Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70062/Gau-4122.inp -scrdir=/home/scan-user-1/run/70062/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4123. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3695023.cx1b/rwf --------------------------------------------- # opt rhf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- pch4plus optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.54876 -0.22394 0.78306 H -1.90022 -0.73433 1.66671 H -1.90022 0.79652 0.78325 H -1.90022 -0.73401 -0.10078 C 0.44579 0.48139 -0.43825 H 0.08186 1.49744 -0.43054 H 1.52505 0.47703 -0.43061 H 0.08194 -0.03316 -1.31445 C 0.44579 -1.6343 0.78289 H 0.08193 -2.13583 1.6666 H 0.08186 -2.13564 -0.10089 H 1.52504 -1.62551 0.78285 C 0.44579 0.48109 2.00456 H 0.08185 -0.03362 2.88062 H 1.52504 0.47665 1.99697 H 0.08193 1.49717 1.99705 P -0.05285 -0.22394 0.78306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 estimate D2E/DX2 ! ! R2 R(1,3) 1.0793 estimate D2E/DX2 ! ! R3 R(1,4) 1.0793 estimate D2E/DX2 ! ! R4 R(1,17) 1.4959 estimate D2E/DX2 ! ! R5 R(5,6) 1.0793 estimate D2E/DX2 ! ! R6 R(5,7) 1.0793 estimate D2E/DX2 ! ! R7 R(5,8) 1.0793 estimate D2E/DX2 ! ! R8 R(5,17) 1.4959 estimate D2E/DX2 ! ! R9 R(9,10) 1.0793 estimate D2E/DX2 ! ! R10 R(9,11) 1.0793 estimate D2E/DX2 ! ! R11 R(9,12) 1.0793 estimate D2E/DX2 ! ! R12 R(9,17) 1.4959 estimate D2E/DX2 ! ! R13 R(13,14) 1.0793 estimate D2E/DX2 ! ! R14 R(13,15) 1.0793 estimate D2E/DX2 ! ! R15 R(13,16) 1.0793 estimate D2E/DX2 ! ! R16 R(13,17) 1.4959 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9339 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9339 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.0045 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9338 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.0045 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.0045 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.9338 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.9339 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.0045 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.9339 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.0045 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.0046 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.9338 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.9338 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.0046 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.9338 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.0045 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.0046 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.9338 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.9339 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.0045 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.9338 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.0046 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.0046 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9966 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9965 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0035 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0034 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9966 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9966 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9966 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0035 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9966 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9973 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9973 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0027 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9972 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0028 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9972 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0027 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9973 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9973 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -60.0026 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9973 estimate D2E/DX2 ! ! D21 D(10,9,17,13) 59.9973 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 59.9974 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0026 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 179.9974 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 179.9973 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9973 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -60.0027 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9974 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9974 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0026 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9973 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0027 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9973 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0027 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9973 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9973 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548759 -0.223939 0.783061 2 1 0 -1.900224 -0.734330 1.666711 3 1 0 -1.900221 0.796521 0.783246 4 1 0 -1.900220 -0.734008 -0.100778 5 6 0 0.445791 0.481388 -0.438254 6 1 0 0.081856 1.497439 -0.430540 7 1 0 1.525045 0.477034 -0.430614 8 1 0 0.081938 -0.033157 -1.314449 9 6 0 0.445787 -1.634297 0.782893 10 1 0 0.081929 -2.135832 1.666598 11 1 0 0.081855 -2.135641 -0.100891 12 1 0 1.525041 -1.625507 0.782849 13 6 0 0.445785 0.481089 2.004557 14 1 0 0.081849 -0.033618 2.880624 15 1 0 1.525039 0.476653 1.996970 16 1 0 0.081930 1.497168 1.997045 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079289 0.000000 3 H 1.079289 1.767488 0.000000 4 H 1.079290 1.767489 1.767489 0.000000 5 C 2.442811 3.378259 2.663671 2.663615 0.000000 6 H 2.663621 3.647999 2.427590 3.002786 1.079290 7 H 3.378260 4.195074 3.648010 3.647993 1.079290 8 H 2.663666 3.648003 3.002939 2.427579 1.079288 9 C 2.442811 2.663615 3.378258 2.663671 2.442810 10 H 2.663666 2.427579 3.648003 3.002939 3.378260 11 H 2.663621 3.002786 3.647999 2.427591 2.663664 12 H 3.378260 3.647992 4.195073 3.648010 2.663622 13 C 2.442810 2.663671 2.663614 3.378259 2.442811 14 H 2.663621 2.427590 3.002786 3.648000 3.378259 15 H 3.378260 3.648010 3.647992 4.195074 2.663666 16 H 2.663665 3.002938 2.427578 3.648003 2.663623 17 P 1.495910 2.110480 2.110480 2.110480 1.495910 6 7 8 9 10 6 H 0.000000 7 H 1.767490 0.000000 8 H 1.767490 1.767489 0.000000 9 C 3.378259 2.663666 2.663621 0.000000 10 H 4.195074 3.648006 3.647997 1.079289 0.000000 11 H 3.648005 3.002929 2.427584 1.079290 1.767489 12 H 3.647998 2.427585 3.002796 1.079290 1.767489 13 C 2.663665 2.663621 3.378259 2.442810 2.663622 14 H 3.648005 3.647996 4.195073 2.663663 2.427584 15 H 3.002930 2.427584 3.648005 2.663621 3.002797 16 H 2.427585 3.002796 3.647998 3.378258 3.647997 17 P 2.110480 2.110481 2.110480 1.495909 2.110481 11 12 13 14 15 11 H 0.000000 12 H 1.767489 0.000000 13 C 3.378259 2.663665 0.000000 14 H 3.648004 3.002928 1.079290 0.000000 15 H 3.647997 2.427584 1.079290 1.767489 0.000000 16 H 4.195073 3.648005 1.079288 1.767489 1.767488 17 P 2.110479 2.110480 1.495910 2.110480 2.110481 16 17 16 H 0.000000 17 P 2.110481 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7003385 4.7003379 4.7003368 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 307.0233611752 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48791348. SCF Done: E(RHF) = -498.718445274 A.U. after 9 cycles Convg = 0.8975D-08 -V/T = 1.9928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -80.09300 -11.38311 -11.38311 -11.38311 -11.38308 Alpha occ. eigenvalues -- -7.68639 -5.58015 -5.58015 -5.58015 -1.40929 Alpha occ. eigenvalues -- -1.19935 -1.19935 -1.19935 -0.91767 -0.86232 Alpha occ. eigenvalues -- -0.86232 -0.86232 -0.80247 -0.80247 -0.73320 Alpha occ. eigenvalues -- -0.73320 -0.73320 -0.70476 -0.70476 -0.70476 Alpha virt. eigenvalues -- 0.01197 0.06001 0.06001 0.06001 0.09824 Alpha virt. eigenvalues -- 0.09824 0.11864 0.11864 0.11864 0.19782 Alpha virt. eigenvalues -- 0.19782 0.19782 0.22671 0.22671 0.22671 Alpha virt. eigenvalues -- 0.32263 0.38773 0.38773 0.38773 0.48328 Alpha virt. eigenvalues -- 0.48328 0.56124 0.62162 0.62162 0.62162 Alpha virt. eigenvalues -- 0.73764 0.73764 0.73764 0.73955 0.73955 Alpha virt. eigenvalues -- 0.84744 0.86104 0.86104 0.86104 0.91919 Alpha virt. eigenvalues -- 0.91919 0.91919 0.95509 0.95509 0.95509 Alpha virt. eigenvalues -- 1.00067 1.04073 1.04073 1.04073 1.08368 Alpha virt. eigenvalues -- 1.08368 1.38740 1.45614 1.45614 1.45614 Alpha virt. eigenvalues -- 1.54231 1.54231 1.54231 1.55460 1.55460 Alpha virt. eigenvalues -- 1.55460 1.73833 1.73833 1.98364 1.98364 Alpha virt. eigenvalues -- 1.98364 2.12483 2.12483 2.12483 2.13644 Alpha virt. eigenvalues -- 2.18848 2.18848 2.18848 2.23867 2.23867 Alpha virt. eigenvalues -- 2.23867 2.24746 2.24746 2.34751 2.51596 Alpha virt. eigenvalues -- 2.51596 