Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_P(CH3)4_OPT-NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; - 1 - Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.87606 -0.17074 -1.25497 H -1.3144 -1.14684 -1.25385 H -1.65022 0.5679 -1.25272 H -0.27227 -0.05192 -2.13031 C 0.6311 1.40474 -0.00176 H -0.14294 2.1435 -0.00156 H 1.23825 1.52407 0.87119 H 1.23649 1.52268 -0.87611 C 1.11403 -1.06326 -0.0031 H 1.72287 -0.94448 0.86875 H 0.67554 -2.03928 -0.00164 H 1.71773 -0.94478 -0.87855 C -0.86907 -0.17074 1.25983 H -1.643 0.56813 1.26207 H -1.30771 -1.1467 1.26096 H -0.26034 -0.05229 2.13179 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4713 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4713 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4713 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4713 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 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) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8888 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9867 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9867 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0133 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9867 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9866 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0134 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9866 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0104 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9896 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9896 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0103 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876064 -0.170742 -1.254974 2 1 0 -1.314404 -1.146835 -1.253852 3 1 0 -1.650216 0.567895 -1.252723 4 1 0 -0.272267 -0.051918 -2.130307 5 6 0 0.631103 1.404744 -0.001755 6 1 0 -0.142936 2.143502 -0.001559 7 1 0 1.238254 1.524071 0.871188 8 1 0 1.236486 1.522683 -0.876113 9 6 0 1.114032 -1.063260 -0.003098 10 1 0 1.722866 -0.944481 0.868746 11 1 0 0.675538 -2.039284 -0.001644 12 1 0 1.717726 -0.944776 -0.878549 13 6 0 -0.869071 -0.170742 1.259827 14 1 0 -1.642997 0.568131 1.262070 15 1 0 -1.307708 -1.146701 1.260955 16 1 0 -0.260342 -0.052288 2.131788 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747304 0.000000 4 H 1.069999 1.747303 1.747302 0.000000 5 C 2.514809 3.444314 2.733067 2.732888 0.000000 6 H 2.732078 3.710376 2.513930 3.060746 1.070000 7 H 3.444314 4.262112 3.710597 3.711386 1.070000 8 H 2.733878 3.711611 3.063740 2.515692 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514809 10 H 3.444314 3.710981 4.262111 3.711003 2.732870 11 H 2.733085 2.514828 3.711026 3.062542 3.444315 12 H 2.732869 3.061943 3.710959 2.514789 2.733086 13 C 2.514811 2.733068 2.732889 3.444315 2.514810 14 H 2.733062 3.062506 2.514803 3.711008 2.732893 15 H 2.732894 2.514816 3.061981 3.710976 3.444314 16 H 3.444314 3.711016 3.710969 4.262112 2.733061 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747302 1.747302 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711373 2.515672 3.060718 1.070000 0.000000 11 H 4.262112 3.711601 3.710386 1.070001 1.747303 12 H 3.710611 3.063769 2.513951 1.070000 1.747303 13 C 2.733879 2.732078 3.444314 2.514809 2.733085 14 H 2.515698 3.060754 3.711390 3.444314 3.711029 15 H 3.711613 3.710372 4.262111 2.733060 3.062532 16 H 3.063731 2.513923 3.710592 2.732893 2.514835 17 P 2.148263 2.148263 2.148263 1.540000 2.148262 11 12 13 14 15 11 H 0.000000 12 H 1.747302 0.000000 13 C 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514781 3.710997 1.070000 1.747303 0.000000 16 H 3.061953 3.710986 1.069999 1.747302 1.747302 17 P 2.148263 2.148263 1.540000 2.148263 2.148262 16 17 16 H 0.000000 17 P 2.148263 0.000000 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 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947695 -0.238898 -1.190127 2 1 0 -1.306250 -1.246691 -1.163832 3 1 0 -1.775670 0.435991 -1.127804 4 1 0 -0.419628 -0.071980 -2.105650 5 6 0 0.516269 1.450387 -0.038002 6 1 0 -0.311750 2.125406 0.022265 7 1 0 1.173214 1.616943 0.789998 8 1 0 1.046053 1.616548 -0.952671 9 6 0 1.191522 -0.971522 -0.089547 10 1 0 1.850104 -0.805378 0.737232 11 1 0 0.832832 -1.979259 -0.062909 12 1 0 1.719504 -0.804951 -1.005182 13 6 0 -0.760097 -0.239967 1.317676 14 1 0 -1.587866 0.435175 1.379977 15 1 0 -1.118957 -1.247650 1.343999 16 1 0 -0.101584 -0.074154 2.144578 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684131 4.4684119 4.4684099 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 15 5 D and up 1 462.1211423 -10.00000000 0.00000000 2 93.6863701 -79.48646580 0.00000000 2 21.2349094 -28.36682510 0.00000000 2 6.3388415 -9.85775890 0.00000000 2 2.0620684 -1.01637830 0.00000000 S - D 0 78.0831823 3.00000000 0.00000000 1 58.9576810 12.91041540 0.00000000 2 36.0571255 150.02502980 0.00000000 2 11.2464453 71.70831460 0.00000000 2 2.6757561 23.03970120 0.00000000 P - D 0 75.1617880 5.00000000 0.00000000 1 57.4544041 6.34465070 0.00000000 2 47.9481748 198.55851040 0.00000000 2 18.4588360 111.14708200 0.00000000 2 5.9414190 40.39441440 0.00000000 2 1.8487507 6.44832330 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 17 0 S 2 1.00 0.000000000000 0.1516000000D+01 -0.5862089105D+00 0.3369000000D+00 0.1299437623D+01 S 1 1.00 0.000000000000 0.1211000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.3705000000D+01 -0.6914719783D-01 0.3934000000D+00 0.1016198768D+01 P 1 1.00 0.000000000000 0.1190000000D+00 0.1000000000D+01 **** There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 208 primitive gaussians, 128 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.4185863858 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 5207. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 124 RedAO= T EigKep= 2.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 1.19D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31178113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.704545545 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.34417 -10.34417 -10.34417 -10.34413 -1.11831 Alpha occ. eigenvalues -- -0.94328 -0.94328 -0.94328 -0.73907 -0.69173 Alpha occ. eigenvalues -- -0.69173 -0.69173 -0.63737 -0.63737 -0.59105 Alpha occ. eigenvalues -- -0.59105 -0.59105 -0.56270 -0.56270 -0.56270 Alpha virt. eigenvalues -- -0.11823 -0.07462 -0.07462 -0.07462 -0.03136 Alpha virt. eigenvalues -- -0.03136 -0.02586 -0.02586 -0.02586 0.03644 Alpha virt. eigenvalues -- 0.03644 0.03648 0.03719 0.03724 0.03724 Alpha virt. eigenvalues -- 0.11311 0.25557 0.25557 0.25557 0.27582 Alpha virt. eigenvalues -- 0.27582 0.40946 0.40946 0.40946 0.43272 Alpha virt. eigenvalues -- 0.59252 0.59252 0.59252 0.62950 0.62950 Alpha virt. eigenvalues -- 0.62950 0.66866 0.66866 0.66866 0.69657 Alpha virt. eigenvalues -- 0.69657 0.69657 0.72776 0.76023 0.76023 Alpha