 0.062645036 0.094438700 -0.163962898 14 1 0.016676607 0.005059565 -0.008693533 15 1 -0.001424658 -0.001531491 -0.019352527 16 1 -0.001374213 0.017539795 -0.008419905 17 15 0.009600114 0.014533839 -0.025326634 ------------------------------------------------------------------- Cartesian Forces: Max 0.267660675 RMS 0.071263762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.276842870 RMS 0.059817381 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 --- 0.04604 0.04947 0.04947 0.04947 0.08263 Eigenvalues --- 0.08568 0.08568 0.08663 0.08663 0.08663 Eigenvalues --- 0.08665 0.08667 0.08671 0.08672 0.08672 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16357 0.16358 0.31903 Eigenvalues --- 0.31905 0.31906 0.31926 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31927 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.72200 0.72208 0.72213 RFO step: Lambda=-2.96376256D-01 EMin= 4.60355379D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.07102882 RMS(Int)= 0.00009198 Iteration 2 RMS(Cart)= 0.00011009 RMS(Int)= 0.00002945 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01329 0.00000 -0.01177 -0.01177 2.09801 R2 2.10977 -0.01327 0.00000 -0.01175 -0.01175 2.09802 R3 2.11015 -0.01263 0.00000 -0.01119 -0.01119 2.09897 R4 2.86117 0.27661 0.00000 0.14805 0.14805 3.00923 R5 2.10980 -0.01331 0.00000 -0.01178 -0.01178 2.09801 R6 2.11018 -0.01267 0.00000 -0.01122 -0.01122 2.09896 R7 2.10979 -0.01327 0.00000 -0.01175 -0.01175 2.09804 R8 2.86109 0.27677 0.00000 0.14812 0.14812 3.00921 R9 2.11021 -0.01260 0.00000 -0.01116 -0.01116 2.09905 R10 2.10978 -0.01331 0.00000 -0.01178 -0.01178 2.09800 R11 2.10980 -0.01329 0.00000 -0.01176 -0.01176 2.09804 R12 2.86112 0.27684 0.00000 0.14817 0.14817 3.00929 R13 2.02201 0.01688 0.00000 0.01376 0.01376 2.03576 R14 2.02201 0.01690 0.00000 0.01377 0.01377 2.03578 R15 2.02201 0.01690 0.00000 0.01378 0.01378 2.03579 R16 2.91018 0.24366 0.00000 0.14061 0.14061 3.05078 A1 1.89552 -0.00835 0.00000 -0.00999 -0.01003 1.88549 A2 1.89274 -0.00854 0.00000 -0.01020 -0.01024 1.88250 A3 1.92626 0.00799 0.00000 0.00954 0.00950 1.93575 A4 1.89274 -0.00856 0.00000 -0.01022 -0.01027 1.88248 A5 1.92627 0.00805 0.00000 0.00961 0.00956 1.93584 A6 1.92939 0.00856 0.00000 0.01024 0.01019 1.93958 A7 1.89275 -0.00858 0.00000 -0.01023 -0.01028 1.88247 A8 1.89538 -0.00838 0.00000 -0.01003 -0.01007 1.88531 A9 1.92634 0.00807 0.00000 0.00964 0.00959 1.93593 A10 1.89272 -0.00860 0.00000 -0.01027 -0.01032 1.88240 A11 1.92932 0.00863 0.00000 0.01031 0.01026 1.93959 A12 1.92639 0.00801 0.00000 0.00956 0.00952 1.93591 A13 1.89283 -0.00860 0.00000 -0.01027 -0.01031 1.88252 A14 1.89272 -0.00862 0.00000 -0.01028 -0.01033 1.88239 A15 1.92932 0.00863 0.00000 0.01032 0.01027 1.93959 A16 1.89551 -0.00841 0.00000 -0.01006 -0.01010 1.88541 A17 1.92628 0.00804 0.00000 0.00960 0.00955 1.93583 A18 1.92626 0.00810 0.00000 0.00967 0.00962 1.93589 A19 1.91063 -0.00978 0.00000 -0.01168 -0.01175 1.89889 A20 1.91063 -0.00984 0.00000 -0.01176 -0.01183 1.89881 A21 1.91063 0.00984 0.00000 0.01176 0.01168 1.92232 A22 1.91063 -0.00981 0.00000 -0.01172 -0.01179 1.89884 A23 1.91063 0.00974 0.00000 0.01164 0.01156 1.92220 A24 1.91063 0.00985 0.00000 0.01177 0.01169 1.92233 A25 1.93065 -0.00110 0.00000 -0.00158 -0.00158 1.92907 A26 1.93038 -0.00110 0.00000 -0.00157 -0.00158 1.92881 A27 1.89034 0.00112 0.00000 0.00161 0.00161 1.89195 A28 1.93036 -0.00102 0.00000 -0.00148 -0.00148 1.92887 A29 1.89045 0.00109 0.00000 0.00158 0.00158 1.89203 A30 1.89029 0.00115 0.00000 0.00165 0.00165 1.89195 D1 -3.11721 -0.00137 0.00000 -0.00197 -0.00197 -3.11918 D2 1.02109 0.00145 0.00000 0.00209 0.00209 1.02318 D3 -1.04789 0.00001 0.00000 0.00001 0.00001 -1.04787 D4 -1.02184 -0.00145 0.00000 -0.00209 -0.00209 -1.02393 D5 3.11646 0.00137 0.00000 0.00197 0.00197 3.11842 D6 1.04748 -0.00007 0.00000 -0.00011 -0.00011 1.04737 D7 1.07207 -0.00140 0.00000 -0.00202 -0.00202 1.07005 D8 -1.07281 0.00142 0.00000 0.00204 0.00203 -1.07078 D9 3.14140 -0.00003 0.00000 -0.00004 -0.00004 3.14136 D10 3.11664 0.00136 0.00000 0.00195 0.00195 3.11859 D11 -1.02164 -0.00150 0.00000 -0.00216 -0.00216 -1.02380 D12 1.04738 -0.00004 0.00000 -0.00005 -0.00005 1.04733 D13 -1.07261 0.00144 0.00000 0.00207 0.00206 -1.07055 D14 1.07229 -0.00142 0.00000 -0.00205 -0.00205 1.07024 D15 3.14132 0.00004 0.00000 0.00006 0.00006 3.14138 D16 1.02132 0.00145 0.00000 0.00208 0.00208 1.02340 D17 -3.11697 -0.00141 0.00000 -0.00203 -0.00203 -3.11900 D18 -1.04794 0.00006 0.00000 0.00008 0.00008 -1.04786 D19 1.07204 -0.00143 0.00000 -0.00206 -0.00206 1.06999 D20 -1.07301 0.00143 0.00000 0.00206 0.00205 -1.07096 D21 3.14105 0.00000 0.00000 -0.00001 -0.00001 3.14104 D22 -3.11716 -0.00139 0.00000 -0.00201 -0.00200 -3.11916 D23 1.02097 0.00147 0.00000 0.00211 0.00211 1.02308 D24 -1.04815 0.00003 0.00000 0.00004 0.00004 -1.04810 D25 -1.02180 -0.00149 0.00000 -0.00214 -0.00214 -1.02393 D26 3.11633 0.00137 0.00000 0.00198 0.00198 3.11831 D27 1.04721 -0.00006 0.00000 -0.00009 -0.00009 1.04712 D28 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D29 -1.04715 -0.00004 0.00000 -0.00006 -0.00006 -1.04721 D30 1.04712 0.00002 0.00000 0.00002 0.00002 1.04715 D31 -1.04742 0.00002 0.00000 0.00003 0.00003 -1.04739 D32 1.04724 -0.00002 0.00000 -0.00003 -0.00003 1.04721 D33 3.14152 0.00003 0.00000 0.00004 0.00004 3.14156 D34 1.04698 0.00000 0.00000 0.00000 0.00000 1.04698 D35 -3.14155 -0.00004 0.00000 -0.00006 -0.00006 3.14157 D36 -1.04727 0.00001 0.00000 0.00002 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.276843 0.000450 NO RMS Force 0.059817 0.000300 NO Maximum Displacement 0.163838 0.001800 NO RMS Displacement 0.070976 0.001200 NO Predicted change in Energy=-1.308683D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063188 1.339620 0.001635 2 1 0 -2.460288 2.376395 0.002140 3 1 0 -2.460348 0.819953 -0.895479 4 1 0 -2.461904 0.821704 0.899689 5 6 0 0.088794 -0.149534 -0.034715 6 6 0 0.088370 2.117991 1.271980 7 1 0 1.198703 -0.155801 -0.060278 8 1 0 -0.234464 -0.719227 0.862315 9 1 0 -0.278483 -0.690401 -0.932041 10 1 0 -0.235524 1.627846 2.214669 11 1 0 1.198282 2.142870 1.265055 12 1 0 -0.278657 3.165655 1.289543 13 6 0 0.036356 2.106318 -1.328476 14 1 0 1.113085 2.123724 -1.358202 15 1 0 -0.327115 1.602429 -2.208553 16 1 0 -0.327422 3.120316 -1.333929 17 15 0 -0.470775 1.340927 -0.000583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110221 0.000000 3 H 1.110227 1.796729 0.000000 4 H 1.110726 1.795177 1.795169 0.000000 5 C 2.617237 3.588802 2.859885 2.884870 0.000000 6 C 2.617029 2.859183 3.588697 2.884937 2.617083 7 H 3.588879 4.450183 3.877926 3.908593 1.110221 8 H 2.885108 3.908589 3.226991 2.708754 1.110724 9 H 2.859704 3.877913 2.653873 3.226302 1.110236 10 H 2.884605 3.225707 3.908395 2.708469 2.885133 11 H 3.588680 3.877450 4.450122 3.908444 2.859280 12 H 2.859661 2.653272 3.877682 3.226865 3.588754 13 C 2.600982 2.841956 2.841787 3.585562 2.601045 14 H 3.542977 3.831889 3.831887 4.424238 2.822852 15 H 2.822756 3.168062 2.624332 3.850717 2.822751 16 H 2.822674 2.624426 3.167535 3.850802 3.543037 17 P 1.592415 2.242847 2.242912 2.246036 1.592406 6 7 8 9 10 6 C 0.000000 7 H 2.859700 0.000000 8 H 2.884762 1.795158 0.000000 9 H 3.588782 1.796621 1.795127 0.000000 10 H 1.110771 3.227041 2.708803 3.908696 0.000000 11 H 1.110212 2.653375 3.225920 3.877563 1.795220 12 H 1.110232 3.877716 3.908552 4.450236 1.795153 13 C 2.601002 2.841929 3.585611 2.842168 3.585628 14 H 2.822753 2.624533 3.850838 3.168181 3.850981 15 H 3.542957 3.167740 3.850831 2.624674 4.424244 16 H 2.822818 3.831995 4.424275 3.832163 3.850773 17 P 1.592447 2.242970 2.246034 2.242963 2.246109 11 12 13 14 15 11 H 0.000000 12 H 1.796673 0.000000 13 C 2.842149 2.841733 0.000000 14 H 2.624710 3.167510 1.077280 0.000000 15 H 3.832084 3.831801 1.077289 1.751862 0.000000 16 H 3.168263 2.624316 1.077291 1.751813 1.751842 17 P 2.242923 2.242981 1.614405 2.228119 2.228038 16 17 16 H 0.000000 17 P 2.228135 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 1.095384 -1.039795 -0.523112 2 1 0 2.105529 -0.760074 -0.157114 3 1 0 0.868593 -2.063232 -0.157400 4 1 0 1.132778 -1.075061 -1.632648 5 6 0 -1.449325 -0.427928 -0.520694 6 6 0 0.352928 1.469705 -0.519606 7 1 0 -2.221444 0.279833 -0.152598 8 1 0 -1.500810 -0.441373 -1.630143 9 1 0 -1.711779 -1.442978 -0.155436 10 1 0 0.365069 1.522325 -1.629064 11 1 0 -0.394342 2.203916 -0.152059 12 1 0 1.352600 1.784122 -0.152981 13 6 0 0.001092 -0.001948 1.595970 14 1 0 -0.731975 0.694149 1.968250 15 1 0 -0.235189 -0.985797 1.965786 16 1 0 0.971248 0.284423 1.966572 17 15 0 -0.000050 -0.000030 -0.018434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1519251 4.1515603 4.1091921 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4437594594 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.717547984 A.U. after 12 cycles Convg = 0.3658D-08 -V/T = 2.0024 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 -0.161427570 -0.001980288 0.003407905 2 1 -0.000459276 -0.010437919 -0.000027065 3 1 -0.000421617 0.005221445 0.009007997 4 1 -0.000812317 0.005146223 -0.008879746 5 6 0.055106105 -0.151977267 -0.000237811 6 6 0.054995534 0.076323665 0.131285568 7 1 -0.009605712 -0.003990815 0.000152398 8 1 0.004921582 0.001227773 -0.008994943 9 1 0.005235763 0.001448572 0.008912731 10 1 0.004921301 0.007204454 -0.005584310 11 1 -0.009567113 0.001921724 0.003577883 12 1 0.005268465 -0.008367605 0.003299092 13 6 0.036510699 0.055063281 -0.095493913 14 1 0.011610146 0.003009804 -0.005232829 15 1 -0.001387746 -0.001714951 -0.012906261 16 1 -0.001410277 0.011990823 -0.005004332 17 15 0.006522034 0.009911081 -0.017282366 ------------------------------------------------------------------- Cartesian Forces: Max 0.161427570 RMS 0.042863781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.163127521 RMS 0.035334054 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= -1.27D-01 DEPred=-1.31D-01 R= 9.68D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0037D-01 Trust test= 9.68D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10130235 RMS(Int)= 0.02049824 Iteration 2 RMS(Cart)= 0.04073023 RMS(Int)= 0.00016681 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00016675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09801 -0.00958 -0.02354 0.00000 -0.02354 2.07448 R2 2.09802 -0.00957 -0.02350 0.00000 -0.02350 2.07453 R3 2.09897 -0.00929 -0.02237 0.00000 -0.02237 2.07660 R4 3.00923 0.16313 0.29611 0.00000 0.29611 3.30534 R5 2.09801 -0.00959 -0.02357 0.00000 -0.02357 2.07445 R6 2.09896 -0.00933 -0.02244 0.00000 -0.02244 2.07653 R7 2.09804 -0.00964 -0.02350 0.00000 -0.02350 2.07454 R8 3.00921 0.16304 0.29624 0.00000 0.29624 3.30545 R9 2.09905 -0.00935 -0.02232 0.00000 -0.02232 2.07674 R10 2.09800 -0.00954 -0.02357 0.00000 -0.02357 2.07443 R11 2.09804 -0.00959 -0.02353 0.00000 -0.02353 2.07451 R12 3.00929 0.16309 0.29633 0.00000 0.29633 3.30562 R13 2.03576 0.01180 0.02751 0.00000 0.02751 2.06328 R14 2.03578 0.01181 0.02755 0.00000 0.02755 2.06333 R15 2.03579 0.01179 0.02756 0.00000 0.02756 2.06334 R16 3.05078 0.14422 0.28121 0.00000 0.28121 3.33199 A1 1.88549 -0.00433 -0.02007 0.00000 -0.02031 1.86518 A2 1.88250 -0.00452 -0.02049 0.00000 -0.02075 1.86175 A3 1.93575 0.00405 0.01899 0.00000 0.01872 1.95447 A4 1.88248 -0.00448 -0.02053 0.00000 -0.02080 1.86168 A5 1.93584 0.00399 0.01912 0.00000 0.01885 1.95468 A6 1.93958 0.00460 0.02037 0.00000 0.02008 1.95966 A7 1.88247 -0.00446 -0.02057 0.00000 -0.02083 1.86164 A8 1.88531 -0.00421 -0.02014 0.00000 -0.02038 1.86493 A9 1.93593 0.00393 0.01918 0.00000 0.01890 1.95483 A10 1.88240 -0.00440 -0.02064 0.00000 -0.02091 1.86150 A11 1.93959 0.00463 0.02052 0.00000 0.02023 1.95982 A12 1.93591 0.00384 0.01903 0.00000 0.01875 1.95466 A13 1.88252 -0.00450 -0.02063 0.00000 -0.02089 1.86163 A14 1.88239 -0.00447 -0.02066 0.00000 -0.02093 1.86146 A15 1.93959 0.00461 0.02054 0.00000 0.02024 1.95984 A16 1.88541 -0.00430 -0.02021 0.00000 -0.02045 1.86496 A17 1.93583 0.00399 0.01910 0.00000 0.01882 1.95464 A18 1.93589 0.00398 0.01925 0.00000 0.01897 1.95485 A19 1.89889 -0.00576 -0.02349 0.00000 -0.02388 1.87501 A20 1.89881 -0.00575 -0.02365 0.00000 -0.02405 1.87476 A21 1.92232 0.00562 0.02337 0.00000 0.02295 1.94527 A22 1.89884 -0.00575 -0.02359 0.00000 -0.02397 1.87487 A23 1.92220 0.00561 0.02313 0.00000 0.02271 1.94491 A24 1.92233 0.00561 0.02339 0.00000 0.02297 1.94530 A25 1.92907 -0.00088 -0.00316 0.00000 -0.00319 1.92589 A26 1.92881 -0.00087 -0.00316 0.00000 -0.00318 1.92562 A27 1.89195 0.00094 0.00322 0.00000 0.00323 1.89518 A28 1.92887 -0.00089 -0.00297 0.00000 -0.00299 1.92588 A29 1.89203 0.00089 0.00316 0.00000 0.00317 1.89520 A30 1.89195 0.00092 0.00331 0.00000 0.00332 1.89526 D1 -3.11918 -0.00109 -0.00394 0.00000 -0.00393 -3.12311 D2 1.02318 0.00124 0.00417 0.00000 0.00417 1.02735 D3 -1.04787 0.00006 0.00003 0.00000 0.00003 -1.04784 D4 -1.02393 -0.00121 -0.00418 0.00000 -0.00418 -1.02811 D5 3.11842 0.00111 0.00393 0.00000 0.00392 3.12235 D6 1.04737 -0.00006 -0.00021 0.00000 -0.00022 1.04715 D7 1.07005 -0.00115 -0.00404 0.00000 -0.00404 1.06601 D8 -1.07078 0.00117 0.00407 0.00000 0.00406 -1.06671 D9 3.14136 0.00000 -0.00008 0.00000 -0.00008 3.14128 D10 3.11859 0.00109 0.00390 0.00000 0.00389 3.12248 D11 -1.02380 -0.00122 -0.00432 0.00000 -0.00433 -1.02813 D12 1.04733 -0.00008 -0.00011 0.00000 -0.00011 1.04722 D13 -1.07055 0.00116 0.00413 0.00000 0.00413 -1.06642 D14 1.07024 -0.00116 -0.00409 0.00000 -0.00409 1.06616 D15 3.14138 -0.00002 0.00013 0.00000 0.00013 3.14151 D16 1.02340 0.00124 0.00417 0.00000 0.00417 1.02757 D17 -3.11900 -0.00107 -0.00405 0.00000 -0.00404 -3.12304 D18 -1.04786 0.00007 0.00016 0.00000 0.00017 -1.04769 D19 1.06999 -0.00117 -0.00411 0.00000 -0.00411 1.06588 D20 -1.07096 0.00115 0.00411 0.00000 0.00411 -1.06685 D21 3.14104 0.00003 -0.00002 0.00000 -0.00002 3.14102 D22 -3.11916 -0.00111 -0.00401 0.00000 -0.00400 -3.12316 D23 1.02308 0.00121 0.00422 0.00000 0.00422 1.02730 D24 -1.04810 0.00008 0.00009 0.00000 0.00009 -1.04801 D25 -1.02393 -0.00125 -0.00427 0.00000 -0.00427 -1.02821 D26 3.11831 0.00107 0.00395 0.00000 0.00394 3.12225 D27 1.04712 -0.00005 -0.00018 0.00000 -0.00018 1.04694 D28 3.14138 0.00001 0.00001 0.00000 0.00001 3.14139 D29 -1.04721 0.00001 -0.00011 0.00000 -0.00011 -1.04732 D30 1.04715 -0.00002 0.00004 0.00000 0.00004 1.04719 D31 -1.04739 0.00000 0.00005 0.00000 0.00006 -1.04733 D32 1.04721 0.00000 -0.00007 0.00000 -0.00007 1.04714 D33 3.14156 -0.00002 0.00009 0.00000 0.00009 -3.14153 D34 1.04698 0.00000 0.00000 0.00000 0.00000 1.04697 D35 3.14157 0.00000 -0.00012 0.00000 -0.00013 3.14145 D36 -1.04726 -0.00002 0.00003 0.00000 0.00003 -1.04722 Item Value Threshold Converged? Maximum Force 0.163128 0.000450 NO RMS Force 0.035334 0.000300 NO Maximum Displacement 0.325924 0.001800 NO RMS Displacement 0.141591 0.001200 NO Predicted change in Energy=-5.868949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219236 1.337523 0.005218 2 1 0 -2.632671 2.354460 0.006800 3 1 0 -2.632820 0.826906 -0.874196 4 1 0 -2.630917 0.828496 0.887807 5 6 0 0.141906 -0.296430 -0.034746 6 6 0 0.141376 2.191715 1.399197 7 1 0 1.239002 -0.325196 -0.059375 8 1 0 -0.168778 -0.875043 0.846252 9 1 0 -0.210812 -0.849638 -0.914928 10 1 0 -0.169937 1.719817 2.341593 11 1 0 1.238471 2.226988 1.412209 12 1 0 -0.210946 3.230765 1.436231 13 6 0 0.083710 2.177704 -1.452453 14 1 0 1.173902 2.207867 -1.504274 15 1 0 -0.273246 1.683865 -2.358478 16 1 0 -0.273433 3.209149 -1.479974 17 15 0 -0.470147 1.341837 -0.002109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097767 