Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.61973 -0.75258 1.53258 H -0.16261 -0.74113 2.29619 H 0.91927 -1.78718 1.34502 H 1.48397 -0.19257 1.8997 C -1.43479 -0.93931 -0.59865 H -1.81409 -0.49243 -1.52153 H -1.14577 -1.97487 -0.79702 H -2.22753 -0.92875 0.15418 C -0.49365 1.71747 0.32538 H 0.36497 2.28992 0.68643 H -0.868 2.17794 -0.59283 H -1.28169 1.74158 1.08281 C 1.30872 -0.02559 -1.25931 H 0.94342 0.42587 -2.18562 H 2.17647 0.53814 -0.90644 H 1.61177 -1.05651 -1.46093 P -0.00001 0. 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8164 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8164 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8164 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8164 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0133 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0117 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9276 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0104 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9268 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9262 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0095 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0109 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9308 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0119 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9264 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9263 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0102 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0103 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9263 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0115 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9292 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9284 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.01 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0107 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9286 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0092 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9277 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9296 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4724 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4694 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4714 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4718 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.471 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -59.9958 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0052 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -179.9955 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0065 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -179.9925 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -59.9932 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -179.9957 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -59.9947 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0046 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 179.9997 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 59.9981 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0021 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -60.0009 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 179.9975 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9973 estimate D2E/DX2 ! ! D16 D(8,5,17,1) 59.9986 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -60.003 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9968 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9936 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9945 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0048 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9928 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0062 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9945 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0052 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9958 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9965 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.994 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9946 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0059 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0065 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9941 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9936 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9926 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0069 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9927 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619726 -0.752579 1.532576 2 1 0 -0.162610 -0.741133 2.296190 3 1 0 0.919272 -1.787175 1.345017 4 1 0 1.483971 -0.192573 1.899698 5 6 0 -1.434788 -0.939309 -0.598652 6 1 0 -1.814092 -0.492429 -1.521533 7 1 0 -1.145773 -1.974872 -0.797015 8 1 0 -2.227533 -0.928751 0.154181 9 6 0 -0.493651 1.717467 0.325376 10 1 0 0.364970 2.289921 0.686429 11 1 0 -0.868003 2.177939 -0.592827 12 1 0 -1.281694 1.741577 1.082813 13 6 0 1.308717 -0.025590 -1.259307 14 1 0 0.943419 0.425874 -2.185615 15 1 0 2.176466 0.538137 -0.906438 16 1 0 1.611770 -1.056511 -1.460931 17 15 0 -0.000012 0.000004 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093296 1.780282 0.000000 4 H 1.093300 1.780268 1.780256 0.000000 5 C 2.966147 3.168252 3.168331 3.913888 0.000000 6 H 3.913915 4.167044 4.167104 4.761508 1.093290 7 H 3.168277 3.472267 2.981265 4.167062 1.093283 8 H 3.168263 2.981159 3.472372 4.167019 1.093304 9 C 2.966154 3.168345 3.913890 3.168238 2.966147 10 H 3.168228 3.472313 4.166977 2.981101 3.913884 11 H 3.913900 4.167131 4.761483 4.166988 3.168361 12 H 3.168359 2.981356 4.167144 3.472339 3.168266 13 C 2.966114 3.913868 3.168178 3.168266 2.966170 14 H 3.913882 4.761489 4.166957 4.167068 3.168287 15 H 3.168308 4.167089 3.472270 2.981256 3.913915 16 H 3.168219 4.166995 2.981068 3.472254 3.168403 17 P 1.816378 2.418303 2.418295 2.418290 1.816392 6 7 8 9 10 6 H 0.000000 7 H 1.780229 0.000000 8 H 1.780261 1.780266 0.000000 9 C 3.168324 3.913872 3.168300 0.000000 10 H 4.167119 4.761450 4.167038 1.093295 0.000000 11 H 2.981349 4.167096 3.472444 1.093284 1.780241 12 H 3.472297 4.167040 2.981211 1.093300 1.780254 13 C 3.168381 3.168270 3.913913 2.966142 3.168302 14 H 2.981300 3.472249 4.167084 3.168353 3.472450 15 H 4.167129 4.167068 4.761500 3.168234 2.981189 16 H 3.472519 2.981311 4.167152 3.913904 4.167046 17 P 2.418358 2.418294 2.418306 1.816377 2.418287 11 12 13 14 15 11 H 0.000000 12 H 1.780259 0.000000 13 C 3.168256 3.913903 0.000000 14 H 2.981267 4.167112 1.093302 0.000000 15 H 3.472189 4.167044 1.093295 1.780253 0.000000 16 H 4.167079 4.761519 1.093294 1.780260 1.780238 17 P 2.418317 2.418317 1.816396 2.418339 2.418322 16 17 16 H 0.000000 17 P 2.418346 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 0.622838 -0.763886 1.525705 2 1 0 -0.156606 -0.754361 2.292296 3 1 0 0.918131 -1.798351 1.330825 4 1 0 1.490361 -0.209047 1.892942 5 6 0 -1.440222 -0.930795 -0.598901 6 1 0 -1.821422 -0.477085 -1.517660 7 1 0 -1.155504 -1.966127 -0.804552 8 1 0 -2.230119 -0.922059 0.156943 9 6 0 -0.486538 1.717154 0.337516 10 1 0 0.375381 2.284496 0.698780 11 1 0 -0.862722 2.184410 -0.576502 12 1 0 -1.271669 1.739399 1.098027 13 6 0 1.303925 -0.022484 -1.264327 14 1 0 0.936734 0.435782 -2.186537 15 1 0 2.174912 0.536149 -0.911333 16 1 0 1.602685 -1.053202 -1.473263 17 15 0 -0.000012 0.000004 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090445 3.3090105 3.3089660 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6799449248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827010284 A.U. after 11 cycles NFock= 11 Conv=0.85D-09 -V/T= 2.0060 ********************************************************************** 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 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60226 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43578 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57691 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71620 0.71621 0.71621 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81616 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09571 1.22825 1.22825 1.22826 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50576 1.50577 Alpha virt. eigenvalues -- 1.50579 1.75111 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88007 1.93272 1.93272 1.93273 1.96538 Alpha virt. eigenvalues -- 1.96538 1.96539 2.14681 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19109 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41965 2.47507 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65367 2.67387 Alpha virt. eigenvalues -- 2.67387 2.67389 2.95828 3.00654 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22458 3.22459 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24334 3.25157 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135736 0.377517 0.377515 0.377512 -0.032266 0.001668 2 H 0.377517 0.484054 -0.016358 -0.016360 -0.001795 0.000006 3 H 0.377515 -0.016358 0.484055 -0.016361 -0.001795 0.000006 4 H 0.377512 -0.016360 -0.016361 0.484063 0.001668 -0.000029 5 C -0.032266 -0.001795 -0.001795 0.001668 5.135750 0.377516 6 H 0.001668 0.000006 0.000006 -0.000029 0.377516 0.484046 7 H -0.001795 -0.000137 0.000785 0.000006 0.377514 -0.016361 8 H -0.001795 0.000785 -0.000137 0.000006 0.377510 -0.016360 9 C -0.032264 -0.001794 0.001668 -0.001795 -0.032267 -0.001795 10 H -0.001796 -0.000137 0.000006 0.000785 0.001668 0.000006 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000785 12 H -0.001795 0.000785 0.000006 -0.000137 -0.001795 -0.000137 13 C -0.032268 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 0.000785 15 H -0.001795 0.000006 -0.000137 0.000785 0.001668 0.000006 16 H -0.001795 0.000006 0.000785 -0.000137 -0.001795 -0.000137 17 P 0.345285 -0.021436 -0.021435 -0.021436 0.345295 -0.021432 7 8 9 10 11 12 1 C -0.001795 -0.001795 -0.032264 -0.001796 0.001668 -0.001795 2 H -0.000137 0.000785 -0.001794 -0.000137 0.000006 0.000785 3 H 0.000785 -0.000137 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 C 0.377514 0.377510 -0.032267 0.001668 -0.001795 -0.001795 6 H -0.016361 -0.016360 -0.001795 0.000006 0.000785 -0.000137 7 H 0.484056 -0.016359 0.001668 -0.000029 0.000006 0.000006 8 H -0.016359 0.484058 -0.001795 0.000006 -0.000137 0.000785 9 C 0.001668 -0.001795 5.135747 0.377512 0.377517 0.377514 10 H -0.000029 0.000006 0.377512 0.484061 -0.016361 -0.016361 11 H 0.000006 -0.000137 0.377517 -0.016361 0.484049 -0.016359 12 H 0.000006 0.000785 0.377514 -0.016361 -0.016359 0.484056 13 C -0.001795 0.001668 -0.032265 -0.001795 -0.001795 0.001668 14 H -0.000137 0.000006 -0.001795 -0.000137 0.000785 0.000006 15 H 0.000006 -0.000029 -0.001795 0.000785 -0.000137 0.000006 16 H 0.000785 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021436 -0.021434 0.345287 -0.021435 -0.021433 -0.021435 13 14 15 16 17 1 C -0.032268 0.001668 -0.001795 -0.001795 0.345285 2 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 3 H -0.001795 0.000006 -0.000137 0.000785 -0.021435 4 H -0.001795 0.000006 0.000785 -0.000137 -0.021436 5 C -0.032265 -0.001795 0.001668 -0.001795 0.345295 6 H -0.001795 0.000785 0.000006 -0.000137 -0.021432 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021436 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 9 C -0.032265 -0.001795 -0.001795 0.001668 0.345287 10 H -0.001795 -0.000137 0.000785 0.000006 -0.021435 11 H -0.001795 0.000785 -0.000137 0.000006 -0.021433 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021435 13 C 5.135748 0.377513 0.377513 0.377514 0.345288 14 H 0.377513 0.484060 -0.016361 -0.016360 -0.021434 15 H 0.377513 -0.016361 0.484063 -0.016362 -0.021434 16 H 0.377514 -0.016360 -0.016362 0.484057 -0.021433 17 P 0.345288 -0.021434 -0.021434 -0.021433 13.150614 Mulliken charges: 1 1 C -0.511001 2 H 0.193216 3 H 0.193217 4 H 0.193215 5 C -0.511023 6 H 0.193223 7 H 0.193220 8 H 0.193218 9 C -0.511016 10 H 0.193216 11 H 0.193221 12 H 0.193218 13 C -0.511013 14 H 0.193215 15 H 0.193215 16 H 0.193216 17 P 0.725443 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068647 5 C 0.068638 9 C 0.068640 13 C 0.068633 17 P 0.725443 Electronic spatial extent (au): = 603.1103 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2638 YY= -31.2641 ZZ= -31.2642 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0001 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2773 YYY= 1.6399 ZZZ= 0.5817 XYY= -0.9967 XXY= -0.7999 XXZ= -1.1702 XZZ= 1.2737 YZZ= -0.8395 YYZ= 0.5874 XYZ= -0.7628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.5946 YYYY= -234.7566 ZZZZ= -238.8330 XXXY= 5.7415 XXXZ= -1.6732 YYYX= -3.8645 YYYZ= 3.6969 ZZZX= -0.3242 ZZZY= -5.8721 XXYY= -79.5711 XXZZ= -75.4875 YYZZ= -81.3225 XXYZ= 2.1762 YYXZ= 1.9971 ZZXY= -1.8787 N-N= 2.626799449248D+02 E-N=-1.693576993169D+03 KE= 4.978542091875D+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 -0.000010438 0.000000689 -0.000008751 2 1 0.000000256 -0.000000341 -0.000004044 3 1 -0.000004788 0.000003255 -0.000001907 4 1 -0.000003779 -0.000003554 0.000002963 5 6 -0.000014678 0.000005322 -0.000000992 6 1 0.000004956 0.000005229 0.000001058 7 1 -0.000000639 -0.000007115 -0.000000330 8 1 -0.000000388 -0.000004373 -0.000008873 9 6 0.000001368 0.000000582 0.000009348 10 1 0.000002390 0.000000690 -0.000000612 11 1 -0.000001681 -0.000002662 -0.000003083 12 1 0.000002227 -0.000001653 -0.000005238 13 6 -0.000000990 0.000000918 -0.000003227 14 1 0.000001390 -0.000000834 0.000006243 15 1 -0.000003329 0.000001833 0.000002073 16 1 -0.000002114 -0.000003038 0.000003205 17 15 0.000030237 0.000005051 0.000012166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030237 RMS 0.000006351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016322 RMS 0.000003968 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.00947 0.00948 0.00948 0.05321 Eigenvalues --- 0.05321 0.05321 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06102 0.06103 0.06103 Eigenvalues --- 0.14692 0.14692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24866 Eigenvalues --- 0.24867 0.24868 0.24868 0.34434 0.34434 Eigenvalues --- 0.34434 0.34434 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34436 0.34436 RFO step: Lambda= 0.00000000D+00 EMin= 9.47368476D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R2 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R3 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06603 R4 3.43246 -0.00002 0.00000 -0.00007 -0.00007 3.43239 R5 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R6 2.06601 0.00001 0.00000 0.00002 0.00002 2.06603 R7 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06603 R8 3.43248 0.00001 0.00000 0.00005 0.00005 3.43253 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R11 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06602 R12 3.43245 0.00000 0.00000 -0.00002 -0.00002 3.43244 R13 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06603 R14 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43249 -0.00001 0.00000 -0.00004 -0.00004 3.43245 A1 1.90264 0.00000 0.00000 0.00000 0.00000 1.90264 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A4 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A5 1.91858 0.00000 0.00000 -0.00003 -0.00003 1.91855 A6 1.91857 0.00000 0.00000 0.00003 0.00003 1.91861 A7 1.90258 0.00000 0.00000 0.00002 0.00002 1.90259 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91866 -0.00001 0.00000 -0.00006 -0.00006 1.91860 A10 1.90262 -0.00001 0.00000 -0.00004 -0.00004 1.90258 A11 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A12 1.91858 0.00001 0.00000 0.00007 0.00007 1.91864 A13 1.90259 0.00000 0.00000 0.00002 0.00002 1.90261 A14 1.90259 0.00000 0.00000 0.00003 0.00003 1.90262 A15 1.91858 0.00000 0.00000 0.00003 0.00003 1.91860 A16 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A17 1.91863 -0.00001 0.00000 -0.00005 -0.00005 1.91858 A18 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A19 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A20 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A21 1.91862 0.00000 0.00000 -0.00003 -0.00003 1.91859 A22 1.90257 0.00000 0.00000 0.00004 0.00004 1.90261 A23 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A24 1.91863 0.00000 0.00000 -0.00002 -0.00002 1.91861 A25 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91061 A26 1.91065 0.00000 0.00000 0.00003 0.00003 1.91069 A27 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065 A28 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A29 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91061 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04712 0.00000 0.00000 0.00002 0.00002 -1.04711 D2 1.04729 0.00000 0.00000 -0.00001 -0.00001 1.04728 D3 -3.14151 0.00000 0.00000 0.00004 0.00004 -3.14147 D4 1.04731 0.00000 0.00000 0.00000 0.00000 1.04731 D5 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D6 -1.04708 0.00000 0.00000 0.00002 0.00002 -1.04706 D7 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D8 -1.04711 0.00000 0.00000 -0.00002 -0.00002 -1.04712 D9 1.04728 0.00000 0.00000 0.00004 0.00004 1.04731 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04716 D12 -1.04723 0.00000 0.00000 0.00003 0.00003 -1.04721 D13 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D14 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D15 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D16 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04717 D17 -1.04725 0.00000 0.00000 -0.00001 -0.00001 -1.04726 D18 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D19 1.04709 0.00000 0.00000 0.00014 0.00014 1.04723 D20 3.14150 0.00000 0.00000 0.00012 0.00012 -3.14157 D21 -1.04728 0.00000 0.00000 0.00006 0.00006 -1.04722 D22 3.14147 0.00000 0.00000 0.00015 0.00015 -3.14157 D23 -1.04731 0.00000 0.00000 0.00013 0.00013 -1.04718 D24 1.04710 0.00000 0.00000 0.00006 0.00006 1.04717 D25 -1.04729 0.00000 0.00000 0.00010 0.00010 -1.04719 D26 1.04712 0.00000 0.00000 0.00007 0.00007 1.04719 D27 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D28 3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14139 D29 1.04710 0.00000 0.00000 -0.00008 -0.00008 1.04702 D30 -1.04730 0.00000 0.00000 -0.00003 -0.00003 -1.04733 D31 -1.04731 0.00000 0.00000 -0.00013 -0.00013 -1.04744 D32 3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14138 D33 1.04709 0.00000 0.00000 -0.00005 -0.00005 1.04703 D34 1.04707 0.00000 0.00000 -0.00010 -0.00010 1.04697 D35 -1.04732 0.00000 0.00000 -0.00008 -0.00008 -1.04739 D36 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14144 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000179 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-4.541642D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619715 -0.752590 1.532585 2 1 0 -0.162645 -0.741149 2.296164 3 1 0 0.919227 -1.787181 1.344985 4 1 0 1.483960 -0.192628 1.899766 5 6 0 -1.434760 -0.939290 -0.598639 6 1 0 -1.814004 -0.492360 -1.521516 7 1 0 -1.145758 -1.974866 -0.797016 8 1 0 -2.227548 -0.928772 0.154139 9 6 0 -0.493623 1.717471 0.325383 10 1 0 0.364997 2.289992 0.686336 11 1 0 -0.868074 2.177844 -0.592833 12 1 0 -1.281626 1.741569 1.082852 13 6 0 1.308709 -0.025584 -1.259305 14 1 0 0.943335 0.425821 -2.185603 15 1 0 2.176431 0.538217 -0.906496 16 1 0 1.611777 -1.056513 -1.460877 17 15 0 0.000041 0.000018 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093289 1.780273 0.000000 4 H 1.093297 1.780257 1.780254 0.000000 5 C 2.966115 3.168188 3.168256 3.913880 0.000000 6 H 3.913852 4.166960 4.167006 4.761468 1.093286 7 H 3.168263 3.472222 2.981200 4.167064 1.093295 8 H 3.168290 2.981157 3.472344 4.167063 1.093297 9 C 2.966152 3.168333 3.913862 3.168279 2.966131 10 H 3.168332 3.472431 4.167054 2.981258 3.913892 11 H 3.913868 4.167068 4.761409 4.167044 3.168232 12 H 3.168310 2.981298 4.167079 3.472310 3.168260 13 C 2.966125 3.913857 3.168161 3.168335 2.966136 14 H 3.913860 4.761433 4.166895 4.167133 3.168173 15 H 3.168384 4.167143 3.472348 2.981402 3.913886 16 H 3.168181 4.166939 2.981000 3.472255 3.168372 17 P 1.816344 2.418258 2.418235 2.418281 1.816418 6 7 8 9 10 6 H 0.000000 7 H 1.780246 0.000000 8 H 1.780251 1.780247 0.000000 9 C 3.168248 3.913874 3.168347 0.000000 10 H 4.167030 4.761484 4.167130 1.093296 0.000000 11 H 2.981145 4.166990 3.472349 1.093288 1.780257 12 H 3.472261 4.167044 2.981275 1.093292 1.780270 13 C 3.168276 3.168252 3.913910 2.966122 3.168281 14 H 2.981105 3.472144 4.166991 3.168322 3.472412 15 H 4.167002 4.167074 4.761516 3.168178 2.981128 16 H 3.472451 2.981288 4.167134 3.913876 4.167023 17 P 2.418333 2.418331 2.418378 1.816368 2.418300 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 C 3.168228 3.913868 0.000000 14 H 2.981226 4.167066 1.093295 0.000000 15 H 3.472143 4.166979 1.093291 1.780245 0.000000 16 H 4.167041 4.761470 1.093296 1.780268 1.780263 17 P 2.418274 2.418294 1.816376 2.418296 2.418293 16 17 16 H 0.000000 17 P 2.418312 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 -1.080192 -0.778636 1.235358 2 1 0 -1.480501 -0.018934 1.912024 3 1 0 -1.911085 -1.285365 0.737239 4 1 0 -0.513778 -1.510826 1.817055 5 6 0 -0.952889 1.213418 -0.958577 6 1 0 -0.309411 1.686931 -1.704898 7 1 0 -1.783199 0.716873 -1.467811 8 1 0 -1.352533 1.983237 -0.293023 9 6 0 1.375383 0.837565 0.840262 10 1 0 1.954321 0.113559 1.419867 11 1 0 2.030653 1.309147 0.103031 12 1 0 0.987645 1.605488 1.514979 13 6 0 0.657686 -1.272319 -1.117077 14 1 0 1.309200 -0.811402 -1.864324 15 1 0 1.233122 -2.006962 -0.547463 16 1 0 -0.164466 -1.781618 -1.626956 17 15 0 0.000007 -0.000020 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090709 3.3090477 3.3090134 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812856331 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.767837 -0.106575 0.127991 0.618617 Ang= -79.68 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827006335 A.U. after 6 cycles NFock= 6 Conv=0.88D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018281 0.000001146 0.000008654 2 1 -0.000003810 -0.000004379 0.000007480 3 1 0.000005100 -0.000002519 -0.000000471 4 1 -0.000003291 -0.000004817 0.000000327 5 6 0.000009873 -0.000000158 0.000012664 6 1 -0.000004028 -0.000001737 -0.000006008 7 1 -0.000000373 0.000003948 0.000003832 8 1 0.000007420 -0.000000848 0.000003747 9 6 0.000005043 -0.000005099 0.000002247 10 1 -0.000006430 0.000004902 -0.000000734 11 1 0.000001813 0.000000904 -0.000001968 12 1 0.000002681 -0.000004786 0.000000915 13 6 -0.000001533 -0.000001167 -0.000000299 14 1 -0.000001328 -0.000000739 -0.000000318 15 1 0.000002462 -0.000000500 0.000000804 16 1 0.000002928 0.000002338 0.000003357 17 15 -0.000034808 0.000013511 -0.000034230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034808 RMS 0.000008570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023424 RMS 0.000004932 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.95D-06 DEPred=-4.54D-09 R=-8.69D+02 Trust test=-8.69D+02 RLast= 4.51D-04 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00787 0.00947 0.00947 0.00998 0.04601 Eigenvalues --- 0.05321 0.05785 0.05898 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06103 0.06103 0.06941 Eigenvalues --- 0.12966 0.14760 0.15162 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18405 0.24267 Eigenvalues --- 0.24867 0.24867 0.32040 0.33680 0.34434 Eigenvalues --- 0.34434 0.34434 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34436 0.49825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.64305 0.35695 Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00001 0.00000 0.00000 