virt. eigenvalues -- 0.79821 0.79821 0.79821 0.86270 1.15812 Alpha virt. eigenvalues -- 1.15812 1.24499 1.24500 1.24500 1.25268 Alpha virt. eigenvalues -- 1.25268 1.25268 1.57966 1.57966 1.57966 Alpha virt. eigenvalues -- 1.79854 1.79854 1.79854 1.83470 1.83470 Alpha virt. eigenvalues -- 1.83470 1.84257 1.88220 1.88228 1.88228 Alpha virt. eigenvalues -- 1.88228 1.93536 1.93536 1.94061 1.94061 Alpha virt. eigenvalues -- 1.94061 2.06754 2.06754 2.18880 2.18880 Alpha virt. eigenvalues -- 2.18880 2.29827 2.29827 2.29827 2.47610 Alpha virt. eigenvalues -- 2.49563 2.49563 2.49563 2.62780 2.62780 Alpha virt. eigenvalues -- 2.69396 2.69396 2.69396 2.73879 2.73880 Alpha virt. eigenvalues -- 2.73880 3.01885 3.04157 3.04157 3.04158 Alpha virt. eigenvalues -- 3.23699 3.23699 3.23699 3.24276 3.24276 Alpha virt. eigenvalues -- 3.24276 3.32387 3.32387 17.24604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.813660 0.378757 0.378758 0.378760 -0.156890 -0.009326 2 H 0.378757 0.457654 -0.006319 -0.006316 0.008408 0.000155 3 H 0.378758 -0.006319 0.457654 -0.006317 -0.009302 0.001206 4 H 0.378760 -0.006316 -0.006317 0.457651 -0.009299 -0.000451 5 C -0.156890 0.008408 -0.009302 -0.009299 5.813648 0.378759 6 H -0.009326 0.000155 0.001206 -0.000451 0.378759 0.457657 7 H 0.008408 -0.000150 0.000154 0.000154 0.378759 -0.006318 8 H -0.009275 0.000153 -0.000447 0.001203 0.378759 -0.006318 9 C -0.156885 -0.009295 0.008408 -0.009299 -0.156888 0.008408 10 H 0.008408 0.000154 -0.000150 0.000154 -0.009299 0.000154 11 H -0.009306 0.001205 0.000154 -0.000449 0.008408 -0.000150 12 H -0.009304 -0.000449 0.000154 0.001205 -0.009302 0.000154 13 C -0.156889 -0.009305 -0.009303 0.008408 -0.156891 -0.009275 14 H -0.009299 -0.000449 0.001205 0.000154 -0.009299 0.001203 15 H -0.009295 0.001205 -0.000449 0.000154 0.008408 0.000153 16 H 0.008408 0.000154 0.000154 -0.000150 -0.009302 -0.000447 17 P 0.193815 -0.026581 -0.026574 -0.026585 0.193810 -0.026580 7 8 9 10 11 12 1 C 0.008408 -0.009275 -0.156885 0.008408 -0.009306 -0.009304 2 H -0.000150 0.000153 -0.009295 0.000154 0.001205 -0.000449 3 H 0.000154 -0.000447 0.008408 -0.000150 0.000154 0.000154 4 H 0.000154 0.001203 -0.009299 0.000154 -0.000449 0.001205 5 C 0.378759 0.378759 -0.156888 -0.009299 0.008408 -0.009302 6 H -0.006318 -0.006318 0.008408 0.000154 -0.000150 0.000154 7 H 0.457656 -0.006318 -0.009275 0.001203 0.000153 -0.000447 8 H -0.006318 0.457657 -0.009326 -0.000451 0.000155 0.001206 9 C -0.009275 -0.009326 5.813648 0.378758 0.378758 0.378758 10 H 0.001203 -0.000451 0.378758 0.457656 -0.006317 -0.006318 11 H 0.000153 0.000155 0.378758 -0.006317 0.457656 -0.006318 12 H -0.000447 0.001206 0.378758 -0.006318 -0.006318 0.457656 13 C -0.009326 0.008408 -0.156886 -0.009298 -0.009296 0.008408 14 H -0.000451 0.000154 0.008408 0.000154 0.000154 -0.000150 15 H 0.000155 -0.000150 -0.009306 -0.000449 0.001205 0.000154 16 H 0.001206 0.000154 -0.009303 0.001205 -0.000449 0.000154 17 P -0.026580 -0.026580 0.193811 -0.026586 -0.026580 -0.026573 13 14 15 16 17 1 C -0.156889 -0.009299 -0.009295 0.008408 0.193815 2 H -0.009305 -0.000449 0.001205 0.000154 -0.026581 3 H -0.009303 0.001205 -0.000449 0.000154 -0.026574 4 H 0.008408 0.000154 0.000154 -0.000150 -0.026585 5 C -0.156891 -0.009299 0.008408 -0.009302 0.193810 6 H -0.009275 0.001203 0.000153 -0.000447 -0.026580 7 H -0.009326 -0.000451 0.000155 0.001206 -0.026580 8 H 0.008408 0.000154 -0.000150 0.000154 -0.026580 9 C -0.156886 0.008408 -0.009306 -0.009303 0.193811 10 H -0.009298 0.000154 -0.000449 0.001205 -0.026586 11 H -0.009296 0.000154 0.001205 -0.000449 -0.026580 12 H 0.008408 -0.000150 0.000154 0.000154 -0.026573 13 C 5.813627 0.378760 0.378760 0.378759 0.193815 14 H 0.378760 0.457658 -0.006317 -0.006318 -0.026586 15 H 0.378760 -0.006317 0.457659 -0.006319 -0.026579 16 H 0.378759 -0.006318 -0.006319 0.457661 -0.026576 17 P 0.193815 -0.026586 -0.026579 -0.026576 3.505938 Mulliken charges: 1 1 C -0.642504 2 H 0.211019 3 H 0.211013 4 H 0.211023 5 C -0.642487 6 H 0.211015 7 H 0.211015 8 H 0.211015 9 C -0.642496 10 H 0.211021 11 H 0.211016 12 H 0.211012 13 C -0.642475 14 H 0.211017 15 H 0.211012 16 H 0.211009 17 P 1.037774 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009448 5 C -0.009442 9 C -0.009446 13 C -0.009437 17 P 1.037774 Electronic spatial extent (au): = 471.2261 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4737 YY= -31.4737 ZZ= -31.4737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2620 YYY= -1.0206 ZZZ= -0.2872 XYY= -1.0235 XXY= 0.6522 XXZ= 0.2116 XZZ= 1.2855 YZZ= 0.3683 YYZ= 0.0754 XYZ= -0.0208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.7725 YYYY= -187.1960 ZZZZ= -187.9996 XXXY= -3.0209 XXXZ= 0.7307 YYYX= 1.3458 YYYZ= -0.0985 ZZZX= -0.3759 ZZZY= -0.3788 XXYY= -61.8366 XXZZ= -61.0330 YYZZ= -66.6098 XXYZ= 0.4773 YYXZ= -0.3548 ZZXY= 1.6751 N-N= 1.884185863858D+02 E-N=-7.494167855739D+02 KE= 1.633211781132D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 5207. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.117306701 -0.022859304 -0.168038372 2 1 -0.011867766 -0.013616234 -0.009016736 3 1 -0.016121961 0.008141246 -0.008992417 4 1 0.001361459 0.000284818 -0.020136392 5 6 0.084499315 0.188081470 -0.000238764 6 1 -0.005282159 0.019476716 0.000004783 7 1 0.012250056 0.011612914 0.011056198 8 1 0.012210715 0.011604060 -0.011112408 9 6 0.149166749 -0.142367909 -0.000423941 10 1 0.015736011 -0.006139586 0.011043092 11 1 0.002447324 -0.020029121 -0.000009605 12 1 0.015668360 -0.006143017 -0.011128023 13 6 -0.116359020 -0.022862614 0.168673884 14 1 -0.016070528 0.008148297 0.009084165 15 1 -0.011809124 -0.013609627 0.009070286 16 1 0.001471935 0.000272465 0.020123150 17 15 0.000005334 0.000005426 0.000041099 ------------------------------------------------------------------- Cartesian Forces: Max 0.188081470 RMS 0.058570239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.253013549 RMS 0.056555819 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 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 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.85614299D-01 EMin= 4.60354819D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.07368273 RMS(Int)= 0.00007555 Iteration 2 RMS(Cart)= 0.00005897 RMS(Int)= 0.00004488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01727 0.00000 0.01403 0.01403 2.03603 R2 2.02201 0.01726 0.00000 0.01402 0.01402 2.03603 R3 2.02201 0.01727 0.00000 0.01403 0.01403 2.03603 R4 2.91018 0.25301 0.00000 0.14475 0.14475 3.05493 R5 2.02201 0.01727 0.00000 0.01402 0.01402 2.03603 R6 2.02201 0.01727 0.00000 0.01402 0.01402 2.03603 R7 2.02201 0.01727 0.00000 0.01402 0.01402 2.03603 R8 2.91018 0.25299 0.00000 0.14474 0.14474 3.05492 R9 2.02201 0.01727 0.00000 0.01403 0.01403 2.03603 R10 2.02201 0.01727 0.00000 0.01402 0.01402 2.03603 R11 2.02201 0.01726 0.00000 0.01402 0.01402 2.03602 R12 2.91018 0.25300 0.00000 