0.000000 3 H 1.097793 1.763399 0.000000 4 H 1.098887 1.762027 1.762005 0.000000 5 C 2.871653 3.837606 3.108965 3.131312 0.000000 6 C 2.871465 3.108149 3.837601 3.131373 2.871770 7 H 3.837736 4.709011 4.120955 4.147823 1.097749 8 H 3.131639 4.147908 3.453704 2.994312 1.098851 9 H 3.108715 4.120828 2.945942 3.452955 1.097802 10 H 3.131202 3.452403 4.147816 2.994055 3.132010 11 H 3.837514 4.120336 4.709010 4.147643 3.108661 12 H 3.108921 2.945494 4.120932 3.453683 3.837888 13 C 2.852065 3.088591 3.088458 3.829671 2.852125 14 H 3.814375 4.098150 4.098193 4.701209 3.081564 15 H 3.081216 3.407510 2.916343 4.102272 3.081177 16 H 3.081384 2.916675 3.407162 4.102636 3.814482 17 P 1.749110 2.387885 2.388062 2.392571 1.749170 6 7 8 9 10 6 C 0.000000 7 H 3.109189 0.000000 8 H 3.131605 1.761913 0.000000 9 H 3.837843 1.763228 1.761865 0.000000 10 H 1.098961 3.454249 2.994887 4.148337 0.000000 11 H 1.097739 2.946048 3.453007 4.120876 1.761986 12 H 1.097782 4.121170 4.148194 4.709314 1.761910 13 C 2.852267 3.088668 3.829760 3.088766 3.829985 14 H 3.081641 2.916913 4.102694 3.407800 4.103022 15 H 3.814439 3.407212 4.102343 2.916569 4.701344 16 H 3.081698 4.098433 4.701372 4.098408 4.102828 17 P 1.749260 2.388193 2.392718 2.388107 2.392893 11 12 13 14 15 11 H 0.000000 12 H 1.763223 0.000000 13 C 3.089044 3.088730 0.000000 14 H 2.917260 3.407446 1.091840 0.000000 15 H 4.098580 4.098365 1.091868 1.760250 0.000000 16 H 3.408110 2.916954 1.091873 1.760095 1.760187 17 P 2.388130 2.388316 1.763215 2.389436 2.389190 16 17 16 H 0.000000 17 P 2.389484 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 0.392987 -1.609542 -0.576765 2 1 0 1.379075 -1.938279 -0.223701 3 1 0 -0.334404 -2.354847 -0.229532 4 1 0 0.412728 -1.675553 -1.673490 5 6 0 -1.589163 0.468311 -0.577410 6 6 0 1.201551 1.145716 -0.567284 7 1 0 -1.871760 1.468605 -0.224415 8 1 0 -1.653890 0.491240 -1.674114 9 1 0 -2.367952 -0.223355 -0.230633 10 1 0 1.256608 1.197100 -1.663662 11 1 0 0.991087 2.163739 -0.214628 12 1 0 2.208300 0.888064 -0.213453 13 6 0 -0.005369 -0.004558 1.746942 14 1 0 -0.246217 0.981914 2.148162 15 1 0 -0.742052 -0.707047 2.141889 16 1 0 0.968456 -0.291862 2.148576 17 15 0 -0.000001 0.000048 -0.016260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5142197 3.5137600 3.4771515 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1223910251 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.819365910 A.U. after 12 cycles Convg = 0.4181D-08 -V/T = 2.0053 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 -0.039693122 -0.001512411 0.002657675 2 1 0.003749969 -0.000675548 -0.000153558 3 1 0.003684527 0.000454606 0.000513547 4 1 0.003627163 0.000590093 -0.001049047 5 6 0.012587674 -0.037741564 0.001730398 6 6 0.012537939 0.017316560 0.033451948 7 1 -0.001949893 0.003309451 -0.000045694 8 1 -0.000778850 0.003640585 -0.000961438 9 1 -0.000896218 0.003656367 0.000595150 10 1 -0.000715268 -0.000954939 -0.003694333 11 1 -0.001890551 -0.001579433 -0.002826605 12 1 -0.000888628 -0.002308137 -0.002846734 13 6 0.008435504 0.012784561 -0.022179106 14 1 0.001784856 -0.000934923 0.001610065 15 1 -0.001401059 -0.002039198 -0.000328265 16 1 -0.001451561 0.001291147 0.001660667 17 15 0.003257518 0.004702784 -0.008134670 ------------------------------------------------------------------- Cartesian Forces: Max 0.039693122 RMS 0.010592544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028642097 RMS 0.006296426 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 --- 0.04604 0.04947 0.04947 0.04947 0.08302 Eigenvalues --- 0.08304 0.08342 0.08443 0.08444 0.08445 Eigenvalues --- 0.08460 0.08460 0.08461 0.08622 0.08623 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16335 0.16361 0.16363 0.31904 Eigenvalues --- 0.31906 0.31909 0.31926 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32031 0.37230 0.37230 Eigenvalues --- 0.37300 0.44630 0.66465 0.72203 0.72211 RFO step: Lambda=-2.62068156D-03 EMin= 4.60355379D-02 Quartic linear search produced a step of 0.33668. Iteration 1 RMS(Cart)= 0.03753048 RMS(Int)= 0.00030234 Iteration 2 RMS(Cart)= 0.00028086 RMS(Int)= 0.00011371 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07448 -0.00204 -0.00792 -0.00347 -0.01140 2.06308 R2 2.07453 -0.00201 -0.00791 -0.00334 -0.01125 2.06328 R3 2.07660 -0.00247 -0.00753 -0.00531 -0.01285 2.06375 R4 3.30534 0.02864 0.09969 0.00816 0.10785 3.41319 R5 2.07445 -0.00203 -0.00793 -0.00342 -0.01136 2.06309 R6 2.07653 -0.00247 -0.00755 -0.00528 -0.01283 2.06370 R7 2.07454 -0.00203 -0.00791 -0.00337 -0.01128 2.06326 R8 3.30545 0.02853 0.09974 0.00800 0.10774 3.41319 R9 2.07674 -0.00256 -0.00751 -0.00559 -0.01311 2.06363 R10 2.07443 -0.00198 -0.00794 -0.00324 -0.01117 2.06325 R11 2.07451 -0.00199 -0.00792 -0.00325 -0.01118 2.06333 R12 3.30562 0.02852 0.09977 0.00797 0.10774 3.41336 R13 2.06328 0.00168 0.00926 0.00049 0.00975 2.07303 R14 2.06333 0.00165 0.00928 0.00040 0.00968 2.07301 R15 2.06334 0.00165 0.00928 0.00042 0.00970 2.07304 R16 3.33199 0.02340 0.09468 0.00575 0.10043 3.43243 A1 1.86518 0.00324 -0.00684 0.02671 0.01960 1.88478 A2 1.86175 0.00321 -0.00699 0.02781 0.02063 1.88238 A3 1.95447 -0.00315 0.00630 -0.02689 -0.02083 1.93364 A4 1.86168 0.00316 -0.00700 0.02736 0.02017 1.88185 A5 1.95468 -0.00307 0.00635 -0.02599 -0.01988 1.93480 A6 1.95966 -0.00258 0.00676 -0.02214 -0.01557 1.94409 A7 1.86164 0.00324 -0.00701 0.02800 0.02079 1.88243 A8 1.86493 0.00329 -0.00686 0.02693 0.01980 1.88473 A9 1.95483 -0.00319 0.00636 -0.02683 -0.02071 1.93412 A10 1.86150 0.00321 -0.00704 0.02744 0.02021 1.88171 A11 1.95982 -0.00260 0.00681 -0.02236 -0.01575 1.94407 A12 1.95466 -0.00313 0.00631 -0.02625 -0.02018 1.93449 A13 1.86163 0.00319 -0.00703 0.02756 0.02034 1.88197 A14 1.86146 0.00319 -0.00705 0.02746 0.02022 1.88168 A15 1.95984 -0.00259 0.00682 -0.02219 -0.01557 1.94426 A16 1.86496 0.00324 -0.00689 0.02666 0.01951 1.88447 A17 1.95464 -0.00309 0.00634 -0.02620 -0.02010 1.93454 A18 1.95485 -0.00313 0.00639 -0.02642 -0.02027 1.93458 A19 1.87501 0.00196 -0.00804 0.01862 0.01046 1.88546 A20 1.87476 0.00202 -0.00810 0.01884 0.01061 1.88537 A21 1.94527 -0.00190 0.00773 -0.01791 -0.01032 1.93495 A22 1.87487 0.00197 -0.00807 0.01861 0.01041 1.88528 A23 1.94491 -0.00176 0.00765 -0.01671 -0.00919 1.93572 A24 1.94530 -0.00189 0.00773 -0.01778 -0.01018 1.93512 A25 1.92589 -0.00057 -0.00107 -0.00741 -0.00861 1.91728 A26 1.92562 -0.00053 -0.00107 -0.00719 -0.00839 1.91723 A27 1.89518 0.00059 0.00109 0.00757 0.00870 1.90389 A28 1.92588 -0.00050 -0.00101 -0.00671 -0.00785 1.91803 A29 1.89520 0.00057 0.00107 0.00762 0.00874 1.90393 A30 1.89526 0.00049 0.00112 0.00686 0.00802 1.90328 D1 -3.12311 -0.00059 -0.00132 -0.00798 -0.00930 -3.13241 D2 1.02735 0.00077 0.00141 0.01028 0.01164 1.03899 D3 -1.04784 0.00012 0.00001 0.00155 0.00154 -1.04630 D4 -1.02811 -0.00079 -0.00141 -0.01066 -0.01202 -1.04013 D5 3.12235 0.00057 0.00132 0.00760 0.00892 3.13127 D6 1.04715 -0.00007 -0.00007 -0.00112 -0.00117 1.04598 D7 1.06601 -0.00069 -0.00136 -0.00930 -0.01064 1.05538 D8 -1.06671 0.00067 0.00137 0.00896 0.01030 -1.05641 D9 3.14128 0.00003 -0.00003 0.00024 0.00021 3.14149 D10 3.12248 0.00061 0.00131 0.00804 0.00934 3.13182 D11 -1.02813 -0.00077 -0.00146 -0.01051 -0.01192 -1.04005 D12 1.04722 -0.00012 -0.00004 -0.00146 -0.00148 1.04574 D13 -1.06642 0.00070 0.00139 0.00945 0.01082 -1.05560 D14 1.06616 -0.00067 -0.00138 -0.00910 -0.01045 1.05571 D15 3.14151 -0.00002 0.00004 -0.00005 0.00000 3.14150 D16 1.02757 0.00080 0.00140 0.01057 0.01193 1.03950 D17 -3.12304 -0.00058 -0.00136 -0.00798 -0.00934 -3.13238 D18 -1.04769 0.00007 0.00006 0.00107 0.00111 -1.04658 D19 1.06588 -0.00070 -0.00138 -0.00923 -0.01059 1.05528 D20 -1.06685 0.00070 0.00138 0.00944 0.01080 -1.05605 D21 3.14102 0.00000 -0.00001 -0.00008 -0.00008 3.14094 D22 -3.12316 -0.00060 -0.00135 -0.00780 -0.00915 -3.13231 D23 1.02730 0.00080 0.00142 0.01086 0.01224 1.03954 D24 -1.04801 0.00010 0.00003 0.00135 0.00136 -1.04665 D25 -1.02821 -0.00079 -0.00144 -0.01037 -0.01176 -1.03997 D26 3.12225 0.00062 0.00133 0.00830 0.00963 3.13188 D27 1.04694 -0.00009 -0.00006 -0.00121 -0.00126 1.04568 D28 3.14139 -0.00001 0.00000 -0.00029 -0.00028 3.14110 D29 -1.04732 -0.00002 -0.00004 -0.00036 -0.00040 -1.04772 D30 1.04719 0.00000 0.00001 -0.00002 0.00000 1.04719 D31 -1.04733 0.00000 0.00002 -0.00016 -0.00014 -1.04748 D32 1.04714 -0.00002 -0.00002 -0.00024 -0.00026 1.04688 D33 -3.14153 0.00000 0.00003 0.00011 0.00014 -3.14139 D34 1.04697 0.00001 0.00000 0.00004 0.00003 1.04701 D35 3.14145 0.00000 -0.00004 -0.00004 -0.00008 3.14137 D36 -1.04722 0.00002 0.00001 0.00031 0.00032 -1.04691 Item Value Threshold Converged? Maximum Force 0.028642 0.000450 NO RMS Force 0.006296 0.000300 NO Maximum Displacement 0.101886 0.001800 NO RMS Displacement 0.037476 0.001200 NO Predicted change in Energy=-2.892386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273152 1.333721 0.011271 2 1 0 -2.667575 2.351713 0.014340 3 1 0 -2.668688 0.821477 -0.868091 4 1 0 -2.657645 0.823027 0.896717 5 6 0 0.157580 -0.348578 -0.030156 6 6 0 0.157332 2.213891 1.446016 7 1 0 1.249026 -0.359477 -0.053011 8 1 0 -0.164358 -0.902338 0.854324 9 1 0 -0.203450 -0.885083 -0.909881 10 1 0 -0.164788 1.726892 2.368832 11 1 0 1.248867 2.239091 1.444742 12 1 0 -0.203420 3.244195 1.468566 13 6 0 0.103508 2.207390 -1.503654 14 1 0 1.199417 2.232299 -1.545713 15 1 0 -0.259640 1.704452 -2.408397 16 1 0 -0.260456 3.242107 -1.521321 17 15 0 -0.467133 1.346006 -0.009815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091736 0.000000 3 H 1.091842 1.766439 0.000000 4 H 1.092088 1.765097 1.764843 0.000000 5 C 2.956401 3.908331 3.171585 3.187043 0.000000 6 C 2.956424 3.169983 3.909002 3.187527 2.957250 7 H 3.908553 4.763911 4.172229 4.190749 1.091740 8 H 3.187117 4.190528 3.494270 3.032353 1.092061 9 H 3.171006 4.171684 2.998582 3.493495 1.091832 10 H 3.187142 3.492560 4.191296 3.032891 3.188517 11 H 3.908856 4.171001 4.765088 4.191229 3.172107 12 H 3.171342 2.997225 4.172179 3.494608 3.909541 13 C 2.950730 3.162916 3.163821 3.911803 2.950778 14 H 3.910291 4.171529 4.172748 4.777911 3.169111 15 H 3.169616 3.476601 2.992608 4.177453 3.169391 16 H 3.168867 2.990866 3.476455 4.176765 3.910415 17 P 1.806184 2.419499 2.420457 2.427684 1.806183 6 7 8 9 10 6 C 0.000000 7 H 3.171923 0.000000 8 H 3.188176 1.765109 0.000000 9 H 3.909482 1.766402 1.764722 0.000000 10 H 1.092025 3.495301 3.034236 4.192120 0.000000 11 H 1.091826 2.999303 3.494907 4.173001 1.764854 12 H 1.091869 4.172678 4.191963 4.765286 1.764703 13 C 2.950167 3.163128 3.911805 3.163887 3.911394 14 H 3.168078 2.991307 4.176842 3.477124 4.176141 15 H 3.910229 3.476164 4.177294 2.992391 4.778224 16 H 3.168100 4.172035 4.778007 4.172626 4.175921 17 P 1.806273 2.419863 2.427645 2.420208 2.427848 11 12 13 14 15 11 H 0.000000 12 H 1.766335 0.000000 13 C 3.163209 3.162793 0.000000 14 H 2.990871 3.475308 1.096999 0.000000 15 H 4.172304 4.171908 1.096989 1.775302 0.000000 16 H 3.475863 2.990431 1.097006 1.775257 1.775187 17 P 2.420329 2.420387 1.816361 2.433493 2.434078 16 17 16 H 0.000000 17 P 2.433632 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 -0.139757 -1.722678 -0.534083 2 1 0 0.717125 -2.303873 -0.187888 3 1 0 -1.044025 -2.180863 -0.128517 4 1 0 -0.182509 -1.804977 -1.622227 5 6 0 -1.436748 0.933620 -0.580974 6 6 0 1.511503 0.725298 -0.679698 7 1 0 -1.373448 1.976160 -0.263168 8 1 0 -1.512631 0.919656 -1.670306 9 1 0 -2.359649 0.513266 -0.176435 10 1 0 1.512359 0.705711 -1.771547 11 1 0 1.616726 1.765154 -0.363925 12 1 0 2.391172 0.177910 -0.335131 13 6 0 0.065457 0.063968 1.805274 14 1 0 0.150904 1.099621 2.156739 15 1 0 -0.840584 -0.370330 2.245568 16 1 0 0.929136 -0.495713 2.185061 17 15 0 -0.000487 -0.000198 -0.008756 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3264446 3.3251948 3.3152731 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1447357158 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826359648 A.U. after 12 cycles Convg = 0.3202D-08 -V/T = 2.0059 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 -0.007286834 -0.000356136 0.000599031 2 1 0.001387416 0.002066727 -0.000127924 3 1 0.001570173 -0.000891360 -0.001856015 4 1 0.001950006 -0.000999371 0.001744133 5 6 0.002243883 -0.006956729 0.000415978 6 6 0.002296300 0.003124727 0.006270603 7 1 0.001422317 0.002094990 -0.000112817 8 1 -0.001575122 0.001457723 0.001853128 9 1 -0.001397035 0.001127645 -0.001794731 10 1 -0.001616217 -0.002351502 -0.000355790 11 1 0.001391185 -0.000952417 -0.001929156 12 1 -0.001391768 0.000954429 -0.001901288 13 6 0.002094675 0.003210636 -0.005509953 14 1 -0.002032906 -0.001048821 0.001842288 15 1 -0.000259809 -0.000439670 0.002936795 16 1 -0.000253022 -0.002314485 0.001852917 17 15 0.001456758 0.002273612 -0.003927202 ------------------------------------------------------------------- Cartesian Forces: Max 0.007286834 RMS 0.002499594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002720201 RMS 0.001441501 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= -6.99D-03 DEPred=-2.89D-03 R= 2.42D+00 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1277D-01 Trust test= 2.42D+00 RLast= 2.38D-01 DXMaxT set to 7.13D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08362 Eigenvalues --- 0.08377 0.08380 0.08545 0.08549 0.08570 Eigenvalues --- 0.08571 0.08572 0.08609 0.08611 0.08612 Eigenvalues --- 0.14371 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16365 0.16371 0.28881 Eigenvalues --- 0.31904 0.31906 0.31918 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32378 0.37230 Eigenvalues --- 0.37230 0.37530 0.66369 0.72203 0.72211 RFO step: Lambda=-8.96244776D-04 EMin= 4.60355377D-02 Quartic linear search produced a step of 0.14391. Iteration 1 RMS(Cart)= 0.00909115 RMS(Int)= 0.00016367 Iteration 2 RMS(Cart)= 0.00016110 RMS(Int)= 0.00007688 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06308 0.00143 -0.00164 0.00536 0.00372 2.06680 R2 2.06328 0.00134 -0.00162 0.00504 0.00342 2.06670 R3 2.06375 0.00119 -0.00185 0.00470 0.00285 2.06660 R4 3.41319 0.00238 0.01552 0.00167 0.01719 3.43038 R5 2.06309 0.00140 -0.00163 0.00525 0.00361 2.06670 R6 2.06370 0.00123 -0.00185 0.00483 0.00299 2.06668 R7 2.06326 0.00135 -0.00162 0.00508 0.00346 2.06672 R8 3.41319 0.00237 0.01550 0.00167 0.01717 3.43036 R9 2.06363 0.00122 -0.00189 0.00483 0.00295 2.06657 R10 2.06325 0.00137 -0.00161 0.00513 0.00352 2.06678 R11 2.06333 0.00132 -0.00161 0.00496 0.00335 2.06668 R12 3.41336 0.00229 0.01550 0.00154 0.01704 3.43040 R13 2.07303 -0.00212 0.00140 -0.00653 -0.00513 2.06790 R14 2.07301 -0.00213 0.00139 -0.00655 -0.00516 2.06785 R15 2.07304 -0.00213 0.00140 -0.00656 -0.00516 2.06788 R16 3.43243 -0.00135 0.01445 -0.00389 0.01056 3.44299 A1 1.88478 0.00210 0.00282 0.01232 0.01500 1.89978 A2 1.88238 0.00239 0.00297 0.01440 0.01723 1.89961 A3 1.93364 -0.00185 -0.00300 -0.01046 -0.01360 1.92005 A4 1.88185 0.00250 0.00290 0.01501 0.01774 1.89959 A5 1.93480 -0.00213 -0.00286 -0.01258 -0.01560 1.91921 A6 1.94409 -0.00264 -0.00224 -0.01650 -0.01890 1.92519 A7 1.88243 0.00243 0.00299 0.01445 0.01729 1.89971 A8 1.88473 0.00210 0.00285 0.01239 0.01511 1.89984 A9 1.93412 -0.00195 -0.00298 -0.01120 -0.01433 1.91979 A10 1.88171 0.00248 0.00291 0.01497 0.01773 1.89944 A11 1.94407 -0.00270 -0.00227 -0.01691 -0.01934 1.92473 A12 1.93449 -0.00200 -0.00290 -0.01153 -0.01458 1.91991 A13 1.88197 0.00250 0.00293 0.01503 0.01780 1.89977 A14 1.88168 0.00251 0.00291 0.01522 0.01797 1.89966 A15 1.94426 -0.00272 -0.00224 -0.01703 -0.01943 1.92483 A16 