0.00001 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06603 -0.00001 0.00000 -0.00002 -0.00001 2.06602 R4 3.43239 0.00002 0.00002 0.00000 0.00002 3.43242 R5 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R6 2.06603 -0.00001 -0.00001 0.00001 0.00000 2.06603 R7 2.06603 0.00000 0.00000 -0.00002 -0.00001 2.06602 R8 3.43253 -0.00002 -0.00002 0.00000 -0.00001 3.43252 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R11 2.06602 0.00000 0.00001 -0.00002 -0.00001 2.06601 R12 3.43244 0.00000 0.00001 -0.00003 -0.00002 3.43242 R13 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43245 0.00000 0.00001 -0.00004 -0.00002 3.43243 A1 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90263 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91859 0.00000 0.00000 0.00001 0.00001 1.91860 A4 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A5 1.91855 0.00000 0.00001 -0.00004 -0.00003 1.91853 A6 1.91861 0.00001 -0.00001 0.00005 0.00004 1.91865 A7 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90261 A8 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A9 1.91860 0.00001 0.00002 -0.00002 0.00000 1.91860 A10 1.90258 0.00000 0.00001 -0.00004 -0.00003 1.90255 A11 1.91859 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91864 -0.00001 -0.00002 0.00002 0.00000 1.91864 A13 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A14 1.90262 0.00000 -0.00001 0.00002 0.00001 1.90263 A15 1.91860 0.00001 -0.00001 0.00007 0.00006 1.91866 A16 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A17 1.91858 0.00000 0.00002 -0.00005 -0.00003 1.91855 A18 1.91860 -0.00001 0.00000 -0.00004 -0.00004 1.91856 A19 1.90258 0.00000 0.00000 0.00001 0.00001 1.90260 A20 1.90262 0.00000 -0.00001 0.00003 0.00002 1.90264 A21 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A22 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A23 1.91859 0.00000 0.00000 -0.00002 -0.00001 1.91858 A24 1.91861 0.00000 0.00001 -0.00003 -0.00002 1.91859 A25 1.91061 -0.00001 0.00001 -0.00006 -0.00006 1.91056 A26 1.91069 0.00000 -0.00001 0.00004 0.00003 1.91071 A27 1.91065 -0.00001 -0.00002 -0.00001 -0.00002 1.91063 A28 1.91061 0.00000 0.00001 -0.00001 0.00000 1.91061 A29 1.91061 0.00001 0.00001 0.00001 0.00003 1.91063 A30 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 D1 -1.04711 0.00000 -0.00001 0.00011 0.00010 -1.04701 D2 1.04728 0.00000 0.00000 0.00008 0.00009 1.04736 D3 -3.14147 0.00000 -0.00002 0.00013 0.00012 -3.14135 D4 1.04731 0.00000 0.00000 0.00007 0.00007 1.04738 D5 -3.14149 0.00000 0.00001 0.00005 0.00006 -3.14143 D6 -1.04706 0.00000 -0.00001 0.00010 0.00009 -1.04696 D7 -3.14151 0.00000 0.00000 0.00007 0.00007 -3.14144 D8 -1.04712 0.00000 0.00001 0.00005 0.00006 -1.04707 D9 1.04731 0.00000 -0.00001 0.00010 0.00009 1.04740 D10 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D11 1.04716 0.00000 0.00000 0.00002 0.00003 1.04718 D12 -1.04721 0.00000 -0.00001 -0.00001 -0.00002 -1.04723 D13 -1.04722 0.00001 0.00000 0.00004 0.00004 -1.04718 D14 3.14153 0.00000 0.00001 0.00003 0.00004 3.14157 D15 1.04717 0.00000 -0.00001 0.00000 0.00000 1.04717 D16 1.04717 0.00000 0.00000 0.00000 0.00001 1.04717 D17 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D18 3.14156 -0.00001 -0.00001 -0.00004 -0.00004 3.14152 D19 1.04723 0.00000 -0.00005 0.00010 0.00005 1.04727 D20 -3.14157 -0.00001 -0.00004 0.00004 0.00000 -3.14157 D21 -1.04722 0.00000 -0.00002 0.00006 0.00004 -1.04718 D22 -3.14157 0.00000 -0.00005 0.00011 0.00005 -3.14151 D23 -1.04718 0.00000 -0.00004 0.00005 0.00001 -1.04718 D24 1.04717 0.00000 -0.00002 0.00008 0.00005 1.04722 D25 -1.04719 0.00000 -0.00003 0.00006 0.00003 -1.04717 D26 1.04719 0.00000 -0.00003 0.00000 -0.00002 1.04717 D27 3.14154 0.00000 0.00000 0.00003 0.00002 3.14156 D28 3.14139 0.00000 0.00004 -0.00014 -0.00011 3.14128 D29 1.04702 0.00000 0.00003 -0.00007 -0.00004 1.04698 D30 -1.04733 0.00000 0.00001 -0.00008 -0.00007 -1.04740 D31 -1.04744 0.00000 0.00004 -0.00015 -0.00010 -1.04754 D32 3.14138 0.00000 0.00004 -0.00007 -0.00003 3.14135 D33 1.04703 0.00000 0.00002 -0.00009 -0.00007 1.04697 D34 1.04697 0.00000 0.00003 -0.00016 -0.00012 1.04685 D35 -1.04739 0.00000 0.00003 -0.00008 -0.00006 -1.04745 D36 3.14144 0.00000 0.00001 -0.00010 -0.00009 3.14135 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000244 0.000060 NO RMS Displacement 0.000062 0.000040 NO Predicted change in Energy=-3.397691D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619708 -0.752614 1.532552 2 1 0 -0.162680 -0.741279 2.296112 3 1 0 0.919261 -1.787180 1.344876 4 1 0 1.483919 -0.192673 1.899822 5 6 0 -1.434761 -0.939262 -0.598607 6 1 0 -1.814026 -0.492358 -1.521493 7 1 0 -1.145762 -1.974848 -0.796946 8 1 0 -2.227519 -0.928742 0.154192 9 6 0 -0.493614 1.717500 0.325366 10 1 0 0.364979 2.290077 0.686295 11 1 0 -0.868097 2.177840 -0.592858 12 1 0 -1.281604 1.741555 1.082841 13 6 0 1.308722 -0.025580 -1.259300 14 1 0 0.943346 0.425755 -2.185626 15 1 0 2.176418 0.538266 -0.906500 16 1 0 1.611820 -1.056518 -1.460778 17 15 0 0.000045 0.000059 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093289 1.780269 0.000000 4 H 1.093289 1.780253 1.780240 0.000000 5 C 2.966061 3.168089 3.168203 3.913852 0.000000 6 H 3.913820 4.166895 4.166953 4.761476 1.093291 7 H 3.168169 3.472052 2.981097 4.167004 1.093296 8 H 3.168217 2.981028 3.472300 4.166988 1.093290 9 C 2.966184 3.168430 3.913872 3.168329 2.966121 10 H 3.168439 3.472614 4.167130 2.981396 3.913907 11 H 3.913884 4.167135 4.761391 4.167105 3.168196 12 H 3.168297 2.981356 4.167066 3.472292 3.168202 13 C 2.966101 3.913847 3.168066 3.168385 2.966147 14 H 3.913840 4.761432 4.166785 4.167200 3.168169 15 H 3.168390 4.167174 3.472295 2.981488 3.913886 16 H 3.168070 4.166827 2.980805 3.472207 3.168398 17 P 1.816357 2.418284 2.418226 2.418320 1.816411 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780261 1.780224 0.000000 9 C 3.168257 3.913861 3.168332 0.000000 10 H 4.167054 4.761504 4.167130 1.093296 0.000000 11 H 2.981124 4.166961 3.472314 1.093292 1.780255 12 H 3.472232 4.166977 2.981213 1.093286 1.780269 13 C 3.168309 3.168265 3.913906 2.966127 3.168321 14 H 2.981125 3.472131 4.166989 3.168366 3.472483 15 H 4.167019 4.167088 4.761496 3.168148 2.981133 16 H 3.472519 2.981318 4.167131 3.913865 4.167042 17 P 2.418333 2.418322 2.418364 1.816357 2.418333 11 12 13 14 15 11 H 0.000000 12 H 1.780252 0.000000 13 C 3.168240 3.913844 0.000000 14 H 2.981282 4.167086 1.093290 0.000000 15 H 3.472125 4.166929 1.093292 1.780250 0.000000 16 H 4.167055 4.761419 1.093296 1.780279 1.780262 17 P 2.418245 2.418250 1.816364 2.418281 2.418273 16 17 16 H 0.000000 17 P 2.418285 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 -1.228488 -0.256688 1.313048 2 1 0 -1.425951 0.687151 1.828274 3 1 0 -2.161708 -0.629410 0.882396 4 1 0 -0.853939 -0.985792 2.036513 5 6 0 -0.634525 1.212826 -1.193993 6 1 0 0.099543 1.373086 -1.988187 7 1 0 -1.564842 0.847721 -1.637281 8 1 0 -0.828868 2.164087 -0.691385 9 6 0 1.544677 0.618551 0.728450 10 1 0 1.933462 -0.106190 1.448791 11 1 0 2.289768 0.775782 -0.056027 12 1 0 1.361447 1.566803 1.240817 13 6 0 0.318306 -1.574665 -0.847535 14 1 0 1.057044 -1.428547 -1.640125 15 1 0 0.701007 -2.310512 -0.135245 16 1 0 -0.607241 -1.954035 -1.288824 17 15 0 0.000031 -0.000019 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091349 3.3090832 3.3089604 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6818494358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988200 0.090974 0.007528 0.122992 Ang= 17.62 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013058 A.U. after 6 cycles NFock= 6 Conv=0.66D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006710 -0.000001707 0.000001521 2 1 0.000004285 -0.000004067 0.000007474 3 1 -0.000004677 -0.000001210 0.000005045 4 1 0.000000239 0.000003292 -0.000002801 5 6 0.000011231 0.000000634 -0.000001073 6 1 -0.000001224 0.000001311 0.000001398 7 1 0.000001788 0.000004246 -0.000001053 8 1 0.000004756 0.000004935 0.000004398 9 6 0.000000983 0.000004846 0.000002095 10 1 -0.000001945 -0.000005726 -0.000000294 11 1 -0.000001067 0.000005112 0.000001850 12 1 -0.000001876 0.000003519 -0.000000140 13 6 0.000004104 0.000003273 -0.000001240 14 1 0.000000098 -0.000001061 -0.000000928 15 1 0.000000282 0.000000168 0.000001567 16 1 -0.000000014 0.000003120 -0.000009176 17 15 -0.000023674 -0.000020686 -0.000008643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023674 RMS 0.000005829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020037 RMS 0.000004679 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.72D-06 DEPred=-3.40D-09 R= 1.98D+03 TightC=F SS= 1.41D+00 RLast= 4.05D-04 DXNew= 2.5227D-01 1.2141D-03 Trust test= 1.98D+03 RLast= 4.05D-04 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00924 0.00947 0.00977 0.01155 0.05135 Eigenvalues --- 0.05426 0.05800 0.05812 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06103 0.06230 0.07307 Eigenvalues --- 0.12993 0.14914 0.15149 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18007 0.21714 0.24471 Eigenvalues --- 0.24867 0.29276 0.33029 0.33647 0.34434 Eigenvalues --- 0.34434 0.34434 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34436 0.38612 0.47452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.41757 0.19203 0.39040 Iteration 1 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R3 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R4 3.43242 0.00001 0.00001 0.00001 0.00002 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 3.43252 -0.00002 -0.00001 -0.00002 -0.00003 3.43249 R9 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R10 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R11 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R12 3.43242 0.00001 0.00002 0.00000 0.00002 3.43244 R13 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43243 0.00001 0.00003 -0.00001 0.00002 3.43245 A1 1.90263 -0.00001 0.00001 -0.00002 -0.00002 1.90261 A2 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90259 A3 1.91860 0.00001 0.00000 0.00003 0.00003 1.91863 A4 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A5 1.91853 0.00001 0.00003 -0.00001 0.00002 1.91855 A6 1.91865 -0.00001 -0.00004 0.00001 -0.00003 1.91862 A7 1.90261 0.00000 -0.00001 0.00002 0.00000 1.90261 A8 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90262 A9 1.91860 0.00000 0.00002 -0.00001 0.00001 1.91861 A10 1.90255 0.00001 0.00003 -0.00001 0.00002 1.90257 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91864 -0.00001 -0.00003 -0.00001 -0.00003 1.91861 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90263 0.00000 -0.00002 0.00001 0.00000 1.90262 A15 1.91866 -0.00001 -0.00004 0.00001 -0.00003 1.91863 A16 1.90261 -0.00001 0.00000 -0.00001 -0.00001 1.90260 A17 1.91855 0.00001 0.00004 -0.00001 0.00002 1.91857 A18 1.91856 0.00001 0.00003 -0.00001 0.00002 1.91858 A19 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90260 A20 1.90264 -0.00001 -0.00002 0.00000 -0.00002 1.90262 A21 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A22 1.90261 0.00000 -0.00002 0.00001 0.00000 1.90261 A23 1.91858 0.00000 0.00001 -0.00002 -0.00001 1.91857 A24 1.91859 0.00001 0.00002 0.00001 0.00003 1.91862 A25 1.91056 0.00000 0.00004 -0.00001 0.00003 1.91058 A26 1.91071 0.00000 -0.00003 0.00001 -0.00002 1.91069 A27 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91064 A28 1.91061 0.00000 0.00001 0.00000 0.00000 1.91062 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 D1 -1.04701 0.00000 -0.00006 0.00000 -0.00006 -1.04707 D2 1.04736 0.00000 -0.00005 -0.00001 -0.00005 1.04731 D3 -3.14135 0.00000 -0.00009 -0.00001 -0.00009 -3.14144 D4 1.04738 0.00000 -0.00004 -0.00001 -0.00006 1.04733 D5 -3.14143 0.00000 -0.00002 -0.00002 -0.00005 -3.14148 D6 -1.04696 0.00000 -0.00006 -0.00002 -0.00008 -1.04705 D7 -3.14144 0.00000 -0.00004 -0.00001 -0.00005 -3.14149 D8 -1.04707 0.00000 -0.00003 -0.00001 -0.00004 -1.04711 D9 1.04740 0.00000 -0.00006 -0.00001 -0.00008 1.04732 D10 -3.14157 0.00000 -0.00002 -0.00002 -0.00004 3.14157 D11 1.04718 0.00000 -0.00001 -0.00002 -0.00004 1.04714 D12 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D13 -1.04718 0.00000 -0.00002 -0.00001 -0.00003 -1.04721 D14 3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D15 1.04717 0.00000 0.00000 0.00000 -0.00001 1.04716 D16 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04715 D17 -1.04726 0.00000 0.00000 -0.00003 -0.00002 -1.04728 D18 3.14152 0.00000 0.00002 -0.00002 0.00000 3.14152 D19 1.04727 0.00000 -0.00008 0.00002 -0.00006 1.04721 D20 -3.14157 0.00000 -0.00004 0.00001 -0.00003 3.14158 D21 -1.04718 0.00000 -0.00005 0.00001 -0.00004 -1.04722 D22 -3.14151 0.00000 -0.00009 0.00002 -0.00007 -3.14158 D23 -1.04718 0.00000 -0.00005 0.00001 -0.00004 -1.04722 D24 1.04722 0.00000 -0.00006 0.00001 -0.00005 1.04717 D25 -1.04717 0.00000 -0.00005 0.00000 -0.00005 -1.04722 D26 1.04717 0.00000 -0.00001 -0.00001 -0.00003 1.04714 D27 3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14153 D28 3.14128 0.00000 0.00010 -0.00002 0.00009 3.14136 D29 1.04698 0.00000 0.00006 -0.00001 0.00004 1.04702 D30 -1.04740 0.00000 0.00005 -0.00001 0.00005 -1.04735 D31 -1.04754 0.00000 0.00011 -0.00003 0.00008 -1.04746 D32 3.14135 0.00000 0.00006 -0.00002 0.00004 3.14139 D33 1.04697 0.00000 0.00006 -0.00001 0.00005 1.04701 D34 1.04685 0.00000 0.00011 -0.00001 0.00009 1.04694 D35 -1.04745 0.00000 0.00006 -0.00001 0.00005 -1.04740 D36 3.14135 0.00000 0.00006 0.00000 0.00006 3.14141 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000161 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-1.998898D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619707 -0.752609 1.532571 2 1 0 -0.162641 -0.741218 2.296172 3 1 0 0.919223 -1.787195 1.344952 4 1 0 1.483943 -0.192660 1.899775 5 6 0 -1.434762 -0.939279 -0.598621 6 1 0 -1.814043 -0.492357 -1.521492 7 1 0 -1.145757 -1.974855 -0.796982 8 1 0 -2.227500 -0.928756 0.154200 9 6 0 -0.493624 1.717483 0.325360 10 1 0 0.364977 2.290017 0.686328 11 1 0 -0.868059 2.177862 -0.592865 12 1 0 -1.281641 1.741566 1.082807 13 6 0 1.308718 -0.025577 -1.259307 14 1 0 0.943358 0.425813 -2.185613 15 1 0 2.176422 0.538236 -0.906471 16 1 0 1.611806 -1.056502 -1.460864 17 15 0 0.000028 0.000029 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093288 1.780258 0.000000 4 H 1.093291 1.780249 1.780246 0.000000 5 C 2.966086 3.168177 3.168230 3.913854 0.000000 6 H 3.913843 4.166967 4.166995 4.761469 1.093290 7 H 3.168211 3.472172 2.981148 4.167018 1.093293 8 H 3.168204 2.981083 3.472272 4.166974 1.093290 9 C 2.966179 3.168416 3.913882 3.168312 2.966119 10 H 3.168373 3.472516 4.167089 2.981312 3.913886 11 H 3.913896 4.167155 4.761427 4.167078 3.168241 12 H 3.168331 2.981381 4.167095 3.472336 3.168213 13 C 2.966124 3.913882 3.168149 3.168346 2.966149 14 H 3.913862 4.761470 4.166879 4.167149 3.168197 15 H 3.168369 4.167151 3.472331 2.981401 3.913882 16 H 3.168164 4.166940 2.980971 3.472242 3.168404 17 P 1.816367 2.418314 2.418252 2.418309 1.816394 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780262 1.780236 0.000000 9 C 3.168242 3.913858 3.168312 0.000000 10 H 4.167037 4.761476 4.167084 1.093293 0.000000 11 H 2.981158 4.166994 3.472357 1.093292 1.780250 12 H 3.472209 4.166997 2.981204 1.093287 1.780265 13 C 3.168321 3.168261 3.913894 2.966119 3.168298 14 H 2.981166 3.472162 4.167004 3.168329 3.472437 15 H 4.167035 4.167072 4.761472 3.168151 2.981121 16 H 3.472517 2.981319 4.167136 3.913876 4.167038 17 P 2.418322 2.418304 2.418325 1.816367 2.418317 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 C 3.168224 3.913854 0.000000 14 H 2.981233 4.167061 1.093291 0.000000 15 H 3.472116 4.166945 1.093293 1.780250 0.000000 16 H 4.167045 4.761458 1.093295 1.780265 1.780262 17 P 2.418272 2.418277 1.816375 2.418292 2.418280 16 17 16 H 0.000000 17 P 2.418317 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 -1.306301 -0.457164 1.176347 2 1 0 -1.684993 0.436981 1.678723 3 1 0 -2.129921 -0.944413 0.647652 4 1 0 -0.907980 -1.145451 1.926605 5 6 0 -0.674785 1.143036 -1.239892 6 1 0 0.105793 1.423283 -1.952243 7 1 0 -1.495276 0.663997 -1.780822 8 1 0 -1.050213 2.045286 -0.749706 9 6 0 1.361384 0.807782 0.890715 10 1 0 1.773336 0.125889 1.639451 11 1 0 2.152296 1.086247 0.189143 12 1 0 0.996382 1.708385 1.391678 13 6 0 0.619688 -1.493640 -0.827194 14 1 0 1.406721 -1.226813 -1.537593 15 1 0 1.028025 -2.187166 -0.087213 16 1 0 -0.194279 -1.986186 -1.365849 17 15 0 0.000013 -0.000008 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091097 3.3090594 3.3089688 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813844684 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996198 -0.009043 0.051187 -0.069908 Ang= -10.00 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012970 A.U. after 6 cycles NFock= 6 Conv=0.51D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003046 0.000003543 -0.000005501 2 1 0.000004135 -0.000001488 -0.000002335 3 1 -0.000002624 -0.000002480 0.000005493 4 1 0.000001900 0.000001103 0.000001472 5 6 0.000008422 0.000011311 0.000000101 6 1 0.000003898 0.000005217 0.000004038 7 1 0.000000186 0.000000466 -0.000001779 8 1 -0.000003816 0.000004626 -0.000003854 9 6 0.000004482 0.000010341 0.000005148 10 1 -0.000000731 -0.000006148 0.000000507 11 1 0.000000485 0.000005168 0.000000027 12 1 -0.000001607 0.000006927 0.000003527 13 6 0.000003775 0.000003111 0.000000348 14 1 0.000002700 -0.000000401 -0.000000180 15 1 -0.000000816 -0.000001413 -0.000001432 16 1 -0.000002016 0.000002229 -0.000006180 17 15 -0.000015327 -0.000042112 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042112 RMS 0.000007427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017553 RMS 0.000004630 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 8.78D-08 DEPred=-2.00D-09 R=-4.39D+01 Trust test=-4.39D+01 RLast= 3.34D-04 DXMaxT set to 7.50D-02 ITU= -1 1 -1 0 Eigenvalues --- 0.00497 0.00944 0.00980 0.01097 0.03148 Eigenvalues --- 0.05295 0.05594 0.05767 0.06047 0.06102 Eigenvalues --- 0.06102 0.06102 0.06102 0.06280 0.06571 Eigenvalues --- 0.11292 0.11881 0.14894 0.15238 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17142 0.22040 0.24006 Eigenvalues --- 0.24670 0.25491 0.32179 0.33232 0.34281 Eigenvalues --- 0.34434 0.34434 0.34434 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34436 0.35830 0.95500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.06231 0.24853 0.22578 0.46337 Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R3 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R4 3.43244 0.00000 -0.00001 0.00001 0.00001 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06603 R7 2.06602 0.00000 0.00001 -0.00002 0.00000 2.06602 R8 3.43249 -0.00002 0.00002 -0.00004 -0.00003 3.43246 R9 2.06602 -0.00001 0.00000 -0.00001 -0.00001 2.06602 R10 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06603 R11 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R12 3.43244 0.00002 0.00000 0.00001 0.00001 3.43245 R13 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43245 0.00001 0.00001 -0.00001 0.00000 3.43246 A1 1.90261 0.00000 0.00002 -0.00004 -0.00001 1.90260 A2 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90259 A3 1.91863 0.00000 -0.00003 0.00003 0.00001 1.91863 A4 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91855 0.00001 0.00001 0.00000 0.00001 1.91856 A6 1.91862 0.00000 -0.00002 0.00002 0.00000 1.91862 A7 1.90261 0.00000 -0.00002 0.00003 0.00001 1.90262 A8 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90262 A9 1.91861 -0.00001 0.00002 -0.00003 -0.00001 1.91859 A10 1.90257 0.00000 0.00002 -0.00001 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91861 0.00000 0.00000 0.00001 0.00001 1.91861 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90262 0.00000 -0.00002 0.00001 0.00000 1.90262 A15 1.91863 -0.00001 -0.00002 0.00002 0.00000 1.91863 A16 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A17 1.91857 0.00000 0.00002 -0.00002 0.00000 1.91857 A18 1.91858 0.00001 0.00001 0.00000 0.00001 1.91859 A19 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90259 A20 1.90262 0.00000 0.00000 0.00000 -0.00001 1.90261 A21 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A22 1.90261 0.00000 -0.00002 0.00002 0.00000 1.90261 A23 1.91857 0.00000 0.00002 -0.00002 0.00000 1.91857 A24 1.91862 0.00001 0.00000 0.00001 0.00001 1.91862 A25 1.91058 0.00001 0.00002 0.00000 0.00002 1.91060 A26 1.91069 -0.00001 -0.00002 0.00000 -0.00001 1.91068 A27 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A28 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A29 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A30 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 D1 -1.04707 0.00000 -0.00002 0.00003 0.00001 -1.04706 D2 1.04731 0.00000 0.00000 0.00002 0.00002 1.04733 D3 -3.14144 0.00000 -0.00002 0.00001 -0.00001 -3.14145 D4 1.04733 0.00000 0.00000 0.00001 0.00001 1.04734 D5 -3.14148 0.00000 0.00002 0.00000 0.00001 -3.14146 D6 -1.04705 0.00000 0.00000 -0.00001 -0.00001 -1.04706 D7 -3.14149 0.00000 -0.00001 0.00002 0.00002 -3.14147 D8 -1.04711 0.00000 0.00001 0.00001 0.00002 -1.04709 D9 1.04732 0.00000 0.00000 0.00000 0.00000 1.04732 D10 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D11 1.04714 0.00000 0.00002 -0.00001 0.00001 1.04716 D12 -1.04724 0.00000 0.00001 0.00001 0.00003 -1.04721 D13 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D14 3.14154 0.00000 0.00001 0.00001 0.00001 3.14156 D15 1.04716 0.00000 0.00000 0.00003 0.00002 1.04718 D16 1.04715 0.00000 0.00002 -0.00001 0.00002 1.04716 D17 -1.04728 0.00000 0.00003 -0.00001 0.00002 -1.04727 D18 3.14152 0.00001 0.00002 0.00001 0.00003 3.14155 D19 1.04721 0.00000 -0.00004 0.00003 -0.00001 1.04720 D20 3.14158 0.00000 -0.00002 0.00002 0.00000 3.14158 D21 -1.04722 0.00000 -0.00002 0.00002 0.00000 -1.04722 D22 -3.14158 0.00000 -0.00004 0.00003 -0.00002 3.14159 D23 -1.04722 0.00000 -0.00002 0.00002 0.00000 -1.04722 D24 1.04717 0.00000 -0.00002 0.00002 0.00000 1.04717 D25 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D26 1.04714 0.00000 0.00001 -0.00001 0.00000 1.04715 D27 3.14153 0.00000 0.00001 -0.00001 0.00000 3.14153 D28 3.14136 0.00001 0.00004 -0.00002 0.00002 3.14138 D29 1.04702 0.00000 0.00003 -0.00003 -0.00001 1.04702 D30 -1.04735 0.00000 0.00002 -0.00002 0.00000 -1.04736 D31 -1.04746 0.00001 0.00005 -0.00003 0.00002 -1.04744 D32 3.14139 0.00000 0.00003 -0.00005 -0.00001 3.14138 D33 1.04701 0.00000 0.00003 -0.00003 -0.00001 1.04701 D34 1.04694 0.00001 0.00004 -0.00002 0.00002 1.04696 D35 -1.04740 0.00000 0.00002 -0.00003 -0.00001 -1.04740 D36 3.14141 0.00000 0.00002 -0.00002 0.00000 3.14141 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-2.211823D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619712 -0.752610 1.532577 2 1 0 -0.162630 -0.741224 2.296184 3 1 0 0.919243 -1.787195 1.344981 4 1 0 1.483939 -0.192646 1.899779 5 6 0 -1.434764 -0.939279 -0.598625 6 1 0 -1.814020 -0.492349 -1.521502 7 1 0 -1.145767 -1.974860 -0.796976 8 1 0 -2.227514 -0.928740 0.154181 9 6 0 -0.493624 1.717474 0.325361 10 1 0 0.364979 2.290000 0.686329 11 1 0 -0.868052 2.177861 -0.592865 12 1 0 -1.281642 1.741571 1.082808 13 6 0 1.308711 -0.025578 -1.259311 14 1 0 0.943349 0.425818 -2.185612 15 1 0 2.176411 0.538238 -0.906471 16 1 0 1.611807 -1.056497 -1.460884 17 15 0 0.000019 0.000011 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093288 1.780250 0.000000 4 H 1.093291 1.780243 1.780245 0.000000 5 C 2.966099 3.168196 3.168267 3.913862 0.000000 6 H 3.913845 4.166983 4.167022 4.761462 1.093290 7 H 3.168222 3.472183 2.981185 4.167030 1.093294 8 H 3.168232 2.981121 3.472323 4.166993 1.093289 9 C 