0.14474 0.14474 3.05492 R13 2.02201 0.01727 0.00000 0.01402 0.01402 2.03603 R14 2.02201 0.01726 0.00000 0.01402 0.01402 2.03602 R15 2.02201 0.01727 0.00000 0.01402 0.01402 2.03603 R16 2.91018 0.25298 0.00000 0.14473 0.14473 3.05491 A1 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89789 A2 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89789 A3 1.91063 0.01057 0.00000 0.01267 0.01258 1.92322 A4 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89790 A5 1.91063 0.01055 0.00000 0.01265 0.01257 1.92320 A6 1.91063 0.01056 0.00000 0.01266 0.01257 1.92321 A7 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89789 A8 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89789 A9 1.91063 0.01056 0.00000 0.01266 0.01257 1.92321 A10 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89789 A11 1.91063 0.01056 0.00000 0.01266 0.01257 1.92321 A12 1.91063 0.01056 0.00000 0.01266 0.01257 1.92321 A13 1.91063 -0.01055 0.00000 -0.01265 -0.01274 1.89790 A14 1.91063 -0.01055 0.00000 -0.01265 -0.01274 1.89790 A15 1.91063 0.01055 0.00000 0.01265 0.01257 1.92320 A16 1.91063 -0.01056 0.00000 -0.01266 -0.01274 1.89789 A17 1.91063 0.01055 0.00000 0.01265 0.01257 1.92320 A18 1.91063 0.01056 0.00000 0.01266 0.01257 1.92321 A19 1.91063 -0.01055 0.00000 -0.01265 -0.01273 1.89790 A20 1.91063 -0.01055 0.00000 -0.01265 -0.01273 1.89790 A21 1.91063 0.01055 0.00000 0.01265 0.01256 1.92319 A22 1.91063 -0.01056 0.00000 -0.01265 -0.01274 1.89790 A23 1.91063 0.01055 0.00000 0.01265 0.01256 1.92320 A24 1.91063 0.01056 0.00000 0.01266 0.01258 1.92321 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 -0.00001 -0.00001 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 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D2 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D3 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D4 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D5 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D6 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D7 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D8 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D9 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D10 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D11 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D12 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D13 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D14 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D15 1.04526 0.00001 0.00000 0.00002 0.00002 1.04527 D16 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D17 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D18 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D19 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D20 1.04697 0.00000 0.00000 0.00001 0.00001 1.04697 D21 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D22 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D23 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D24 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 D25 1.04696 0.00000 0.00000 0.00000 0.00000 1.04697 D26 -1.04743 0.00000 0.00000 0.00001 0.00001 -1.04743 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 -1.04738 0.00000 0.00000 0.00001 0.00001 -1.04737 D29 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D30 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D31 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D32 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D33 -1.04738 0.00000 0.00000 0.00000 0.00000 -1.04738 D34 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D35 -1.04738 0.00000 0.00000 0.00000 0.00000 -1.04738 D36 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 Item Value Threshold Converged? Maximum Force 0.253014 0.000450 NO RMS Force 0.056556 0.000300 NO Maximum Displacement 0.160112 0.001800 NO RMS Displacement 0.073686 0.001200 NO Predicted change in Energy=-1.246794D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919639 -0.179234 -1.317387 2 1 0 -1.367201 -1.159243 -1.327979 3 1 0 -1.703803 0.559568 -1.326832 4 1 0 -0.322579 -0.061717 -2.206513 5 6 0 0.662492 1.474609 -0.001842 6 1 0 -0.107501 2.228230 -0.001652 7 1 0 1.276986 1.607326 0.873152 8 1 0 1.275192 1.605934 -0.878305 9 6 0 1.169442 -1.116142 -0.003249 10 1 0 1.790115 -1.006997 0.870645 11 1 0 0.740296 -2.104407 -0.001822 12 1 0 1.784966 -1.007296 -0.880809 13 6 0 -0.912293 -0.179235 1.322483 14 1 0 -1.696168 0.559806 1.336470 15 1 0 -1.360076 -1.159109 1.335356 16 1 0 -0.310234 -0.062092 2.208278 17 15 0 0.000003 -0.000001 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077423 0.000000 3 H 1.077419 1.751460 0.000000 4 H 1.077421 1.751462 1.751461 0.000000 5 C 2.639885 3.579869 2.862211 2.862033 0.000000 6 H 2.861225 3.849800 2.662464 3.186146 1.077420 7 H 3.579863 4.414817 3.850043 3.850799 1.077419 8 H 2.863023 3.851058 3.189118 2.664220 1.077421 9 C 2.639889 2.862049 3.579862 2.862222 2.639884 10 H 3.579866 3.850425 4.414804 3.850446 2.862016 11 H 2.862234 2.663376 3.850459 3.187938 3.579861 12 H 2.862022 3.187350 3.850390 2.663335 2.862234 13 C 2.639880 2.862221 2.862025 3.579859 2.639883 14 H 2.862191 3.187890 2.663313 3.850425 2.862031 15 H 2.862025 2.663345 3.187357 3.850391 3.579854 16 H 3.579861 3.850459 3.850389 4.414808 2.862215 17 P 1.616598 2.230837 2.230822 2.230828 1.616592 6 7 8 9 10 6 H 0.000000 7 H 1.751458 0.000000 8 H 1.751460 1.751459 0.000000 9 C 3.579862 2.863027 2.861225 0.000000 10 H 3.850784 2.664206 3.186124 1.077421 0.000000 11 H 4.414804 3.851048 3.849801 1.077421 1.751463 12 H 3.850062 3.189149 2.662489 1.077417 1.751461 13 C 2.863024 2.861231 3.579859 2.639883 2.862230 14 H 2.664221 3.186159 3.850792 3.579857 3.850459 15 H 3.851052 3.849791 4.414794 2.862198 3.187915 16 H 3.189116 2.662477 3.850050 2.862047 2.663376 17 P 2.230823 2.230823 2.230822 1.616593 2.230820 11 12 13 14 15 11 H 0.000000 12 H 1.751458 0.000000 13 C 2.862013 3.579858 0.000000 14 H 3.850378 4.414797 1.077421 0.000000 15 H 2.663306 3.850419 1.077418 1.751464 0.000000 16 H 3.187350 3.850419 1.077418 1.751462 1.751458 17 P 2.230821 2.230823 1.616587 2.230811 2.230809 16 17 16 H 0.000000 17 P 2.230822 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316600 -0.246701 -0.905030 2 1 0 -1.568077 -1.294286 -0.917920 3 1 0 -2.151370 0.304798 -0.505231 4 1 0 -1.138972 0.079134 -1.916522 5 6 0 0.361558 1.575626 0.007057 6 1 0 -0.459015 2.143655 0.413057 7 1 0 1.237153 1.753562 0.609140 8 1 0 0.556054 1.917037 -0.996160 9 6 0 1.240507 -0.834780 -0.614541 10 1 0 2.125098 -0.678337 -0.019679 11 1 0 1.011740 -1.887587 -0.624471 12 1 0 1.440779 -0.514518 -1.623576 13 6 0 -0.285467 -0.494145 1.512511 14 1 0 -1.110920 0.055438 1.933728 15 1 0 -0.528060 -1.543860 1.521237 16 1 0 0.585559 -0.335030 2.126372 17 15 0 0.000003 0.000000 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0838155 4.0838084 4.0837987 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 208 primitive gaussians, 128 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4616153490 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 5111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 124 RedAO= T EigKep= 3.