1.88447 0.00213 0.00281 0.01252 0.01519 1.89966 A17 1.93454 -0.00202 -0.00289 -0.01176 -0.01481 1.91974 A18 1.93458 -0.00202 -0.00292 -0.01173 -0.01479 1.91979 A19 1.88546 0.00213 0.00150 0.01313 0.01453 1.90000 A20 1.88537 0.00212 0.00153 0.01301 0.01443 1.89981 A21 1.93495 -0.00198 -0.00149 -0.01202 -0.01360 1.92134 A22 1.88528 0.00216 0.00150 0.01322 0.01461 1.89989 A23 1.93572 -0.00207 -0.00132 -0.01282 -0.01424 1.92148 A24 1.93512 -0.00205 -0.00146 -0.01262 -0.01419 1.92093 A25 1.91728 -0.00017 -0.00124 -0.00216 -0.00344 1.91384 A26 1.91723 -0.00010 -0.00121 -0.00162 -0.00286 1.91437 A27 1.90389 0.00011 0.00125 0.00180 0.00306 1.90695 A28 1.91803 -0.00027 -0.00113 -0.00294 -0.00411 1.91392 A29 1.90393 0.00025 0.00126 0.00268 0.00395 1.90789 A30 1.90328 0.00019 0.00115 0.00234 0.00351 1.90679 D1 -3.13241 -0.00026 -0.00134 -0.00317 -0.00450 -3.13691 D2 1.03899 0.00025 0.00167 0.00288 0.00455 1.04354 D3 -1.04630 0.00001 0.00022 -0.00010 0.00012 -1.04617 D4 -1.04013 -0.00025 -0.00173 -0.00285 -0.00458 -1.04471 D5 3.13127 0.00026 0.00128 0.00321 0.00448 3.13575 D6 1.04598 0.00002 -0.00017 0.00023 0.00005 1.04603 D7 1.05538 -0.00028 -0.00153 -0.00335 -0.00487 1.05051 D8 -1.05641 0.00023 0.00148 0.00270 0.00419 -1.05222 D9 3.14149 -0.00001 0.00003 -0.00028 -0.00024 3.14125 D10 3.13182 0.00022 0.00134 0.00303 0.00436 3.13618 D11 -1.04005 -0.00018 -0.00172 -0.00223 -0.00395 -1.04400 D12 1.04574 0.00004 -0.00021 0.00050 0.00028 1.04602 D13 -1.05560 0.00019 0.00156 0.00250 0.00405 -1.05156 D14 1.05571 -0.00022 -0.00150 -0.00277 -0.00426 1.05145 D15 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14147 D16 1.03950 0.00019 0.00172 0.00241 0.00412 1.04362 D17 -3.13238 -0.00022 -0.00134 -0.00286 -0.00418 -3.13656 D18 -1.04658 0.00000 0.00016 -0.00013 0.00004 -1.04654 D19 1.05528 -0.00021 -0.00152 -0.00275 -0.00426 1.05102 D20 -1.05605 0.00024 0.00155 0.00285 0.00439 -1.05166 D21 3.14094 -0.00002 -0.00001 -0.00009 -0.00011 3.14083 D22 -3.13231 -0.00023 -0.00132 -0.00302 -0.00432 -3.13663 D23 1.03954 0.00022 0.00176 0.00257 0.00433 1.04388 D24 -1.04665 -0.00004 0.00020 -0.00037 -0.00016 -1.04681 D25 -1.03997 -0.00022 -0.00169 -0.00275 -0.00444 -1.04441 D26 3.13188 0.00024 0.00139 0.00285 0.00422 3.13609 D27 1.04568 -0.00002 -0.00018 -0.00009 -0.00028 1.04540 D28 3.14110 0.00002 -0.00004 0.00014 0.00010 3.14120 D29 -1.04772 0.00002 -0.00006 0.00020 0.00014 -1.04758 D30 1.04719 -0.00004 0.00000 -0.00037 -0.00037 1.04682 D31 -1.04748 0.00002 -0.00002 0.00024 0.00021 -1.04726 D32 1.04688 0.00003 -0.00004 0.00029 0.00025 1.04713 D33 -3.14139 -0.00004 0.00002 -0.00027 -0.00025 3.14154 D34 1.04701 0.00001 0.00000 0.00005 0.00005 1.04706 D35 3.14137 0.00002 -0.00001 0.00010 0.00009 3.14146 D36 -1.04691 -0.00005 0.00005 -0.00046 -0.00041 -1.04732 Item Value Threshold Converged? Maximum Force 0.002720 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.029148 0.001800 NO RMS Displacement 0.009153 0.001200 NO Predicted change in Energy=-4.985724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280345 1.333442 0.011601 2 1 0 -2.663339 2.357887 0.015515 3 1 0 -2.662151 0.816853 -0.873517 4 1 0 -2.642587 0.817585 0.905258 5 6 0 0.159676 -0.355293 -0.028957 6 6 0 0.160037 2.216445 1.452227 7 1 0 1.253115 -0.352459 -0.050332 8 1 0 -0.174801 -0.889224 0.864964 9 1 0 -0.209725 -0.881801 -0.913505 10 1 0 -0.174549 1.711468 2.362709 11 1 0 1.253519 2.233146 1.438930 12 1 0 -0.208826 3.245943 1.463426 13 6 0 0.106733 2.213196 -1.513050 14 1 0 1.200487 2.230746 -1.542292 15 1 0 -0.262869 1.701039 -2.406636 16 1 0 -0.263633 3.242880 -1.516952 17 15 0 -0.465320 1.348930 -0.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093704 0.000000 3 H 1.093651 1.779091 0.000000 4 H 1.093596 1.778933 1.778883 0.000000 5 C 2.967688 3.915704 3.170160 3.178220 0.000000 6 C 2.968258 3.171056 3.915697 3.179730 2.967784 7 H 3.915538 4.763290 4.168241 4.178356 1.093652 8 H 3.178330 4.178290 3.481368 3.000798 1.093642 9 H 3.170266 4.168798 2.983524 3.480608 1.093660 10 H 3.178835 3.481559 4.178715 3.002400 3.178565 11 H 3.915984 4.169346 4.762958 4.179505 3.170363 12 H 3.171222 2.984916 4.169003 3.483055 3.915598 13 C 2.965918 3.167136 3.166306 3.918508 2.966896 14 H 3.916112 4.167983 4.167293 4.770403 3.171919 15 H 3.170679 3.472826 2.981408 4.172792 3.171814 16 H 3.170103 2.981654 3.471672 4.172359 3.916653 17 P 1.815280 2.418717 2.418033 2.422599 1.815269 6 7 8 9 10 6 C 0.000000 7 H 3.170453 0.000000 8 H 3.178391 1.778997 0.000000 9 H 3.915678 1.779093 1.778828 0.000000 10 H 1.093584 3.481492 3.001139 4.178500 0.000000 11 H 1.093691 2.983832 3.481196 4.168684 1.779015 12 H 1.093642 4.168601 4.178387 4.763200 1.778904 13 C 2.965758 3.168015 3.919084 3.168375 3.918209 14 H 3.170156 2.983566 4.173789 3.474481 4.172458 15 H 3.916033 3.473792 4.173797 2.983844 4.770174 16 H 3.170029 4.168688 4.770293 4.168938 4.171921 17 P 1.815290 2.418475 2.422270 2.418572 2.422324 11 12 13 14 15 11 H 0.000000 12 H 1.778992 0.000000 13 C 3.166970 3.166315 0.000000 14 H 2.981695 3.471474 1.094286 0.000000 15 H 4.167847 4.167376 1.094260 1.780194 0.000000 16 H 3.472542 2.980883 1.094274 1.780086 1.780116 17 P 2.418479 2.418482 1.821951 2.426172 2.426258 16 17 16 H 0.000000 17 P 2.425848 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 -1.336631 -0.956705 -0.773854 2 1 0 -1.110408 -2.025350 -0.718990 3 1 0 -2.279383 -0.767892 -0.252663 4 1 0 -1.450748 -0.673351 -1.823920 5 6 0 -0.389340 1.772267 -0.093761 6 6 0 1.562093 -0.325091 -0.868836 7 1 0 0.409849 2.354670 0.373333 8 1 0 -0.491781 2.085745 -1.136492 9 1 0 -1.327582 1.976115 0.429919 10 1 0 1.481487 -0.035291 -1.920238 11 1 0 2.371877 0.246030 -0.405986 12 1 0 1.804588 -1.390078 -0.813595 13 6 0 0.164445 -0.492068 1.741608 14 1 0 0.967555 0.077724 2.218906 15 1 0 -0.770973 -0.300856 2.276244 16 1 0 0.399013 -1.558736 1.809681 17 15 0 -0.000460 0.001390 -0.004476 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3064405 3.3059431 3.3027510 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5278350693 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826986953 A.U. after 12 cycles Convg = 0.3134D-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 -0.001318321 -0.000016138 0.000048690 2 1 0.000348009 -0.000081997 -0.000023743 3 1 0.000294097 0.000053098 0.000046357 4 1 0.000539821 -0.000001576 0.000007485 5 6 0.000412308 -0.001308623 0.000034123 6 6 0.000398541 0.000579632 0.001102680 7 1 -0.000166980 0.000270152 -0.000001126 8 1 -0.000163689 0.000535485 0.000036454 9 1 -0.000072306 0.000387189 0.000038871 10 1 -0.000149228 -0.000308501 -0.000386715 11 1 -0.000202308 -0.000138426 -0.000256617 12 1 -0.000076225 -0.000189753 -0.000307773 13 6 -0.000099543 -0.000146361 0.000303172 14 1 -0.000633600 -0.000251624 0.000401595 15 1 0.000012797 -0.000035539 0.000771126 16 1 -0.000001335 -0.000666508 0.000453281 17 15 0.000877962 0.001319492 -0.002267861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267861 RMS 0.000570488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002335025 RMS 0.000373898 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= -6.27D-04 DEPred=-4.99D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 8.80D-02 DXNew= 1.1987D+00 2.6409D-01 Trust test= 1.26D+00 RLast= 8.80D-02 DXMaxT set to 7.13D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.07959 Eigenvalues --- 0.08485 0.08487 0.08515 0.08519 0.08698 Eigenvalues --- 0.08699 0.08700 0.08722 0.08723 0.08724 Eigenvalues --- 0.12063 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16099 0.16365 0.16374 0.29554 Eigenvalues --- 0.31904 0.31906 0.31919 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31927 0.33284 0.37227 Eigenvalues --- 0.37230 0.37236 0.65850 0.72203 0.72211 RFO step: Lambda=-2.36701112D-05 EMin= 4.60355491D-02 Quartic linear search produced a step of 0.14503. Iteration 1 RMS(Cart)= 0.00273824 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06680 -0.00020 0.00054 -0.00132 -0.00078 2.06602 R2 2.06670 -0.00016 0.00050 -0.00116 -0.00066 2.06604 R3 2.06660 -0.00017 0.00041 -0.00111 -0.00070 2.06590 R4 3.43038 0.00014 0.00249 -0.00149 0.00100 3.43139 R5 2.06670 -0.00017 0.00052 -0.00119 -0.00066 2.06604 R6 2.06668 -0.00018 0.00043 -0.00116 -0.00072 2.06596 R7 2.06672 -0.00020 0.00050 -0.00127 -0.00077 2.06595 R8 3.43036 0.00011 0.00249 -0.00153 0.00096 3.43132 R9 2.06657 -0.00014 0.00043 -0.00099 -0.00057 2.06601 R10 2.06678 -0.00020 0.00051 -0.00130 -0.00079 2.06598 R11 2.06668 -0.00015 0.00049 -0.00111 -0.00062 2.06606 R12 3.43040 0.00009 0.00247 -0.00155 0.00092 3.43132 R13 2.06790 -0.00065 -0.00074 -0.00117 -0.00191 2.06599 R14 2.06785 -0.00062 -0.00075 -0.00107 -0.00182 2.06603 R15 2.06788 -0.00063 -0.00075 -0.00111 -0.00186 2.06602 R16 3.44299 -0.00234 0.00153 -0.00489 -0.00336 3.43963 A1 1.89978 0.00027 0.00218 -0.00005 0.00211 1.90189 A2 1.89961 0.00043 0.00250 0.00043 0.00290 1.90251 A3 1.92005 -0.00026 -0.00197 0.00016 -0.00183 1.91821 A4 1.89959 0.00040 0.00257 0.00026 0.00281 1.90240 A5 1.91921 -0.00018 -0.00226 0.00104 -0.00125 1.91796 A6 1.92519 -0.00063 -0.00274 -0.00182 -0.00458 1.92060 A7 1.89971 0.00040 0.00251 0.00027 0.00275 1.90247 A8 1.89984 0.00030 0.00219 0.00015 0.00232 1.90217 A9 1.91979 -0.00020 -0.00208 0.00066 -0.00143 1.91836 A10 1.89944 0.00048 0.00257 0.00080 0.00334 1.90278 A11 1.92473 -0.00065 -0.00280 -0.00184 -0.00467 1.92006 A12 1.91991 -0.00031 -0.00211 -0.00001 -0.00215 1.91776 A13 1.89977 0.00040 0.00258 0.00014 0.00270 1.90247 A14 1.89966 0.00046 0.00261 0.00070 0.00328 1.90294 A15 1.92483 -0.00058 -0.00282 -0.00135 -0.00419 1.92063 A16 1.89966 0.00030 0.00220 0.00008 0.00226 1.90192 A17 1.91974 -0.00024 -0.00215 0.00039 -0.00178 1.91796 A18 1.91979 -0.00030 -0.00215 0.00006 -0.00211 1.91767 A19 1.90000 0.00046 0.00211 0.00111 0.00319 1.90319 A20 1.89981 0.00049 0.00209 0.00134 0.00342 1.90322 A21 1.92134 -0.00045 -0.00197 -0.00115 -0.00315 1.91820 A22 1.89989 0.00051 0.00212 0.00149 0.00359 1.90348 A23 1.92148 -0.00046 -0.00207 -0.00112 -0.00321 1.91827 A24 1.92093 -0.00053 -0.00206 -0.00158 -0.00366 1.91727 A25 1.91384 -0.00006 -0.00050 -0.00043 -0.00093 1.91291 A26 1.91437 -0.00008 -0.00042 -0.00068 -0.00110 1.91326 A27 1.90695 0.00007 0.00044 0.00055 0.00100 1.90795 A28 1.91392 -0.00008 -0.00060 -0.00045 -0.00105 1.91287 A29 1.90789 0.00008 0.00057 0.00058 0.00115 1.90904 A30 1.90679 0.00007 0.00051 0.00045 0.00096 1.90775 D1 -3.13691 -0.00012 -0.00065 -0.00104 -0.00169 -3.13860 D2 1.04354 0.00006 0.00066 0.00021 0.00088 1.04442 D3 -1.04617 -0.00002 0.00002 -0.00025 -0.00023 -1.04641 D4 -1.04471 -0.00007 -0.00066 -0.00034 -0.00101 -1.04572 D5 3.13575 0.00011 0.00065 0.00091 0.00155 3.13730 D6 1.04603 0.00003 0.00001 0.00044 0.00044 1.04647 D7 1.05051 -0.00009 -0.00071 -0.00051 -0.00122 1.04929 D8 -1.05222 0.00009 0.00061 0.00074 0.00134 -1.05088 D9 3.14125 0.00002 -0.00004 0.00027 0.00024 3.14148 D10 3.13618 0.00012 0.00063 0.00100 0.00163 3.13781 D11 -1.04400 -0.00006 -0.00057 -0.00039 -0.00097 -1.04497 D12 1.04602 0.00002 0.00004 0.00023 0.00027 1.04629 D13 -1.05156 0.00008 0.00059 0.00059 0.00118 -1.05038 D14 1.05145 -0.00010 -0.00062 -0.00080 -0.00142 1.05003 D15 3.14147 -0.00001 -0.00001 -0.00018 -0.00018 3.14128 D16 1.04362 0.00007 0.00060 0.00041 0.00101 1.04463 D17 -3.13656 -0.00011 -0.00061 -0.00099 -0.00159 -3.13815 D18 -1.04654 -0.00003 0.00001 -0.00036 -0.00035 -1.04690 D19 1.05102 -0.00006 -0.00062 -0.00028 -0.00089 1.05013 D20 -1.05166 0.00011 0.00064 0.00096 0.00160 -1.05006 D21 3.14083 0.00001 -0.00002 0.00026 0.00024 3.14108 D22 -3.13663 -0.00010 -0.00063 -0.00070 -0.00133 -3.13795 D23 1.04388 0.00007 0.00063 0.00054 0.00117 1.04504 D24 -1.04681 -0.00002 -0.00002 -0.00017 -0.00019 -1.04700 D25 -1.04441 -0.00007 -0.00064 -0.00033 -0.00097 -1.04538 D26 3.13609 0.00010 0.00061 0.00091 0.00152 3.13761 D27 1.04540 0.00001 -0.00004 0.00021 0.00016 1.04557 D28 3.14120 0.00000 0.00001 -0.00005 -0.00003 3.14117 D29 -1.04758 0.00001 0.00002 0.00011 0.00013 -1.04745 D30 1.04682 0.00001 -0.00005 0.00018 0.00013 1.04695 D31 -1.04726 -0.00001 0.00003 -0.00012 -0.00009 -1.04735 D32 1.04713 0.00000 0.00004 0.00004 0.00008 1.04721 D33 3.14154 0.00000 -0.00004 0.00011 0.00007 -3.14157 D34 1.04706 0.00000 0.00001 0.00002 0.00003 1.04709 D35 3.14146 0.00001 0.00001 0.00018 0.00019 -3.14153 D36 -1.04732 0.00001 -0.00006 0.00025 0.00019 -1.04713 Item Value Threshold Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.011648 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-2.451278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280054 1.333623 0.011158 2 1 0 -2.661487 2.358205 0.015737 3 1 0 -2.660991 0.816515 -0.873598 4 1 0 -2.636424 0.817057 0.906315 5 6 0 0.159854 -0.355057 -0.029238 6 6 0 0.160030 2.216488 1.451705 7 1 0 1.252952 -0.351183 -0.049882 8 1 0 -0.177415 -0.883604 0.866364 9 1 0 -0.210731 -0.880147 -0.913628 10 1 0 -0.176973 1.707594 2.358747 11 1 0 1.253097 2.232134 1.437513 12 1 0 -0.210070 3.245204 1.461663 13 6 0 0.106988 2.213521 -1.513529 14 1 0 1.199832 2.229323 -1.539758 15 1 0 -0.263849 1.699515 -2.404359 16 1 0 -0.264807 3.241652 -1.513788 17 15 0 -0.464529 1.349946 -0.016652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093301 1.779811 0.000000 4 H 1.093227 1.780139 1.780082 0.000000 5 C 2.967561 3.914560 3.169020 3.173054 0.000000 6 C 2.967934 3.169076 3.914731 3.174274 2.967496 7 H 3.914643 4.761085 4.166651 4.172091 1.093300 8 H 3.173100 4.171751 3.476496 2.990078 1.093259 9 H 3.168297 4.166156 2.980611 3.475152 1.093252 10 H 3.173953 3.476464 4.172820 2.991908 3.173398 11 H 3.914712 4.166691 4.760809 4.172887 3.168611 12 H 3.169060 2.981093 4.166412 3.477284 3.914269 13 C 2.965951 3.166077 3.165889 3.915618 2.967071 14 H 3.913723 4.164849 4.164824 4.763888 3.168950 15 H 3.167599 3.469785 2.978122 4.167541 3.168910 16 H 3.166585 2.977248 3.468838 4.166549 3.914146 17 P 1.815811 2.417490 2.417302 2.419290 1.815777 6 7 8 9 10 6 C 0.000000 7 H 3.168940 0.000000 8 H 3.172864 1.780149 0.000000 9 H 3.914258 1.779951 1.780307 0.000000 10 H 1.093284 3.476312 2.990236 4.172048 0.000000 11 H 1.093271 2.980918 3.475687 4.166168 1.780145 12 H 1.093311 4.166438 4.171630 4.760308 1.780477 13 C 2.965709 3.167523 3.916243 3.167272 3.915497 14 H 3.167049 2.980195 4.168518 3.471388 4.167269 15 H 3.913587 3.471255 4.168645 2.979892 4.763905 16 H 3.166322 4.165943 4.763454 4.165614 4.166243 17 P 1.815776 2.417579 2.418863 2.417084 2.419323 11 12 13 14 15 11 H 0.000000 12 H 1.779818 0.000000 13 C 3.165843 3.164911 0.000000 14 H 2.977748 3.468193 1.093273 0.000000 15 H 4.164708 4.163913 1.093298 1.780617 0.000000 16 H 3.468910 2.975957 1.093290 1.780632 1.780815 17 P 2.417249 2.417058 1.820174 2.421416 2.421490 16 17 16 H 0.000000 17 P 2.420714 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 -1.533214 -0.590309 -0.775576 2 1 0 -1.555507 -1.683353 -0.769303 3 1 0 -2.397847 -0.214006 -0.222300 4 1 0 -1.591637 -0.238948 -1.809151 5 6 0 0.025955 1.816789 -0.013151 6 6 0 1.430743 -0.633706 -0.922922 7 1 0 0.945521 2.178627 0.454586 8 1 0 -0.019563 2.185812 -1.041238 9 1 0 -0.832064 2.204065 0.542745 10 1 0 1.396239 -0.283324 -1.957965 11 1 0 2.356569 -0.283090 -0.459071 12 1 0 1.421647 -1.726958 -0.916152 13 6 0 0.076760 -0.594255 1.715374 14 1 0 0.997132 -0.243641 2.189959 15 1 0 -0.781076 -0.217391 2.278749 16 1 0 0.061548 -1.687334 1.730522 17 15 0 -0.000162 0.001228 -0.002915 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3086036 3.3083579 3.3052448 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6254360829 