2.966176 3.168422 3.913889 3.168297 2.966114 10 H 3.168359 3.472510 4.167080 2.981286 3.913876 11 H 3.913899 4.167167 4.761443 4.167066 3.168242 12 H 3.168340 2.981400 4.167112 3.472330 3.168221 13 C 2.966130 3.913890 3.168172 3.168354 2.966144 14 H 3.913868 4.761478 4.166905 4.167152 3.168192 15 H 3.168367 4.167149 3.472340 2.981400 3.913874 16 H 3.168187 4.166963 2.981014 3.472268 3.168411 17 P 1.816372 2.418322 2.418267 2.418314 1.816380 6 7 8 9 10 6 H 0.000000 7 H 1.780264 0.000000 8 H 1.780261 1.780237 0.000000 9 C 3.168228 3.913856 3.168300 0.000000 10 H 4.167016 4.761469 4.167072 1.093290 0.000000 11 H 2.981148 4.166999 3.472345 1.093294 1.780247 12 H 3.472212 4.167003 2.981205 1.093288 1.780261 13 C 3.168291 3.168267 3.913891 2.966113 3.168288 14 H 2.981133 3.472172 4.166993 3.168320 3.472425 15 H 4.167002 4.167076 4.761466 3.168137 2.981102 16 H 3.472495 2.981339 4.167150 3.913876 4.167031 17 P 2.418298 2.418292 2.418315 1.816374 2.418321 11 12 13 14 15 11 H 0.000000 12 H 1.780249 0.000000 13 C 3.168216 3.913855 0.000000 14 H 2.981220 4.167057 1.093290 0.000000 15 H 3.472098 4.166938 1.093292 1.780248 0.000000 16 H 4.167040 4.761470 1.093294 1.780260 1.780261 17 P 2.418281 2.418291 1.816377 2.418294 2.418281 16 17 16 H 0.000000 17 P 2.418324 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 -1.415382 -0.458946 1.041777 2 1 0 -1.798700 0.424223 1.559817 3 1 0 -2.211295 -0.882560 0.423430 4 1 0 -1.107280 -1.200984 1.783219 5 6 0 -0.525372 1.232589 -1.226336 6 1 0 0.321449 1.514332 -1.857840 7 1 0 -1.316841 0.817669 -1.856184 8 1 0 -0.904093 2.124335 -0.719739 9 6 0 1.314278 0.701721 1.038990 10 1 0 1.636311 -0.034465 1.780344 11 1 0 2.170433 0.980712 0.418945 12 1 0 0.944983 1.590817 1.557070 13 6 0 0.626476 -1.475354 -0.854446 14 1 0 1.479031 -1.207352 -1.484213 15 1 0 0.945179 -2.222540 -0.122715 16 1 0 -0.159190 -1.904168 -1.482252 17 15 0 0.000001 -0.000005 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091038 3.3090522 3.3089767 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813394738 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998619 -0.026191 0.040563 0.020694 Ang= -6.02 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009134 A.U. after 5 cycles NFock= 5 Conv=0.93D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007942 0.000005122 0.000008640 2 1 0.000000234 0.000003600 0.000006290 3 1 0.000000447 -0.000005080 0.000001350 4 1 0.000001136 0.000001513 -0.000003081 5 6 0.000010608 -0.000007715 0.000006168 6 1 -0.000008251 -0.000006183 -0.000004061 7 1 0.000003035 0.000002465 -0.000002134 8 1 0.000003650 0.000003799 0.000000900 9 6 -0.000005042 -0.000007278 -0.000006566 10 1 -0.000000273 0.000002019 0.000002626 11 1 0.000000672 -0.000008517 -0.000000386 12 1 -0.000000028 0.000001458 0.000005066 13 6 0.000000216 0.000002658 0.000001185 14 1 0.000004435 0.000000225 -0.000002396 15 1 0.000001702 -0.000002991 -0.000002016 16 1 -0.000003991 0.000003045 -0.000000231 17 15 -0.000016492 0.000011861 -0.000011355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016492 RMS 0.000005403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013363 RMS 0.000003877 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 3.84D-06 DEPred=-2.21D-09 R=-1.73D+03 Trust test=-1.73D+03 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 Eigenvalues --- 0.00541 0.00944 0.00991 0.01204 0.03760 Eigenvalues --- 0.04487 0.05404 0.05872 0.06053 0.06102 Eigenvalues --- 0.06102 0.06102 0.06156 0.06263 0.07514 Eigenvalues --- 0.08827 0.12282 0.14910 0.15315 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17089 0.20606 0.21580 0.24123 Eigenvalues --- 0.25064 0.29485 0.32283 0.32461 0.34297 Eigenvalues --- 0.34434 0.34434 0.34434 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34677 0.44409 1.33494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.34836 0.22250 -0.08987 0.15818 0.36082 Iteration 1 RMS(Cart)= 0.00003374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06601 0.00001 0.00001 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00001 -0.00001 -0.00001 2.06602 R4 3.43244 0.00001 0.00000 0.00002 0.00002 3.43246 R5 2.06602 0.00001 0.00000 0.00001 0.00000 2.06602 R6 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R7 2.06602 0.00000 0.00001 -0.00003 -0.00001 2.06600 R8 3.43246 0.00000 0.00002 -0.00005 -0.00003 3.43243 R9 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R10 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R11 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R12 3.43245 -0.00001 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 0.00001 -0.00002 -0.00001 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R16 3.43246 0.00000 0.00001 -0.00001 0.00000 3.43246 A1 1.90260 0.00000 0.00002 -0.00004 -0.00002 1.90258 A2 1.90259 0.00000 0.00001 -0.00003 -0.00002 1.90257 A3 1.91863 0.00000 -0.00002 0.00004 0.00002 1.91865 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91856 0.00000 0.00001 0.00000 0.00001 1.91857 A6 1.91862 0.00000 -0.00002 0.00003 0.00001 1.91863 A7 1.90262 -0.00001 -0.00002 0.00002 0.00001 1.90262 A8 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90261 A9 1.91859 0.00001 0.00003 -0.00003 0.00000 1.91859 A10 1.90258 0.00001 0.00002 -0.00001 0.00001 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91861 -0.00001 -0.00001 0.00001 0.00000 1.91861 A13 1.90259 0.00000 0.00000 0.00000 0.00001 1.90260 A14 1.90262 0.00000 -0.00001 0.00001 -0.00001 1.90261 A15 1.91863 0.00000 -0.00003 0.00004 0.00001 1.91864 A16 1.90260 0.00000 0.00000 0.00000 0.00001 1.90260 A17 1.91857 -0.00001 0.00002 -0.00005 -0.00003 1.91854 A18 1.91859 0.00000 0.00001 0.00000 0.00001 1.91860 A19 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A21 1.91859 0.00001 0.00001 0.00001 0.00001 1.91860 A22 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A23 1.91857 0.00000 0.00001 -0.00001 0.00000 1.91857 A24 1.91862 -0.00001 0.00000 -0.00001 -0.00001 1.91861 A25 1.91060 0.00000 0.00001 0.00000 0.00001 1.91062 A26 1.91068 0.00000 -0.00001 -0.00001 -0.00002 1.91067 A27 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A28 1.91062 0.00000 0.00001 0.00000 0.00000 1.91062 A29 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A30 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91061 D1 -1.04706 0.00000 -0.00004 -0.00002 -0.00006 -1.04712 D2 1.04733 0.00000 -0.00003 -0.00002 -0.00005 1.04727 D3 -3.14145 0.00000 -0.00003 -0.00003 -0.00007 -3.14152 D4 1.04734 0.00000 -0.00002 -0.00004 -0.00006 1.04727 D5 -3.14146 0.00000 -0.00001 -0.00005 -0.00006 -3.14152 D6 -1.04706 0.00000 -0.00001 -0.00006 -0.00007 -1.04713 D7 -3.14147 0.00000 -0.00003 -0.00002 -0.00005 -3.14152 D8 -1.04709 0.00000 -0.00002 -0.00003 -0.00005 -1.04713 D9 1.04732 0.00000 -0.00002 -0.00004 -0.00006 1.04726 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D12 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04721 D13 -1.04720 0.00000 -0.00001 0.00001 0.00000 -1.04720 D14 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D15 1.04718 0.00000 -0.00002 0.00003 0.00001 1.04720 D16 1.04716 0.00000 0.00000 0.00000 0.00000 1.04717 D17 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04725 D18 3.14155 0.00000 -0.00001 0.00002 0.00002 3.14156 D19 1.04720 0.00000 -0.00004 0.00007 0.00003 1.04723 D20 3.14158 0.00000 -0.00003 0.00006 0.00003 -3.14157 D21 -1.04722 0.00000 -0.00003 0.00006 0.00004 -1.04718 D22 3.14159 0.00000 -0.00004 0.00006 0.00002 -3.14158 D23 -1.04722 0.00000 -0.00003 0.00006 0.00003 -1.04719 D24 1.04717 0.00000 -0.00003 0.00006 0.00003 1.04720 D25 -1.04723 0.00000 -0.00002 0.00003 0.00002 -1.04721 D26 1.04715 0.00000 0.00000 0.00003 0.00002 1.04717 D27 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D28 3.14138 0.00000 0.00004 0.00002 0.00006 3.14144 D29 1.04702 0.00000 0.00004 0.00001 0.00005 1.04706 D30 -1.04736 0.00000 0.00003 0.00001 0.00004 -1.04731 D31 -1.04744 0.00000 0.00005 0.00002 0.00007 -1.04737 D32 3.14138 0.00000 0.00005 0.00001 0.00005 3.14143 D33 1.04701 0.00000 0.00004 0.00001 0.00005 1.04706 D34 1.04696 0.00000 0.00004 0.00003 0.00007 1.04704 D35 -1.04740 0.00000 0.00004 0.00002 0.00005 -1.04735 D36 3.14141 0.00000 0.00003 0.00002 0.00005 3.14146 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000097 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-2.376063D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619713 -0.752602 1.532585 2 1 0 -0.162600 -0.741173 2.296224 3 1 0 0.919195 -1.787210 1.345024 4 1 0 1.483966 -0.192666 1.899758 5 6 0 -1.434755 -0.939279 -0.598635 6 1 0 -1.814005 -0.492348 -1.521516 7 1 0 -1.145751 -1.974862 -0.796981 8 1 0 -2.227506 -0.928735 0.154160 9 6 0 -0.493632 1.717463 0.325366 10 1 0 0.364969 2.290005 0.686308 11 1 0 -0.868083 2.177820 -0.592868 12 1 0 -1.281632 1.741568 1.082830 13 6 0 1.308706 -0.025569 -1.259315 14 1 0 0.943375 0.425870 -2.185603 15 1 0 2.176422 0.538203 -0.906448 16 1 0 1.611761 -1.056490 -1.460927 17 15 0 0.000011 0.000004 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093289 1.780240 0.000000 4 H 1.093288 1.780232 1.780244 0.000000 5 C 2.966106 3.168253 3.168260 3.913864 0.000000 6 H 3.913853 4.167036 4.167025 4.761464 1.093292 7 H 3.168226 3.472245 2.981174 4.167018 1.093296 8 H 3.168238 2.981183 3.472299 4.167006 1.093282 9 C 2.966165 3.168399 3.913887 3.168311 2.966104 10 H 3.168366 3.472492 4.167104 2.981320 3.913868 11 H 3.913880 4.167143 4.761433 4.167076 3.168194 12 H 3.168324 2.981369 4.167092 3.472343 3.168235 13 C 2.966141 3.913909 3.168229 3.168341 2.966133 14 H 3.913882 4.761506 4.166969 4.167134 3.168218 15 H 3.168344 4.167125 3.472361 2.981352 3.913860 16 H 3.168220 4.167008 2.981100 3.472280 3.168366 17 P 1.816382 2.418346 2.418285 2.418326 1.816364 6 7 8 9 10 6 H 0.000000 7 H 1.780271 0.000000 8 H 1.780255 1.780237 0.000000 9 C 3.168221 3.913845 3.168280 0.000000 10 H 4.167002 4.761461 4.167061 1.093288 0.000000 11 H 2.981099 4.166956 3.472285 1.093296 1.780251 12 H 3.472235 4.167014 2.981212 1.093287 1.780255 13 C 3.168274 3.168257 3.913875 2.966108 3.168276 14 H 2.981155 3.472208 4.167006 3.168307 3.472381 15 H 4.166996 4.167050 4.761447 3.168155 2.981115 16 H 3.472434 2.981292 4.167109 3.913864 4.167030 17 P 2.418283 2.418274 2.418295 1.816372 2.418329 11 12 13 14 15 11 H 0.000000 12 H 1.780254 0.000000 13 C 3.168199 3.913856 0.000000 14 H 2.981193 4.167058 1.093285 0.000000 15 H 3.472130 4.166948 1.093291 1.780241 0.000000 16 H 4.167002 4.761465 1.093292 1.780249 1.780262 17 P 2.418258 2.418297 1.816378 2.418303 2.418281 16 17 16 H 0.000000 17 P 2.418314 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 -1.557226 -0.433693 0.828381 2 1 0 -2.008734 0.461060 1.265239 3 1 0 -2.254402 -0.868506 0.107156 4 1 0 -1.366992 -1.160578 1.622566 5 6 0 -0.330216 1.207490 -1.316088 6 1 0 0.602735 1.473944 -1.819965 7 1 0 -1.021205 0.781059 -2.048199 8 1 0 -0.775431 2.110586 -0.890098 9 6 0 1.148503 0.720682 1.208625 10 1 0 1.352589 -0.000352 2.004702 11 1 0 2.088940 0.984629 0.717498 12 1 0 0.710867 1.621337 1.647455 13 6 0 0.738945 -1.494474 -0.720920 14 1 0 1.677256 -1.241752 -1.221898 15 1 0 0.941033 -2.226716 0.065380 16 1 0 0.053345 -1.934725 -1.449904 17 15 0 -0.000002 -0.000001 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091054 3.3090485 3.3089956 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815608519 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997147 0.010473 0.074732 0.001882 Ang= 8.66 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012050 A.U. after 5 cycles NFock= 5 Conv=0.91D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002826 -0.000000653 -0.000000262 2 1 0.000000416 0.000001358 -0.000005633 3 1 -0.000001040 0.000000212 0.000000432 4 1 0.000003837 -0.000000069 0.000001954 5 6 0.000004469 0.000003067 -0.000002245 6 1 0.000001761 -0.000003494 