2.51596 2.51820 2.51820 2.51820 Alpha virt. eigenvalues -- 2.68638 2.68638 2.68638 2.70906 2.70906 Alpha virt. eigenvalues -- 2.80979 2.80979 2.80979 2.85780 3.00456 Alpha virt. eigenvalues -- 3.00456 3.00456 3.01796 3.01796 3.09777 Alpha virt. eigenvalues -- 3.09777 3.09777 3.32254 3.43089 3.43089 Alpha virt. eigenvalues -- 3.43089 3.59442 3.59442 3.59442 3.62547 Alpha virt. eigenvalues -- 3.62547 3.62547 3.73964 3.73964 3.87254 Alpha virt. eigenvalues -- 4.83288 4.83288 4.83288 4.86665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234596 0.391557 0.391557 0.391556 -0.093984 -0.008180 2 H 0.391557 0.444514 -0.008881 -0.008881 0.005015 0.000070 3 H 0.391557 -0.008881 0.444514 -0.008881 -0.008181 0.000320 4 H 0.391556 -0.008881 -0.008881 0.444514 -0.008180 -0.000214 5 C -0.093984 0.005015 -0.008181 -0.008180 5.234596 0.391556 6 H -0.008180 0.000070 0.000320 -0.000214 0.391556 0.444514 7 H 0.005015 -0.000095 0.000070 0.000070 0.391556 -0.008881 8 H -0.008181 0.000070 -0.000214 0.000320 0.391557 -0.008881 9 C -0.093984 -0.008180 0.005015 -0.008181 -0.093984 0.005015 10 H -0.008181 0.000320 0.000070 -0.000214 0.005015 -0.000095 11 H -0.008180 -0.000214 0.000070 0.000320 -0.008181 0.000070 12 H 0.005015 0.000070 -0.000095 0.000070 -0.008180 0.000070 13 C -0.093984 -0.008181 -0.008180 0.005015 -0.093984 -0.008181 14 H -0.008180 0.000320 -0.000214 0.000070 0.005015 0.000070 15 H 0.005015 0.000070 0.000070 -0.000095 -0.008181 -0.000214 16 H -0.008181 -0.000214 0.000320 0.000070 -0.008180 0.000320 17 P 0.454616 -0.019577 -0.019577 -0.019577 0.454616 -0.019577 7 8 9 10 11 12 1 C 0.005015 -0.008181 -0.093984 -0.008181 -0.008180 0.005015 2 H -0.000095 0.000070 -0.008180 0.000320 -0.000214 0.000070 3 H 0.000070 -0.000214 0.005015 0.000070 0.000070 -0.000095 4 H 0.000070 0.000320 -0.008181 -0.000214 0.000320 0.000070 5 C 0.391556 0.391557 -0.093984 0.005015 -0.008181 -0.008180 6 H -0.008881 -0.008881 0.005015 -0.000095 0.000070 0.000070 7 H 0.444514 -0.008881 -0.008181 0.000070 -0.000214 0.000320 8 H -0.008881 0.444514 -0.008180 0.000070 0.000320 -0.000214 9 C -0.008181 -0.008180 5.234597 0.391557 0.391556 0.391556 10 H 0.000070 0.000070 0.391557 0.444514 -0.008881 -0.008881 11 H -0.000214 0.000320 0.391556 -0.008881 0.444514 -0.008881 12 H 0.000320 -0.000214 0.391556 -0.008881 -0.008881 0.444514 13 C -0.008180 0.005015 -0.093984 -0.008180 0.005015 -0.008181 14 H 0.000070 -0.000095 -0.008181 0.000320 0.000070 -0.000214 15 H 0.000320 0.000070 -0.008180 -0.000214 0.000070 0.000320 16 H -0.000214 0.000070 0.005015 0.000070 -0.000095 0.000070 17 P -0.019577 -0.019577 0.454616 -0.019577 -0.019577 -0.019577 13 14 15 16 17 1 C -0.093984 -0.008180 0.005015 -0.008181 0.454616 2 H -0.008181 0.000320 0.000070 -0.000214 -0.019577 3 H -0.008180 -0.000214 0.000070 0.000320 -0.019577 4 H 0.005015 0.000070 -0.000095 0.000070 -0.019577 5 C -0.093984 0.005015 -0.008181 -0.008180 0.454616 6 H -0.008181 0.000070 -0.000214 0.000320 -0.019577 7 H -0.008180 0.000070 0.000320 -0.000214 -0.019577 8 H 0.005015 -0.000095 0.000070 0.000070 -0.019577 9 C -0.093984 -0.008181 -0.008180 0.005015 0.454616 10 H -0.008180 0.000320 -0.000214 0.000070 -0.019577 11 H 0.005015 0.000070 0.000070 -0.000095 -0.019577 12 H -0.008181 -0.000214 0.000320 0.000070 -0.019577 13 C 5.234597 0.391556 0.391556 0.391557 0.454616 14 H 0.391556 0.444514 -0.008881 -0.008881 -0.019577 15 H 0.391556 -0.008881 0.444514 -0.008881 -0.019577 16 H 0.391557 -0.008881 -0.008881 0.444514 -0.019577 17 P 0.454616 -0.019577 -0.019577 -0.019577 12.771493 Mulliken atomic charges: 1 1 C -0.547891 2 H 0.212216 3 H 0.212216 4 H 0.212216 5 C -0.547891 6 H 0.212216 7 H 0.212216 8 H 0.212216 9 C -0.547891 10 H 0.212217 11 H 0.212216 12 H 0.212216 13 C -0.547891 14 H 0.212216 15 H 0.212216 16 H 0.212216 17 P 0.644968 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088758 5 C 0.088758 9 C 0.088758 13 C 0.088758 17 P 0.644968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 574.7171 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2538 Y= -1.0756 Z= 3.7612 Tot= 3.9202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7687 YY= -32.5413 ZZ= -29.8369 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0531 YY= -0.8256 ZZ= 1.8787 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6070 YYY= 24.3811 ZZZ= -74.7062 XYY= 0.0147 XXY= 7.3382 XXZ= -25.6600 XZZ= -0.1282 YZZ= 4.2703 YYZ= -25.4810 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.1233 YYYY= -196.8773 ZZZZ= -303.6725 XXXY= -1.9274 XXXZ= 6.7398 YYYX= -2.9891 YYYZ= 19.0913 ZZZX= -0.0563 ZZZY= 11.0650 XXYY= -65.1889 XXZZ= -83.6391 YYZZ= -82.1383 XXYZ= 5.7463 YYXZ= 0.0103 ZZXY= 3.0022 N-N= 3.070233611752D+02 E-N=-1.784835814970D+03 KE= 5.023182138872D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.290544497 -0.000000175 -0.000001429 2 1 -0.013350698 0.000650506 -0.001125620 3 1 -0.013350692 -0.001300105 -0.000000557 4 1 -0.013350458 0.000649950 0.001126805 5 6 0.096849126 0.136994152 -0.237210938 6 1 0.005063693 0.005210510 -0.011275389 7 1 0.003223723 0.006511387 -0.011275376 8 1 0.005062811 0.007161575 -0.010149489 9 6 0.096848913 -0.273929554 -0.000033901 10 1 0.005062864 -0.012370187 -0.001127664 11 1 0.005063511 -0.012370226 0.001124886 12 1 0.003223707 -0.013020398 -0.000001400 13 6 0.096848324 0.136934298 0.237245985 14 1 0.005063420 0.007159270 0.010150600 15 1 0.003223712 0.006508979 0.011276716 16 1 0.005062701 0.005208849 0.011276836 17 15 -0.000000157 0.000001171 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.290544497 RMS 0.081628617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.330597495 RMS 0.073386375 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05187 0.05187 0.05187 0.05187 0.08789 Eigenvalues --- 0.08789 0.08789 0.09007 0.09007 0.09007 Eigenvalues --- 0.09007 0.09007 0.09007 0.09007 0.09007 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16509 0.16509 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.78047 0.78047 0.78047 0.78047 RFO step: Lambda=-3.83650055D-01 EMin= 5.18677836D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.07341772 RMS(Int)= 0.00008916 Iteration 2 RMS(Cart)= 0.00007079 RMS(Int)= 0.00004768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R2 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R3 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R4 2.82686 0.33060 0.00000 0.14667 0.14667 2.97353 R5 2.03956 0.00312 0.00000 0.00216 0.00216 2.04173 R6 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R7 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R8 2.82686 0.33060 0.00000 0.14667 0.14667 2.97353 R9 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R10 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R11 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R12 2.82686 0.33060 0.00000 0.14667 0.14667 2.97352 R13 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R14 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R15 2.03956 0.00312 0.00000 0.00216 0.00216 2.04172 R16 2.82686 0.33060 0.00000 0.14667 0.14667 2.97353 A1 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A2 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A3 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A4 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A5 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A6 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A7 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A8 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A9 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A10 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A11 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A12 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A13 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A14 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A15 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A16 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A17 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A18 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A19 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A20 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A21 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A22 1.91871 -0.01330 0.00000 -0.01264 -0.01272 1.90598 A23 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A24 1.90249 0.01354 0.00000 0.01286 0.01277 1.91526 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D3 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D4 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D5 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D8 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D9 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D12 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D13 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D14 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D15 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D17 