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. SCF Done: E(RB3LYP) = -500.826992848 A.U. after 9 cycles Convg = 0.9582D-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 -0.000218002 -0.000062650 0.000083665 2 1 0.000020448 0.000012553 0.000062877 3 1 0.000020880 -0.000025450 0.000011728 4 1 0.000013655 -0.000007436 0.000063591 5 6 0.000024241 -0.000151474 0.000043983 6 6 0.000007448 0.000046803 0.000214360 7 1 -0.000008580 0.000038205 0.000028172 8 1 -0.000003099 -0.000028782 -0.000001010 9 1 -0.000024224 -0.000041320 -0.000014775 10 1 -0.000044200 0.000011834 -0.000022239 11 1 0.000028402 -0.000020094 -0.000000129 12 1 -0.000035733 -0.000021601 0.000071253 13 6 -0.000455291 -0.000647730 0.001075206 14 1 -0.000006763 0.000037811 0.000019274 15 1 0.000023245 0.000060697 -0.000014154 16 1 0.000032037 -0.000034569 -0.000027526 17 15 0.000625536 0.000833205 -0.001594277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594277 RMS 0.000330711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001270507 RMS 0.000151896 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.89D-06 DEPred=-2.45D-05 R= 2.40D-01 Trust test= 2.40D-01 RLast= 1.68D-02 DXMaxT set to 7.13D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.04604 0.04946 0.04947 0.04948 0.07206 Eigenvalues --- 0.08505 0.08510 0.08511 0.08515 0.08715 Eigenvalues --- 0.08725 0.08728 0.08729 0.08736 0.08741 Eigenvalues --- 0.14265 0.15943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16027 0.16198 0.16373 0.17150 0.26764 Eigenvalues --- 0.31905 0.31910 0.31919 0.31926 0.31927 Eigenvalues --- 0.31927 0.31927 0.31947 0.33561 0.36939 Eigenvalues --- 0.37231 0.37260 0.60052 0.72207 0.72217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.04148954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16527 -0.16527 Iteration 1 RMS(Cart)= 0.00107584 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06602 0.00001 -0.00013 0.00011 -0.00002 2.06600 R2 2.06604 0.00000 -0.00011 0.00005 -0.00006 2.06598 R3 2.06590 0.00005 -0.00012 0.00024 0.00012 2.06602 R4 3.43139 0.00017 0.00017 -0.00004 0.00012 3.43151 R5 2.06604 -0.00001 -0.00011 0.00002 -0.00009 2.06595 R6 2.06596 0.00002 -0.00012 0.00016 0.00004 2.06600 R7 2.06595 0.00004 -0.00013 0.00020 0.00007 2.06602 R8 3.43132 0.00017 0.00016 -0.00004 0.00012 3.43144 R9 2.06601 -0.00002 -0.00009 0.00001 -0.00009 2.06592 R10 2.06598 0.00003 -0.00013 0.00018 0.00005 2.06603 R11 2.06606 0.00000 -0.00010 0.00006 -0.00005 2.06601 R12 3.43132 0.00021 0.00015 0.00002 0.00018 3.43150 R13 2.06599 0.00000 -0.00032 0.00009 -0.00023 2.06576 R14 2.06603 -0.00002 -0.00030 0.00002 -0.00028 2.06576 R15 2.06602 -0.00005 -0.00031 -0.00007 -0.00038 2.06564 R16 3.43963 -0.00127 -0.00055 -0.00227 -0.00282 3.43681 A1 1.90189 0.00005 0.00035 0.00036 0.00071 1.90260 A2 1.90251 0.00000 0.00048 -0.00028 0.00020 1.90270 A3 1.91821 -0.00003 -0.00030 -0.00013 -0.00043 1.91778 A4 1.90240 0.00003 0.00046 0.00005 0.00052 1.90292 A5 1.91796 0.00000 -0.00021 0.00010 -0.00011 1.91785 A6 1.92060 -0.00004 -0.00076 -0.00010 -0.00086 1.91975 A7 1.90247 0.00000 0.00045 -0.00020 0.00025 1.90272 A8 1.90217 0.00003 0.00038 0.00016 0.00054 1.90271 A9 1.91836 -0.00005 -0.00024 -0.00031 -0.00055 1.91781 A10 1.90278 -0.00003 0.00055 -0.00043 0.00012 1.90290 A11 1.92006 0.00001 -0.00077 0.00031 -0.00046 1.91960 A12 1.91776 0.00004 -0.00036 0.00047 0.00011 1.91788 A13 1.90247 0.00003 0.00045 0.00005 0.00049 1.90296 A14 1.90294 -0.00004 0.00054 -0.00063 -0.00009 1.90285 A15 1.92063 -0.00005 -0.00069 -0.00020 -0.00089 1.91974 A16 1.90192 0.00001 0.00037 0.00010 0.00048 1.90239 A17 1.91796 0.00000 -0.00029 0.00015 -0.00014 1.91782 A18 1.91767 0.00006 -0.00035 0.00052 0.00017 1.91784 A19 1.90319 -0.00002 0.00053 -0.00026 0.00027 1.90346 A20 1.90322 -0.00003 0.00056 -0.00051 0.00006 1.90328 A21 1.91820 -0.00003 -0.00052 -0.00005 -0.00057 1.91762 A22 1.90348 -0.00005 0.00059 -0.00052 0.00007 1.90355 A23 1.91827 0.00008 -0.00053 0.00080 0.00026 1.91853 A24 1.91727 0.00005 -0.00061 0.00052 -0.00009 1.91719 A25 1.91291 -0.00004 -0.00015 -0.00046 -0.00062 1.91229 A26 1.91326 -0.00013 -0.00018 -0.00123 -0.00141 1.91185 A27 1.90795 0.00011 0.00017 0.00108 0.00125 1.90920 A28 1.91287 0.00000 -0.00017 -0.00030 -0.00048 1.91240 A29 1.90904 0.00000 0.00019 0.00033 0.00052 1.90956 A30 1.90775 0.00005 0.00016 0.00059 0.00075 1.90850 D1 -3.13860 -0.00007 -0.00028 -0.00102 -0.00130 -3.13990 D2 1.04442 0.00003 0.00014 0.00040 0.00055 1.04496 D3 -1.04641 -0.00003 -0.00004 -0.00024 -0.00028 -1.04668 D4 -1.04572 -0.00004 -0.00017 -0.00059 -0.00076 -1.04648 D5 3.13730 0.00006 0.00026 0.00083 0.00108 3.13838 D6 1.04647 0.00001 0.00007 0.00019 0.00026 1.04673 D7 1.04929 -0.00003 -0.00020 -0.00053 -0.00073 1.04856 D8 -1.05088 0.00007 0.00022 0.00089 0.00112 -1.04976 D9 3.14148 0.00001 0.00004 0.00025 0.00029 -3.14141 D10 3.13781 0.00012 0.00027 0.00134 0.00161 3.13942 D11 -1.04497 -0.00006 -0.00016 -0.00065 -0.00081 -1.04577 D12 1.04629 0.00000 0.00004 0.00009 0.00014 1.04642 D13 -1.05038 0.00010 0.00019 0.00109 0.00128 -1.04910 D14 1.05003 -0.00008 -0.00023 -0.00090 -0.00113 1.04890 D15 3.14128 -0.00002 -0.00003 -0.00016 -0.00019 3.14109 D16 1.04463 0.00009 0.00017 0.00104 0.00121 1.04584 D17 -3.13815 -0.00009 -0.00026 -0.00094 -0.00120 -3.13935 D18 -1.04690 -0.00002 -0.00006 -0.00020 -0.00026 -1.04716 D19 1.05013 -0.00009 -0.00015 -0.00105 -0.00119 1.04894 D20 -1.05006 0.00004 0.00026 0.00048 0.00074 -1.04932 D21 3.14108 0.00001 0.00004 -0.00010 -0.00006 3.14101 D22 -3.13795 -0.00009 -0.00022 -0.00101 -0.00123 -3.13919 D23 1.04504 0.00004 0.00019 0.00051 0.00070 1.04574 D24 -1.04700 0.00001 -0.00003 -0.00007 -0.00010 -1.04711 D25 -1.04538 -0.00004 -0.00016 -0.00047 -0.00063 -1.04601 D26 3.13761 0.00008 0.00025 0.00105 0.00130 3.13892 D27 1.04557 0.00005 0.00003 0.00047 0.00050 1.04607 D28 3.14117 -0.00004 -0.00001 -0.00056 -0.00056 3.14061 D29 -1.04745 -0.00002 0.00002 -0.00026 -0.00024 -1.04769 D30 1.04695 0.00001 0.00002 -0.00007 -0.00005 1.04690 D31 -1.04735 -0.00003 -0.00001 -0.00041 -0.00042 -1.04777 D32 1.04721 -0.00001 0.00001 -0.00011 -0.00010 1.04711 D33 -3.14157 0.00002 0.00001 0.00008 0.00009 -3.14148 D34 1.04709 -0.00002 0.00000 -0.00022 -0.00022 1.04687 D35 -3.14153 0.00001 0.00003 0.00007 0.00010 -3.14143 D36 -1.04713 0.00004 0.00003 0.00026 0.00029 -1.04684 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004443 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-2.903206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279663 1.333711 0.011620 2 1 0 -2.660928 2.358343 0.016917 3 1 0 -2.661272 0.816291 -0.872626 4 1 0 -2.634073 0.817093 0.907603 5 6 0 0.159731 -0.354733 -0.029667 6 6 0 0.159420 2.216450 1.451164 7 1 0 1.252791 -0.350632 -0.049816 8 1 0 -0.178092 -0.882264 0.866349 9 1 0 -0.210910 -0.880336 -0.913778 10 1 0 -0.178678 1.706488 2.357144 11 1 0 1.252523 2.232002 1.437650 12 1 0 -0.211070 3.244992 1.461796 13 6 0 0.107267 2.213267 -1.513730 14 1 0 1.200012 2.228878 -1.539105 15 1 0 -0.263193 1.699437 -2.404640 16 1 0 -0.264334 3.241253 -1.513989 17 15 0 -0.464108 1.350544 -0.018122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093271 1.780228 0.000000 4 H 1.093291 1.780308 1.780438 0.000000 5 C 2.967017 3.913958 3.168586 3.171276 0.000000 6 C 2.966587 3.167264 3.913662 3.171318 2.967126 7 H 3.913952 4.760273 4.166367 4.169885 1.093254 8 H 3.171389 4.169837 3.474954 2.986864 1.093278 9 H 3.168297 4.166272 2.980690 3.474250 1.093291 10 H 3.170896 3.473204 4.169789 2.986830 3.171753 11 H 3.913671 4.165278 4.760190 4.169957 3.168345 12 H 3.167819 2.979199 4.165526 3.474588 3.914073 13 C 2.966100 3.166517 3.166601 3.914984 2.966449 14 H 3.913338 4.164712 4.165227 4.762324 3.167907 15 H 3.168315 3.470912 2.979563 4.167800 3.168434 16 H 3.166663 2.977729 3.469453 4.166092 3.913331 17 P 1.815877 2.417210 2.417257 2.418736 1.815841 6 7 8 9 10 6 C 0.000000 7 H 3.168329 0.000000 8 H 3.171427 1.780286 0.000000 9 H 3.914099 1.780291 1.780430 0.000000 10 H 1.093239 3.474810 2.987325 4.170327 0.000000 11 H 1.093297 2.980361 3.474434 4.166232 1.780441 12 H 1.093286 4.166097 4.170118 4.760428 1.780363 13 C 2.965355 3.166835 3.915165 3.167263 3.914366 14 H 3.166180 2.979033 4.167084 3.471160 4.165866 15 H 3.913200 3.470762 4.167948 2.980039 4.762540 16 H 3.165743 4.164986 4.762021 4.165406 4.165155 17 P 1.815869 2.417178 2.418579 2.417258 2.418689 11 12 13 14 15 11 H 0.000000 12 H 1.780122 0.000000 13 C 3.165850 3.165367 0.000000 14 H 2.977220 3.468291 1.093151 0.000000 15 H 4.164639 4.164226 1.093153 1.780571 0.000000 16 H 3.468663 2.976264 1.093089 1.780406 1.780578 17 P 2.417242 2.417253 1.818682 2.419537 2.420240 16 17 16 H 0.000000 17 P 2.419155 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 0.327163 -1.757194 -0.324037 2 1 0 1.380313 -1.979956 -0.132954 3 1 0 -0.292263 -2.377073 0.329647 4 1 0 0.095868 -1.995750 -1.365612 5 6 0 -1.752108 0.359360 -0.318984 6 6 0 1.036348 1.020173 -1.088190 7 1 0 -1.955803 1.415696 -0.124393 8 1 0 -1.996928 0.135338 -1.360682 9 1 0 -2.381378 -0.251023 0.334268 10 1 0 0.810599 0.800371 -2.135040 11 1 0 0.845073 2.079503 -0.897056 12 1 0 2.092416 0.809477 -0.899501 13 6 0 0.389438 0.378188 1.733635 14 1 0 0.195672 1.434816 1.936051 15 1 0 -0.230091 -0.231700 2.396359 16 1 0 1.442780 0.164165 1.932405 17 15 0 -0.000754 -0.000468 -0.001869 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096964 3.3090322 3.3072371 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6696679669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. SCF Done: E(RB3LYP) = -500.827064200 A.U. after 11 cycles Convg = 0.5299D-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 -0.000291745 -0.000024595 0.000096321 2 1 0.000046222 0.000016324 -0.000035029 3 1 -0.000076717 -0.000019072 0.000004993 4 1 0.000084005 -0.000034882 -0.000015547 5 6 0.000044240 -0.000262599 0.000105290 6 6 0.000054888 0.000015815 0.000131150 7 1 0.000023785 0.000011640 -0.000033076 8 1 -0.000075661 0.000071580 -0.000009788 9 1 0.000010458 -0.000049983 0.000013572 10 1 -0.000020651 -0.000036257 0.000046085 11 1 0.000020209 -0.000014313 0.000057068 12 1 -0.000028603 0.000022665 0.000035641 13 6 -0.000255353 -0.000464072 0.000765088 14 1 0.000057525 -0.000055593 -0.000015413 15 1 -0.000017791 -0.000021130 -0.000017903 16 1 -0.000063394 0.000086755 -0.000048369 17 15 0.000488585 0.000757717 -0.001080084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080084 RMS 0.000246891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000865037 RMS 0.000117024 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.14D-05 DEPred=-2.90D-06 R= 2.46D+01 SS= 1.41D+00 RLast= 6.30D-03 DXNew= 1.1987D+00 1.8914D-02 Trust test= 2.46D+01 RLast= 6.30D-03 DXMaxT set to 7.13D-01 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.01822 0.04614 0.04947 0.04949 0.04951 Eigenvalues --- 0.08501 0.08508 0.08510 0.08673 0.08709 Eigenvalues --- 0.08729 0.08731 0.08738 0.08741 0.09195 Eigenvalues --- 0.13995 0.15272 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16015 Eigenvalues --- 0.16132 0.16281 0.16425 0.20279 0.29321 Eigenvalues --- 0.31906 0.31915 0.31922 0.31926 0.31927 Eigenvalues --- 0.31927 0.31935 0.33266 0.34223 0.37089 Eigenvalues --- 0.37250 0.42365 0.45556 0.72211 0.72315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.30733887D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03107 -0.67376 -0.35731 Iteration 1 RMS(Cart)= 0.00309513 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06600 -0.00001 -0.00030 0.00013 -0.00017 2.06583 R2 2.06598 0.00003 -0.00030 0.00032 0.00002 2.06601 R3 2.06602 -0.00002 -0.00012 0.00006 -0.00006 2.06596 R4 3.43151 0.00024 0.00049 0.00064 0.00112 3.43263 R5 2.06595 0.00003 -0.00033 0.00029 -0.00004 2.06591 R6 2.06600 -0.00002 -0.00022 0.00002 -0.00020 2.06579 R7 2.06602 0.00001 -0.00020 0.00024 0.00004 2.06606 R8 3.43144 0.00022 0.00047 0.00058 0.00105 3.43249 R9 2.06592 0.00006 -0.00029 0.00046 0.00017 2.06609 R10 2.06603 0.00002 -0.00023 0.00028 0.00005 2.06608 R11 2.06601 0.00003 -0.00027 0.00030 0.00003 2.06604 R12 3.43150 0.00022 0.00051 0.00062 0.00113 3.43263 R13 2.06576 0.00005 -0.00092 0.00051 -0.00041 2.06535 R14 2.06576 0.00003 -0.00093 0.00035 -0.00058 2.06518 R15 2.06564 0.00011 -0.00106 0.00073 -0.00033 2.06531 R16 3.43681 -0.00087 -0.00411 -0.00261 -0.00672 3.43009 A1 1.90260 -0.00002 0.00148 -0.00012 0.00137 1.90397 A2 1.90270 0.00009 0.00124 0.00064 0.00187 1.90457 A3 1.91778 -0.00005 -0.00110 -0.00047 -0.00157 1.91621 A4 1.90292 -0.00001 0.00154 -0.00048 0.00106 1.90397 A5 1.91785 0.00013 -0.00056 0.00159 0.00103 1.91888 A6 1.91975 -0.00013 -0.00252 -0.00116 -0.00369 1.91606 A7 1.90272 0.00008 0.00124 0.00060 0.00184 1.90456 A8 1.90271 -0.00003 0.00139 -0.00037 0.00102 1.90373 A9 1.91781 -0.00001 -0.00108 -0.00004 -0.00112 1.91668 A10 1.90290 0.00001 0.00132 -0.00052 0.00079 1.90369 A11 1.91960 -0.00014 -0.00214 -0.00105 -0.00320 1.91640 A12 1.91788 0.00009 -0.00065 0.00138 0.00073 1.91860 A13 1.90296 -0.00003 0.00147 -0.00070 0.00077 1.90373 A14 1.90285 -0.00001 0.00108 -0.00084 0.00024 1.90308 A15 1.91974 -0.00004 -0.00242 -0.00030 -0.00272 1.91703 A16 1.90239 -0.00001 0.00130 -0.00001 0.00128 1.90368 A17 1.91782 0.00007 -0.00078 0.00108 0.00029 1.91811 A18 1.91784 0.00003 -0.00058 0.00075 0.00016 1.91800 A19 1.90346 0.00000 0.00142 -0.00058 0.00083 1.90429 A20 1.90328 0.00002 0.00128 0.00005 0.00133 1.90461 A21 1.91762 -0.00001 -0.00171 0.00021 -0.00151 1.91612 A22 1.90355 -0.00002 0.00136 -0.00094 0.00042 1.90397 A23 1.91853 -0.00003 -0.00087 0.00006 -0.00081 1.91772 A24 1.91719 0.00005 -0.00140 0.00118 -0.00022 1.91697 A25 1.91229 -0.00002 -0.00097 -0.00092 -0.00190 1.91038 A26 1.91185 -0.00006 -0.00185 -0.00136 -0.00322 1.90863 A27 1.90920 0.00003 0.00165 0.00100 0.00266 1.91185 A28 1.91240 -0.00007 -0.00087 -0.00123 -0.00211 1.91029 A29 1.90956 0.00002 0.00095 0.00057 0.00152 1.91108 A30 1.90850 0.00011 0.00111 0.00194 0.00306 1.91156 D1 -3.13990 -0.00006 -0.00194 -0.00142 -0.00335 3.13994 D2 1.04496 0.00007 0.00088 0.00150 0.00237 1.04734 D3 -1.04668 -0.00004 -0.00037 -0.00066 -0.00103 -1.04771 D4 -1.04648 -0.00004 -0.00115 -0.00086 -0.00201 -1.04848 D5 3.13838 0.00010 0.00167 0.00205 0.00372 -3.14109 D6 1.04673 -0.00001 0.00043 -0.00011 0.00032 1.04705 D7 1.04856 -0.00005 -0.00119 -0.00118 -0.00237 1.04619 D8 -1.04976 0.00008 0.00163 0.00173 0.00335 -1.04641 D9 -3.14141 -0.00003 0.00039 -0.00043 -0.00005 -3.14146 D10 3.13942 0.00006 0.00224 0.00148 0.00371 -3.14006 D11 -1.04577 -0.00007 -0.00118 -0.00152 -0.00270 -1.04847 D12 1.04642 0.00003 0.00024 0.00046 0.00069 1.04712 D13 -1.04910 0.00006 0.00174 0.00154 0.00328 -1.04582 D14 1.04890 -0.00007 -0.00167 -0.00146 -0.00313 1.04576 D15 3.14109 0.00003 -0.00026 0.00052 0.00026 3.14135 D16 1.04584 0.00004 0.00161 0.00110 0.00271 1.04854 D17 -3.13935 -0.00009 -0.00181 -0.00189 -0.00370 3.14013 D18 -1.04716 0.00001 -0.00040 0.00008 -0.00031 -1.04747 D19 1.04894 -0.00006 -0.00155 -0.00154 -0.00309 1.04585 D20 -1.04932 0.00005 0.00133 0.00118 0.00251 -1.04681 D21 3.14101 0.00000 0.00002 0.00005 0.00007 3.14108 D22 -3.13919 -0.00008 -0.00174 -0.00191 -0.00365 3.14035 D23 1.04574 0.00003 0.00114 0.00081 0.00195 1.04769 D24 -1.04711 -0.00002 -0.00017 -0.00032 -0.00050 -1.04760 D25 -1.04601 -0.00003 -0.00099 -0.00079 -0.00178 -1.04779 D26 3.13892 0.00008 0.00189 0.00194 0.00382 -3.14045 D27 1.04607 0.00003 0.00058 0.00080 0.00137 1.04744 D28 3.14061 0.00003 -0.00059 0.00057 -0.00002 3.14059 D29 -1.04769 0.00003 -0.00020 0.00041 0.00021 -1.04748 D30 1.04690 0.00002 -0.00001 0.00044 0.00043 1.04733 D31 -1.04777 0.00000 -0.00047 0.00002 -0.00044 -1.04822 D32 1.04711 0.00000 -0.00008 -0.00014 -0.00021 1.04690 D33 -3.14148 -0.00001 0.00012 -0.00011 0.00001 -3.14148 D34 1.04687 -0.00002 -0.00022 -0.00036 -0.00058 1.04629 D35 -3.14143 -0.00002 0.00017 -0.00052 -0.00035 3.14140 D36 -1.04684 -0.00003 0.00037 -0.00049 -0.00013 -1.04697 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.013947 0.001800 NO RMS Displacement 0.003101 0.001200 NO Predicted change in Energy=-9.378286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278750 1.334131 0.012043 2 1 0 -2.659341 2.358907 0.018942 3 1 0 -2.663006 0.815943 -0.870621 4 1 0 -2.626692 0.816787 0.910100 5 6 0 0.159806 -0.353640 -0.030475 6 6 0 0.158299 2.215896 1.450676 7 1 0 1.252865 -0.349327 -0.049393 8 1 0 -0.180774 -0.876535 0.867082 9 1 0 -0.210762 -0.881128 -0.913521 10 1 0 -0.182893 1.702000 2.353376 11 1 0 1.251460 2.231170 1.439778 12 1 0 -0.213247 3.244046 1.463600 13 6 0 0.107748 2.213088 -1.515041 14 1 0 1.200324 2.227504 -1.539066 15 1 0 -0.262889 1.698385 -2.404996 16 1 0 -0.264033 3.240823 -1.515680 17 15 0 -0.462693 1.352735 -0.022034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093189 0.000000 3 H 1.093283 1.781032 0.000000 4 H 1.093259 1.781393 1.781091 0.000000 5 C 2.965962 3.912536 3.168917 3.165304 0.000000 6 C 2.964183 3.163765 3.912551 3.163212 2.965861 7 H 3.912813 4.758629 4.167291 4.163101 1.093231 8 H 3.165381 4.163018 3.470673 2.975182 1.093170 9 H 3.168693 4.166876 2.982514 3.470624 1.093314 10 H 3.163824 3.466107 4.162957 2.973012 3.166361 11 H 3.912223 4.162866 4.760657 4.161863 3.167743 12 H 3.165611 2.975547 4.164804 3.467372 3.913410 13 C 2.966466 3.167199 3.169285 3.912560 2.965593 14 H 3.912545 4.164333 4.167091 4.757582 3.165570 15 H 3.168351 3.471994 2.982209 4.165890 3.166675 16 H 3.166780 2.978312 3.471486 4.164435 3.912242 17 P 1.816471 2.416468 2.418599 2.416403 1.816396 6 7 8 9 10 6 C 0.000000 7 H 3.166805 0.000000 8 H 3.165231 1.781346 0.000000 9 H 3.913719 1.780936 1.780861 0.000000 10 H 1.093329 3.470251 2.976226 4.164846 0.000000 11 H 1.093322 2.979362 3.469454 4.166834 1.781025 12 H 1.093300 4.165449 4.163662 4.761069 1.780598 13 C 2.966149 3.166289 3.911972 3.168193 3.912842 14 H 3.166150 2.976902 4.163176 3.470744 4.164198 15 H 3.912981 3.469798 4.164546 2.980118 4.759045 16 H 3.166719 4.164151 4.757848 4.166043 4.164631 17 P 1.816467 2.416797 2.416537 2.418339 2.417198 11 12 13 14 15 11 H 0.000000 12 H 1.780970 0.000000 13 C 3.168495 3.168315 0.000000 14 H 2.979284 3.470957 1.092935 0.000000 15 H 4.166461 4.166241 1.092845 1.780673 0.000000 16 H 3.471433 2.979715 1.092914 1.780927 1.780448 17 P 2.418029 2.417931 1.815125 2.415002 2.416175 16 17 16 H 0.000000 17 P 2.415641 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 1.054615 -0.001888 1.478474 2 1 0 1.574673 0.955902 1.563563 3 1 0 0.444487 -0.158091 2.372125 4 1 0 1.792778 -0.804932 1.404659 5 6 0 -0.858204 -1.595144 -0.133850 6 6 0 1.028058 0.260226 -1.473978 7 1 0 -1.494334 -1.600619 -1.022930 8 1 0 -0.126235 -2.403288 -0.212239 9 1 0 -1.479130 -1.760076 0.750788 10 1 0 1.766946 -0.541395 -1.556538 11 1 0 0.401221 0.262046 -2.369759 12 1 0 1.548574 1.218835 -1.400229 13 6 0 -1.223531 1.336059 0.129448 14 1 0 -1.860373 1.341858 -0.758756 15 1 0 -1.846009 1.185548 1.014985 16 1 0 -0.713427 2.299213 0.210620 17 15 0 -0.000987 0.000632 0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3126115 3.3106620 3.3093185 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7474869826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. SCF Done: E(RB3LYP) = -500.826999692 A.U. after 11 cycles Convg = 0.7009D-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 0.000509142 0.000027718 -0.000083803 2 1 -0.000276152 -0.000039151 0.000042470 3 1 -0.000064600 0.000024225 0.000066558 4 1 -0.000286027 0.000078568 -0.000046109 5 6 -0.000111494 0.000388620 -0.000062151 6 6 0.000003032 -0.000138818 -0.000136685 7 1 0.000021392 -0.000235412 0.000064905 8 1 0.000138248 -0.000208115 -0.000006078 9 1 0.000065089 -0.000046593 0.000048555 10 1 0.000092879 0.000069579 0.000007434 11 1 -0.000028524 0.000087830 0.000142389 12 1 0.000076596 0.000008204 0.000068941 13 6 -0.000061679 -0.000059363 0.000311461 14 1 0.000221764 0.000203311 -0.000256691 15 1 0.000031920 -0.000034620 -0.000325640 16 1 0.000041907 0.000252650 -0.000195660 17 15 -0.000373492 -0.000378634 0.000360104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509142 RMS 0.000183695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000628819 RMS 0.000150217 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= 6.45D-05 DEPred=-9.38D-06 R=-6.88D+00 Trust test=-6.88D+00 RLast= 1.77D-02 DXMaxT set to 3.56D-01 ITU= -1 1 0 1 1 0 1 0 Eigenvalues --- 0.04279 0.04708 0.04947 0.04950 0.04982 Eigenvalues --- 0.07141 0.08484 0.08501 0.08518 0.08691 Eigenvalues --- 0.08738 0.08739 0.08744 0.08748 0.08863 Eigenvalues --- 0.09237 0.15474 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16089 Eigenvalues --- 0.16229 0.16351 0.17513 0.21907 0.31077 Eigenvalues --- 0.31906 0.31916 0.31921 0.31926 0.31927 Eigenvalues --- 0.31927 0.32042 0.33067 0.34478 0.37237 Eigenvalues --- 0.37498 0.40591 0.44386 0.72210 0.72298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.94222910D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69961 0.32781 -0.27290 0.24548 Iteration 1 RMS(Cart)= 0.00147556 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06583 0.00006 0.00024 -0.00005 0.00020 2.06603 R2 2.06601 -0.00005 0.00015 -0.00020 -0.00005 2.06596 R3 2.06596 0.00002 0.00019 -0.00013 0.00006 2.06602 R4 3.43263 0.00012 -0.00058 0.00031 -0.00027 3.43237 R5 2.06591 0.00002 0.00017 -0.00006 0.00011 2.06602 R6 2.06579 0.00005 0.00024 -0.00007 0.00017 2.06596 R7 2.06606 -0.00004 0.00018 -0.00024 -0.00007 2.06600 R8 3.43249 0.00013 -0.00055 0.00031 -0.00024 3.43225 R9 2.06609 -0.00006 0.00009 -0.00017 -0.00009 2.06601 R10 2.06608 -0.00002 0.00018 -0.00021 -0.00002 2.06606 R11 2.06604 -0.00002 0.00014 -0.00013 0.00002 2.06605 R12 3.43263 0.00013 -0.00056 0.00029 -0.00027 3.43236 R13 2.06535 0.00023 0.00059 0.00001 0.00060 2.06595 R14 2.06518 0.00028 0.00061 0.00010 0.00072 2.06590 R15 2.06531 0.00022 0.00055 0.00008 0.00062 2.06593 R16 3.43009 0.00063 0.00277 -0.00067 0.00210 3.43219 A1 1.90397 -0.00017 -0.00091 -0.00029 -0.00120 1.90277 A2 1.90457 -0.00032 -0.00127 -0.00047 -0.00174 1.90284 A3 1.91621 0.00031 0.00091 0.00083 0.00174 1.91795 A4 1.90397 -0.00019 -0.00099 -0.00024 -0.00123 1.90275 A5 1.91888 0.00000 -0.00001 0.00002 0.00002 1.91890 A6 1.91606 0.00035 0.00221 0.00013 0.00234 1.91840 A7 1.90456 -0.00028 -0.00122 -0.00040 -0.00162 1.90294 A8 1.90373 -0.00015 -0.00086 -0.00016 -0.00102 1.90270 A9 1.91668 0.00027 0.00067 0.00084 0.00152 1.91820 A10 1.90369 -0.00015 -0.00105 0.00013 -0.00092 1.90276 A11 1.91640 0.00027 0.00209 -0.00024 0.00185 1.91826 A12 1.91860 0.00003 0.00031 -0.00017 0.00014 1.91875 A13 1.90373 -0.00014 -0.00088 -0.00011 -0.00099 1.90274 A14 1.90308 -0.00008 -0.00088 0.00038 -0.00049 1.90259 A15 1.91703 0.00010 0.00182 -0.00066 0.00116 1.91819 A16 1.90368 -0.00015 -0.00093 -0.00012 -0.00105 1.90263 A17 1.91811 0.00019 0.00034 0.00057 0.00091 1.91902 A18 1.91800 0.00008 0.00047 -0.00005 0.00042 1.91843 A19 1.90429 -0.00026 -0.00103 -0.00039 -0.00141 1.90288 A20 1.90461 -0.00030 -0.00124 -0.00034 -0.00158 1.90303 A21 1.91612 0.00038 0.00121 0.00088 0.00209 1.91821 A22 1.90397 -0.00019 -0.00100 -0.00008 -0.00108 1.90289 A23 1.91772 0.00013 0.00104 -0.00033 0.00071 1.91843 A24 1.91697 0.00023 0.00096 0.00025 0.00121 1.91818 A25 1.91038 0.00003 0.00078 -0.00013 0.00066 1.91104 A26 1.90863 0.00008 0.00120 0.00000 0.00120 1.90984 A27 1.91185 -0.00008 -0.00101 -0.00006 -0.00107 1.91078 A28 1.91029 -0.00005 0.00088 -0.00063 0.00025 1.91054 A29 1.91108 0.00004 -0.00073 0.00044 -0.00029 1.91079 A30 1.91156 -0.00002 -0.00113 0.00039 -0.00074 1.91081 D1 3.13994 0.00001 0.00139 -0.00038 0.00101 3.14094 D2 1.04734 0.00001 -0.00091 0.00048 -0.00043 1.04690 D3 -1.04771 0.00003 0.00036 0.00004 0.00039 -1.04732 D4 -1.04848 0.00000 0.00083 -0.00020 0.00063 -1.04786 D5 -3.14109 0.00000 -0.00147 0.00066 -0.00081 3.14129 D6 1.04705 0.00002 -0.00020 0.00021 0.00002 1.04707 D7 1.04619 -0.00001 0.00099 -0.00040 0.00059 1.04679 D8 -1.04641 -0.00001 -0.00131 0.00046 -0.00085 -1.04726 D9 -3.14146 0.00001 -0.00004 0.00002 -0.00002 -3.14148 D10 -3.14006 -0.00004 -0.00147 0.00035 -0.00112 -3.14117 D11 -1.04847 0.00004 0.00103 -0.00012 0.00091 -1.04756 D12 1.04712 0.00002 -0.00027 0.00024 -0.00002 1.04709 D13 -1.04582 -0.00005 -0.00124 0.00023 -0.00101 -1.04683 D14 1.04576 0.00004 0.00126 -0.00024 0.00102 1.04678 D15 3.14135 0.00001 -0.00004 0.00012 0.00008 3.14144 D16 1.04854 -0.00004 -0.00103 0.00013 -0.00090 1.04764 D17 3.14013 0.00004 0.00147 -0.00034 0.00113 3.14125 D18 -1.04747 0.00001 0.00017 0.00002 0.00019 -1.04728 D19 1.04585 0.00005 0.00111 -0.00008 0.00103 1.04688 D20 -1.04681 -0.00001 -0.00113 0.00047 -0.00066 -1.04746 D21 3.14108 -0.00001 -0.00008 0.00008 0.00000 3.14108 D22 3.14035 0.00004 0.00139 -0.00028 0.00111 3.14146 D23 1.04769 -0.00001 -0.00085 0.00027 -0.00058 1.04711 D24 -1.04760 -0.00002 0.00019 -0.00012 0.00008 -1.04753 D25 -1.04779 0.00003 0.00076 -0.00010 0.00065 -1.04713 D26 -3.14045 -0.00002 -0.00149 0.00044 -0.00104 -3.14148 D27 1.04744 -0.00003 -0.00044 0.00006 -0.00038 1.04706 D28 3.14059 -0.00001 0.00000 -0.00005 -0.00005 3.14054 D29 -1.04748 0.00001 -0.00010 0.00002 -0.00008 -1.04757 D30 1.04733 -0.00004 -0.00016 -0.00025 -0.00041 1.04692 D31 -1.04822 -0.00001 0.00014 -0.00018 -0.00004 -1.04825 D32 1.04690 0.00001 0.00004 -0.00011 -0.00007 1.04683 D33 -3.14148 -0.00004 -0.00002 -0.00038 -0.00040 3.14131 D34 1.04629 -0.00002 0.00016 -0.00033 -0.00017 1.04612 D35 3.14140 0.00000 0.00006 -0.00026 -0.00020 3.14120 D36 -1.04697 -0.00005 0.00000 -0.00053 -0.00053 -1.04750 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.006876 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-4.458316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279018 1.334186 0.011789 2 1 0 -2.661093 2.358525 0.018077 3 1 0 -2.662719 0.816201 -0.871206 4 1 0 -2.630331 0.817269 0.908817 5 6 0 0.159909 -0.353897 -0.029874 6 6 0 0.158958 2.215813 1.451062 7 1 0 1.253026 -0.350903 -0.049022 8 1 0 -0.179474 -0.878933 0.866997 9 1 0 -0.210416 -0.881260 -0.913054 10 1 0 -0.181049 1.703200 2.354883 11 1 0 1.252101 2.231547 1.440238 12 1 0 -0.211945 3.244204 1.464007 13 6 0 0.107426 2.213273 -1.514654 14 1 0 1.200253 2.229092 -1.540738 15 1 0 -0.262934 1.698891 -2.405376 16 1 0 -0.264202 3.241411 -1.516422 17 15 0 -0.463069 1.352166 -0.020753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093259 1.780334 0.000000 4 H 1.093290 1.780403 1.780318 0.000000 5 C 2.966434 3.913769 3.169258 3.168313 0.000000 6 C 2.965216 3.166465 3.913273 3.167031 2.965904 7 H 3.913893 4.760864 4.167874 4.166838 1.093289 8 H 3.168180 4.166561 3.472942 2.980864 1.093261 9 H 3.169014 4.167617 2.982769 3.472780 1.093279 10 H 3.166660 3.469976 4.165705 2.979087 3.167801 11 H 3.913378 4.165543 4.761490 4.166037 3.168380 12 H 3.167001 2.978836 4.165898 3.470855 3.913603 13 C 2.966132 3.167816 3.168523 3.913739 2.966090 14 H 3.913633 4.166131 4.167383 4.760980 3.168100 15 H 3.168642 3.472665 2.981909 4.167217 3.167924 16 H 3.167400 2.979809 3.471431 4.166151 3.913558 17 P 1.816330 2.417763 2.418468 2.418106 1.816270 6 7 8 9 10 6 C 0.000000 7 H 3.167849 0.000000 8 H 3.167511 1.780439 0.000000 9 H 3.913738 1.780307 1.780321 0.000000 10 H 1.093284 3.471983 2.980137 4.166498 0.000000 11 H 1.093309 2.981097 3.471757 4.167314 1.780349 12 H 1.093309 4.166556 4.166261 4.761289 1.780255 13 C 2.966165 3.167882 3.913606 3.168451 3.913657 14 H 3.167860 2.980667 4.166611 3.472501 4.166583 15 H 3.913734 3.471627 4.166601 2.981101 4.760965 16 H 3.168103 4.166529 4.760788 4.166937 4.166534 17 P 1.816327 2.417896 2.417918 2.418310 2.417934 11 12 13 14 15 11 H 0.000000 12 H 1.780301 0.000000 13 C 3.168912 3.168160 0.000000 14 H 2.981428 3.471779 1.093252 0.000000 15 H 4.167469 4.166859 1.093225 1.780345 0.000000 16 H 3.472872 2.980888 1.093243 1.780452 1.780340 17 P 2.418597 2.418136 1.816236 2.417849 2.417995 16 17 16 H 0.000000 17 P 2.417814 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 1.216632 0.252951 1.324588 2 1 0 1.952216 1.000636 1.016088 3 1 0 0.714226 0.600343 2.231298 4 1 0 1.732456 -0.686459 1.540731 5 6 0 -1.215753 -1.244051 0.523202 6 6 0 0.848907 -0.576008 -1.498550 7 1 0 -1.951681 -1.401866 -0.269757 8 1 0 -0.711734 -2.190723 0.735329 9 1 0 -1.731528 -0.904981 1.425569 10 1 0 1.363196 -1.519201 -1.295666 11 1 0 0.123768 -0.731223 -2.301922 12 1 0 1.582849 0.167843 -1.820016 13 6 0 -0.849546 1.567047 -0.349329 14 1 0 -1.583345 1.422933 -1.146807 15 1 0 -1.363643 1.920319 0.548470 16 1 0 -0.123831 2.321441 -0.664616 17 15 0 -0.000292 0.000087 0.000122 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3101972 3.3096037 3.3085716 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6960339566 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. SCF Done: E(RB3LYP) = -500.827024521 A.U. after 10 cycles Convg = 0.3369D-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 0.000070253 -0.000055334 -0.000024161 2 1 -0.000089681 -0.000034366 0.000009095 3 1 -0.000002732 0.000014877 -0.000046221 4 1 0.000038202 0.000011426 0.000005878 5 6 0.000051026 -0.000013347 -0.000025505 6 6 0.000026722 0.000056537 0.000030896 7 1 -0.000003207 -0.000021073 0.000036773 8 1 0.000048314 -0.000075539 0.000014353 9 1 0.000009383 0.000008398 -0.000006093 10 1 0.000001064 -0.000011029 -0.000009637 11 1 0.000001174 0.000018000 0.000007746 12 1 -0.000007176 -0.000021485 0.000002889 13 6 0.000036797 -0.000041321 0.000023134 14 1 -0.000012240 0.000022323 0.000000759 15 1 -0.000016324 -0.000016653 -0.000055987 16 1 0.000028698 0.000057972 -0.000036511 17 15 -0.000180270 0.000100612 0.000072590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180270 RMS 0.000044913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131493 RMS 0.000036086 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.48D-05 DEPred=-4.46D-06 R= 5.57D+00 SS= 1.41D+00 RLast= 8.14D-03 DXNew= 5.9937D-01 2.4423D-02 Trust test= 5.57D+00 RLast= 8.14D-03 DXMaxT set to 3.56D-01 ITU= 1 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.04109 0.04715 0.04945 0.04950 0.04986 Eigenvalues --- 0.08186 0.08501 0.08510 0.08657 0.08700 Eigenvalues --- 0.08731 0.08732 0.08734 0.08740 0.09108 Eigenvalues --- 0.12053 0.15300 0.15503 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16027 Eigenvalues --- 0.16206 0.16326 0.17848 0.21712 0.26353 Eigenvalues --- 0.31863 0.31914 0.31920 0.31921 0.31926 Eigenvalues --- 0.31926 0.32171 0.32859 0.35246 0.36949 Eigenvalues --- 0.37368 0.37908 0.43561 0.72282 0.72442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.68793175D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85996 0.07171 0.08107 -0.09161 0.07887 Iteration 1 RMS(Cart)= 0.00042775 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06603 0.00001 0.00005 0.00000 0.00005 2.06607 R2 2.06596 0.00002 0.00006 0.00001 0.00006 2.06602 R3 2.06602 -0.00002 0.00005 -0.00010 -0.00004 2.06597 R4 3.43237 -0.00002 -0.00012 0.00018 0.00007 3.43243 R5 2.06602 -0.00002 0.00004 -0.00007 -0.00003 2.06599 R6 2.06596 0.00004 0.00005 0.00007 0.00012 2.06608 R7 2.06600 0.00000 0.00007 -0.00006 0.00001 2.06600 R8 3.43225 0.00013 -0.00011 0.00037 0.00025 3.43251 R9 2.06601 -0.00001 