0.000000538 7 1 -0.000006688 0.000001093 -0.000002461 8 1 -0.000006987 0.000002565 0.000000541 9 6 0.000004016 0.000003628 -0.000006167 10 1 0.000001935 -0.000000631 0.000001613 11 1 0.000002001 0.000006375 0.000002934 12 1 -0.000002575 0.000001121 0.000001602 13 6 -0.000001987 -0.000005108 0.000007766 14 1 -0.000005356 0.000000131 -0.000005306 15 1 -0.000002714 -0.000001252 0.000001852 16 1 0.000003734 0.000000290 -0.000000125 17 15 0.000002350 -0.000008634 0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008634 RMS 0.000003487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009576 RMS 0.000003167 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.92D-06 DEPred=-2.38D-09 R= 1.23D+03 TightC=F SS= 1.41D+00 RLast= 2.70D-04 DXNew= 8.4090D-02 8.1020D-04 Trust test= 1.23D+03 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 0 Eigenvalues --- 0.00697 0.00995 0.01139 0.01933 0.04798 Eigenvalues --- 0.05420 0.05770 0.05940 0.06102 0.06102 Eigenvalues --- 0.06120 0.06154 0.06259 0.06830 0.07476 Eigenvalues --- 0.10745 0.14910 0.15414 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16424 Eigenvalues --- 0.18364 0.20383 0.21907 0.23811 0.26774 Eigenvalues --- 0.28581 0.31817 0.32952 0.33866 0.34434 Eigenvalues --- 0.34434 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34487 0.35635 0.41236 0.59179 1.00495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.53406 0.39095 0.25504 -0.37512 0.19508 Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R4 3.43246 0.00000 -0.00001 0.00002 0.00001 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06600 0.00000 0.00001 -0.00001 0.00000 2.06601 R8 3.43243 0.00001 0.00001 -0.00002 -0.00001 3.43242 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00001 0.00001 0.00000 0.00001 3.43246 R13 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 -0.00001 0.00001 -0.00001 0.00000 3.43245 A1 1.90258 0.00000 0.00001 -0.00002 -0.00001 1.90258 A2 1.90257 0.00000 0.00001 -0.00001 0.00000 1.90257 A3 1.91865 -0.00001 -0.00001 0.00000 0.00000 1.91865 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A5 1.91857 0.00000 0.00000 0.00001 0.00001 1.91858 A6 1.91863 0.00000 -0.00002 0.00002 0.00000 1.91863 A7 1.90262 -0.00001 0.00000 -0.00001 -0.00001 1.90261 A8 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90261 A9 1.91859 0.00000 0.00000 0.00000 0.00001 1.91860 A10 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A11 1.91858 0.00001 0.00000 0.00001 0.00001 1.91859 A12 1.91861 0.00000 -0.00001 0.00000 0.00000 1.91861 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90261 A15 1.91864 0.00000 -0.00002 0.00001 -0.00001 1.91863 A16 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90260 A17 1.91854 0.00001 0.00002 -0.00001 0.00002 1.91856 A18 1.91860 0.00000 0.00001 0.00000 0.00000 1.91861 A19 1.90259 0.00000 0.00000 0.00001 0.00000 1.90260 A20 1.90260 0.00000 0.00000 0.00000 -0.00001 1.90260 A21 1.91860 0.00000 -0.00001 0.00001 0.00000 1.91860 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A23 1.91857 -0.00001 0.00000 -0.00001 -0.00001 1.91856 A24 1.91861 0.00001 0.00001 0.00000 0.00002 1.91863 A25 1.91062 0.00000 0.00001 0.00002 0.00002 1.91064 A26 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91065 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A29 1.91064 0.00000 0.00000 0.00001 0.00000 1.91065 A30 1.91061 0.00000 -0.00001 0.00000 -0.00001 1.91060 D1 -1.04712 0.00000 -0.00001 -0.00003 -0.00004 -1.04715 D2 1.04727 0.00000 0.00000 -0.00002 -0.00002 1.04725 D3 -3.14152 0.00000 -0.00001 -0.00004 -0.00005 -3.14157 D4 1.04727 0.00000 0.00000 -0.00004 -0.00004 1.04723 D5 -3.14152 0.00000 0.00001 -0.00003 -0.00003 -3.14155 D6 -1.04713 0.00000 0.00000 -0.00005 -0.00005 -1.04718 D7 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D8 -1.04713 0.00000 0.00000 -0.00002 -0.00002 -1.04715 D9 1.04726 0.00000 0.00000 -0.00004 -0.00004 1.04722 D10 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D11 1.04717 0.00000 -0.00002 0.00005 0.00003 1.04720 D12 -1.04721 0.00000 0.00000 0.00004 0.00004 -1.04717 D13 -1.04720 0.00000 -0.00002 0.00004 0.00003 -1.04718 D14 3.14157 0.00000 -0.00002 0.00004 0.00002 3.14159 D15 1.04720 0.00000 -0.00001 0.00004 0.00003 1.04723 D16 1.04717 0.00000 -0.00001 0.00005 0.00004 1.04720 D17 -1.04725 0.00000 -0.00001 0.00005 0.00004 -1.04721 D18 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 1.04723 0.00000 -0.00003 -0.00003 -0.00006 1.04717 D20 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14158 D21 -1.04718 0.00000 -0.00003 0.00000 -0.00003 -1.04722 D22 -3.14158 0.00000 -0.00003 -0.00002 -0.00006 3.14155 D23 -1.04719 0.00000 -0.00002 -0.00001 -0.00003 -1.04722 D24 1.04720 0.00000 -0.00003 0.00000 -0.00003 1.04717 D25 -1.04721 0.00000 -0.00002 -0.00003 -0.00005 -1.04726 D26 1.04717 0.00000 -0.00001 -0.00001 -0.00002 1.04715 D27 3.14156 0.00000 -0.00002 0.00000 -0.00002 3.14154 D28 3.14144 0.00000 0.00001 0.00000 0.00001 3.14146 D29 1.04706 0.00000 -0.00001 -0.00001 -0.00001 1.04705 D30 -1.04731 0.00000 0.00000 -0.00002 -0.00002 -1.04733 D31 -1.04737 0.00000 0.00000 0.00001 0.00001 -1.04736 D32 3.14143 0.00000 -0.00001 -0.00001 -0.00002 3.14142 D33 1.04706 0.00000 0.00000 -0.00002 -0.00002 1.04704 D34 1.04704 0.00000 0.00001 0.00000 0.00001 1.04704 D35 -1.04735 0.00000 0.00000 -0.00001 -0.00002 -1.04737 D36 3.14146 0.00000 0.00001 -0.00003 -0.00002 3.14144 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000080 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-9.816208D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619728 -0.752597 1.532587 2 1 0 -0.162566 -0.741134 2.296244 3 1 0 0.919185 -1.787216 1.345052 4 1 0 1.484001 -0.192664 1.899728 5 6 0 -1.434761 -0.939288 -0.598648 6 1 0 -1.813992 -0.492376 -1.521546 7 1 0 -1.145775 -1.974877 -0.796977 8 1 0 -2.227529 -0.928712 0.154131 9 6 0 -0.493633 1.717456 0.325371 10 1 0 0.364968 2.289974 0.686350 11 1 0 -0.868051 2.177846 -0.592860 12 1 0 -1.281653 1.741566 1.082818 13 6 0 1.308697 -0.025570 -1.259314 14 1 0 0.943362 0.425865 -2.185605 15 1 0 2.176399 0.538216 -0.906437 16 1 0 1.611777 -1.056480 -1.460932 17 15 0 0.000000 -0.000011 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093289 1.780236 0.000000 4 H 1.093290 1.780231 1.780247 0.000000 5 C 2.966133 3.168303 3.168282 3.913886 0.000000 6 H 3.913878 4.167086 4.167043 4.761481 1.093292 7 H 3.168256 3.472296 2.981202 4.167041 1.093294 8 H 3.168286 2.981259 3.472338 4.167053 1.093284 9 C 2.966160 3.168377 3.913889 3.168311 2.966112 10 H 3.168321 3.472415 4.167076 2.981277 3.913870 11 H 3.913886 4.167142 4.761452 4.167069 3.168236 12 H 3.168342 2.981368 4.167104 3.472381 3.168241 13 C 2.966135 3.913903 3.168255 3.168312 2.966129 14 H 3.913882 4.761506 4.166996 4.167112 3.168209 15 H 3.168321 4.167092 3.472380 2.981302 3.913851 16 H 3.168228 4.167026 2.981142 3.472254 3.168385 17 P 1.816387 2.418349 2.418297 2.418332 1.816360 6 7 8 9 10 6 H 0.000000 7 H 1.780260 0.000000 8 H 1.780252 1.780242 0.000000 9 C 3.168250 3.913858 3.168268 0.000000 10 H 4.167031 4.761467 4.167042 1.093288 0.000000 11 H 2.981165 4.167002 3.472302 1.093296 1.780249 12 H 3.472261 4.167019 2.981196 1.093290 1.780252 13 C 3.168258 3.168279 3.913871 2.966102 3.168277 14 H 2.981132 3.472225 4.166989 3.168306 3.472401 15 H 4.166977 4.167068 4.761435 3.168127 2.981092 16 H 3.472432 2.981339 4.167136 3.913867 4.167027 17 P 2.418285 2.418280 2.418290 1.816378 2.418326 11 12 13 14 15 11 H 0.000000 12 H 1.780254 0.000000 13 C 3.168191 3.913855 0.000000 14 H 2.981189 4.167055 1.093288 0.000000 15 H 3.472087 4.166930 1.093290 1.780246 0.000000 16 H 4.167009 4.761477 1.093291 1.780247 1.780258 17 P 2.418276 2.418307 1.816376 2.418303 2.418271 16 17 16 H 0.000000 17 P 2.418323 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 -1.694734 -0.368409 0.539842 2 1 0 -2.020139 0.370795 1.276711 3 1 0 -2.373252 -0.339722 -0.316937 4 1 0 -1.733890 -1.363050 0.991991 5 6 0 0.050847 1.654103 -0.748699 6 1 0 1.068263 1.883618 -1.076532 7 1 0 -0.618833 1.693103 -1.612007 8 1 0 -0.265605 2.403599 -0.018367 9 6 0 1.116197 -0.050966 1.432033 10 1 0 1.091370 -1.043991 1.888719 11 1 0 2.139023 0.169862 1.115239 12 1 0 0.805209 0.689887 2.173454 13 6 0 0.527700 -1.234739 -1.223172 14 1 0 1.547488 -1.019825 -1.553510 15 1 0 0.500017 -2.233762 -0.779924 16 1 0 -0.139612 -1.210576 -2.088849 17 15 0 -0.000006 0.000008 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090864 3.3090406 3.3090008 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813017022 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974327 -0.196890 0.037890 0.102404 Ang= -26.02 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010041 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001309 0.000004194 -0.000002991 2 1 -0.000003389 0.000002556 -0.000004119 3 1 0.000000560 -0.000003939 0.000000620 4 1 0.000002906 0.000000079 -0.000001955 5 6 0.000002813 0.000000542 -0.000004214 6 1 -0.000001008 0.000000935 0.000003158 7 1 -0.000001662 0.000002417 -0.000000404 8 1 -0.000005126 -0.000003515 0.000003705 9 6 -0.000000375 0.000003372 -0.000005255 10 1 0.000003701 -0.000003452 -0.000000866 11 1 -0.000004252 0.000001459 0.000001990 12 1 -0.000001601 0.000002194 0.000001668 13 6 -0.000002421 0.000001077 0.000002201 14 1 -0.000000330 0.000003094 -0.000000145 15 1 0.000004528 -0.000002077 -0.000001952 16 1 0.000001427 -0.000000572 0.000000719 17 15 0.000005540 -0.000008363 0.000007840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008363 RMS 0.000003149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009103 RMS 0.000002568 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.01D-06 DEPred=-9.82D-10 R=-2.05D+03 Trust test=-2.05D+03 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 0 Eigenvalues --- 0.00599 0.00947 0.01127 0.02185 0.04646 Eigenvalues --- 0.05255 0.05693 0.05850 0.06049 0.06102 Eigenvalues --- 0.06138 0.06149 0.06236 0.06671 0.07612 Eigenvalues --- 0.12141 0.14772 0.14964 0.15845 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17235 Eigenvalues --- 0.19766 0.21718 0.23259 0.23934 0.28010 Eigenvalues --- 0.31032 0.32075 0.33355 0.34051 0.34390 Eigenvalues --- 0.34434 0.34434 0.34435 0.34435 0.34435 Eigenvalues --- 0.35502 0.37807 0.50189 0.55247 1.00043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.73065 0.25501 0.18629 -0.00232 -0.16962 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R4 3.43247 -0.00001 0.00000 0.00000 0.00000 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R8 3.43242 0.00000 -0.00001 0.00001 0.00000 3.43243 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R12 3.43246 0.00000 0.00000 0.00001 0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00001 0.00001 0.00001 3.43246 A1 1.90258 0.00000 0.00000 0.00001 0.00001 1.90258 A2 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A3 1.91865 -0.00001 0.00001 -0.00002 -0.00002 1.91863 A4 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A5 1.91858 0.00000 0.00000 0.00001 0.00001 1.91860 A6 1.91863 0.00000 0.00000 -0.00001 -0.00001 1.91861 A7 1.90261 0.00000 0.00001 -0.00002 -0.00001 1.90259 A8 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A9 1.91860 0.00000 0.00000 0.00002 0.00001 1.91861 A10 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A11 1.91859 0.00000 0.00000 0.00001 0.00000 1.91859 A12 1.91861 0.00000 0.00000 0.00000 -0.00001 1.91860 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A15 1.91863 -0.00001 0.00000 -0.00002 -0.00003 1.91861 A16 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A17 1.91856 0.00000 0.00000 0.00003 0.00003 1.91859 A18 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 A19 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91860 0.00000 0.00000 0.00000 0.00000 1.91861 A22 1.90261 0.00000 0.00000 -0.00002 -0.00001 1.90260 