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D19 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D20 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D21 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D22 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D25 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D26 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D27 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D28 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D31 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D32 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D33 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D34 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D35 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.330597 0.000450 NO RMS Force 0.073386 0.000300 NO Maximum Displacement 0.171971 0.001800 NO RMS Displacement 0.073373 0.001200 NO Predicted change in Energy=-1.642361D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626371 -0.223939 0.783061 2 1 0 -1.991227 -0.732582 1.663685 3 1 0 -1.991224 0.793026 0.783245 4 1 0 -1.991223 -0.732261 -0.097751 5 6 0 0.471662 0.517982 -0.501619 6 1 0 0.113839 1.537435 -0.505848 7 1 0 1.552085 0.520525 -0.505921 8 1 0 0.113920 0.012081 -1.386730 9 6 0 0.471658 -1.707470 0.782884 10 1 0 0.113911 -2.221048 1.663561 11 1 0 0.113837 -2.220858 -0.097875 12 1 0 1.552080 -1.712471 0.782839 13 6 0 0.471656 0.517668 2.067931 14 1 0 0.113831 0.011602 2.952916 15 1 0 1.552078 0.520126 2.072288 16 1 0 0.113911 1.537146 2.072363 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080433 0.000000 3 H 1.080433 1.761435 0.000000 4 H 1.080434 1.761436 1.761436 0.000000 5 C 2.569551 3.509740 2.791475 2.791419 0.000000 6 H 2.791425 3.780364 2.578215 3.122395 1.080435 7 H 3.509741 4.339646 3.780376 3.780358 1.080434 8 H 2.791471 3.780370 3.122547 2.578205 1.080433 9 C 2.569550 2.791419 3.509739 2.791475 2.569550 10 H 2.791470 2.578204 3.780369 3.122546 3.509740 11 H 2.791425 3.122396 3.780364 2.578216 2.791468 12 H 3.509741 3.780357 4.339646 3.780377 2.791426 13 C 2.569550 2.791475 2.791419 3.509740 2.569551 14 H 2.791425 2.578216 3.122396 3.780364 3.509740 15 H 3.509740 3.780377 3.780357 4.339646 2.791470 16 H 2.791469 3.122546 2.578204 3.780370 2.791427 17 P 1.573522 2.188954 2.188954 2.188954 1.573522 6 7 8 9 10 6 H 0.000000 7 H 1.761436 0.000000 8 H 1.761436 1.761436 0.000000 9 C 3.509740 2.791470 2.791426 0.000000 10 H 4.339646 3.780373 3.780362 1.080434 0.000000 11 H 3.780371 3.122537 2.578209 1.080434 1.761436 12 H 3.780362 2.578211 3.122405 1.080434 1.761435 13 C 2.791469 2.791425 3.509740 2.569550 2.791426 14 H 3.780372 3.780361 4.339645 2.791467 2.578209 15 H 3.122537 2.578209 3.780372 2.791425 3.122406 16 H 2.578211 3.122405 3.780363 3.509740 3.780362 17 P 2.188954 2.188955 2.188955 1.573521 2.188955 11 12 13 14 15 11 H 0.000000 12 H 1.761436 0.000000 13 C 3.509740 2.791469 0.000000 14 H 3.780371 3.122535 1.080434 0.000000 15 H 3.780362 2.578210 1.080434 1.761436 0.000000 16 H 4.339645 3.780372 1.080433 1.761436 1.761435 17 P 2.188954 2.188955 1.573522 2.188954 2.188955 16 17 16 H 0.000000 17 P 2.188955 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2878451 4.2878446 4.2878438 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 294.6777788180 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 279 IAlg= 4 N= 139 NDim= 139 NE2= 12258247 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48791348. DSYEVD returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. SCF Done: E(RHF) = -498.875518578 A.U. after 9 cycles Convg = 0.2483D-08 -V/T = 1.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.174310997 -0.000000176 -0.000001011 2 1 -0.008780241 0.000015594 -0.000026471 3 1 -0.008780233 -0.000030753 -0.000000263 4 1 -0.008780062 0.000015421 0.000027222 5 6 0.058104306 0.082189317 -0.142313660 6 1 0.002941658 0.004113522 -0.007177370 7 1 0.002897196 0.004144856 -0.007177447 8 1 0.002941027 0.004160420 -0.007150907 9 6 0.058104175 -0.164342982 -0.000020491 10 1 0.002941050 -0.008272834 -0.000027789 11 1 0.002941534 -0.008272683 0.000025986 12 1 0.002897192 -0.008288230 -0.000000879 13 6 0.058103890 0.082153057 0.142334846 14 1 0.002941458 0.004158841 0.007151446 15 1 0.002897194 0.004143345 0.007178276 16 1 0.002940930 0.004112592 0.007178470 17 15 -0.000000075 0.000000695 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.174310997 RMS 0.049002380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.200652182 RMS 0.044563430 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-01 DEPred=-1.64D-01 R= 9.56D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.56D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10542130 RMS(Int)= 0.02066939 Iteration 2 RMS(Cart)= 0.04109944 RMS(Int)= 0.00026646 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R2 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R3 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R4 2.97353 0.20065 0.29333 0.00000 0.29333 3.26686 R5 2.04173 0.00294 0.00432 0.00000 0.00432 2.04605 R6 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R7 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R8 2.97353 0.20065 0.29333 0.00000 0.29333 3.26686 R9 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R10 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R11 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R12 2.97352 0.20065 0.29333 0.00000 0.29333 3.26686 R13 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R14 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R15 2.04172 0.00294 0.00433 0.00000 0.00433 2.04605 R16 2.97353 0.20065 0.29333 0.00000 0.29333 3.26686 A1 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A2 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A3 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A4 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A5 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A6 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A7 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A8 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A9 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A10 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A11 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A12 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A13 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A14 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A15 1.91526 0.00837 0.02554 0.00000 0.02504 1.94030 A16 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A17 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A18 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A19 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A20 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A21 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A22 1.90598 -0.00845 -0.02545 0.00000 -0.02593 1.88006 A23 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A24 1.91526 0.00837 0.02555 0.00000 0.02504 1.94030 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D3 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D4 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D5 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D8 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D9 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D12 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D13 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D14 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D15 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D19 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D20 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D21 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D22 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D25 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D26 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D27 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D28 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D31 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D32 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D33 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D34 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D35 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.200652 0.000450 NO RMS Force 0.044563 0.000300 NO Maximum Displacement 0.342790 0.001800 NO RMS Displacement 0.146359 0.001200 NO Predicted change in Energy=-8.518442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781594 -0.223939 0.783060 2 1 0 -2.172624 -0.728921 1.657347 3 1 0 -2.172621 0.785708 0.783243 4 1 0 -2.172620 -0.728603 -0.091412 5 6 0 0.523403 0.591171 -0.628350 6 1 0 0.177755 1.616866 -0.656060 7 1 0 1.605650 0.607274 -0.656133 8 1 0 0.177835 0.102490 -1.530603 9 6 0 0.523399 -1.853817 0.782866 10 1 0 0.177825 -2.390850 1.657202 11 1 0 0.177753 -2.390661 -0.091558 12 1 0 1.605646 -1.885933 0.782818 13 6 0 0.523397 