0.00004 -0.00006 -0.00001 2.06599 R10 2.06606 0.00001 0.00006 -0.00003 0.00003 2.06608 R11 2.06605 -0.00002 0.00004 -0.00011 -0.00006 2.06599 R12 3.43236 0.00005 -0.00011 0.00026 0.00015 3.43251 R13 2.06595 -0.00001 0.00009 -0.00006 0.00003 2.06597 R14 2.06590 0.00006 0.00008 0.00013 0.00021 2.06610 R15 2.06593 0.00004 0.00008 0.00008 0.00016 2.06609 R16 3.43219 0.00008 0.00039 -0.00018 0.00021 3.43240 A1 1.90277 -0.00005 -0.00008 -0.00028 -0.00036 1.90241 A2 1.90284 -0.00004 -0.00011 -0.00022 -0.00033 1.90251 A3 1.91795 0.00013 0.00000 0.00083 0.00084 1.91879 A4 1.90275 0.00004 -0.00012 0.00027 0.00015 1.90290 A5 1.91890 -0.00001 0.00002 -0.00002 0.00000 1.91890 A6 1.91840 -0.00007 0.00027 -0.00058 -0.00031 1.91809 A7 1.90294 -0.00007 -0.00011 -0.00036 -0.00047 1.90246 A8 1.90270 0.00000 -0.00010 0.00002 -0.00008 1.90262 A9 1.91820 0.00003 -0.00003 0.00031 0.00028 1.91849 A10 1.90276 -0.00003 -0.00019 -0.00002 -0.00020 1.90256 A11 1.91826 0.00011 0.00032 0.00034 0.00066 1.91891 A12 1.91875 -0.00004 0.00010 -0.00030 -0.00020 1.91855 A13 1.90274 0.00000 -0.00012 0.00003 -0.00009 1.90265 A14 1.90259 0.00001 -0.00021 0.00025 0.00004 1.90263 A15 1.91819 -0.00002 0.00034 -0.00043 -0.00009 1.91810 A16 1.90263 -0.00001 -0.00011 0.00004 -0.00008 1.90255 A17 1.91902 0.00001 -0.00001 0.00016 0.00015 1.91917 A18 1.91843 0.00001 0.00010 -0.00003 0.00007 1.91849 A19 1.90288 -0.00001 -0.00011 -0.00006 -0.00016 1.90272 A20 1.90303 -0.00005 -0.00014 -0.00024 -0.00038 1.90265 A21 1.91821 -0.00001 0.00005 0.00003 0.00008 1.91829 A22 1.90289 -0.00003 -0.00016 -0.00003 -0.00019 1.90270 A23 1.91843 0.00001 0.00021 -0.00016 0.00005 1.91848 A24 1.91818 0.00008 0.00013 0.00046 0.00059 1.91877 A25 1.91104 -0.00002 0.00010 -0.00026 -0.00015 1.91089 A26 1.90984 0.00003 0.00012 0.00021 0.00033 1.91017 A27 1.91078 0.00003 -0.00009 0.00025 0.00015 1.91093 A28 1.91054 0.00001 0.00019 -0.00026 -0.00007 1.91047 A29 1.91079 -0.00003 -0.00015 -0.00014 -0.00029 1.91050 A30 1.91081 -0.00001 -0.00017 0.00020 0.00003 1.91084 D1 3.14094 0.00000 0.00020 -0.00024 -0.00004 3.14091 D2 1.04690 -0.00001 -0.00016 0.00010 -0.00006 1.04684 D3 -1.04732 -0.00003 0.00003 -0.00042 -0.00039 -1.04771 D4 -1.04786 0.00001 0.00012 -0.00008 0.00004 -1.04781 D5 3.14129 0.00000 -0.00025 0.00027 0.00002 3.14131 D6 1.04707 -0.00002 -0.00006 -0.00026 -0.00031 1.04676 D7 1.04679 0.00001 0.00017 -0.00013 0.00004 1.04682 D8 -1.04726 0.00000 -0.00020 0.00022 0.00002 -1.04724 D9 -3.14148 -0.00002 -0.00001 -0.00031 -0.00032 3.14139 D10 -3.14117 -0.00001 -0.00021 0.00015 -0.00006 -3.14123 D11 -1.04756 0.00002 0.00012 0.00009 0.00022 -1.04735 D12 1.04709 -0.00001 -0.00006 0.00009 0.00003 1.04712 D13 -1.04683 -0.00001 -0.00016 0.00011 -0.00005 -1.04688 D14 1.04678 0.00002 0.00017 0.00005 0.00022 1.04700 D15 3.14144 -0.00001 -0.00002 0.00005 0.00003 3.14147 D16 1.04764 0.00000 -0.00012 0.00011 -0.00001 1.04763 D17 3.14125 0.00002 0.00021 0.00006 0.00026 3.14152 D18 -1.04728 0.00000 0.00002 0.00006 0.00008 -1.04720 D19 1.04688 -0.00001 0.00012 -0.00015 -0.00003 1.04686 D20 -1.04746 0.00000 -0.00020 0.00019 0.00000 -1.04747 D21 3.14108 0.00003 -0.00002 0.00041 0.00038 3.14147 D22 3.14146 -0.00002 0.00018 -0.00029 -0.00010 3.14136 D23 1.04711 -0.00001 -0.00013 0.00006 -0.00008 1.04703 D24 -1.04753 0.00003 0.00004 0.00027 0.00031 -1.04722 D25 -1.04713 -0.00001 0.00010 -0.00016 -0.00006 -1.04720 D26 -3.14148 -0.00001 -0.00022 0.00018 -0.00004 -3.14152 D27 1.04706 0.00003 -0.00005 0.00039 0.00035 1.04741 D28 3.14054 0.00003 0.00000 0.00038 0.00038 3.14092 D29 -1.04757 0.00000 -0.00002 0.00012 0.00011 -1.04746 D30 1.04692 -0.00001 0.00002 -0.00016 -0.00014 1.04678 D31 -1.04825 0.00002 0.00004 0.00022 0.00026 -1.04800 D32 1.04683 -0.00001 0.00002 -0.00003 -0.00001 1.04681 D33 3.14131 -0.00002 0.00005 -0.00031 -0.00026 3.14105 D34 1.04612 0.00004 0.00006 0.00037 0.00043 1.04655 D35 3.14120 0.00001 0.00004 0.00012 0.00016 3.14136 D36 -1.04750 0.00000 0.00007 -0.00016 -0.00009 -1.04759 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002355 0.001800 NO RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-3.538394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279235 1.334155 0.011791 2 1 0 -2.662339 2.358134 0.018206 3 1 0 -2.662785 0.816146 -0.871297 4 1 0 -2.630218 0.817077 0.908827 5 6 0 0.159791 -0.353751 -0.029832 6 6 0 0.159105 2.216001 1.451233 7 1 0 1.252894 -0.351055 -0.048940 8 1 0 -0.179299 -0.879489 0.866813 9 1 0 -0.210565 -0.880854 -0.913158 10 1 0 -0.180792 1.703271 2.355021 11 1 0 1.252262 2.231718 1.440383 12 1 0 -0.211692 3.244392 1.464361 13 6 0 0.107535 2.213268 -1.514671 14 1 0 1.200378 2.228885 -1.540782 15 1 0 -0.262808 1.698766 -2.405465 16 1 0 -0.263559 3.241688 -1.517129 17 15 0 -0.463250 1.352431 -0.020589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093318 0.000000 3 H 1.093292 1.780153 0.000000 4 H 1.093267 1.780195 1.780423 0.000000 5 C 2.966413 3.914210 3.169173 3.167975 0.000000 6 C 2.965662 3.167698 3.913668 3.167256 2.966003 7 H 3.914020 4.761645 4.167874 4.166582 1.093273 8 H 3.168756 4.167472 3.473314 2.981125 1.093322 9 H 3.168784 4.167695 2.982440 3.472366 1.093282 10 H 3.167087 3.470969 4.166103 2.979347 3.167784 11 H 3.913818 4.166854 4.761860 4.166223 3.168545 12 H 3.167602 2.980350 4.166477 3.471274 3.913724 13 C 2.966411 3.169054 3.168682 3.913819 2.965984 14 H 3.913916 4.167461 4.167502 4.761014 3.167933 15 H 3.168919 3.473716 2.982043 4.167318 3.167815 16 H 3.168475 2.981957 3.472267 4.167143 3.913880 17 P 1.816366 2.418457 2.418524 2.417885 1.816403 6 7 8 9 10 6 C 0.000000 7 H 3.168070 0.000000 8 H 3.168299 1.780175 0.000000 9 H 3.913759 1.780244 1.780246 0.000000 10 H 1.093277 3.471994 2.980841 4.166484 0.000000 11 H 1.093324 2.981409 3.472457 4.167388 1.780299 12 H 1.093275 4.166813 4.167074 4.761329 1.780248 13 C 2.966354 3.167959 3.913934 3.168059 3.913789 14 H 3.168055 2.980678 4.166775 3.472053 4.166676 15 H 3.914034 3.471646 4.166795 2.980630 4.761195 16 H 3.168888 4.166895 4.761762 4.166887 4.167388 17 P 1.816408 2.418226 2.418590 2.418283 2.417932 11 12 13 14 15 11 H 0.000000 12 H 1.780237 0.000000 13 C 3.169083 3.168557 0.000000 14 H 2.981619 3.472187 1.093267 0.000000 15 H 4.167737 4.167388 1.093334 1.780341 0.000000 16 H 3.473418 2.981942 1.093328 1.780292 1.780379 17 P 2.418795 2.418237 1.816347 2.418020 2.418215 16 17 16 H 0.000000 17 P 2.418430 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 1.223373 0.655011 1.172011 2 1 0 1.779478 1.475588 0.710770 3 1 0 0.719616 1.026106 2.068562 4 1 0 1.924343 -0.133812 1.457722 5 6 0 -0.915536 -1.362268 0.777979 6 6 0 0.850792 -0.611812 -1.483454 7 1 0 -1.654131 -1.762216 0.078147 8 1 0 -0.225250 -2.161091 1.062128 9 1 0 -1.430862 -1.002054 1.672378 10 1 0 1.550309 -1.406303 -1.210118 11 1 0 0.121627 -1.008465 -2.195032 12 1 0 1.404624 0.202702 -1.957888 13 6 0 -1.158561 1.318950 -0.466638 14 1 0 -1.898058 0.932193 -1.172893 15 1 0 -1.675383 1.692340 0.421537 16 1 0 -0.615258 2.143649 -0.935742 17 15 0 -0.000098 0.000139 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3097268 3.3089564 3.3084122 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807197860 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -500.826957393 A.U. after 10 cycles Convg = 0.1321D-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 0.000162823 -0.000032459 -0.000063270 2 1 -0.000066601 0.000003316 0.000023201 3 1 0.000030977 -0.000001567 0.000020864 4 1 -0.000102490 -0.000045911 -0.000027361 5 6 -0.000012126 0.000026018 0.000015624 6 6 -0.000023586 -0.000048811 -0.000117585 7 1 0.000034401 -0.000039817 0.000017237 8 1 0.000001860 0.000021607 -0.000030180 9 1 0.000031975 -0.000063614 -0.000023340 10 1 0.000028348 0.000030370 0.000065069 11 1 -0.000051616 -0.000004337 0.000000273 12 1 0.000018299 -0.000007753 0.000048946 13 6 -0.000028020 -0.000036593 0.000061046 14 1 0.000016691 0.000030497 -0.000062518 15 1 0.000058062 0.000073703 -0.000022011 16 1 0.000015494 -0.000044006 -0.000016518 17 15 -0.000114491 0.000139357 0.000110523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162823 RMS 0.000055676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125061 RMS 0.000043803 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= 6.71D-05 DEPred=-3.54D-07 R=-1.90D+02 Trust test=-1.90D+02 RLast= 2.10D-03 DXMaxT set to 1.78D-01 ITU= -1 1 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.01696 0.03786 0.04721 0.04953 0.04980 Eigenvalues --- 0.05271 0.08497 0.08529 0.08658 0.08694 Eigenvalues --- 0.08729 0.08731 0.08735 0.08886 0.09105 Eigenvalues --- 0.10919 0.14683 0.15424 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16153 Eigenvalues --- 0.16262 0.17342 0.21417 0.26398 0.29451 Eigenvalues --- 0.31833 0.31917 0.31920 0.31922 0.31926 Eigenvalues --- 0.32172 0.32837 0.35472 0.35892 0.37309 Eigenvalues --- 0.37814 0.42445 0.66184 0.72000 0.75750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.72164915D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82530 0.41098 -0.27385 0.12811 -0.09055 Iteration 1 RMS(Cart)= 0.00070085 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06607 0.00003 0.00004 0.00009 0.00013 2.06620 R2 2.06602 -0.00004 -0.00003 0.00001 -0.00002 2.06600 R3 2.06597 0.00004 0.00004 0.00001 0.00005 2.06602 R4 3.43243 -0.00002 -0.00011 0.00010 -0.00001 3.43243 R5 2.06599 0.00003 0.00002 0.00002 0.00005 2.06603 R6 2.06608 -0.00003 0.00003 0.00001 0.00004 2.06612 R7 2.06600 0.00004 -0.00001 0.00012 0.00011 2.06611 R8 3.43251 0.00007 -0.00013 0.00040 0.00027 3.43277 R9 2.06599 0.00002 -0.00003 0.00009 0.00005 2.06605 R10 2.06608 -0.00004 -0.00001 -0.00005 -0.00006 2.06602 R11 2.06599 -0.00002 0.00001 -0.00010 -0.00009 2.06591 R12 3.43251 -0.00003 -0.00012 0.00019 0.00007 3.43258 R13 2.06597 0.00001 0.00013 -0.00007 0.00006 2.06604 R14 2.06610 -0.00003 0.00013 0.00001 0.00014 2.06625 R15 2.06609 -0.00005 0.00010 -0.00003 0.00006 2.06615 R16 3.43240 0.00006 0.00046 -0.00021 0.00025 3.43264 A1 1.90241 -0.00001 -0.00021 -0.00019 -0.00039 1.90201 A2 1.90251 -0.00008 -0.00041 -0.00018 -0.00058 1.90193 A3 1.91879 0.00007 0.00029 0.00085 0.00114 1.91993 A4 1.90290 -0.00006 -0.00031 0.00012 -0.00019 1.90271 A5 1.91890 -0.00006 -0.00004 -0.00024 -0.00028 1.91862 A6 1.91809 0.00013 0.00067 -0.00037 0.00029 1.91839 A7 1.90246 -0.00002 -0.00035 -0.00021 -0.00056 1.90190 A8 1.90262 -0.00005 -0.00022 -0.00007 -0.00028 1.90234 A9 1.91849 0.00006 0.00030 0.00026 0.00057 1.91905 A10 1.90256 -0.00002 -0.00020 -0.00012 -0.00033 1.90224 A11 1.91891 -0.00005 0.00040 -0.00005 0.00035 1.91926 A12 1.91855 0.00008 0.00005 0.00018 0.00023 1.91878 A13 1.90265 -0.00004 -0.00020 -0.00010 -0.00030 1.90235 A14 1.90263 -0.00006 -0.00014 -0.00005 -0.00019 1.90244 A15 1.91810 0.00011 0.00031 0.00016 0.00047 1.91857 A16 1.90255 -0.00002 -0.00024 0.00002 -0.00022 1.90234 A17 1.91917 -0.00006 0.00017 -0.00032 -0.00015 1.91902 A18 1.91849 0.00006 0.00010 0.00028 0.00038 1.91887 A19 1.90272 -0.00009 -0.00031 -0.00023 -0.00054 1.90218 A20 1.90265 -0.00004 -0.00035 -0.00016 -0.00051 1.90214 A21 1.91829 0.00009 0.00049 0.00002 0.00051 1.91880 A22 1.90270 -0.00005 -0.00023 -0.00023 -0.00047 1.90223 A23 1.91848 0.00009 0.00021 0.00026 0.00047 1.91895 A24 1.91877 -0.00001 0.00018 0.00033 0.00051 1.91928 A25 1.91089 -0.00004 0.00020 -0.00056 -0.00036 1.91053 A26 1.91017 0.00008 0.00022 0.00058 0.00080 1.91097 A27 1.91093 -0.00001 -0.00027 0.00036 0.00009 1.91103 A28 1.91047 -0.00003 0.00011 -0.00033 -0.00022 1.91025 A29 1.91050 0.00004 -0.00003 -0.00019 -0.00022 1.91028 A30 1.91084 -0.00003 -0.00023 0.00013 -0.00009 1.91075 D1 3.14091 -0.00001 0.00025 -0.00035 -0.00010 3.14081 D2 1.04684 0.00000 -0.00013 0.00003 -0.00010 1.04674 D3 -1.04771 0.00000 0.00018 -0.00071 -0.00053 -1.04824 D4 -1.04781 -0.00001 0.00015 -0.00020 -0.00005 -1.04786 D5 3.14131 0.00000 -0.00024 0.00019 -0.00005 3.14126 D6 1.04676 0.00000 0.00007 -0.00055 -0.00048 1.04628 D7 1.04682 -0.00004 0.00016 -0.00044 -0.00028 1.04654 D8 -1.04724 -0.00003 -0.00023 -0.00005 -0.00028 -1.04752 D9 3.14139 -0.00003 0.00008 -0.00079 -0.00071 3.14068 D10 -3.14123 -0.00001 -0.00025 0.00021 -0.00004 -3.14127 D11 -1.04735 0.00005 0.00021 0.00037 0.00058 -1.04677 D12 1.04712 0.00001 -0.00002 0.00022 0.00020 1.04732 D13 -1.04688 -0.00002 -0.00024 0.00008 -0.00015 -1.04703 D14 1.04700 0.00003 0.00022 0.00025 0.00047 1.04747 D15 3.14147 0.00000 -0.00001 0.00010 0.00008 3.14155 D16 1.04763 -0.00003 -0.00020 0.00001 -0.00019 1.04744 D17 3.14152 0.00003 0.00025 0.00018 0.00043 -3.14124 D18 -1.04720 -0.00001 0.00002 0.00002 0.00005 -1.04716 D19 1.04686 0.00001 0.00026 -0.00020 0.00005 1.04691 D20 -1.04747 0.00003 -0.00018 0.00033 0.00014 -1.04732 D21 3.14147 0.00002 -0.00007 0.00067 0.00060 -3.14112 D22 3.14136 -0.00001 0.00031 -0.00043 -0.00012 3.14124 D23 1.04703 0.00001 -0.00013 0.00010 -0.00003 1.04700 D24 -1.04722 0.00001 -0.00003 0.00045 0.00042 -1.04680 D25 -1.04720 -0.00003 0.00017 -0.00042 -0.00025 -1.04744 D26 -3.14152 -0.00001 -0.00026 0.00011 -0.00016 3.14151 D27 1.04741 -0.00001 -0.00016 0.00046 0.00030 1.04771 D28 3.14092 0.00004 -0.00013 0.00075 0.00063 3.14154 D29 -1.04746 0.00000 -0.00007 0.00018 0.00011 -1.04735 D30 1.04678 -0.00003 -0.00009 -0.00026 -0.00035 1.04643 D31 -1.04800 0.00004 -0.00008 0.00065 0.00057 -1.04742 D32 1.04681 0.00000 -0.00002 0.00007 0.00006 1.04687 D33 3.14105 -0.00003 -0.00004 -0.00036 -0.00040 3.14065 D34 1.04655 0.00003 -0.00011 0.00073 0.00062 1.04717 D35 3.14136 -0.00001 -0.00005 0.00015 0.00010 3.14146 D36 -1.04759 -0.00004 -0.00008 -0.00028 -0.00036 -1.04795 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003418 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-5.991164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279519 1.333924 0.011605 2 1 0 -2.664148 2.357404 0.018181 3 1 0 -2.662383 0.815906 -0.871762 4 1 0 -2.630873 0.816404 0.908270 5 6 0 0.159498 -0.353535 -0.029603 6 6 0 0.159533 2.216167 1.451377 7 1 0 1.252631 -0.351492 -0.048473 8 1 0 -0.179534 -0.879650 0.866867 9 1 0 -0.210705 -0.880810 -0.912963 10 1 0 -0.179726 1.703656 2.355564 11 1 0 1.252656 2.231614 1.439971 12 1 0 -0.210763 3.244683 1.465014 13 6 0 0.107553 2.213418 -1.514557 14 1 0 1.200419 2.229061 -1.541102 15 1 0 -0.262612 1.699193 -2.405679 16 1 0 -0.263068 3.242043 -1.517630 17 15 0 -0.463536 1.352799 -0.020308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093386 0.000000 3 H 1.093281 1.779949 0.000000 4 H 1.093292 1.779901 1.780312 0.000000 5 C 2.966146 3.914645 3.168570 3.167733 0.000000 6 C 2.966525 3.169727 3.914194 3.168700 2.965918 7 H 3.914119 4.762743 4.167489 4.166647 1.093298 8 H 3.168805 4.167984 3.473080 2.981170 1.093343 9 H 3.168575 4.168026 2.981823 3.471979 1.093340 10 H 3.168593 3.473197 4.167412 2.981610 3.167985 11 H 3.914376 4.168772 4.761919 4.167412 3.168224 12 H 3.169093 2.983234 4.167724 3.473245 3.913841 13 C 2.966613 3.170543 3.168402 3.914169 2.965980 14 H 3.914350 4.169258 4.167285 4.761704 3.168273 15 H 3.169321 3.475013 2.981945 4.167761 3.168217 16 H 3.169471 2.984373 3.472750 4.168359 3.914200 17 P 1.816362 2.419381 2.418297 2.418125 1.816545 6 7 8 9 10 6 C 0.000000 7 H 3.168168 0.000000 8 H 3.168706 1.779858 0.000000 9 H 3.913878 1.780133 1.780103 0.000000 10 H 1.093306 3.471984 2.981558 4.166976 0.000000 11 H 1.093292 2.981259 3.472691 4.167122 1.780103 12 H 1.093230 4.167091 4.167599 4.761772 1.780114 13 C 2.966391 3.168497 3.914163 3.168194 3.914106 14 H 3.168366 2.981598 4.167334 3.472338 4.167116 15 H 3.914377 3.472419 4.167360 2.981159 4.761966 16 H 3.169545 4.167645 