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_P(CH3)4_OPT-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983671 -0.061495 -0.159753 -0.055581 Ang= -20.74 deg. ExpMin= 1.19D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31178113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.825697522 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0206 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 5111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.071302727 -0.013902485 -0.102159406 2 1 -0.007539922 -0.009440342 -0.005170028 3 1 -0.010546356 0.005908286 -0.005162273 4 1 0.001786173 0.000358570 -0.013012723 5 6 0.051373137 0.114349143 -0.000144305 6 1 -0.004321642 0.012411475 0.000003705 7 1 0.008043715 0.006859989 0.007802206 8 1 0.008016655 0.006861716 -0.007839773 9 6 0.090681335 -0.086552068 -0.000238581 10 1 0.010048861 -0.003329030 0.007789301 11 1 0.000678202 -0.013127006 -0.000001053 12 1 0.010002624 -0.003329290 -0.007849445 13 6 -0.070756186 -0.013893783 0.102548760 14 1 -0.010517658 0.005906627 0.005226399 15 1 -0.007514863 -0.009440976 0.005208991 16 1 0.001859998 0.000354004 0.013007278 17 15 0.000008654 0.000005170 -0.000009053 ------------------------------------------------------------------- Cartesian Forces: Max 0.114349143 RMS 0.035681570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154019369 RMS 0.034459018 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= -1.21D-01 DEPred=-1.25D-01 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.72D-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)= 0.10786464 RMS(Int)= 0.01981125 Iteration 2 RMS(Cart)= 0.03957835 RMS(Int)= 0.00025121 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03603 0.01177 0.02805 0.00000 0.02805 2.06409 R2 2.03603 0.01177 0.02804 0.00000 0.02804 2.06406 R3 2.03603 0.01177 0.02805 0.00000 0.02805 2.06408 R4 3.05493 0.15400 0.28950 0.00000 0.28950 3.34442 R5 2.03603 0.01177 0.02804 0.00000 0.02804 2.06407 R6 2.03603 0.01177 0.02804 0.00000 0.02804 2.06407 R7 2.03603 0.01177 0.02805 0.00000 0.02805 2.06408 R8 3.05492 0.15401 0.28947 0.00000 0.28947 3.34439 R9 2.03603 0.01177 0.02805 0.00000 0.02805 2.06408 R10 2.03603 0.01177 0.02804 0.00000 0.02804 2.06407 R11 2.03602 0.01177 0.02803 0.00000 0.02803 2.06406 R12 3.05492 0.15401 0.28948 0.00000 0.28948 3.34440 R13 2.03603 0.01177 0.02805 0.00000 0.02805 2.06408 R14 2.03602 0.01177 0.02804 0.00000 0.02804 2.06406 R15 2.03603 0.01177 0.02804 0.00000 0.02804 2.06406 R16 3.05491 0.15402 0.28946 0.00000 0.28946 3.34436 A1 1.89789 -0.00595 -0.02548 0.00000 -0.02593 1.87196 A2 1.89789 -0.00595 -0.02548 0.00000 -0.02593 1.87196 A3 1.92322 0.00580 0.02517 0.00000 0.02468 1.94790 A4 1.89790 -0.00595 -0.02547 0.00000 -0.02592 1.87197 A5 1.92320 0.00580 0.02514 0.00000 0.02465 1.94786 A6 1.92321 0.00580 0.02514 0.00000 0.02466 1.94787 A7 1.89789 -0.00595 -0.02548 0.00000 -0.02593 1.87197 A8 1.89789 -0.00595 -0.02548 0.00000 -0.02592 1.87197 A9 1.92321 0.00580 0.02515 0.00000 0.02467 1.94787 A10 1.89789 -0.00595 -0.02548 0.00000 -0.02592 1.87197 A11 1.92321 0.00579 0.02515 0.00000 0.02467 1.94788 A12 1.92321 0.00580 0.02514 0.00000 0.02466 1.94787 A13 1.89790 -0.00595 -0.02547 0.00000 -0.02592 1.87198 A14 1.89790 -0.00595 -0.02547 0.00000 -0.02592 1.87198 A15 1.92320 0.00580 0.02513 0.00000 0.02465 1.94785 A16 1.89789 -0.00595 -0.02548 0.00000 -0.02592 1.87197 A17 1.92320 0.00580 0.02514 0.00000 0.02466 1.94786 A18 1.92321 0.00580 0.02515 0.00000 0.02467 1.94788 A19 1.89790 -0.00595 -0.02546 0.00000 -0.02591 1.87199 A20 1.89790 -0.00595 -0.02547 0.00000 -0.02592 1.87198 A21 1.92319 0.00581 0.02512 0.00000 0.02464 1.94784 A22 1.89790 -0.00595 -0.02547 0.00000 -0.02592 1.87198 A23 1.92320 0.00579 0.02513 0.00000 0.02465 1.94784 A24 1.92321 0.00580 0.02516 0.00000 0.02468 1.94789 A25 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A30 1.91064 0.00000 0.00001 0.00000 0.00001 1.91064 D1 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D2 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D3 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D4 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D5 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D6 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D7 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D8 -1.04739 0.00000 -0.00001 0.00000 -0.00001 -1.04740 D9 3.14140 0.00000 -0.00001 0.00000 -0.00001 3.14139 D10 1.04527 0.00001 0.00002 0.00000 0.00002 1.04529 D11 3.13966 0.00001 0.00002 0.00000 0.00002 3.13968 D12 -1.04912 0.00001 0.00003 0.00000 0.00003 -1.04909 D13 3.13966 0.00000 0.00002 0.00000 0.00002 3.13968 D14 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04911 D15 1.04527 0.00001 0.00003 0.00000 0.00003 1.04531 D16 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04911 D17 1.04527 0.00001 0.00002 0.00000 0.00002 1.04529 D18 3.13967 0.00001 0.00003 0.00000 0.00003 3.13970 D19 3.14136 0.00000 0.00001 0.00000 0.00001 3.14137 D20 1.04697 0.00000 0.00001 0.00000 0.00001 1.04699 D21 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D22 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04742 D23 3.14137 0.00000 0.00001 0.00000 0.00001 3.14138 D24 1.04696 0.00000 0.00000 0.00000 0.00000 1.04696 D25 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D26 -1.04743 0.00000 0.00001 0.00000 0.00001 -1.04742 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14135 D28 -1.04737 0.00000 0.00001 0.00000 0.00001 -1.04736 D29 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D30 3.14142 0.00000 0.00001 0.00000 0.00001 3.14143 D31 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D32 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 D33 -1.04738 0.00000 0.00000 0.00000 0.00000 -1.04737 D34 3.14142 0.00000 0.00001 0.00000 0.00001 3.14142 D35 -1.04738 0.00000 0.00000 0.00000 0.00000 -1.04738 D36 1.04702 0.00000 0.00001 0.00000 0.00001 1.04703 Item Value Threshold Converged? Maximum Force 0.154019 0.000450 NO RMS Force 0.034459 0.000300 NO Maximum Displacement 0.319605 0.001800 NO RMS Displacement 0.147271 0.001200 NO Predicted change in Energy=-6.655457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006788 -0.196218 -1.442211 2 1 0 -1.472601 -1.183594 -1.476256 3 1 0 -1.810623 0.542558 -1.475071 4 1 0 -0.423506 -0.081373 -2.358529 5 6 0 0.725272 1.614338 -0.002018 6 1 0 -0.036249 2.397357 -0.001838 7 1 0 1.354172 1.773804 0.876662 8 1 0 1.352328 1.772406 -0.882274 9 6 0 1.280264 -1.221907 -0.003550 10 1 0 1.924344 -1.132106 0.874026 11 1 0 0.870043 -2.234205 -0.002178 12 1 0 1.919177 -1.132413 -0.884911 13 6 0 -0.998738 -0.196221 1.447795 14 1 0 -1.802158 0.542800 1.485292 15 1 0 -1.464621 -1.183463 1.484180 16 1 0 -0.410326 -0.081761 2.360863 17 15 0 0.000009 -0.000002 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092269 0.000000 3 H 1.092255 1.758937 0.000000 4 H 1.092266 1.758947 1.758944 0.000000 5 C 2.890034 3.851291 3.122396 3.122222 0.000000 6 H 3.121418 4.130402 2.959578 3.442102 1.092260 7 H 3.851272 4.719435 4.130683 4.131378 1.092257 8 H 3.123209 4.131703 3.445024 2.961319 1.092262 9 C 2.890050 3.122274 3.851272 3.122431 2.890035 10 H 3.851282 4.131066 4.719400 4.131084 3.122208 11 H 3.122432 2.960519 4.131077 3.443886 3.851265 12 H 3.122230 3.443322 4.131008 2.960473 3.122427 13 C 2.890017 3.122423 3.122194 3.851257 2.890032 14 H 3.122345 3.443808 2.960375 4.131009 3.122208 15 H 3.122184 2.960448 3.443259 4.130973 3.851247 16 H 3.851264 4.131095 4.130980 4.719410 3.122425 17 P 1.769792 2.397677 2.397633 2.397651 1.769775 6 7 8 9 10 6 H 0.000000 7 H 1.758935 0.000000 8 H 1.758942 1.758938 0.000000 9 C 3.851270 3.123222 3.121419 0.000000 10 H 4.131364 2.961320 3.442090 1.092265 0.000000 11 H 4.719400 4.131692 4.130387 1.092260 1.758950 12 H 4.130713 3.445064 2.959611 1.092253 1.758945 13 C 3.123214 3.121438 3.851262 2.890031 3.122418 14 H 2.961313 3.442124 4.131353 3.851255 4.131073 15 H 4.131679 4.130387 4.719371 3.122373 3.443836 16 H 3.445042 2.959632 4.130716 3.122255 2.960504 17 P 2.397634 2.397635 2.397631 1.769779 2.397627 11 12 13 14 15 11 H 0.000000 12 H 1.758934 0.000000 13 C 3.122201 3.851259 0.000000 14 H 4.130978 4.719379 1.092264 0.000000 15 H 2.960401 4.131016 1.092254 1.758953 0.000000 16 H 3.443301 4.131041 1.092256 1.758947 1.758936 17 P 2.397630 2.397637 1.769761 2.397598 2.397594 16 17 16 H 0.000000 17 P 2.397634 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371673 -0.186499 -1.102658 2 1 0 -1.658309 -1.234550 -1.214374 3 1 0 -2.251221 0.353634 -0.745346 4 1 0 -1.140612 0.194290 -2.099983 5 6 0 0.416196 1.714508 0.139114 6 1 0 -0.420366 2.301426 0.524762 7 1 0 1.259938 1.869989 0.815094 8 1 0 0.692741 2.140951 -0.827687 9 6 0 1.390159 -0.895197 -0.631041 10 1 0 2.258925 -0.803311 0.024586 11 1 0 1.170798 -1.960535 -0.730873 12 1 0 1.688452 -0.532028 -1.617015 13 6 0 -0.434689 -0.632813 1.594575 14 1 0 -1.291261 -0.103262 2.017541 15 1 0 -0.698761 -1.691671 1.548697 16 1 0 0.389579 -0.534905 2.304518 17 15 0 0.000009 -0.000001 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4479077 3.4478881 3.4478624 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 208 primitive gaussians, 128 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.2012964293 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4979. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 124 RedAO= T EigKep= 7.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_P(CH3)4_OPT-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.029928 0.034870 0.007407 Ang= -5.34 deg. ExpMin= 1.19D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31178113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.929116885 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0294 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4979. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022031721 -0.004303086 -0.031572237 2 1 0.000656522 -0.001573816 0.002141857 3 1 0.000007862 0.001706063 0.002140134 4 1 0.002645022 0.000520117 0.000464895 5 6 0.015876646 0.035342191 -0.000047450 6 1 -0.002554118 -0.000979370 0.000009056 7 1 0.000093139 -0.002166702 0.001671372 8 1 0.000077420 -0.002167259 -0.001672033 9 6 0.028027007 -0.026749295 -0.000068063 10 1 -0.000735215 0.002034912 0.001669376 11 1 -0.002734383 -0.000056913 0.000006882 12 1 -0.000741436 0.002038674 -0.001671132 13 6 -0.021871551 -0.004289456 0.031692499 14 1 0.000001588 0.001698983 -0.002139489 15 1 0.000641166 -0.001578403 -0.002141436 16 1 0.002644583 0.000519653 -0.000475830 17 15 -0.000002531 0.000003708 -0.000008401 ------------------------------------------------------------------- Cartesian Forces: Max 0.035342191 RMS 0.010931084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032927559 RMS 0.007407394 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08282 Eigenvalues --- 0.08282 0.08282 0.08282 0.08282 0.08282 Eigenvalues --- 0.08282 0.08283 0.08312 0.08312 0.08312 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 0.16259 0.16259 0.16478 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37588 0.41578 0.64821 0.64821 0.64821 RFO step: Lambda=-2.72569785D-03 EMin= 4.60354818D-02 Quartic linear search produced a step of 0.42255. Iteration 1 RMS(Cart)= 0.05187892 RMS(Int)= 0.00016437 Iteration 2 RMS(Cart)= 0.00014524 RMS(Int)= 0.00011684 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 0.00108 0.01185 -0.00309 0.00877 2.07286 R2 2.06406 0.00108 0.01185 -0.00306 0.00878 2.07285 R3 2.06408 0.00108 0.01185 -0.00308 0.00878 2.07286 R4 3.34442 0.03292 0.12233 0.01131 0.13364 3.47806 R5 2.06407 0.00108 0.01185 -0.00308 0.00877 2.07285 R6 2.06407 0.00108 0.01185 -0.00306 0.00878 2.07285 R7 2.06408 0.00108 0.01185 -0.00308 0.00877 2.07284 R8 3.34439 0.03292 0.12232 0.01131 0.13363 3.47802 R9 2.06408 0.00108 0.01185 -0.00309 0.00876 2.07285 R10 2.06407 0.00108 0.01185 -0.00307 0.00878 2.07285 R11 2.06406 0.00108 0.01185 -0.00307 0.00878 2.07284 R12 3.34440 0.03292 0.12232 0.01132 0.13364 3.47804 R13 2.06408 0.00107 0.01185 -0.00309 0.00876 2.07284 R14 2.06406 0.00108 0.01185 -0.00307 0.00878 2.07284 R15 2.06406 0.00108 0.01185 -0.00307 0.00878 2.07284 R16 3.34436 0.03293 0.12231 0.01132 0.13363 3.47799 A1 1.87196 0.00259 -0.01096 0.02617 0.01500 1.88697 A2 1.87196 0.00259 -0.01096 0.02618 0.01501 1.88697 A3 1.94790 -0.00241 0.01043 -0.02435 -0.01414 1.93376 A4 1.87197 0.00259 -0.01095 0.02615 0.01499 1.88696 A5 1.94786 -0.00240 0.01042 -0.02431 -0.01412 1.93374 A6 1.94787 -0.00241 0.01042 -0.02433 -0.01413 1.93374 A7 1.87197 0.00259 -0.01096 0.02617 0.01500 1.88697 A8 1.87197 0.00259 -0.01095 0.02618 0.01501 1.88699 A9 1.94787 -0.00240 0.01042 -0.02431 -0.01411 1.93376 A10 1.87197 0.00259 -0.01095 0.02616 0.01500 1.88697 A11 1.94788 -0.00241 0.01042 -0.02432 -0.01411 1.93376 A12 1.94787 -0.00241 0.01042 -0.02438 -0.01418 1.93369 A13 1.87198 0.00259 -0.01095 0.02616 0.01499 1.88697 A14 1.87198 0.00259 -0.01095 0.02617 0.01501 1.88699 A15 1.94785 -0.00240 0.01042 -0.02432 -0.01412 1.93373 A16 1.87197 0.00259 -0.01095 0.02617 0.01500 1.88697 A17 1.94786 -0.00240 0.01042 -0.02433 -0.01413 1.93373 A18 1.94788 -0.00241 0.01042 -0.02434 -0.01414 1.93374 A19 1.87199 0.00259 -0.01095 0.02616 0.01500 1.88700 A20 1.87198 0.00259 -0.01095 0.02616 0.01500 1.88698 A21 1.94784 -0.00240 0.01041 -0.02433 -0.01414 1.93369 A22 1.87198 0.00259 -0.01095 0.02616 0.01500 1.88698 A23 1.94784 -0.00241 0.01041 -0.02432 -0.01413 1.93371 A24 1.94789 -0.00241 0.01043 -0.02432 -0.01412 1.93378 A25 