0.590825 2.194680 14 1 0 0.177747 0.101975 3.096812 15 1 0 1.605643 0.606839 2.222521 16 1 0 0.177826 1.616540 2.222596 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082723 0.000000 3 H 1.082723 1.748760 0.000000 4 H 1.082723 1.748760 1.748760 0.000000 5 C 2.823030 3.773012 3.049424 3.049368 0.000000 6 H 3.049374 4.047080 2.878660 3.368132 1.082723 7 H 3.773012 4.627415 4.047095 4.047073 1.082723 8 H 3.049419 4.047089 3.368281 2.878650 1.082723 9 C 2.823030 3.049368 3.773012 3.049424 2.823030 10 H 3.049419 2.878649 4.047089 3.368280 3.773012 11 H 3.049375 3.368133 4.047080 2.878662 3.049417 12 H 3.773012 4.047073 4.627415 4.047096 3.049375 13 C 2.823029 3.049424 3.049368 3.773011 2.823030 14 H 3.049374 2.878661 3.368133 4.047080 3.773012 15 H 3.773012 4.047095 4.047073 4.627415 3.049418 16 H 3.049418 3.368280 2.878649 4.047088 3.049376 17 P 1.728746 2.347940 2.347940 2.347940 1.728746 6 7 8 9 10 6 H 0.000000 7 H 1.748760 0.000000 8 H 1.748760 1.748760 0.000000 9 C 3.773011 3.049419 3.049375 0.000000 10 H 4.627415 4.047092 4.047078 1.082723 0.000000 11 H 4.047090 3.368271 2.878655 1.082723 1.748760 12 H 4.047078 2.878656 3.368142 1.082723 1.748759 13 C 3.049417 3.049374 3.773012 2.823029 3.049376 14 H 4.047090 4.047077 4.627415 3.049416 2.878655 15 H 3.368271 2.878654 4.047091 3.049374 3.368143 16 H 2.878655 3.368142 4.047079 3.773012 4.047079 17 P 2.347940 2.347941 2.347941 1.728745 2.347941 11 12 13 14 15 11 H 0.000000 12 H 1.748760 0.000000 13 C 3.773011 3.049418 0.000000 14 H 4.047089 3.368269 1.082723 0.000000 15 H 4.047077 2.878655 1.082723 1.748759 0.000000 16 H 4.627415 4.047091 1.082723 1.748760 1.748759 17 P 2.347940 2.347940 1.728746 2.347940 2.347941 16 17 16 H 0.000000 17 P 2.347941 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6077462 3.6077460 3.6077455 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.0789827495 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48791348. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. SCF Done: E(RHF) = -499.010573302 A.U. after 9 cycles Convg = 0.4051D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043358530 -0.000000098 -0.000000374 2 1 -0.000045291 -0.000816369 0.001413772 3 1 -0.000045283 0.001632530 0.000000160 4 1 -0.000045242 -0.000816071 -0.001413721 5 6 0.014453035 0.020444139 -0.035399353 6 1 -0.000754392 0.001381482 0.000434425 7 1 0.001554101 -0.000250882 0.000434246 8 1 -0.000754561 -0.001066908 -0.000979689 9 6 0.014453022 -0.040879149 -0.000005270 10 1 -0.000754587 -0.000314881 0.001413769 11 1 -0.000754407 -0.000314532 -0.001413711 12 1 0.001554111 0.000501545 0.000000102 13 6 0.014453019 0.020434832 0.035404772 14 1 -0.000754451 -0.001067013 0.000979281 15 1 0.001554110 -0.000250689 -0.000434388 16 1 -0.000754628 0.001381852 -0.000434133 17 15 -0.000000025 0.000000213 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.043358530 RMS 0.012168665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043494500 RMS 0.009628800 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05187 0.05187 0.05187 0.05187 0.08732 Eigenvalues --- 0.08732 0.08732 0.08732 0.08732 0.08732 Eigenvalues --- 0.08732 0.08732 0.08789 0.08789 0.08789 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16449 0.16509 0.16509 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36082 0.53169 0.78047 0.78047 0.78047 RFO step: Lambda=-6.46641434D-04 EMin= 5.18677836D-02 Quartic linear search produced a step of 0.48145. Iteration 1 RMS(Cart)= 0.06503558 RMS(Int)= 0.00007966 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00007966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R2 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R3 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R4 3.26686 0.04349 0.14122 0.00401 0.14524 3.41209 R5 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R6 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R7 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R8 3.26686 0.04349 0.14122 0.00401 0.14524 3.41209 R9 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R10 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R11 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R12 3.26686 0.04349 0.14123 0.00401 0.14524 3.41209 R13 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R14 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R15 2.04605 0.00154 0.00208 0.00379 0.00587 2.05192 R16 3.26686 0.04349 0.14122 0.00401 0.14524 3.41209 A1 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A2 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A3 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A4 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A5 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A6 1.94030 -0.00053 0.01205 -0.01167 0.00023 1.94053 A7 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A8 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A9 1.94030 -0.00053 0.01206 -0.01167 0.00023 1.94053 A10 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A11 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A12 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A13 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A14 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A15 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A16 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A17 1.94030 -0.00053 0.01205 -0.01167 0.00023 1.94053 A18 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A19 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A20 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A21 1.94030 -0.00053 0.01205 -0.01167 0.00023 1.94053 A22 1.88006 0.00056 -0.01248 0.01238 -0.00024 1.87981 A23 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A24 1.94030 -0.00053 0.01205 -0.01168 0.00023 1.94053 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D2 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D3 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 D4 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 D5 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D8 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 D9 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D12 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D13 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D14 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04724 D15 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D16 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D19 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D20 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D21 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D22 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D25 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D26 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D27 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D28 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D31 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D32 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D33 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D34 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D35 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.043494 0.000450 NO RMS Force 0.009629 0.000300 NO Maximum Displacement 0.147795 0.001800 NO RMS Displacement 0.065036 0.001200 NO Predicted change in Energy=-3.036593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858451 -0.223939 0.783060 2 1 0 -2.250834 -0.730324 1.659780 3 1 0 -2.250831 0.788516 0.783241 4 1 0 -2.250830 -0.730009 -0.093843 5 6 0 0.549023 0.627410 -0.691098 6 1 0 0.202504 1.656082 -0.719102 7 1 0 1.634368 0.643681 -0.719177 8 1 0 0.202580 0.137495 -1.596077 9 6 0 0.549018 -1.926278 0.782857 10 1 0 0.202570 -2.465055 1.659623 11 1 0 0.202501 -2.464865 -0.094000 12 1 0 1.634363 -1.958733 0.782810 13 6 0 0.549016 0.627048 2.257438 14 1 0 0.202495 0.136962 3.162295 15 1 0 1.634360 0.643233 2.285572 16 1 0 0.202570 1.655740 2.285648 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085830 0.000000 3 H 1.085830 1.753623 0.000000 4 H 1.085830 1.753623 1.753623 0.000000 5 C 2.948536 3.899905 3.168408 3.168355 0.000000 6 H 3.168360 4.168078 3.004755 3.478969 1.085830 7 H 3.899905 4.758373 4.168093 4.168072 1.085830 8 H 3.168403 4.168087 3.479110 3.004744 1.085830 9 C 2.948536 3.168354 3.899905 3.168408 2.948536 10 H 3.168402 3.004743 4.168087 3.479109 3.899905 11 H 3.168360 3.478970 4.168079 3.004756 3.168402 12 H 3.899905 4.168071 4.758372 4.168094 3.168360 13 C 2.948536 3.168408 3.168355 3.899905 2.948536 14 H 3.168361 3.004756 3.478970 4.168079 3.899905 15 H 3.899905 4.168094 4.168071 4.758373 3.168402 16 H 3.168402 3.479109 3.004743 4.168087 3.168361 17 P 1.805602 2.419957 2.419957 2.419957 1.805602 6 7 8 9 10 6 H 0.000000 7 H 1.753623 0.000000 8 H 1.753623 1.753623 0.000000 9 C 3.899905 3.168403 3.168360 0.000000 10 H 4.758372 4.168090 4.168076 1.085830 0.000000 11 H 4.168089 3.479101 3.004749 1.085830 1.753623 12 H 4.168076 3.004750 3.478977 1.085830 1.753623 13 C 3.168402 3.168359 3.899905 2.948536 3.168360 14 H 4.168090 4.168075 4.758373 3.168402 3.004749 15 H 3.479101 3.004749 4.168089 3.168360 3.478978 16 H 3.004750 3.478977 4.168077 3.899905 4.168076 17 P 2.419957 2.419957 2.419957 1.805602 2.419957 11 12 13 14 15 11 H 0.000000 12 H 1.753623 0.000000 13 C 3.899905 3.168402 0.000000 14 H 4.168089 3.479100 1.085830 0.000000 15 H 4.168076 3.004749 1.085830 1.753623 0.000000 16 H 4.758373 4.168089 1.085830 1.753623 1.753623 17 P 2.419957 2.419957 1.805602 2.419957 2.419957 16 17 16 H 0.000000 17 P 2.419957 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3348996 3.3348996 3.3348994 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8172251157 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48791348. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. SCF Done: E(RHF) = -499.022316417 A.U. after 9 cycles Convg = 0.1594D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008838033 0.000000040 0.000000047 2 1 0.003077128 -0.000019493 0.000034037 3 1 0.003077127 0.000039223 -0.000000088 4 1 0.003077104 -0.000019771 -0.000033994 5 6 0.002945999 0.004167097 -0.007215692 6 1 -0.001044210 -0.001418018 0.002523642 7 1 -0.000988623 -0.001457526 0.002523533 8 1 -0.001044261 -0.001476979 0.002489668 9 6 0.002946003 -0.008332604 -0.000001026 10 1 -0.001044257 0.002894561 0.000034299 11 1 -0.001044180 0.002894591 -0.000033724 12 1 -0.000988627 0.002914200 0.000000474 13 6 0.002945963 0.004165399 0.007216699 14 1 -0.001044178 -0.001476484 -0.002489932 15 1 -0.000988631 -0.001456695 -0.002524018 16 1 -0.001044254 -0.001417627 -0.002523920 17 15 -0.000000070 0.000000087 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.008838033 RMS 0.002890428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002953039 RMS 0.001608209 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.17D-02 DEPred=-3.04D-03 R= 3.87D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7357D-01 Trust test= 3.87D+00 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05187 0.05187 0.05187 0.05187 0.08730 Eigenvalues --- 0.08730 0.08730 0.08730 0.08730 0.08730 Eigenvalues --- 0.08730 0.08730 0.08789 0.08789 0.08789 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16509 0.16509 0.31126 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36369 0.78047 0.78047 0.78047 RFO step: Lambda=-1.19295896D-03 EMin= 5.18677836D-02 Quartic linear search produced a step of -0.01511. Iteration 1 RMS(Cart)= 0.01166742 RMS(Int)= 0.00014332 Iteration 2 RMS(Cart)= 0.00013935 RMS(Int)= 0.00007226 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04912 R2 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04912 R3 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R4 3.41209 -0.00039 -0.00220 0.00587 0.00367 3.41576 R5 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R6 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R7 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R8 3.41209 -0.00039 -0.00220 0.00587 0.00367 3.41576 R9 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R10 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04912 R11 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R12 3.41209 -0.00039 -0.00220 0.00587 0.00367 3.41576 R13 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04912 R14 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R15 2.05192 -0.00108 -0.00009 -0.00272 -0.00281 2.04911 R16 3.41209 -0.00039 -0.00220 0.00587 0.00367 3.41576 A1 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A2 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A3 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A4 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A5 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A6 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A7 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A8 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A9 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A10 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A11 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A12 1.94053 -0.00278 0.00000 -0.01648 -0.01661 1.92391 A13 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A14 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A15 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A16 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A17 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A18 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A19 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A20 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A21 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A22 1.87981 0.00295 0.00000 0.01748 0.01735 1.89717 A23 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A24 1.94053 -0.00278 0.00000 -0.01647 -0.01661 1.92391 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D3 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D4 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D5 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D8 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D9 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D12 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D13 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D14 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D15 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D16 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D19 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D20 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D21 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D22 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D25 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D26 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D27 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D28 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D31 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D32 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D33 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D34 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D35 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.030658 0.001800 NO RMS Displacement 0.011761 0.001200 NO Predicted change in Energy=-6.051080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860393 -0.223939 0.783060 2 1 0 -2.235389 -0.732816 1.664097 3 1 0 -2.235386 0.793501 0.783240 4 1 0 -2.235384 -0.732502 -0.098160 5 6 0 0.549670 0.628326 -0.692684 6 1 0 0.195006 1.652955 -0.705052 7 1 0 1.633919 0.635566 -0.705128 8 1 0 0.195081 0.126890 -1.586346 9 6 0 0.549665 -1.928109 0.782856 10 1 0 0.195071 -2.451325 1.663942 11 1 0 0.195003 -2.451134 -0.098316 12 1 0 1.633915 -1.942510 0.782813 13 6 0 0.549663 0.627963 2.259024 14 1 0 0.194997 0.126359 3.152562 15 1 0 1.633912 0.635123 2.271520 16 1 0 0.195071 1.652615 2.271598 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084345 0.000000 3 H 1.084345 1.762258 0.000000 4 H 1.084345 1.762258 1.762258 0.000000 5 C 2.951708 3.894056 3.156290 3.156238 0.000000 6 H 3.156243 4.148685 2.976655 3.459121 1.084345 7 H 3.894056 4.738907 4.148699 4.148678 1.084345 8 H 3.156285 4.148693 3.459259 2.976644 1.084345 9 C 2.951708 3.156238 3.894056 3.156290 2.951708 10 H 3.156285 2.976643 4.148692 3.459258 3.894056 11 H 3.156244 3.459121 4.148685 2.976656 3.156285 12 H 3.894056 4.148678 4.738907 4.148700 3.156244 13 C 2.951708 3.156290 3.156238 3.894056 2.951708 14 H 3.156244 2.976656 3.459122 4.148685 3.894056 15 H 3.894056 4.148700 4.148678 4.738907 3.156285 16 H 3.156285 3.459258 2.976643 4.148693 3.156244 17 P 1.807544 2.408039 2.408039 2.408039 1.807544 6 7 8 9 10 6 H 0.000000 7 H 1.762258 0.000000 8 H 1.762258 1.762258 0.000000 9 C 3.894056 3.156285 3.156243 0.000000 10 H 4.738907 4.148696 4.148682 1.084345 0.000000 11 H 4.148695 3.459251 2.976649 1.084345 1.762258 12 H 4.148683 2.976650 3.459129 1.084345 1.762258 13 C 3.156285 3.156243 3.894056 2.951708 3.156244 14 H 4.148696 4.148682 4.738907 3.156284 2.976649 15 H 3.459251 2.976649 4.148695 3.156244 3.459130 16 H 2.976650 3.459129 4.148683 3.894056 4.148682 17 P 2.408039 2.408039 2.408040 1.807544 2.408039 11 12 13 14 15 11 H 0.000000 12 H 1.762258 0.000000 13 C 3.894056 3.156284 0.000000 14 H 4.148695 3.459250 1.084345 0.000000 15 H 4.148682 2.976649 1.084345 1.762258 0.000000 16 H 4.738907 4.148695 1.084345 1.762258 1.762258 17 P 2.408039 2.408039 1.807544 2.408039 2.408039 16 17 16 H 0.000000 17 P 2.408040 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3401747 3.3401746 3.3401745 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0417216173 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48791348. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 9939 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 9939 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. SCF Done: E(RHF) = -499.023008703 A.U. after 8 cycles Convg = 0.3091D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001848332 -0.000000002 -0.000000007 2 1 0.000479670 0.000085945 -0.000148549 3 1 0.000479670 -0.000171620 -0.000000145 4 1 0.000479668 0.000085673 0.000148697 5 6 0.000616117 0.000871526 -0.001509019 6 1 -0.000078923 -0.000369142 0.000342102 7 1 -0.000321689 -0.000197654 0.000342023 8 1 -0.000079062 -0.000111713 0.000490718 9 6 0.000616133 -0.001742668 -0.000000255 10 1 -0.000079059 0.000480829 -0.000148609 11 1 -0.000078924 0.000480841 0.000148638 12 1 -0.000321687 0.000395029 0.000000152 13 6 0.000616110 0.000871083 0.001509268 14 1 -0.000078924 -0.000111692 -0.000490740 15 1 -0.000321687 -0.000197382 -0.000342181 16 1 -0.000079061 -0.000369118 -0.000342104 17 15 -0.000000021 0.000000066 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848332 RMS 0.000573599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000409384 RMS 0.000263504 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.92D-04 DEPred=-6.05D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4270D+00 2.5233D-01 Trust test= 1.14D+00 RLast= 8.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05187 0.05187 0.05187 0.05187 0.08789 Eigenvalues --- 0.08789 0.08789 0.08851 0.08851 0.08851 Eigenvalues --- 0.08851 0.08851 0.08851 0.08851 0.08851 Eigenvalues --- 0.13777 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16509 0.16509 0.31326 Eigenvalues --- 0.35958 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.78047 0.78047 0.78047 RFO step: Lambda=-5.36199834D-06 EMin= 5.18677835D-02 Quartic linear search produced a step of 0.17036. Iteration 1 RMS(Cart)= 0.00146943 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04912 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R2 2.04912 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R3 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R4 3.41576 0.00041 0.00063 0.00184 0.00246 3.41823 R5 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R6 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R7 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R8 3.41576 0.00041 0.00063 0.00184 0.00246 3.41823 R9 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R10 2.04912 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R11 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R12 3.41576 0.00041 0.00063 0.00184 0.00246 3.41823 R13 2.04912 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R14 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R15 2.04911 -0.00033 -0.00048 -0.00058 -0.00106 2.04806 R16 3.41576 0.00041 0.00063 0.00184 0.00246 3.41823 A1 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A2 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A3 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A4 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A5 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A6 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A7 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A8 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A9 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A10 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A11 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A12 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A13 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A14 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A15 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A16 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A17 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A18 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A19 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A20 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A21 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A22 1.89717 0.00040 0.00296 0.00001 0.00294 1.90011 A23 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A24 1.92391 -0.00039 -0.00283 -0.00001 -0.00287 1.92104 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D3 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D4 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D5 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D8 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D9 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D12 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D13 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D14 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D15 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D16 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D19 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D20 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D21 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D22 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D25 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D26 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D27 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D28 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D31 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D32 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D33 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D34 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D35 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000264 0.000300 YES Maximum Displacement 0.003570 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-1.819913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861696 -0.223939 0.783060 2 1 0 -2.233578 -0.733088 1.664572 3 1 0 -2.233575 0.794048 0.783239 4 1 0 -2.233574 -0.732777 -0.098633 5 6 0 0.550104 0.628940 -0.693747 6 1 0 0.194145 1.652557 -0.703415 7 1 0 1.633831 0.634620 -0.703493 8 1 0 0.194218 0.125672 -1.585183 9 6 0 0.550100 -1.929338 0.782856 10 1 0 0.194208 -2.449709 1.664415 11 1 0 0.194143 -2.449517 -0.098790 12 1 0 1.633827 -1.940620 0.782815 13 6 0 0.550097 0.628577 2.260088 14 1 0 0.194136 0.125140 3.151399 15 1 0 1.633824 0.634180 2.269883 16 1 0 0.194209 1.652216 2.269963 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083786 0.000000 3 H 1.083786 1.763205 0.000000 4 H 1.083786 1.763205 1.763205 0.000000 5 C 2.953836 3.894313 3.155569 3.155519 0.000000 6 H 3.155523 4.146384 2.973382 3.456790 1.083786 7 H 3.894313 4.736582 4.146398 4.146378 1.083786 8 H 3.155565 4.146392 3.456924 2.973372 1.083786 9 C 2.953836 3.155519 3.894313 3.155569 2.953836 10 H 3.155564 2.973371 4.146392 3.456924 3.894313 11 H 3.155524 3.456791 4.146384 2.973383 3.155564 12 H 3.894313 4.146378 4.736582 4.146399 3.155524 13 C 2.953836 3.155569 3.155519 3.894313 2.953836 14 H 3.155524 2.973383 3.456791 4.146385 3.894313 15 H 3.894313 4.146399 4.146378 4.736582 3.155564 16 H 3.155564 3.456924 2.973371 4.146392 3.155524 17 P 1.808848 2.406630 2.406630 2.406630 1.808848 6 7 8 9 10 6 H 0.000000 7 H 1.763205 0.000000 8 H 1.763205 1.763205 0.000000 9 C 3.894313 3.155565 3.155524 0.000000 10 H 4.736582 4.146395 4.146382 1.083786 0.000000 11 H 4.146394 3.456916 2.973376 1.083786 1.763205 12 H 4.146382 2.973378 3.456798 1.083786 1.763205 13 C 3.155564 3.155523 3.894313 2.953836 3.155524 14 H 4.146395 4.146381 4.736582 3.155564 2.973377 15 H 3.456916 2.973376 4.146394 3.155524 3.456799 16 H 2.973377 3.456798 4.146382 3.894313 4.146382 17 P 2.406630 2.406630 2.406630 1.808847 2.406630 11 12 13 14 15 11 H 0.000000 12 H 1.763205 0.000000 13 C 3.894313 3.155564 0.000000 14 H 4.146394 3.456915 1.083786 0.000000 15 H 4.146382 2.973377 1.083786 1.763205 0.000000 16 H 4.736582 4.146394 1.083786 1.763205 1.763205 17 P 2.406630 2.406630 1.808848 2.406630 2.406630 16 17 16 H 0.000000 17 P 2.406630 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3380551 3.3380551 3.3380550 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9877467842 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48791348. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11917501 trying DSYEV. SCF Done: E(RHF) = -499.023026936 A.U. after 7 cycles Convg = 0.1730D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087257 -0.000000004 -0.000000004 2 1 -0.000007520 -0.000007157 0.000012626 3 1 -0.000007520 0.000014513 -0.000000113 4 1 -0.000007520 -0.000007355 -0.000012511 5 6 0.000029087 0.000041167 -0.000071223 6 1 -0.000004269 0.000015663 -0.000001909 7 1 0.000016190 0.000001048 -0.000001996 8 1 -0.000004403 -0.000006081 -0.000014520 9 6 0.000029102 -0.000082302 -0.000000040 10 1 -0.000004400 -0.000009533 0.000012528 11 1 -0.000004272 -0.000009483 -0.000012608 12 1 0.000016190 -0.000002252 0.000000085 13 6 0.000029085 0.000041095 0.000071259 14 1 -0.000004272 -0.000006176 0.000014518 15 1 0.000016190 0.000001200 0.000001908 16 1 -0.000004401 0.000015616 0.000001993 17 15 -0.000000011 0.000000041 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087257 RMS 0.000025693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109853 RMS 0.000025062 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.82D-05 DEPred=-1.82D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.4270D+00 4.6508D-02 Trust test= 1.00D+00 RLast= 1.