4.762474 4.167287 4.168358 17 P 1.816445 2.418808 2.419001 2.418630 2.418349 11 12 13 14 15 11 H 0.000000 12 H 1.780037 0.000000 13 C 3.168727 3.169019 0.000000 14 H 2.981532 3.472702 1.093300 0.000000 15 H 4.167557 4.168152 1.093411 1.780088 0.000000 16 H 3.473585 2.983104 1.093361 1.780021 1.780173 17 P 2.418686 2.418532 1.816477 2.418553 2.418750 16 17 16 H 0.000000 17 P 2.418967 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 1.697032 0.567469 -0.313121 2 1 0 1.844973 0.732023 -1.383881 3 1 0 1.880765 1.504500 0.219308 4 1 0 2.410977 -0.184768 0.032869 5 6 0 -0.229084 -0.269825 1.781405 6 6 0 -0.292316 -1.556112 -0.890324 7 1 0 -1.248496 -0.612082 1.978789 8 1 0 0.475148 -1.026307 2.138042 9 1 0 -0.055178 0.662628 2.325169 10 1 0 0.411753 -2.319213 -0.547859 11 1 0 -1.312131 -1.904828 -0.706851 12 1 0 -0.156474 -1.402723 -1.964182 13 6 0 -1.175858 1.258332 -0.577703 14 1 0 -2.200233 0.923988 -0.392838 15 1 0 -1.007112 2.198655 -0.045855 16 1 0 -1.044990 1.427594 -1.649926 17 15 0 0.000157 0.000090 -0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089210 3.3086437 3.3080075 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6625711064 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. SCF Done: E(RB3LYP) = -500.827017712 A.U. after 10 cycles Convg = 0.7245D-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 -0.000176558 0.000028602 -0.000007441 2 1 0.000115962 -0.000012854 -0.000013359 3 1 0.000059952 -0.000059975 0.000021261 4 1 0.000012736 -0.000037918 -0.000008352 5 6 -0.000005163 -0.000080994 -0.000004865 6 6 -0.000037434 0.000037601 0.000034977 7 1 0.000017315 0.000087858 -0.000012938 8 1 -0.000048784 0.000085944 -0.000013306 9 1 -0.000018937 0.000028795 0.000014184 10 1 -0.000009220 0.000012453 0.000015022 11 1 -0.000005673 -0.000058541 -0.000035724 12 1 -0.000062977 0.000033417 -0.000027464 13 6 -0.000032707 0.000049960 -0.000120460 14 1 0.000013013 -0.000043282 0.000036661 15 1 0.000011899 0.000020584 0.000062911 16 1 -0.000036894 -0.000059526 0.000059843 17 15 0.000203470 -0.000032125 -0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203470 RMS 0.000058286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141302 RMS 0.000044109 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -6.03D-05 DEPred=-5.99D-07 R= 1.01D+02 SS= 1.41D+00 RLast= 3.24D-03 DXNew= 2.9968D-01 9.7172D-03 Trust test= 1.01D+02 RLast= 3.24D-03 DXMaxT set to 1.78D-01 ITU= 1 -1 1 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.03146 0.04434 0.04808 0.04954 0.05019 Eigenvalues --- 0.05606 0.08329 0.08525 0.08648 0.08668 Eigenvalues --- 0.08728 0.08729 0.08735 0.08894 0.09075 Eigenvalues --- 0.11152 0.15315 0.15585 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16163 0.16284 Eigenvalues --- 0.17298 0.18580 0.21664 0.28221 0.31082 Eigenvalues --- 0.31901 0.31917 0.31922 0.31925 0.32115 Eigenvalues --- 0.32577 0.34799 0.35144 0.36331 0.37068 Eigenvalues --- 0.38057 0.41840 0.55900 0.72491 0.72980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.69401187D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55849 0.02582 0.24983 0.10127 0.06459 Iteration 1 RMS(Cart)= 0.00046006 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06620 -0.00005 -0.00010 -0.00004 -0.00014 2.06606 R2 2.06600 -0.00002 -0.00001 -0.00001 -0.00002 2.06598 R3 2.06602 0.00001 -0.00001 -0.00001 -0.00001 2.06601 R4 3.43243 -0.00001 -0.00005 0.00007 0.00002 3.43245 R5 2.06603 0.00001 -0.00002 0.00001 -0.00001 2.06602 R6 2.06612 -0.00004 -0.00008 0.00000 -0.00008 2.06604 R7 2.06611 -0.00001 -0.00004 -0.00002 -0.00007 2.06605 R8 3.43277 -0.00013 -0.00025 0.00007 -0.00018 3.43259 R9 2.06605 0.00001 -0.00002 0.00000 -0.00001 2.06604 R10 2.06602 0.00000 0.00002 0.00001 0.00003 2.06605 R11 2.06591 0.00004 0.00006 0.00005 0.00011 2.06601 R12 3.43258 -0.00004 -0.00012 0.00009 -0.00003 3.43255 R13 2.06604 0.00001 -0.00011 0.00008 -0.00004 2.06600 R14 2.06625 -0.00007 -0.00023 0.00005 -0.00018 2.06607 R15 2.06615 -0.00004 -0.00018 0.00006 -0.00011 2.06604 R16 3.43264 -0.00006 -0.00011 0.00002 -0.00009 3.43256 A1 1.90201 0.00010 0.00043 0.00011 0.00054 1.90255 A2 1.90193 0.00007 0.00056 0.00000 0.00056 1.90249 A3 1.91993 -0.00014 -0.00104 0.00005 -0.00099 1.91894 A4 1.90271 0.00001 0.00016 -0.00001 0.00015 1.90286 A5 1.91862 -0.00005 0.00005 -0.00014 -0.00009 1.91853 A6 1.91839 0.00001 -0.00015 0.00000 -0.00016 1.91823 A7 1.90190 0.00010 0.00059 0.00004 0.00063 1.90254 A8 1.90234 0.00006 0.00026 0.00011 0.00038 1.90272 A9 1.91905 -0.00008 -0.00055 -0.00001 -0.00056 1.91849 A10 1.90224 0.00005 0.00033 -0.00001 0.00032 1.90256 A11 1.91926 -0.00011 -0.00053 0.00000 -0.00053 1.91873 A12 1.91878 -0.00002 -0.00009 -0.00013 -0.00022 1.91856 A13 1.90235 0.00002 0.00029 -0.00007 0.00022 1.90256 A14 1.90244 0.00001 0.00013 0.00002 0.00015 1.90260 A15 1.91857 0.00004 -0.00019 0.00008 -0.00011 1.91846 A16 1.90234 0.00007 0.00022 0.00017 0.00038 1.90272 A17 1.91902 -0.00009 -0.00016 -0.00014 -0.00030 1.91871 A18 1.91887 -0.00004 -0.00028 -0.00006 -0.00033 1.91854 A19 1.90218 0.00003 0.00049 -0.00008 0.00041 1.90258 A20 1.90214 0.00008 0.00056 -0.00003 0.00053 1.90267 A21 1.91880 -0.00005 -0.00051 0.00004 -0.00046 1.91834 A22 1.90223 0.00004 0.00044 -0.00005 0.00038 1.90261 A23 1.91895 0.00000 -0.00030 0.00007 -0.00022 1.91873 A24 1.91928 -0.00010 -0.00066 0.00004 -0.00062 1.91866 A25 1.91053 -0.00003 0.00024 -0.00020 0.00003 1.91056 A26 1.91097 -0.00001 -0.00048 0.00008 -0.00040 1.91056 A27 1.91103 0.00000 -0.00010 0.00002 -0.00007 1.91095 A28 1.91025 0.00004 0.00022 0.00006 0.00029 1.91053 A29 1.91028 0.00001 0.00017 -0.00001 0.00015 1.91043 A30 1.91075 -0.00001 -0.00005 0.00005 0.00001 1.91076 D1 3.14081 0.00002 0.00011 0.00006 0.00017 3.14098 D2 1.04674 0.00000 -0.00001 0.00006 0.00005 1.04679 D3 -1.04824 0.00001 0.00040 -0.00006 0.00033 -1.04791 D4 -1.04786 0.00002 0.00003 0.00013 0.00016 -1.04770 D5 3.14126 0.00000 -0.00009 0.00013 0.00004 3.14130 D6 1.04628 0.00002 0.00032 0.00001 0.00033 1.04660 D7 1.04654 0.00001 0.00016 0.00003 0.00019 1.04674 D8 -1.04752 -0.00001 0.00004 0.00003 0.00007 -1.04745 D9 3.14068 0.00001 0.00045 -0.00010 0.00036 3.14104 D10 -3.14127 0.00000 -0.00001 -0.00002 -0.00003 -3.14130 D11 -1.04677 -0.00001 -0.00032 -0.00001 -0.00033 -1.04710 D12 1.04732 0.00001 -0.00014 0.00009 -0.00005 1.04727 D13 -1.04703 0.00001 0.00004 0.00003 0.00007 -1.04696 D14 1.04747 0.00000 -0.00026 0.00004 -0.00023 1.04724 D15 3.14155 0.00001 -0.00008 0.00013 0.00005 -3.14158 D16 1.04744 -0.00001 0.00006 -0.00007 -0.00001 1.04744 D17 -3.14124 -0.00002 -0.00025 -0.00006 -0.00030 -3.14154 D18 -1.04716 0.00000 -0.00006 0.00004 -0.00003 -1.04718 D19 1.04691 0.00000 0.00001 -0.00005 -0.00004 1.04687 D20 -1.04732 0.00002 -0.00012 0.00011 -0.00001 -1.04733 D21 -3.14112 -0.00001 -0.00043 0.00006 -0.00037 -3.14149 D22 3.14124 -0.00001 0.00015 -0.00017 -0.00003 3.14121 D23 1.04700 0.00001 0.00002 -0.00001 0.00001 1.04701 D24 -1.04680 -0.00002 -0.00030 -0.00006 -0.00036 -1.04716 D25 -1.04744 -0.00001 0.00014 -0.00009 0.00005 -1.04739 D26 3.14151 0.00001 0.00001 0.00007 0.00008 3.14159 D27 1.04771 -0.00002 -0.00030 0.00002 -0.00029 1.04743 D28 3.14154 0.00001 -0.00042 0.00020 -0.00022 3.14132 D29 -1.04735 -0.00002 -0.00009 -0.00004 -0.00013 -1.04748 D30 1.04643 0.00002 0.00025 0.00006 0.00031 1.04674 D31 -1.04742 0.00001 -0.00033 0.00018 -0.00015 -1.04757 D32 1.04687 -0.00001 0.00001 -0.00007 -0.00006 1.04681 D33 3.14065 0.00003 0.00035 0.00003 0.00039 3.14103 D34 1.04717 0.00000 -0.00039 0.00018 -0.00020 1.04697 D35 3.14146 -0.00002 -0.00005 -0.00006 -0.00012 3.14135 D36 -1.04795 0.00002 0.00029 0.00004 0.00033 -1.04762 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-8.104837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279314 1.333898 0.011698 2 1 0 -2.662799 2.357729 0.018118 3 1 0 -2.662230 0.815763 -0.871564 4 1 0 -2.630462 0.816567 0.908545 5 6 0 0.159551 -0.353712 -0.029772 6 6 0 0.159303 2.216171 1.451307 7 1 0 1.252675 -0.351141 -0.048792 8 1 0 -0.179743 -0.879324 0.866841 9 1 0 -0.210897 -0.880747 -0.913127 10 1 0 -0.180210 1.703681 2.355402 11 1 0 1.252442 2.231535 1.439890 12 1 0 -0.211332 3.244631 1.464447 13 6 0 0.107555 2.213370 -1.514587 14 1 0 1.200412 2.228883 -1.540768 15 1 0 -0.262757 1.699108 -2.405511 16 1 0 -0.263452 3.241794 -1.516943 17 15 0 -0.463321 1.352578 -0.020413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093312 0.000000 3 H 1.093271 1.780223 0.000000 4 H 1.093284 1.780192 1.780392 0.000000 5 C 2.966110 3.914060 3.168396 3.167675 0.000000 6 C 2.966097 3.168332 3.913812 3.168007 2.966124 7 H 3.913817 4.761658 4.167145 4.166388 1.093292 8 H 3.168251 4.167061 3.472478 2.980572 1.093299 9 H 3.168328 4.167345 2.981427 3.471838 1.093305 10 H 3.167952 3.471875 4.166789 2.980621 3.168178 11 H 3.913922 4.167310 4.761501 4.166702 3.168251 12 H 3.168269 2.981300 4.166923 3.472278 3.913862 13 C 2.966506 3.169366 3.168358 3.913996 2.966022 14 H 3.914031 4.167868 4.167103 4.761236 3.168011 15 H 3.169035 3.473897 2.981739 4.167478 3.168052 16 H 3.168676 2.982423 3.472215 4.167427 3.913857 17 P 1.816373 2.418577 2.418229 2.418009 1.816447 6 7 8 9 10 6 C 0.000000 7 H 3.168099 0.000000 8 H 3.168382 1.780220 0.000000 9 H 3.913886 1.780337 1.780241 0.000000 10 H 1.093300 3.472117 2.981229 4.166952 0.000000 11 H 1.093307 2.981005 3.472316 4.167055 1.780248 12 H 1.093286 4.166868 4.167150 4.761471 1.780252 13 C 2.966346 3.168055 3.913884 3.168079 3.914001 14 H 3.168056 2.980813 4.166816 3.472107 4.166784 15 H 3.914145 3.471913 4.166952 2.980865 4.761631 16 H 3.168774 4.166929 4.761622 4.166858 4.167466 17 P 1.816428 2.418286 2.418474 2.418346 2.418247 11 12 13 14 15 11 H 0.000000 12 H 1.780338 0.000000 13 C 3.168601 3.168569 0.000000 14 H 2.981113 3.472187 1.093281 0.000000 15 H 4.167303 4.167477 1.093317 1.780255 0.000000 16 H 3.472955 2.981846 1.093302 1.780297 1.780291 17 P 2.418448 2.418300 1.816430 2.418140 2.418472 16 17 16 H 0.000000 17 P 2.418406 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 1.176672 1.153858 -0.763889 2 1 0 1.435592 0.811424 -1.769389 3 1 0 0.731476 2.150143 -0.830642 4 1 0 2.087252 1.210027 -0.161427 5 6 0 -0.420177 0.580380 1.669012 6 6 0 0.751574 -1.650340 0.104154 7 1 0 -1.128319 -0.109380 2.135975 8 1 0 0.482616 0.633824 2.283351 9 1 0 -0.873448 1.573828 1.614964 10 1 0 1.660425 -1.608106 0.710378 11 1 0 0.049432 -2.351334 0.563419 12 1 0 1.007585 -2.007092 -0.897075 13 6 0 -1.508092 -0.083905 -1.009131 14 1 0 -2.221465 -0.777179 -0.555553 15 1 0 -1.967167 0.906078 -1.076401 16 1 0 -1.263822 -0.432396 -2.016204 17 15 0 -0.000001 0.000014 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093120 3.3087980 3.3086208 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6765685799 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=48931764. SCF Done: E(RB3LYP) = -500.827028945 A.U. after 10 cycles Convg = 0.7068D-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 0.000019066 0.000081075 -0.000006467 2 1 0.000009036 -0.000003739 0.000005024 3 1 -0.000024914 -0.000033021 0.000011778 4 1 -0.000030583 -0.000034064 -0.000012587 5 6 -0.000047050 -0.000070499 0.000019697 6 6 -0.000033039 0.000015920 0.000065545 7 1 0.000005171 -0.000019155 -0.000021488 8 1 0.000002173 0.000029339 0.000025487 9 1 0.000013304 0.000029431 -0.000025786 10 1 0.000013995 -0.000043550 -0.000058042 11 1 -0.000016150 0.000034883 0.000001006 12 1 0.000001821 0.000023886 -0.000034023 13 6 0.000002122 0.000024739 0.000007977 14 1 0.000001040 0.000009735 -0.000021268 15 1 0.000006714 -0.000060991 0.000068746 16 1 0.000010410 0.000008854 0.000042826 17 15 0.000066885 0.000007158 -0.000068425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081075 RMS 0.000033756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115201 RMS 0.000028556 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.12D-05 DEPred=-8.10D-08 R= 1.39D+02 SS= 1.41D+00 RLast= 2.56D-03 DXNew= 2.9968D-01 7.6940D-03 Trust test= 1.39D+02 RLast= 2.56D-03 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.03301 0.04108 0.04594 0.04987 0.05030 Eigenvalues --- 0.05535 0.06611 0.08542 0.08666 0.08669 Eigenvalues --- 0.08729 0.08732 0.08836 0.08892 0.08987 Eigenvalues --- 0.10230 0.13923 0.14831 0.15658 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16060 0.16191 Eigenvalues --- 0.17258 0.18985 0.22168 0.27119 0.30812 Eigenvalues --- 0.31672 0.31897 0.31918 0.31925 0.32023 Eigenvalues --- 0.32900 0.34297 0.35392 0.35970 0.36978 Eigenvalues --- 0.38460 0.45605 0.49440 0.72227 0.74051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.75588148D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27145 0.34454 0.02377 0.29484 0.06541 Iteration 1 RMS(Cart)= 0.00014668 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06606 -0.00001 0.00002 -0.00005 -0.00003 2.06603 R2 2.06598 0.00001 0.00000 0.00000 0.00000 2.06598 R3 2.06601 0.00002 0.00000 0.00002 0.00002 2.06603 R4 3.43245 0.00003 -0.00002 0.00009 0.00007 3.43252 R5 2.06602 0.00001 -0.00001 0.00001 0.00001 2.06603 R6 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06603 R7 2.06605 0.00000 0.00001 -0.00001 0.00000 2.06605 R8 3.43259 0.00002 -0.00004 0.00012 0.00008 3.43266 R9 2.06604 -0.00003 0.00000 -0.00004 -0.00004 2.06600 R10 2.06605 -0.00001 -0.00001 -0.00002 -0.00002 2.06603 R11 2.06601 0.00002 -0.00002 0.00005 0.00003 2.06604 R12 3.43255 -0.00002 -0.00004 0.00010 0.00006 3.43261 R13 2.06600 0.00000 -0.00005 0.00006 0.00001 2.06601 R14 2.06607 -0.00003 -0.00005 0.00001 -0.00003 2.06604 R15 2.06604 0.00001 -0.00004 0.00004 0.00000 2.06604 R16 3.43256 -0.00008 -0.00024 0.00015 -0.00009 3.43247 A1 1.90255 0.00000 -0.00003 0.00015 0.00012 1.90267 A2 1.90249 0.00000 0.00005 -0.00002 0.00003 1.90252 A3 1.91894 -0.00001 -0.00013 0.00012 -0.00001 1.91893 A4 1.90286 -0.00005 -0.00001 -0.00010 -0.00011 1.90275 A5 1.91853 0.00003 0.00017 -0.00023 -0.00005 1.91847 A6 1.91823 0.00003 -0.00004 0.00007 0.00003 1.91826 A7 1.90254 0.00001 0.00003 0.00004 0.00007 1.90261 A8 1.90272 -0.00001 -0.00007 0.00010 0.00003 1.90274 A9 1.91849 0.00003 -0.00001 0.00004 0.00003 1.91852 A10 1.90256 0.00005 0.00003 0.00011 0.00013 1.90269 A11 1.91873 -0.00003 -0.00011 -0.00003 -0.00013 1.91860 A12 1.91856 -0.00004 0.00013 -0.00026 -0.00012 1.91844 A13 1.90256 0.00002 0.00005 -0.00002 0.00004 1.90260 A14 1.90260 0.00006 -0.00002 0.00018 0.00016 1.90275 A15 1.91846 -0.00007 -0.00015 0.00002 -0.00012 1.91834 A16 1.90272 -0.00001 -0.00010 0.00016 0.00006 1.90278 A17 1.91871 0.00004 0.00017 -0.00022 -0.00006 1.91866 A18 1.91854 -0.00003 0.00004 -0.00011 -0.00007 1.91847 A19 1.90258 0.00002 0.00006 -0.00006 0.00000 1.90259 A20 1.90267 -0.00001 0.00005 -0.00003 0.00002 1.90269 A21 1.91834 0.00006 -0.00002 0.00013 0.00011 1.91845 A22 1.90261 0.00008 0.00004 0.00013 0.00017 1.90278 A23 1.91873 -0.00012 -0.00009 -0.00012 -0.00021 1.91853 A24 1.91866 -0.00003 -0.00004 -0.00005 -0.00009 1.91857 A25 1.91056 -0.00002 0.00013 -0.00031 -0.00018 1.91038 A26 1.91056 -0.00002 -0.00021 0.00016 -0.00005 1.91051 A27 1.91095 0.00002 0.00003 0.00003 0.00007 1.91102 A28 1.91053 0.00004 -0.00011 0.00024 0.00013 1.91066 A29 1.91043 0.00000 0.00010 -0.00006 0.00004 1.91047 A30 1.91076 -0.00001 0.00007 -0.00006 0.00001 1.91076 D1 3.14098 0.00000 -0.00014 0.00012 -0.00002 3.14095 D2 1.04679 -0.00002 0.00005 -0.00009 -0.00004 1.04676 D3 -1.04791 0.00000 0.00008 -0.00013 -0.00005 -1.04796 D4 -1.04770 0.00002 -0.00016 0.00024 0.00008 -1.04762 D5 3.14130 0.00000 0.00003 0.00003 0.00007 3.14137 D6 1.04660 0.00002 0.00006 -0.00001 0.00005 1.04665 