A23 1.91856 0.00001 0.00000 0.00001 0.00001 1.91857 A24 1.91863 0.00000 0.00000 0.00001 0.00001 1.91864 A25 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A27 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A28 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91060 0.00000 0.00000 0.00000 -0.00001 1.91060 D1 -1.04715 0.00000 0.00000 -0.00003 -0.00003 -1.04719 D2 1.04725 0.00000 0.00000 -0.00002 -0.00002 1.04723 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 1.04723 0.00000 0.00000 -0.00003 -0.00002 1.04721 D5 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D6 -1.04718 0.00000 0.00000 -0.00004 -0.00004 -1.04722 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00002 -3.14158 D8 -1.04715 0.00000 0.00000 -0.00002 -0.00001 -1.04717 D9 1.04722 0.00000 0.00000 -0.00003 -0.00003 1.04718 D10 -3.14157 0.00000 -0.00001 0.00000 -0.00002 -3.14159 D11 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04718 D12 -1.04717 0.00000 -0.00001 0.00000 -0.00001 -1.04718 D13 -1.04718 0.00000 -0.00001 -0.00001 -0.00002 -1.04720 D14 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D15 1.04723 0.00000 0.00000 -0.00001 -0.00002 1.04721 D16 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D17 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D18 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D19 1.04717 0.00000 0.00000 -0.00004 -0.00003 1.04714 D20 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D21 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D22 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D23 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D24 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D25 -1.04726 0.00000 0.00000 -0.00001 -0.00001 -1.04727 D26 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D27 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D28 3.14146 0.00000 0.00001 0.00003 0.00005 3.14150 D29 1.04705 0.00000 0.00001 0.00002 0.00003 1.04707 D30 -1.04733 0.00000 0.00001 0.00001 0.00002 -1.04731 D31 -1.04736 0.00000 0.00001 0.00004 0.00005 -1.04731 D32 3.14142 0.00000 0.00001 0.00002 0.00003 3.14144 D33 1.04704 0.00000 0.00001 0.00001 0.00003 1.04706 D34 1.04704 0.00000 0.00002 0.00003 0.00004 1.04709 D35 -1.04737 0.00000 0.00001 0.00001 0.00002 -1.04734 D36 3.14144 0.00000 0.00001 0.00000 0.00002 3.14146 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-7.131984D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619734 -0.752586 1.532590 2 1 0 -0.162558 -0.741085 2.296248 3 1 0 0.919181 -1.787216 1.345084 4 1 0 1.484018 -0.192644 1.899697 5 6 0 -1.434770 -0.939302 -0.598658 6 1 0 -1.814016 -0.492389 -1.521548 7 1 0 -1.145781 -1.974883 -0.797007 8 1 0 -2.227537 -0.928733 0.154131 9 6 0 -0.493641 1.717449 0.325372 10 1 0 0.364974 2.289937 0.686369 11 1 0 -0.868044 2.177871 -0.592847 12 1 0 -1.281663 1.741572 1.082822 13 6 0 1.308699 -0.025572 -1.259311 14 1 0 0.943380 0.425892 -2.185599 15 1 0 2.176413 0.538188 -0.906420 16 1 0 1.611775 -1.056479 -1.460956 17 15 0 -0.000011 -0.000023 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780242 0.000000 4 H 1.093293 1.780240 1.780252 0.000000 5 C 2.966153 3.168327 3.168308 3.913898 0.000000 6 H 3.913898 4.167101 4.167076 4.761490 1.093291 7 H 3.168292 3.472350 2.981248 4.167065 1.093291 8 H 3.168301 2.981278 3.472348 4.167070 1.093289 9 C 2.966151 3.168337 3.913893 3.168294 2.966122 10 H 3.168271 3.472333 4.167041 2.981213 3.913867 11 H 3.913891 4.167119 4.761477 4.167050 3.168277 12 H 3.168348 2.981340 4.167115 3.472387 3.168265 13 C 2.966131 3.913893 3.168278 3.168277 2.966140 14 H 3.913884 4.761501 4.167032 4.167075 3.168238 15 H 3.168299 4.167062 3.472378 2.981244 3.913865 16 H 3.168251 4.167051 2.981195 3.472250 3.168394 17 P 1.816387 2.418335 2.418309 2.418323 1.816362 6 7 8 9 10 6 H 0.000000 7 H 1.780248 0.000000 8 H 1.780251 1.780250 0.000000 9 C 3.168263 3.913865 3.168280 0.000000 10 H 4.167041 4.761457 4.167040 1.093289 0.000000 11 H 2.981214 4.167035 3.472345 1.093294 1.780248 12 H 3.472280 4.167045 2.981220 1.093294 1.780251 13 C 3.168286 3.168282 3.913883 2.966104 3.168259 14 H 2.981180 3.472247 4.167020 3.168300 3.472379 15 H 4.167013 4.167070 4.761450 3.168147 2.981092 16 H 3.472450 2.981344 4.167150 3.913875 4.167015 17 P 2.418295 2.418281 2.418291 1.816383 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168208 3.913868 0.000000 14 H 2.981199 4.167062 1.093292 0.000000 15 H 3.472118 4.166954 1.093291 1.780248 0.000000 16 H 4.167029 4.761500 1.093290 1.780247 1.780250 17 P 2.418299 2.418323 1.816382 2.418313 2.418283 16 17 16 H 0.000000 17 P 2.418336 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 -1.740635 0.319729 0.408948 2 1 0 -1.804699 1.045476 1.224101 3 1 0 -2.261503 0.719257 -0.465329 4 1 0 -2.227016 -0.608774 0.719762 5 6 0 0.795637 1.549715 -0.514371 6 1 0 1.844391 1.365694 -0.762437 7 1 0 0.287677 1.955506 -1.393345 8 1 0 0.744517 2.281720 0.296084 9 6 0 0.853089 -0.662982 1.460104 10 1 0 0.379875 -1.596462 1.776276 11 1 0 1.902120 -0.858303 1.222039 12 1 0 0.802330 0.057766 2.280614 13 6 0 0.091912 -1.206486 -1.354676 14 1 0 1.137083 -1.404452 -1.607093 15 1 0 -0.385039 -2.142776 -1.052744 16 1 0 -0.419735 -0.814817 -2.237907 17 15 0 -0.000001 0.000020 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090614 3.3090385 3.3089921 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808540052 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974588 -0.061703 0.036261 0.212265 Ang= -25.89 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012868 A.U. after 5 cycles NFock= 5 Conv=0.96D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000525 -0.000001179 0.000000183 2 1 -0.000001501 0.000001828 -0.000000991 3 1 0.000000001 0.000000857 -0.000002359 4 1 -0.000002023 -0.000002184 -0.000001626 5 6 -0.000001204 -0.000013782 -0.000005866 6 1 -0.000001331 -0.000001015 -0.000002321 7 1 0.000001377 0.000000858 0.000000968 8 1 -0.000001667 -0.000002896 0.000002082 9 6 -0.000008288 -0.000008936 -0.000004093 10 1 0.000001251 0.000001926 0.000000022 11 1 -0.000000277 -0.000002411 0.000001536 12 1 0.000000802 -0.000003534 -0.000004284 13 6 0.000000598 0.000002442 0.000000824 14 1 0.000000787 0.000002775 0.000001551 15 1 0.000001727 0.000000328 -0.000003667 16 1 -0.000001517 -0.000002541 0.000003425 17 15 0.000011788 0.000027465 0.000014615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027465 RMS 0.000005690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012629 RMS 0.000003205 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.83D-06 DEPred=-7.13D-10 R= 3.96D+03 TightC=F SS= 1.41D+00 RLast= 1.65D-04 DXNew= 8.4090D-02 4.9523D-04 Trust test= 3.96D+03 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 -1 0 Eigenvalues --- 0.00724 0.00834 0.01137 0.02576 0.04930 Eigenvalues --- 0.05628 0.05818 0.06003 0.06064 0.06114 Eigenvalues --- 0.06141 0.06239 0.06644 0.07518 0.09116 Eigenvalues --- 0.12148 0.14715 0.15336 0.15916 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17144 0.19035 Eigenvalues --- 0.20731 0.21590 0.23664 0.25648 0.28160 Eigenvalues --- 0.31522 0.32947 0.33488 0.33954 0.34407 Eigenvalues --- 0.34434 0.34435 0.34435 0.34435 0.34852 Eigenvalues --- 0.37937 0.44742 0.51877 0.57884 1.39318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.68724 0.02485 0.16855 0.02637 0.09299 Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R8 3.43243 0.00001 0.00001 0.00000 0.00001 3.43244 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43246 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A3 1.91863 0.00000 0.00000 -0.00001 -0.00001 1.91862 A4 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A5 1.91860 0.00000 -0.00001 0.00000 0.00000 1.91859 A6 1.91861 0.00000 0.00000 0.00000 0.00001 1.91862 A7 1.90259 0.00000 0.00001 0.00000 0.00000 1.90260 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91861 0.00000 0.00000 0.00000 0.00000 1.91860 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A12 1.91860 0.00000 0.00000 0.00000 0.00001 1.91861 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90260 0.00000 0.00001 0.00000 0.00001 1.90260 A15 1.91861 0.00000 0.00001 -0.00001 0.00000 1.91861 A16 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91859 0.00000 -0.00001 0.00002 0.00001 1.91859 A18 1.91862 0.00000 -0.00001 0.00000 -0.00001 1.91861 A19 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90259 0.00000 0.00000 0.00000 0.00001 1.90260 A21 1.91861 0.00000 0.00000 0.00000 -0.00001 1.91860 A22 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A23 1.91857 0.00001 0.00000 0.00001 0.00001 1.91858 A24 1.91864 -0.00001 -0.00001 0.00000 -0.00001 1.91863 A25 1.91066 -0.00001 -0.00002 0.00000 -0.00001 1.91064 A26 1.91064 0.00000 0.00001 0.00000 0.00002 1.91065 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A30 1.91060 0.00000 0.00001 0.00000 0.00000 1.91060 D1 -1.04719 0.00000 0.00003 -0.00003 -0.00001 -1.04719 D2 1.04723 0.00000 0.00002 -0.00002 0.00000 1.04722 D3 3.14158 0.00000 0.00004 -0.00003 0.00001 3.14159 D4 1.04721 0.00000 0.00003 -0.00004 -0.00001 1.04720 D5 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14158 D6 -1.04722 0.00000 0.00004 -0.00003 0.00001 -1.04721 D7 -3.14158 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D8 -1.04717 0.00000 0.00001 -0.00002 -0.00001 -1.04718 D9 1.04718 0.00000 0.00003 -0.00003 0.00001 1.04719 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 1.04718 0.00000 -0.00001 0.00000 0.00000 1.04718 D12 -1.04718 0.00000 -0.00001 0.00001 0.00000 -1.04719 D13 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D14 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D15 1.04721 0.00000 -0.00001 0.00000 0.00000 1.04720 D16 1.04719 0.00000 -0.00001 0.00001 0.00000 1.04720 D17 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D18 -3.14159 0.00000 -0.00001 0.00001 -0.00001 3.14159 D19 1.04714 0.00000 0.00003 -0.00002 0.00000 1.04714 D20 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D21 -1.04723 0.00000 0.00001 -0.00002 -0.00001 -1.04724 D22 3.14152 0.00000 0.00003 -0.00002 0.00000 3.14152 D23 -1.04724 0.00000 0.00001 -0.00001 0.00000 -1.04724 D24 1.04716 0.00000 0.00001 -0.00002 -0.00001 1.04715 D25 -1.04727 0.00000 0.00002 -0.00002 0.00000 -1.04727 D26 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D27 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D28 3.14150 0.00000 -0.00003 0.00001 -0.00002 3.14149 D29 1.04707 0.00000 -0.00001 0.00001 0.00000 1.04708 D30 -1.04731 0.00000 -0.00001 0.00001 0.00001 -1.04730 D31 -1.04731 0.00000 -0.00003 0.00001 -0.00001 -1.04733 D32 3.14144 0.00000 -0.00001 0.00002 0.00001 3.14145 D33 1.04706 0.00000 -0.00001 0.00001 0.00001 1.04707 D34 1.04709 0.00000 -0.00003 0.00001 -0.00001 1.04707 D35 -1.04734 0.00000 -0.00001 0.00002 0.00001 -1.04733 D36 3.14146 0.00000 -0.00001 0.00002 0.00001 3.14147 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000037 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-3.315353D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.01 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0097 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9294 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0108 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9275 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9284 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0107 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.011 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9282 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0109 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9271 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9279 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0106 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0108 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9281 