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A26 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A27 1.91062 0.00000 0.00000 0.00001 0.00000 1.91062 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A30 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 D1 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14135 D2 1.04700 0.00000 0.00000 -0.00002 -0.00002 1.04699 D3 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D4 -1.04740 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D5 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D6 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D7 1.04699 0.00000 0.00000 -0.00005 -0.00005 1.04694 D8 -1.04740 0.00000 0.00000 -0.00002 -0.00002 -1.04742 D9 3.14139 0.00000 0.00000 -0.00002 -0.00002 3.14137 D10 1.04529 0.00000 0.00001 0.00010 0.00011 1.04540 D11 3.13968 0.00000 0.00001 0.00007 0.00008 3.13976 D12 -1.04909 0.00000 0.00001 0.00008 0.00009 -1.04900 D13 3.13968 0.00001 0.00001 0.00013 0.00013 3.13982 D14 -1.04911 0.00000 0.00001 0.00010 0.00010 -1.04901 D15 1.04531 0.00000 0.00001 0.00010 0.00012 1.04542 D16 -1.04911 0.00000 0.00001 0.00010 0.00011 -1.04900 D17 1.04529 0.00000 0.00001 0.00007 0.00008 1.04536 D18 3.13970 0.00000 0.00001 0.00008 0.00009 3.13979 D19 3.14137 0.00000 0.00000 0.00003 0.00003 3.14140 D20 1.04699 0.00000 0.00001 0.00004 0.00005 1.04703 D21 -1.04743 0.00000 0.00000 0.00003 0.00003 -1.04741 D22 -1.04742 0.00000 0.00000 0.00003 0.00003 -1.04740 D23 3.14138 0.00000 0.00000 0.00004 0.00005 3.14142 D24 1.04696 0.00000 0.00000 0.00003 0.00002 1.04698 D25 1.04697 0.00000 0.00000 0.00002 0.00002 1.04699 D26 -1.04742 0.00000 0.00000 0.00004 0.00004 -1.04738 D27 3.14135 0.00000 0.00000 0.00002 0.00002 3.14137 D28 -1.04736 0.00000 0.00000 0.00003 0.00003 -1.04733 D29 1.04702 0.00000 0.00000 0.00005 0.00005 1.04707 D30 3.14143 0.00000 0.00000 0.00004 0.00005 3.14148 D31 1.04702 0.00000 0.00000 0.00003 0.00003 1.04705 D32 3.14140 0.00000 0.00000 0.00005 0.00004 3.14144 D33 -1.04737 0.00000 0.00000 0.00004 0.00004 -1.04733 D34 3.14142 0.00000 0.00000 0.00003 0.00004 3.14146 D35 -1.04738 0.00000 0.00000 0.00005 0.00005 -1.04733 D36 1.04703 0.00000 0.00000 0.00005 0.00005 1.04708 Item Value Threshold Converged? Maximum Force 0.032928 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.121898 0.001800 NO RMS Displacement 0.051760 0.001200 NO Predicted change in Energy=-3.948490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047008 -0.204062 -1.499834 2 1 0 -1.507857 -1.199248 -1.520630 3 1 0 -1.849238 0.543762 -1.519446 4 1 0 -0.448537 -0.086218 -2.411513 5 6 0 0.754261 1.678843 -0.002099 6 1 0 -0.021504 2.454333 -0.001809 7 1 0 1.382578 1.824636 0.885123 8 1 0 1.380525 1.823217 -0.890999 9 6 0 1.331416 -1.270719 -0.003688 10 1 0 1.969712 -1.168565 0.882505 11 1 0 0.905130 -2.281401 -0.002306 12 1 0 1.964520 -1.168811 -0.893619 13 6 0 -1.038665 -0.204062 1.505651 14 1 0 -1.840547 0.543997 1.529841 15 1 0 -1.499660 -1.199118 1.528767 16 1 0 -0.435125 -0.086593 2.414019 17 15 0 -0.000001 0.000007 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096909 0.000000 3 H 1.096904 1.776127 0.000000 4 H 1.096911 1.776139 1.776125 0.000000 5 C 3.005514 3.963146 3.220086 3.219851 0.000000 6 H 3.219130 4.226667 3.048625 3.527525 1.096903 7 H 3.963146 4.825572 4.226964 4.227548 1.096905 8 H 3.220785 4.227823 3.530342 3.050143 1.096902 9 C 3.005514 3.219890 3.963133 3.220078 3.005500 10 H 3.963131 4.227232 4.825537 4.227288 3.219872 11 H 3.220057 3.049405 4.227268 3.529238 3.963116 12 H 3.219866 3.528665 4.227211 3.049402 3.220042 13 C 3.005497 3.220080 3.219857 3.963120 3.005532 14 H 3.219973 3.529158 3.049299 4.227190 3.219898 15 H 3.219853 3.049408 3.528659 4.227199 3.963126 16 H 3.963135 4.227318 4.227198 4.825551 3.220097 17 P 1.840510 2.454438 2.454418 2.454422 1.840490 6 7 8 9 10 6 H 0.000000 7 H 1.776124 0.000000 8 H 1.776134 1.776124 0.000000 9 C 3.963132 3.220843 3.219033 0.000000 10 H 4.227570 3.050244 3.527495 1.096903 0.000000 11 H 4.825539 4.227887 4.226543 1.096904 1.776128 12 H 4.226912 3.530341 3.048489 1.096898 1.776132 13 C 3.220888 3.219176 3.963114 3.005520 3.220080 14 H 3.050287 3.527639 4.227549 3.963112 4.227291 15 H 4.227921 4.226661 4.825478 3.220020 3.529182 16 H 3.530384 3.048666 4.226949 3.219958 3.049498 17 P 2.454421 2.454420 2.454361 1.840497 2.454401 11 12 13 14 15 11 H 0.000000 12 H 1.776120 0.000000 13 C 3.219877 3.963125 0.000000 14 H 4.227184 4.825495 1.096901 0.000000 15 H 3.049349 4.227223 1.096899 1.776135 0.000000 16 H 3.528752 4.227288 1.096901 1.776126 1.776124 17 P 2.454402 2.454404 1.840475 2.454351 2.454363 16 17 16 H 0.000000 17 P 2.454414 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810836 1.137936 -1.197938 2 1 0 -1.577996 0.610518 -1.778029 3 1 0 -1.292503 1.973934 -0.676114 4 1 0 -0.076690 1.551712 -1.900102 5 6 0 1.278393 0.920536 0.951706 6 1 0 0.827743 1.754606 1.503465 7 1 0 1.775001 0.261971 1.674807 8 1 0 2.043955 1.329362 0.280908 9 6 0 0.794716 -1.386722 -0.912602 10 1 0 1.285654 -2.079344 -0.218014 11 1 0 0.050823 -1.951087 -1.488200 12 1 0 1.552108 -1.009973 -1.610887 13 6 0 -1.262271 -0.671744 1.158813 14 1 0 -1.750228 0.137964 1.715105 15 1 0 -2.036230 -1.225413 0.613261 16 1 0 -0.801617 -1.354138 1.883607 17 15 0 -0.000003 -0.000009 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2196804 3.2196407 3.2196290 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 208 primitive gaussians, 128 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 164.6027967024 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4943. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 124 RedAO= T EigKep= 9.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_P(CH3)4_OPT-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.915188 -0.205147 0.107508 0.329830 Ang= -47.54 deg. ExpMin= 1.19D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31178113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.938909873 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0321 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4943. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007225692 -0.001407687 -0.010350679 2 1 0.002293098 0.001773436 0.002344646 3 1 0.002788889 -0.000780269 0.002352048 4 1 0.000735600 0.000143012 0.003648240 5 6 0.005208085 0.011588556 -0.000013245 6 1 -0.000030917 -0.003728229 0.000007618 7 1 -0.002079175 -0.002809398 -0.001297827 8 1 -0.002086306 -0.002796203 0.001297096 9 6 0.009183992 -0.008771287 -0.000021229 10 1 -0.002984426 0.001813454 -0.001291130 11 1 -0.001430428 0.003439781 0.000003714 12 1 -0.002982408 0.001817139 0.001304572 13 6 -0.007173642 -0.001407113 0.010397559 14 1 0.002770124 -0.000781340 -0.002349393 15 1 0.002277197 0.001766680 -0.002356858 16 1 0.000724513 0.000144052 -0.003652383 17 15 0.000011494 -0.000004583 -0.000022750 ------------------------------------------------------------------- Cartesian Forces: Max 0.011588556 RMS 0.003990469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002753108 RMS 0.001847038 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= -9.79D-03 DEPred=-3.95D-03 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 8.4853D-01 8.3491D-01 Trust test= 2.48D+00 RLast= 2.78D-01 DXMaxT set to 8.35D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08390 0.08390 0.08390 Eigenvalues --- 0.08390 0.08390 0.08390 0.08390 0.08391 Eigenvalues --- 0.14515 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.26301 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38249 0.64821 0.64821 0.64821 RFO step: Lambda=-1.38286265D-03 EMin= 4.60354796D-02 Quartic linear search produced a step of 0.14908. Iteration 1 RMS(Cart)= 0.00807392 RMS(Int)= 0.00017743 Iteration 2 RMS(Cart)= 0.00016145 RMS(Int)= 0.00009922 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07286 -0.00262 0.00131 -0.00763 -0.00632 2.06654 R2 2.07285 -0.00262 0.00131 -0.00762 -0.00631 2.06654 R3 2.07286 -0.00261 0.00131 -0.00761 -0.00631 2.06656 R4 3.47806 0.00247 0.01992 0.00330 0.02322 3.50128 R5 2.07285 -0.00261 0.00131 -0.00762 -0.00631 2.06654 R6 2.07285 -0.00261 0.00131 -0.00762 -0.00631 2.06654 R7 2.07284 -0.00261 0.00131 -0.00760 -0.00630 2.06655 R8 3.47802 0.00247 0.01992 0.00330 0.02323 3.50125 R9 2.07285 -0.00261 0.00131 -0.00760 -0.00629 2.06655 R10 2.07285 -0.00261 0.00131 -0.00761 -0.00630 2.06654 R11 2.07284 -0.00261 0.00131 -0.00761 -0.00631 2.06653 R12 3.47804 0.00247 0.01992 0.00330 0.02322 3.50126 R13 2.07284 -0.00261 0.00131 -0.00760 -0.00629 2.06655 R14 2.07284 -0.00261 0.00131 -0.00760 -0.00630 2.06654 R15 2.07284 -0.00261 0.00131 -0.00761 -0.00630 2.06654 R16 3.47799 0.00249 0.01992 0.00334 0.02326 3.50125 A1 1.88697 0.00275 0.00224 0.01694 0.01900 1.90596 A2 1.88697 0.00275 0.00224 0.01691 0.01897 1.90594 A3 1.93376 -0.00262 -0.00211 -0.01615 -0.01844 1.91532 A4 1.88696 0.00275 0.00223 0.01695 0.01900 1.90596 A5 1.93374 -0.00263 -0.00210 -0.01622 -0.01851 1.91523 A6 1.93374 -0.00262 -0.00211 -0.01613 -0.01842 1.91532 A7 1.88697 0.00275 0.00224 0.01695 0.01901 1.90597 A8 1.88699 0.00275 0.00224 0.01692 0.01897 1.90596 A9 1.93376 -0.00263 -0.00210 -0.01619 -0.01847 1.91529 A10 1.88697 0.00275 0.00224 0.01694 0.01899 1.90596 A11 1.93376 -0.00263 -0.00210 -0.01619 -0.01848 1.91528 A12 1.93369 -0.00262 -0.00211 -0.01613 -0.01843 1.91526 A13 1.88697 0.00275 0.00224 0.01693 0.01898 1.90596 A14 1.88699 0.00275 0.00224 0.01693 0.01899 1.90597 A15 1.93373 -0.00262 -0.00211 -0.01616 -0.01845 1.91528 A16 1.88697 0.00275 0.00224 0.01695 0.01901 1.90598 A17 1.93373 -0.00262 -0.00211 -0.01615 -0.01844 1.91529 A18 1.93374 -0.00263 -0.00211 -0.01619 -0.01849 1.91525 A19 1.88700 0.00274 0.00224 0.01689 0.01895 1.90594 A20 1.88698 0.00275 0.00224 0.01690 0.01896 1.90594 A21 1.93369 -0.00261 -0.00211 -0.01606 -0.01836 1.91534 A22 1.88698 0.00275 0.00224 0.01694 0.01899 1.90597 A23 1.93371 -0.00263 -0.00211 -0.01617 -0.01846 1.91525 A24 1.93378 -0.00263 -0.00210 -0.01619 -0.01848 1.91530 A25 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A26 1.91062 0.00001 0.00000 0.00005 0.00005 1.91067 A27 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A28 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A29 1.91067 0.00000 0.00000 0.00001 0.00002 1.91068 A30 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 D1 3.14135 0.00000 -0.00001 -0.00002 -0.00003 3.14132 D2 1.04699 0.00000 0.00000 -0.00003 -0.00004 1.04695 D3 -1.04741 0.00000 0.00000 -0.00002 -0.00003 -1.04744 D4 -1.04743 0.00000 -0.00001 -0.00004 -0.00004 -1.04748 D5 3.14139 0.00000 0.00000 -0.00005 -0.00005 3.14134 D6 1.04699 0.00000 0.00000 -0.00004 -0.00004 1.04695 D7 1.04694 0.00000 -0.00001 -0.00003 -0.00004 1.04690 D8 -1.04742 0.00000 0.00000 -0.00004 -0.00004 -1.04746 D9 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14133 D10 1.04540 0.00000 0.00002 0.00007 0.00009 1.04549 D11 3.13976 0.00001 0.00001 0.00012 0.00013 3.13989 D12 -1.04900 0.00000 0.00001 0.00009 0.00010 -1.04889 D13 3.13982 0.00000 0.00002 0.00007 0.00009 3.13991 D14 -1.04901 0.00001 0.00002 0.00012 0.00013 -1.04887 D15 1.04542 0.00000 0.00002 0.00008 0.00010 1.04552 D16 -1.04900 0.00000 0.00002 0.00009 0.00010 -1.04890 D17 1.04536 0.00001 0.00001 0.00013 0.00014 1.04551 D18 3.13979 0.00000 0.00001 0.00010 0.00011 3.13991 D19 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D20 1.04703 0.00000 0.00001 -0.00002 -0.00001 1.04702 D21 -1.04741 0.00000 0.00000 -0.00001 -0.00001 -1.04741 D22 -1.04740 0.00000 0.00000 -0.00001 0.00000 -1.04740 D23 3.14142 0.00000 0.00001 -0.00001 -0.00001 3.14141 D24 1.04698 0.00000 0.00000 -0.00001 0.00000 1.04698 D25 1.04699 0.00000 0.00000 0.00001 0.00001 1.04700 D26 -1.04738 0.00000 0.00001 0.00000 0.00001 -1.04737 D27 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D28 -1.04733 0.00000 0.00001 0.00003 0.00003 -1.04729 D29 1.04707 0.00000 0.00001 0.00001 0.00002 1.04709 D30 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14148 D31 1.04705 0.00000 0.00000 0.00004 0.00004 1.04709 D32 3.14144 0.00000 0.00001 0.00002 0.00003 3.14147 D33 -1.04733 0.00000 0.00001 0.00000 0.00001 -1.04733 D34 3.14146 0.00000 0.00001 0.00002 0.00002 3.14148 D35 -1.04733 0.00000 0.00001 0.00000 0.00001 -1.04732 D36 1.04708 0.00000 0.00001 -0.00002 -0.00001 1.04707 Item Value Threshold Converged? Maximum Force 0.002753 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.021162 0.001800 NO RMS Displacement 0.008131 0.001200 NO Predicted change in Energy=-7.657013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054000 -0.205405 -1.509869 2 1 0 -1.504305 -1.201949 -1.513184 3 1 0 -1.846969 0.547641 -1.511883 4 1 0 -0.441030 -0.084696 -2.407423 5 6 0 0.759319 1.690042 -0.002151 6 1 0 -0.028226 2.448760 -0.001741 7 1 0 1.381237 1.816639 0.888401 8 1 0 1.379022 1.815326 -0.894434 9 6 0 1.340313 -1.279206 -0.003664 10 1 0 1.965387 -1.161732 0.885932 11 1 0 0.896818 -2.278806 -0.002217 12 1 0 1.960205 -1.161997 -0.896900 13 6 0 -1.045620 -0.205433 1.515687 14 1 0 -1.838400 0.547798 1.522387 15 1 0 -1.496149 -1.201869 1.521230 16 1 0 -0.427606 -0.085115 2.409816 17 15 0 0.000004 0.000001 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093566 0.000000 3 H 1.093564 1.782830 0.000000 4 H 1.093574 1.782826 1.782836 0.000000 5 C 3.025567 3.971249 3.221352 3.221159 0.000000 6 H 3.220443 4.217932 3.033580 3.517970 1.093564 7 H 3.971238 4.817243 4.218179 4.218790 1.093568 8 H 3.222066 4.219049 3.520694 3.035097 1.093570 9 C 3.025629 3.221252 3.971254 3.221504 3.025556 10 H 3.971287 4.218547 4.817212 4.218653 3.221165 11 H 3.221444 3.034475 4.218562 3.519797 3.971229 12 H 3.221215 3.519123 4.218487 3.034499 3.221308 13 C 3.025567 3.221412 3.221096 3.971259 3.025634 14 H 3.221361 3.519648 3.034281 4.218541 3.221347 15 H 3.221179 3.034424 3.519038 4.218490 3.971268 