D7 1.04674 0.00000 -0.00009 0.00002 -0.00007 1.04667 D8 -1.04745 -0.00003 0.00010 -0.00019 -0.00008 -1.04753 D9 3.14104 -0.00001 0.00013 -0.00023 -0.00010 3.14094 D10 -3.14130 0.00000 0.00013 -0.00012 0.00001 -3.14129 D11 -1.04710 -0.00002 -0.00012 0.00003 -0.00009 -1.04719 D12 1.04727 -0.00001 -0.00005 0.00006 0.00002 1.04728 D13 -1.04696 0.00000 0.00009 -0.00006 0.00003 -1.04694 D14 1.04724 -0.00001 -0.00016 0.00009 -0.00007 1.04717 D15 -3.14158 0.00000 -0.00008 0.00012 0.00004 -3.14155 D16 1.04744 0.00001 0.00014 -0.00011 0.00003 1.04747 D17 -3.14154 0.00000 -0.00011 0.00004 -0.00007 3.14157 D18 -1.04718 0.00001 -0.00004 0.00008 0.00004 -1.04714 D19 1.04687 0.00001 -0.00005 0.00009 0.00004 1.04691 D20 -1.04733 0.00003 -0.00001 0.00022 0.00021 -1.04711 D21 -3.14149 0.00001 -0.00010 0.00019 0.00009 -3.14140 D22 3.14121 0.00001 0.00003 -0.00006 -0.00003 3.14118 D23 1.04701 0.00002 0.00007 0.00008 0.00015 1.04716 D24 -1.04716 0.00001 -0.00002 0.00004 0.00002 -1.04713 D25 -1.04739 0.00000 0.00004 -0.00008 -0.00004 -1.04743 D26 3.14159 0.00001 0.00008 0.00006 0.00014 -3.14146 D27 1.04743 0.00000 -0.00001 0.00002 0.00002 1.04744 D28 3.14132 0.00000 -0.00021 0.00032 0.00010 3.14143 D29 -1.04748 -0.00001 0.00002 -0.00008 -0.00006 -1.04754 D30 1.04674 0.00003 -0.00002 0.00014 0.00012 1.04686 D31 -1.04757 -0.00001 -0.00020 0.00025 0.00005 -1.04752 D32 1.04681 -0.00003 0.00003 -0.00015 -0.00012 1.04669 D33 3.14103 0.00002 -0.00001 0.00007 0.00007 3.14110 D34 1.04697 -0.00001 -0.00023 0.00030 0.00007 1.04704 D35 3.14135 -0.00002 0.00000 -0.00009 -0.00009 3.14125 D36 -1.04762 0.00002 -0.00004 0.00013 0.00009 -1.04753 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.147840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0083 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0045 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9473 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0256 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9236 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9066 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.0074 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.0176 -DE/DX = 0.0 ! ! A9 A(7,5,17) 109.9216 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0084 -DE/DX = 0.0 ! ! A11 A(8,5,17) 109.9353 -DE/DX = 0.0 ! ! A12 A(9,5,17) 109.9255 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0089 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.0108 -DE/DX = 0.0001 ! ! A15 A(10,6,17) 109.9197 -DE/DX = -0.0001 ! ! A16 A(11,6,12) 109.018 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.9343 -DE/DX = 0.0 ! ! A18 A(12,6,17) 109.9243 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.01 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.015 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9126 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 109.0118 -DE/DX = 0.0001 ! ! A23 A(15,13,17) 109.9353 -DE/DX = -0.0001 ! ! A24 A(16,13,17) 109.9313 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4671 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4672 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4895 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4654 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4597 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4783 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9648 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 59.9768 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0406 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0287 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 179.9833 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9659 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9736 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -60.0143 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9682 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) -179.9833 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -59.9942 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 60.0039 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -59.9866 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0024 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) -179.9995 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 60.0137 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) 180.0027 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -59.9992 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 59.9815 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0075 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) -179.9942 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 179.9781 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 59.9891 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -59.9977 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.0112 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) -180.0002 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 60.0131 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9845 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0164 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 59.9738 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0214 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9778 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) 179.968 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9867 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9859 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -60.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279314 1.333898 0.011698 2 1 0 -2.662799 2.357729 0.018118 3 1 0 -2.662230 0.815763 -0.871564 4 1 0 -2.630462 0.816567 0.908545 5 6 0 0.159551 -0.353712 -0.029772 6 6 0 0.159303 2.216171 1.451307 7 1 0 1.252675 -0.351141 -0.048792 8 1 0 -0.179743 -0.879324 0.866841 9 1 0 -0.210897 -0.880747 -0.913127 10 1 0 -0.180210 1.703681 2.355402 11 1 0 1.252442 2.231535 1.439890 12 1 0 -0.211332 3.244631 1.464447 13 6 0 0.107555 2.213370 -1.514587 14 1 0 1.200412 2.228883 -1.540768 15 1 0 -0.262757 1.699108 -2.405511 16 1 0 -0.263452 3.241794 -1.516943 17 15 0 -0.463321 1.352578 -0.020413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093312 0.000000 3 H 1.093271 1.780223 0.000000 4 H 1.093284 1.780192 1.780392 0.000000 5 C 2.966110 3.914060 3.168396 3.167675 0.000000 6 C 2.966097 3.168332 3.913812 3.168007 2.966124 7 H 3.913817 4.761658 4.167145 4.166388 1.093292 8 H 3.168251 4.167061 3.472478 2.980572 1.093299 9 H 3.168328 4.167345 2.981427 3.471838 1.093305 10 H 3.167952 3.471875 4.166789 2.980621 3.168178 11 H 3.913922 4.167310 4.761501 4.166702 3.168251 12 H 3.168269 2.981300 4.166923 3.472278 3.913862 13 C 2.966506 3.169366 3.168358 3.913996 2.966022 14 H 3.914031 4.167868 4.167103 4.761236 3.168011 15 H 3.169035 3.473897 2.981739 4.167478 3.168052 16 H 3.168676 2.982423 3.472215 4.167427 3.913857 17 P 1.816373 2.418577 2.418229 2.418009 1.816447 6 7 8 9 10 6 C 0.000000 7 H 3.168099 0.000000 8 H 3.168382 1.780220 0.000000 9 H 3.913886 1.780337 1.780241 0.000000 10 H 1.093300 3.472117 2.981229 4.166952 0.000000 11 H 1.093307 2.981005 3.472316 4.167055 1.780248 12 H 1.093286 4.166868 4.167150 4.761471 1.780252 13 C 2.966346 3.168055 3.913884 3.168079 3.914001 14 H 3.168056 2.980813 4.166816 3.472107 4.166784 15 H 3.914145 3.471913 4.166952 2.980865 4.761631 16 H 3.168774 4.166929 4.761622 4.166858 4.167466 17 P 1.816428 2.418286 2.418474 2.418346 2.418247 11 12 13 14 15 11 H 0.000000 12 H 1.780338 0.000000 13 C 3.168601 3.168569 0.000000 14 H 2.981113 3.472187 1.093281 0.000000 15 H 4.167303 4.167477 1.093317 1.780255 0.000000 16 H 3.472955 2.981846 1.093302 1.780297 1.780291 17 P 2.418448 2.418300 1.816430 2.418140 2.418472 16 17 16 H 0.000000 17 P 2.418406 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 1.176672 1.153858 -0.763889 2 1 0 1.435592 0.811424 -1.769389 3 1 0 0.731476 2.150143 -0.830642 4 1 0 2.087252 1.210027 -0.161427 5 6 0 -0.420177 0.580380 1.669012 6 6 0 0.751573 -1.650340 0.104154 7 1 0 -1.128319 -0.109380 2.135975 8 1 0 0.482616 0.633824 2.283351 9 1 0 -0.873448 1.573828 1.614964 10 1 0 1.660425 -1.608106 0.710378 11 1 0 0.049432 -2.351334 0.563419 12 1 0 1.007585 -2.007092 -0.897075 13 6 0 -1.508092 -0.083905 -1.009131 14 1 0 -2.221465 -0.777179 -0.555553 15 1 0 -1.967167 0.906078 -1.076401 16 1 0 -1.263822 -0.432396 -2.016204 17 15 0 -0.000001 0.000014 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093120 3.3087980 3.3086208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89087 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60227 -0.60226 -0.57878 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53929 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11009 -0.11004 -0.11002 -0.10154 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04126 -0.03826 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00636 0.00637 0.00638 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19720 0.19723 0.19725 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43575 0.43577 0.43581 Alpha virt. eigenvalues -- 0.46734 0.46738 0.46741 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56968 0.57680 0.57692 0.57694 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68549 0.69735 0.69737 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71616 0.71619 0.71621 0.74108 Alpha virt. eigenvalues -- 0.74111 0.81612 0.81615 0.81617 1.09557 Alpha virt. eigenvalues -- 1.09570 1.09582 1.22824 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30725 1.50561 1.50579 Alpha virt. eigenvalues -- 1.50590 1.75109 1.85230 1.85230 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87429 1.87433 1.88004 1.88004 Alpha virt. eigenvalues -- 1.88007 1.93270 1.93271 1.93273 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96539 2.14681 2.14682 2.14685 Alpha virt. eigenvalues -- 2.19105 2.19110 2.19112 2.19408 2.19412 Alpha virt. eigenvalues -- 2.41961 2.47504 2.47505 2.47507 2.61134 Alpha virt. eigenvalues -- 2.61137 2.65364 2.65365 2.65370 2.67382 Alpha virt. eigenvalues -- 2.67387 2.67391 2.95827 3.00653 3.00654 Alpha virt. eigenvalues -- 3.00657 3.22457 3.22459 3.22460 3.24332 Alpha virt. eigenvalues -- 3.24333 3.25155 3.25156 3.25159 3.34974 Alpha virt. eigenvalues -- 4.26250 4.27340 4.27341 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135718 0.377519 0.377525 0.377505 -0.032263 -0.032275 2 H 0.377519 0.484017 -0.016359 -0.016367 0.001668 -0.001795 3 H 0.377525 -0.016359 0.484040 -0.016348 -0.001794 0.001669 4 H 0.377505 -0.016367 -0.016348 0.484078 -0.001799 -0.001796 5 C -0.032263 0.001668 -0.001794 -0.001799 5.135717 -0.032266 6 C -0.032275 -0.001795 0.001669 -0.001796 -0.032266 5.135699 7 H 0.001668 -0.000029 0.000006 0.000006 0.377507 -0.001795 8 H -0.001797 0.000006 -0.000137 0.000786 0.377514 -0.001795 9 H -0.001793 0.000006 0.000785 -0.000137 0.377518 0.001668 10 H -0.001797 -0.000138 0.000006 0.000786 -0.001796 0.377512 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001794 0.377511 12 H -0.001793 0.000785 0.000006 -0.000137 0.001669 0.377513 13 C -0.032255 -0.001791 -0.001795 0.001668 -0.032273 -0.032254 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 -0.001798 15 H -0.001792 -0.000137 0.000784 0.000006 -0.001795 0.001667 16 H -0.001792 0.000783 -0.000137 0.000006 0.001668 -0.001792 17 P 0.345257 -0.021422 -0.021448 -0.021446 0.345287 0.345273 7 8 9 10 11 12 1 C 0.001668 -0.001797 -0.001793 -0.001797 0.001668 -0.001793 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000786 -0.000137 0.000786 0.000006 -0.000137 5 C 0.377507 0.377514 0.377518 -0.001796 -0.001794 0.001669 6 C -0.001795 -0.001795 0.001668 0.377512 0.377511 0.377513 7 H 0.484082 -0.016366 -0.016356 -0.000137 0.000785 0.000006 8 H -0.016366 0.484067 -0.016363 0.000785 -0.000137 0.000006 9 H -0.016356 -0.016363 0.484074 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484070 -0.016363 -0.016362 11 H 0.000785 -0.000137 0.000006 -0.016363 0.484045 -0.016353 12 H 0.000006 0.000006 -0.000029 -0.016362 -0.016353 0.484056 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001793 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000786 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000784 17 P -0.021435 -0.021424 -0.021446 -0.021433 -0.021434 -0.021454 13 14 15 16 17 1 C -0.032255 0.001668 -0.001792 -0.001792 0.345257 2 H -0.001791 0.000006 -0.000137 0.000783 -0.021422 3 H -0.001795 0.000006 0.000784 -0.000137 -0.021448 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021446 5 C -0.032273 -0.001796 -0.001795 0.001668 0.345287 6 C -0.032254 -0.001798 0.001667 -0.001792 0.345273 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021435 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021424 9 H -0.001795 -0.000137 0.000786 0.000006 -0.021446 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021434 12 H -0.001793 -0.000137 0.000006 0.000784 -0.021454 13 C 5.135655 0.377515 0.377517 0.377512 0.345248 14 H 0.377515 0.484072 -0.016363 -0.016356 -0.021435 15 H 0.377517 -0.016363 0.484066 -0.016363 -0.021438 16 H 0.377512 -0.016356 -0.016363 0.484064 -0.021448 17 P 0.345248 -0.021435 -0.021438 -0.021448 13.151006 Mulliken atomic charges: 1 1 C -0.510971 2 H 0.193243 3 H 0.193223 4 H 0.193214 5 C -0.510969 6 C -0.510947 7 H 0.193201 8 H 0.193207 9 H 0.193204 10 H 0.193210 11 H 0.193225 12 H 0.193229 13 C -0.510904 14 H 0.193205 15 H 0.193213 16 H 0.193223 17 P 0.725192 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068710 5 C 0.068644 6 C 0.068718 13 C 0.068737 17 P 0.725192 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.1236 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2624 YY= -31.2648 ZZ= -31.2648 XY= -0.0006 XZ= -0.0001 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0016 YY= -0.0008 ZZ= -0.0008 XY= -0.0006 XZ= -0.0001 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6241 YYY= -1.1904 ZZZ= 1.3645 XYY= 1.4867 XXY= 0.2491 XXZ= -1.2933 XZZ= -0.8622 YZZ= 0.9412 YYZ= -0.0761 XYZ= -0.7309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.5627 YYYY= -235.9271 ZZZZ= -236.3055 XXXY= 3.4719 XXXZ= 5.2227 YYYX= -4.0417 YYYZ= -3.2207 ZZZX= -2.2664 ZZZY= 5.5441 XXYY= -77.7862 XXZZ= -77.3710 YYZZ= -81.9345 XXYZ= -2.3330 YYXZ= -2.9580 ZZXY= 0.5626 N-N= 2.626765685799D+02 E-N=-1.693570181763D+03 KE= 4.978540157056D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\20 -Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\(PMe4)+ opt 2 e cm10\\1,1\C,-2.2793137081,1.3338981617,0.0116980219\H,-2.6627986395,2. 3577287183,0.0181180871\H,-2.6622300658,0.8157625348,-0.8715636521\H,- 2.6304618913,0.8165672756,0.9085449016\C,0.1595512147,-0.3537118454,-0 .0297718505\C,0.1593032394,2.2161713839,1.4513065915\H,1.2526751596,-0 .3511410697,-0.0487919309\H,-0.1797433063,-0.8793235737,0.8668405977\H ,-0.2108968437,-0.880747344,-0.9131271863\H,-0.1802100378,1.7036806697 ,2.3554016393\H,1.2524421919,2.231534932,1.4398898758\H,-0.2113319456, 3.244631444,1.4644468993\C,0.1075550199,2.2133700287,-1.5145868358\H,1 .2004124727,2.2288829098,-1.5407678508\H,-0.2627566321,1.6991079946,-2 .4055113325\H,-0.2634523566,3.2417944328,-1.5169425626\P,-0.4633208516 ,1.352577687,-0.0204125026\\Version=EM64L-G09RevC.01\State=1-A\HF=-500 .8270289\RMSD=7.068e-09\RMSF=3.376e-05\Dipole=-0.0000625,0.0000437,-0. 0000056\Quadrupole=0.0002362,-0.0012742,0.001038,-0.0004186,-0.0004894 ,0.0000938\PG=C01 [X(C4H12P1)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 19 minutes 56.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 15:04:16 2012.