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05187 0.05187 0.05187 0.05187 0.08789 Eigenvalues --- 0.08789 0.08789 0.08872 0.08872 0.08872 Eigenvalues --- 0.08872 0.08872 0.08872 0.08872 0.08872 Eigenvalues --- 0.13677 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16509 0.16509 0.31047 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36406 0.78047 0.78047 0.78047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.46422648D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02084 -0.02084 Iteration 1 RMS(Cart)= 0.00015307 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R2 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R3 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R4 3.41823 0.00011 0.00005 0.00034 0.00039 3.41862 R5 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R6 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R7 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R8 3.41823 0.00011 0.00005 0.00034 0.00039 3.41862 R9 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R10 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R11 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R12 3.41823 0.00011 0.00005 0.00034 0.00039 3.41862 R13 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R14 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R15 2.04806 0.00002 -0.00002 0.00006 0.00004 2.04809 R16 3.41823 0.00011 0.00005 0.00034 0.00039 3.41862 A1 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A2 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A3 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A4 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A5 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A6 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A7 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A8 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A9 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A10 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A11 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A12 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A13 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A14 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A15 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A16 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A17 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A18 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A19 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A20 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A21 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A22 1.90011 0.00000 0.00006 -0.00002 0.00004 1.90015 A23 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A24 1.92104 0.00000 -0.00006 0.00002 -0.00004 1.92100 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D3 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D4 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D5 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D8 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D9 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D12 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D13 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D14 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D15 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D16 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D19 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D20 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D21 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D22 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D25 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D26 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D27 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D28 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D31 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D32 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D33 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D34 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D35 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-8.862195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0838 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0838 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8088 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0838 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8088 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0838 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8088 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0838 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0838 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0838 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8088 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.8682 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8682 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0677 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8682 -DE/DX = 0.0 ! ! A5 A(3,1,17) 110.0677 -DE/DX = 0.0 ! ! A6 A(4,1,17) 110.0677 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.8682 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.8682 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.0677 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.8682 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.0677 -DE/DX = 0.0 ! ! A12 A(8,5,17) 110.0677 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.8682 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.8682 -DE/DX = 0.0 ! ! A15 A(10,9,17) 110.0677 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.8682 -DE/DX = 0.0 ! ! A17 A(11,9,17) 110.0677 -DE/DX = 0.0 ! ! A18 A(12,9,17) 110.0677 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.8682 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.8682 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.0677 -DE/DX = 0.0 ! ! A22 A(15,13,16) 108.8682 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.0677 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.0677 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9969 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9969 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0031 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0031 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9969 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9969 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9969 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0031 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9969 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9975 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9975 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0025 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9975 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0025 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9975 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0025 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9975 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9975 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -60.0024 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9976 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) 59.9976 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 59.9976 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0024 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 179.9976 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 179.9976 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9976 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -60.0024 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9976 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9976 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0024 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9976 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0024 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9976 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0024 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9976 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861696 -0.223939 0.783060 2 1 0 -2.233578 -0.733088 1.664572 3 1 0 -2.233575 0.794048 0.783239 4 1 0 -2.233574 -0.732777 -0.098633 5 6 0 0.550104 0.628940 -0.693747 6 1 0 0.194145 1.652557 -0.703415 7 1 0 1.633831 0.634620 -0.703493 8 1 0 0.194218 0.125672 -1.585183 9 6 0 0.550100 -1.929338 0.782856 10 1 0 0.194208 -2.449709 1.664415 11 1 0 0.194143 -2.449517 -0.098790 12 1 0 1.633827 -1.940620 0.782815 13 6 0 0.550097 0.628577 2.260088 14 1 0 0.194136 0.125140 3.151399 15 1 0 1.633824 0.634180 2.269883 16 1 0 0.194209 1.652216 2.269963 17 15 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083786 0.000000 3 H 1.083786 1.763205 0.000000 4 H 1.083786 1.763205 1.763205 0.000000 5 C 