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0107 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9269 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9287 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0105 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0105 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9281 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0108 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9259 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9299 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4726 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4716 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4705 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4711 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4722 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4692 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9993 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0017 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.9991 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0006 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.9985 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0011 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.9993 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9983 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9991 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) -179.9997 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 59.999 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9991 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -60.0001 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 179.9987 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0006 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) 59.9997 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -60.0016 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0003 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9964 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9983 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0018 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9958 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0023 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9976 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0043 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9976 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9975 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9948 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9928 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0064 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0066 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9915 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9923 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9936 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0083 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619734 -0.752586 1.532590 2 1 0 -0.162558 -0.741085 2.296248 3 1 0 0.919181 -1.787216 1.345084 4 1 0 1.484018 -0.192644 1.899697 5 6 0 -1.434770 -0.939302 -0.598658 6 1 0 -1.814016 -0.492389 -1.521548 7 1 0 -1.145781 -1.974883 -0.797007 8 1 0 -2.227537 -0.928733 0.154131 9 6 0 -0.493641 1.717449 0.325372 10 1 0 0.364974 2.289937 0.686369 11 1 0 -0.868044 2.177871 -0.592847 12 1 0 -1.281663 1.741572 1.082822 13 6 0 1.308699 -0.025572 -1.259311 14 1 0 0.943380 0.425892 -2.185599 15 1 0 2.176413 0.538188 -0.906420 16 1 0 1.611775 -1.056479 -1.460956 17 15 0 -0.000011 -0.000023 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780242 0.000000 4 H 1.093293 1.780240 1.780252 0.000000 5 C 2.966153 3.168327 3.168308 3.913898 0.000000 6 H 3.913898 4.167101 4.167076 4.761490 1.093291 7 H 3.168292 3.472350 2.981248 4.167065 1.093291 8 H 3.168301 2.981278 3.472348 4.167070 1.093289 9 C 2.966151 3.168337 3.913893 3.168294 2.966122 10 H 3.168271 3.472333 4.167041 2.981213 3.913867 11 H 3.913891 4.167119 4.761477 4.167050 3.168277 12 H 3.168348 2.981340 4.167115 3.472387 3.168265 13 C 2.966131 3.913893 3.168278 3.168277 2.966140 14 H 3.913884 4.761501 4.167032 4.167075 3.168238 15 H 3.168299 4.167062 3.472378 2.981244 3.913865 16 H 3.168251 4.167051 2.981195 3.472250 3.168394 17 P 1.816387 2.418335 2.418309 2.418323 1.816362 6 7 8 9 10 6 H 0.000000 7 H 1.780248 0.000000 8 H 1.780251 1.780250 0.000000 9 C 3.168263 3.913865 3.168280 0.000000 10 H 4.167041 4.761457 4.167040 1.093289 0.000000 11 H 2.981214 4.167035 3.472345 1.093294 1.780248 12 H 3.472280 4.167045 2.981220 1.093294 1.780251 13 C 3.168286 3.168282 3.913883 2.966104 3.168259 14 H 2.981180 3.472247 4.167020 3.168300 3.472379 15 H 4.167013 4.167070 4.761450 3.168147 2.981092 16 H 3.472450 2.981344 4.167150 3.913875 4.167015 17 P 2.418295 2.418281 2.418291 1.816383 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168208 3.913868 0.000000 14 H 2.981199 4.167062 1.093292 0.000000 15 H 3.472118 4.166954 1.093291 1.780248 0.000000 16 H 4.167029 4.761500 1.093290 1.780247 1.780250 17 P 2.418299 2.418323 1.816382 2.418313 2.418283 16 17 16 H 0.000000 17 P 2.418336 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 -1.740635 0.319729 0.408948 2 1 0 -1.804699 1.045476 1.224101 3 1 0 -2.261503 0.719257 -0.465329 4 1 0 -2.227016 -0.608774 0.719762 5 6 0 0.795637 1.549715 -0.514371 6 1 0 1.844391 1.365694 -0.762437 7 1 0 0.287677 1.955506 -1.393345 8 1 0 0.744517 2.281720 0.296084 9 6 0 0.853089 -0.662982 1.460104 10 1 0 0.379875 -1.596462 1.776276 11 1 0 1.902120 -0.858303 1.222039 12 1 0 0.802330 0.057766 2.280614 13 6 0 0.091912 -1.206486 -1.354676 14 1 0 1.137083 -1.404452 -1.607093 15 1 0 -0.385039 -2.142776 -1.052744 16 1 0 -0.419735 -0.814817 -2.237907 17 15 0 -0.000001 0.000020 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090614 3.3090385 3.3089921 ********************************************************************** 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 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71621 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09569 Alpha virt. eigenvalues -- 1.09569 1.09572 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50576 1.50578 Alpha virt. eigenvalues -- 1.50579 1.75111 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88007 1.93273 1.93273 1.93273 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14681 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65367 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135745 0.377514 0.377513 0.377514 -0.032265 0.001668 2 H 0.377514 0.484055 -0.016361 -0.016361 -0.001795 0.000006 3 H 0.377513 -0.016361 0.484058 -0.016360 -0.001795 0.000006 4 H 0.377514 -0.016361 -0.016360 0.484054 0.001668 -0.000029 5 C -0.032265 -0.001795 -0.001795 0.001668 5.135737 0.377513 6 H 0.001668 0.000006 0.000006 -0.000029 0.377513 0.484051 7 H -0.001795 -0.000137 0.000785 0.000006 0.377515 -0.016359 8 H -0.001795 0.000785 -0.000137 0.000006 0.377514 -0.016360 9 C -0.032266 -0.001795 0.001668 -0.001795 -0.032266 -0.001795 10 H -0.001795 -0.000137 0.000006 0.000785 0.001668 0.000006 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000785 12 H -0.001795 0.000785 0.000006 -0.000137 -0.001795 -0.000137 13 C -0.032267 0.001668 -0.001795 -0.001795 -0.032267 -0.001795 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 0.000785 15 H -0.001795 0.000006 -0.000137 0.000785 0.001668 0.000006 16 H -0.001795 0.000006 0.000785 -0.000137 -0.001794 -0.000137 17 P 0.345290 -0.021433 -0.021435 -0.021433 0.345296 -0.021434 7 8 9 10 11 12 1 C -0.001795 -0.001795 -0.032266 -0.001795 0.001668 -0.001795 2 H -0.000137 0.000785 -0.001795 -0.000137 0.000006 0.000785 3 H 0.000785 -0.000137 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 C 0.377515 0.377514 -0.032266 0.001668 -0.001795 -0.001795 6 H -0.016359 -0.016360 -0.001795 0.000006 0.000785 -0.000137 7 H 0.484052 -0.016359 0.001668 -0.000029 0.000006 0.000006 8 H -0.016359 0.484052 -0.001795 0.000006 -0.000137 0.000785 9 C 0.001668 -0.001795 5.135738 0.377514 0.377513 0.377516 10 H -0.000029 0.000006 0.377514 0.484058 -0.016361 -0.016360 11 H 0.000006 -0.000137 0.377513 -0.016361 0.484059 -0.016360 12 H 0.000006 0.000785 0.377516 -0.016360 -0.016360 0.484057 13 C -0.001795 0.001668 -0.032268 -0.001795 -0.001795 0.001668 14 H -0.000137 0.000006 -0.001795 -0.000137 0.000785 0.000006 15 H 0.000006 -0.000029 -0.001796 0.000785 -0.000137 0.000006 16 H 0.000785 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021436 -0.021436 0.345289 -0.021434 -0.021434 -0.021436 13 14 15 16 17 1 C -0.032267 0.001668 -0.001795 -0.001795 0.345290 2 H 0.001668 -0.000029 0.000006 0.000006 -0.021433 3 H -0.001795 0.000006 -0.000137 0.000785 -0.021435 4 H -0.001795 0.000006 0.000785 -0.000137 -0.021433 5 C -0.032267 -0.001795 0.001668 -0.001794 0.345296 6 H -0.001795 0.000785 0.000006 -0.000137 -0.021434 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021436 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 9 C -0.032268 -0.001795 -0.001796 0.001668 0.345289 10 H -0.001795 -0.000137 0.000785 0.000006 -0.021434 11 H -0.001795 0.000785 -0.000137 0.000006 -0.021434 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 13 C 5.135746 0.377513 0.377514 0.377515 0.345291 14 H 0.377513 0.484056 -0.016360 -0.016360 -0.021434 15 H 0.377514 -0.016360 0.484057 -0.016360 -0.021435 16 H 0.377515 -0.016360 -0.016360 0.484054 -0.021435 17 P 0.345291 -0.021434 -0.021435 -0.021435 13.150628 Mulliken charges: 1 1 C -0.511014 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511013 6 H 0.193223 7 H 0.193221 8 H 0.193223 9 C -0.511005 10 H 0.193217 11 H 0.193216 12 H 0.193216 13 C -0.511012 14 H 0.193218 15 H 0.193217 16 H 0.193219 17 P 0.725419 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068641 5 C 0.068653 9 C 0.068644 13 C 0.068642 17 P 0.725419 Electronic spatial extent (au): = 603.1067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2638 YY= -31.2640 ZZ= -31.2641 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0002 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7847 YYY= 0.7345 ZZZ= 0.2402 XYY= 0.9643 XXY= 0.6271 XXZ= 0.8449 XZZ= 0.8200 YZZ= -1.3608 YYZ= -1.0852 XYZ= -0.6612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.9627 YYYY= -238.8990 ZZZZ= -239.0868 XXXY= -3.2234 XXXZ= -3.6945 YYYX= 6.0993 YYYZ= 0.1276 ZZZX= 5.3793 ZZZY= 1.8265 XXYY= -80.9410 XXZZ= -80.7455 YYZZ= -75.8075 XXYZ= -1.9540 YYXZ= -1.6862 ZZXY= -2.8756 N-N= 2.626808540052D+02 E-N=-1.693578838243D+03 KE= 4.978542800485D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|NL41 1|03-Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||Title Card Required||1,1|C,0.6197337753,-0.75258 62163,1.5325899059|H,-0.1625575384,-0.7410850459,2.2962483547|H,0.9191 809028,-1.7872164853,1.3450838918|H,1.4840182883,-0.1926439571,1.89969 65045|C,-1.4347697329,-0.9393017669,-0.5986576481|H,-1.8140159726,-0.4 923894807,-1.5215479586|H,-1.1457812427,-1.9748828474,-0.7970071618|H, -2.2275369099,-0.9287327134,0.1541305744|C,-0.4936405379,1.7174493474, 0.3253719142|H,0.3649742913,2.2899368729,0.6863687027|H,-0.8680436606, 2.1778706535,-0.5928467883|H,-1.281663085,1.7415724606,1.0828216187|C, 1.3086992843,-0.0255719192,-1.2593108993|H,0.9433798531,0.42589156,-2. 1855991964|H,2.1764133026,0.5381882056,-0.9064198916|H,1.6117748722,-1 .0564785135,-1.4609563298|P,-0.0000108899,-0.0000231542,0.000001407||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.8270129|RMSD=9.643e-010|RMSF =5.690e-006|Dipole=-0.0000144,-0.0000292,0.0000004|Quadrupole=-0.00000 26,-0.0000616,0.0000642,0.0000539,0.0001056,-0.0000617|PG=C01 [X(C4H12 P1)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 6 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 14:34:35 2014.