2.953836 3.894313 3.155569 3.155519 0.000000 6 H 3.155523 4.146384 2.973382 3.456790 1.083786 7 H 3.894313 4.736582 4.146398 4.146378 1.083786 8 H 3.155565 4.146392 3.456924 2.973372 1.083786 9 C 2.953836 3.155519 3.894313 3.155569 2.953836 10 H 3.155564 2.973371 4.146392 3.456924 3.894313 11 H 3.155524 3.456791 4.146384 2.973383 3.155564 12 H 3.894313 4.146378 4.736582 4.146399 3.155524 13 C 2.953836 3.155569 3.155519 3.894313 2.953836 14 H 3.155524 2.973383 3.456791 4.146385 3.894313 15 H 3.894313 4.146399 4.146378 4.736582 3.155564 16 H 3.155564 3.456924 2.973371 4.146392 3.155524 17 P 1.808848 2.406630 2.406630 2.406630 1.808848 6 7 8 9 10 6 H 0.000000 7 H 1.763205 0.000000 8 H 1.763205 1.763205 0.000000 9 C 3.894313 3.155565 3.155524 0.000000 10 H 4.736582 4.146395 4.146382 1.083786 0.000000 11 H 4.146394 3.456916 2.973376 1.083786 1.763205 12 H 4.146382 2.973378 3.456798 1.083786 1.763205 13 C 3.155564 3.155523 3.894313 2.953836 3.155524 14 H 4.146395 4.146381 4.736582 3.155564 2.973377 15 H 3.456916 2.973376 4.146394 3.155524 3.456799 16 H 2.973377 3.456798 4.146382 3.894313 4.146382 17 P 2.406630 2.406630 2.406630 1.808847 2.406630 11 12 13 14 15 11 H 0.000000 12 H 1.763205 0.000000 13 C 3.894313 3.155564 0.000000 14 H 4.146394 3.456915 1.083786 0.000000 15 H 4.146382 2.973377 1.083786 1.763205 0.000000 16 H 4.736582 4.146394 1.083786 1.763205 1.763205 17 P 2.406630 2.406630 1.808848 2.406630 2.406630 16 17 16 H 0.000000 17 P 2.406630 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3380551 3.3380551 3.3380550 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -80.19383 -11.41415 -11.41415 -11.41415 -11.41412 Alpha occ. eigenvalues -- -7.74068 -5.63636 -5.63636 -5.63636 -1.26129 Alpha occ. eigenvalues -- -1.14357 -1.14357 -1.14357 -0.92420 -0.79643 Alpha occ. eigenvalues -- -0.79643 -0.79643 -0.76146 -0.76146 -0.73361 Alpha occ. eigenvalues -- -0.73361 -0.73361 -0.67272 -0.67272 -0.67272 Alpha virt. eigenvalues -- 0.03012 0.04408 0.04408 0.04408 0.10083 Alpha virt. eigenvalues -- 0.10083 0.10083 0.10723 0.10723 0.14197 Alpha virt. eigenvalues -- 0.16486 0.16486 0.16486 0.18596 0.18596 Alpha virt. eigenvalues -- 0.18596 0.37597 0.37597 0.37597 0.44808 Alpha virt. eigenvalues -- 0.44808 0.49062 0.65452 0.65452 0.65452 Alpha virt. eigenvalues -- 0.68532 0.68532 0.68532 0.69006 0.79466 Alpha virt. eigenvalues -- 0.79466 0.79466 0.79702 0.79702 0.94403 Alpha virt. eigenvalues -- 0.94403 0.94403 0.96389 0.96389 0.96389 Alpha virt. eigenvalues -- 0.97499 0.99872 0.99872 0.99872 1.01187 Alpha virt. eigenvalues -- 1.01187 1.09315 1.09315 1.09315 1.34669 Alpha virt. eigenvalues -- 1.34669 1.34669 1.46580 1.49869 1.49869 Alpha virt. eigenvalues -- 1.49869 1.58871 1.58871 1.78602 1.78602 Alpha virt. eigenvalues -- 1.78602 2.06669 2.15802 2.15802 2.15802 Alpha virt. eigenvalues -- 2.15874 2.20017 2.20017 2.20637 2.20637 Alpha virt. eigenvalues -- 2.20637 2.26886 2.26886 2.26886 2.29501 Alpha virt. eigenvalues -- 2.29501 2.29501 2.46382 2.46382 2.46382 Alpha virt. eigenvalues -- 2.51425 2.51425 2.51425 2.52573 2.52573 Alpha virt. eigenvalues -- 2.75626 2.81127 2.81127 2.81127 2.96136 Alpha virt. eigenvalues -- 2.96136 3.00099 3.00099 3.00099 3.02386 Alpha virt. eigenvalues -- 3.02386 3.02386 3.35170 3.39457 3.39457 Alpha virt. eigenvalues -- 3.39457 3.61726 3.61726 3.61726 3.63613 Alpha virt. eigenvalues -- 3.63613 3.64145 3.64145 3.64145 3.73329 Alpha virt. eigenvalues -- 4.68196 4.69707 4.69707 4.69707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197377 0.388319 0.388319 0.388319 -0.035743 -0.001295 2 H 0.388319 0.463359 -0.015267 -0.015267 0.001473 -0.000008 3 H 0.388319 -0.015267 0.463359 -0.015267 -0.001294 0.000633 4 H 0.388319 -0.015267 -0.015267 0.463359 -0.001295 -0.000036 5 C -0.035743 0.001473 -0.001294 -0.001295 5.197377 0.388319 6 H -0.001295 -0.000008 0.000633 -0.000036 0.388319 0.463359 7 H 0.001473 -0.000019 -0.000008 -0.000008 0.388319 -0.015267 8 H -0.001294 -0.000008 -0.000036 0.000633 0.388319 -0.015267 9 C -0.035743 -0.001295 0.001473 -0.001294 -0.035743 0.001473 10 H -0.001294 0.000633 -0.000008 -0.000036 0.001473 -0.000019 11 H -0.001295 -0.000036 -0.000008 0.000633 -0.001294 -0.000008 12 H 0.001473 -0.000008 -0.000019 -0.000008 -0.001295 -0.000008 13 C -0.035743 -0.001294 -0.001295 0.001473 -0.035743 -0.001294 14 H -0.001295 0.000633 -0.000036 -0.000008 0.001473 -0.000008 15 H 0.001473 -0.000008 -0.000008 -0.000019 -0.001294 -0.000036 16 H -0.001294 -0.000036 0.000633 -0.000008 -0.001295 0.000633 17 P 0.362794 -0.022426 -0.022426 -0.022426 0.362794 -0.022426 7 8 9 10 11 12 1 C 0.001473 -0.001294 -0.035743 -0.001294 -0.001295 0.001473 2 H -0.000019 -0.000008 -0.001295 0.000633 -0.000036 -0.000008 3 H -0.000008 -0.000036 0.001473 -0.000008 -0.000008 -0.000019 4 H -0.000008 0.000633 -0.001294 -0.000036 0.000633 -0.000008 5 C 0.388319 0.388319 -0.035743 0.001473 -0.001294 -0.001295 6 H -0.015267 -0.015267 0.001473 -0.000019 -0.000008 -0.000008 7 H 0.463359 -0.015267 -0.001294 -0.000008 -0.000036 0.000633 8 H -0.015267 0.463359 -0.001295 -0.000008 0.000633 -0.000036 9 C -0.001294 -0.001295 5.197377 0.388319 0.388319 0.388319 10 H -0.000008 -0.000008 0.388319 0.463359 -0.015267 -0.015267 11 H -0.000036 0.000633 0.388319 -0.015267 0.463359 -0.015267 12 H 0.000633 -0.000036 0.388319 -0.015267 -0.015267 0.463359 13 C -0.001295 0.001473 -0.035743 -0.001295 0.001473 -0.001294 14 H -0.000008 -0.000019 -0.001294 0.000633 -0.000008 -0.000036 15 H 0.000633 -0.000008 -0.001295 -0.000036 -0.000008 0.000633 16 H -0.000036 -0.000008 0.001473 -0.000008 -0.000019 -0.000008 17 P -0.022426 -0.022426 0.362794 -0.022426 -0.022426 -0.022426 13 14 15 16 17 1 C -0.035743 -0.001295 0.001473 -0.001294 0.362794 2 H -0.001294 0.000633 -0.000008 -0.000036 -0.022426 3 H -0.001295 -0.000036 -0.000008 0.000633 -0.022426 4 H 0.001473 -0.000008 -0.000019 -0.000008 -0.022426 5 C -0.035743 0.001473 -0.001294 -0.001295 0.362794 6 H -0.001294 -0.000008 -0.000036 0.000633 -0.022426 7 H -0.001295 -0.000008 0.000633 -0.000036 -0.022426 8 H 0.001473 -0.000019 -0.000008 -0.000008 -0.022426 9 C -0.035743 -0.001294 -0.001295 0.001473 0.362794 10 H -0.001295 0.000633 -0.000036 -0.000008 -0.022426 11 H 0.001473 -0.000008 -0.000008 -0.000019 -0.022426 12 H -0.001294 -0.000036 0.000633 -0.000008 -0.022426 13 C 5.197377 0.388319 0.388319 0.388319 0.362794 14 H 0.388319 0.463359 -0.015267 -0.015267 -0.022426 15 H 0.388319 -0.015267 0.463359 -0.015267 -0.022426 16 H 0.388319 -0.015267 -0.015267 0.463359 -0.022426 17 P 0.362794 -0.022426 -0.022426 -0.022426 12.774745 Mulliken atomic charges: 1 1 C -0.614552 2 H 0.201252 3 H 0.201252 4 H 0.201252 5 C -0.614552 6 H 0.201252 7 H 0.201252 8 H 0.201252 9 C -0.614552 10 H 0.201252 11 H 0.201252 12 H 0.201252 13 C -0.614552 14 H 0.201252 15 H 0.201252 16 H 0.201252 17 P 1.043186 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010797 5 C -0.010797 9 C -0.010797 13 C -0.010797 17 P 1.043186 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 719.7397 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2538 Y= -1.0756 Z= 3.7612 Tot= 3.9202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3480 YY= -32.1205 ZZ= -29.4161 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0531 YY= -0.8256 ZZ= 1.8788 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1013 YYY= 20.9596 ZZZ= -73.7165 XYY= 2.2119 XXY= 7.2440 XXZ= -25.3305 XZZ= 2.0690 YZZ= 7.3149 YYZ= -25.1527 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.9912 YYYY= -249.4410 ZZZZ= -357.6226 XXXY= -0.9184 XXXZ= 3.2116 YYYX= -6.6872 YYYZ= 16.4129 ZZZX= 5.1062 ZZZY= 18.2171 XXYY= -85.5904 XXZZ= -103.8036 YYZZ= -101.7675 XXYZ= 5.6725 YYXZ= 1.7301 ZZXY= 4.7322 N-N= 2.639877467842D+02 E-N=-1.696311083797D+03 KE= 4.987845712569D+02 1\1\GINC-CX1-15-37-2\FOpt\RHF\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\24-Ja n-2013\0\\# opt rhf/6-31g(d,p) nosymm geom=connectivity\\pch4plus opti misation\\1,1\C,-1.8616962368,-0.2239390316,0.7830599192\H,-2.23357779 17,-0.7330877692,1.6645717477\H,-2.2335749766,0.7940480024,0.783238556 2\H,-2.2335736066,-0.732776806,-0.0986332102\C,0.5501043637,0.62894032 37,-0.6937473281\H,0.1941452084,1.6525569803,-0.7034148417\H,1.6338313 581,0.6346201098,-0.7034927035\H,0.1942181779,0.1256724186,-1.58518316 78\C,0.5500996845,-1.9293378389,0.7828560807\H,0.194208179,-2.44970932 34,1.6644150272\H,0.1941430285,-2.4495172216,-0.0987899444\H,1.6338266 5,-1.940620457,0.7828147472\C,0.5500973355,0.628577256,2.2600882613\H, 0.194136495,0.1251400053,3.1513986764\H,1.633824284,0.6341798218,2.269 883364\H,0.1942085617,1.6522163993,2.269962601\P,-0.0528487147,-0.2239 398695,0.7830642149\\Version=EM64L-G09RevC.01\HF=-499.0230269\RMSD=1.7 30e-09\RMSF=2.569e-05\Dipole=0.,0.,0.\Quadrupole=-0.7829592,-0.6138474 ,1.3968065,0.0422633,-0.1477847,-0.6262195\PG=C01 [X(C4H12P1)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 5 minutes 42.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 11:01:12 2013.