16 H 3.971242 4.218593 4.218375 4.817257 3.221422 17 P 1.852797 2.448957 2.448886 2.448964 1.852782 6 7 8 9 10 6 H 0.000000 7 H 1.782839 0.000000 8 H 1.782831 1.782836 0.000000 9 C 3.971226 3.222066 3.220419 0.000000 10 H 4.218781 3.035117 3.518011 1.093572 0.000000 11 H 4.817219 4.219068 4.217878 1.093568 1.782835 12 H 4.218144 3.520622 3.033518 1.093561 1.782840 13 C 3.222176 3.220543 3.971276 3.025573 3.221376 14 H 3.035350 3.518232 4.218939 3.971270 4.218573 15 H 4.219162 4.217963 4.817209 3.221304 3.519580 16 H 3.520743 3.033691 4.218251 3.221223 3.034426 17 P 2.448922 2.448920 2.448903 1.852785 2.448920 11 12 13 14 15 11 H 0.000000 12 H 1.782839 0.000000 13 C 3.221176 3.971218 0.000000 14 H 4.218474 4.817234 1.093573 0.000000 15 H 3.034300 4.218450 1.093568 1.782826 0.000000 16 H 3.519131 4.218493 1.093565 1.782820 1.782837 17 P 2.448927 2.448894 1.852782 2.448966 2.448891 16 17 16 H 0.000000 17 P 2.448928 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687963 1.401012 -0.998347 2 1 0 -1.440952 1.022953 -1.695459 3 1 0 -1.150096 2.136123 -0.333571 4 1 0 0.115755 1.881779 -1.562976 5 6 0 1.274792 0.648538 1.177756 6 1 0 0.819006 1.382920 1.847698 7 1 0 1.682669 -0.174856 1.770674 8 1 0 2.085024 1.125371 0.619142 9 6 0 0.780524 -1.240927 -1.133003 10 1 0 1.188346 -2.069974 -0.547970 11 1 0 0.031604 -1.626852 -1.830191 12 1 0 1.588360 -0.767994 -1.698342 13 6 0 -1.367349 -0.808617 0.953584 14 1 0 -1.831224 -0.079831 1.624100 15 1 0 -2.122515 -1.192986 0.262298 16 1 0 -0.966005 -1.636596 1.544563 17 15 0 0.000000 -0.000006 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1945418 3.1945239 3.1944013 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 208 primitive gaussians, 128 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 164.2361382885 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4943. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 124 RedAO= T EigKep= 9.65D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_P(CH3)4_OPT-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994617 -0.096438 0.026009 0.027592 Ang= -11.90 deg. ExpMin= 1.19D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31178113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.939896218 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0321 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4943. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001379541 -0.000269477 -0.001990379 2 1 0.000602863 0.000613351 0.000514453 3 1 0.000788710 -0.000344018 0.000505262 4 1 0.000021860 0.000009250 0.001010144 5 6 0.001004194 0.002237896 -0.000001498 6 1 0.000170992 -0.000987932 0.000005526 7 1 -0.000594771 -0.000637536 -0.000486463 8 1 -0.000599434 -0.000640623 0.000485520 9 6 0.001756564 -0.001675416 0.000005832 10 1 -0.000799896 0.000374984 -0.000491937 11 1 -0.000211110 0.000983014 0.000002325 12 1 -0.000786549 0.000364262 0.000487757 13 6 -0.001387219 -0.000265251 0.002000656 14 1 0.000793956 -0.000342694 -0.000518261 15 1 0.000597193 0.000613581 -0.000513870 16 1 0.000018300 0.000005680 -0.001000668 17 15 0.000003888 -0.000039071 -0.000014402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237896 RMS 0.000839141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818110 RMS 0.000451820 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.86D-04 DEPred=-7.66D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4042D+00 3.1530D-01 Trust test= 1.29D+00 RLast= 1.05D-01 DXMaxT set to 8.35D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08532 0.08532 0.08532 Eigenvalues --- 0.08532 0.08532 0.08532 0.08532 0.08532 Eigenvalues --- 0.11310 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.26800 Eigenvalues --- 0.37167 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 RFO step: Lambda=-1.14502599D-05 EMin= 4.60352363D-02 Quartic linear search produced a step of 0.24690. Iteration 1 RMS(Cart)= 0.00277630 RMS(Int)= 0.00003124 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 -0.00081 -0.00156 -0.00090 -0.00246 2.06408 R2 2.06654 -0.00081 -0.00156 -0.00090 -0.00245 2.06408 R3 2.06656 -0.00082 -0.00156 -0.00092 -0.00248 2.06408 R4 3.50128 -0.00005 0.00573 -0.00265 0.00308 3.50436 R5 2.06654 -0.00081 -0.00156 -0.00090 -0.00246 2.06408 R6 2.06654 -0.00081 -0.00156 -0.00089 -0.00245 2.06409 R7 2.06655 -0.00081 -0.00155 -0.00090 -0.00246 2.06409 R8 3.50125 -0.00003 0.00573 -0.00262 0.00312 3.50437 R9 2.06655 -0.00082 -0.00155 -0.00093 -0.00249 2.06407 R10 2.06654 -0.00081 -0.00156 -0.00091 -0.00247 2.06408 R11 2.06653 -0.00080 -0.00156 -0.00088 -0.00244 2.06409 R12 3.50126 -0.00006 0.00573 -0.00267 0.00307 3.50432 R13 2.06655 -0.00082 -0.00155 -0.00092 -0.00248 2.06408 R14 2.06654 -0.00081 -0.00155 -0.00090 -0.00245 2.06409 R15 2.06654 -0.00081 -0.00156 -0.00089 -0.00245 2.06409 R16 3.50125 -0.00004 0.00574 -0.00263 0.00311 3.50436 A1 1.90596 0.00061 0.00469 0.00013 0.00476 1.91073 A2 1.90594 0.00062 0.00468 0.00019 0.00482 1.91077 A3 1.91532 -0.00060 -0.00455 -0.00014 -0.00475 1.91057 A4 1.90596 0.00061 0.00469 0.00010 0.00474 1.91070 A5 1.91523 -0.00059 -0.00457 -0.00005 -0.00468 1.91055 A6 1.91532 -0.00061 -0.00455 -0.00023 -0.00483 1.91049 A7 1.90597 0.00061 0.00469 0.00012 0.00475 1.91073 A8 1.90596 0.00061 0.00468 0.00016 0.00479 1.91075 A9 1.91529 -0.00061 -0.00456 -0.00017 -0.00479 1.91050 A10 1.90596 0.00061 0.00469 0.00015 0.00478 1.91074 A11 1.91528 -0.00060 -0.00456 -0.00009 -0.00470 1.91058 A12 1.91526 -0.00061 -0.00455 -0.00016 -0.00477 1.91049 A13 1.90596 0.00061 0.00469 0.00017 0.00480 1.91076 A14 1.90597 0.00061 0.00469 0.00013 0.00476 1.91073 A15 1.91528 -0.00061 -0.00456 -0.00020 -0.00481 1.91046 A16 1.90598 0.00061 0.00469 0.00013 0.00476 1.91074 A17 1.91529 -0.00061 -0.00455 -0.00016 -0.00477 1.91052 A18 1.91525 -0.00059 -0.00456 -0.00005 -0.00467 1.91058 A19 1.90594 0.00061 0.00468 0.00016 0.00479 1.91073 A20 1.90594 0.00061 0.00468 0.00015 0.00477 1.91071 A21 1.91534 -0.00061 -0.00453 -0.00021 -0.00479 1.91054 A22 1.90597 0.00061 0.00469 0.00015 0.00478 1.91075 A23 1.91525 -0.00060 -0.00456 -0.00008 -0.00470 1.91055 A24 1.91530 -0.00061 -0.00456 -0.00016 -0.00478 1.91052 A25 1.91061 0.00000 0.00000 -0.00004 -0.00004 1.91057 A26 1.91067 0.00000 0.00001 0.00001 0.00002 1.91069 A27 1.91061 0.00001 0.00000 0.00007 0.00006 1.91067 A28 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A29 1.91068 -0.00001 0.00000 -0.00008 -0.00007 1.91061 A30 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 D1 3.14132 0.00000 -0.00001 0.00001 0.00000 3.14132 D2 1.04695 0.00000 -0.00001 0.00000 -0.00001 1.04694 D3 -1.04744 0.00000 -0.00001 -0.00007 -0.00008 -1.04751 D4 -1.04748 0.00000 -0.00001 0.00004 0.00003 -1.04745 D5 3.14134 0.00000 -0.00001 0.00003 0.00002 3.14136 D6 1.04695 0.00000 -0.00001 -0.00003 -0.00004 1.04691 D7 1.04690 0.00000 -0.00001 0.00000 -0.00001 1.04689 D8 -1.04746 0.00000 -0.00001 -0.00001 -0.00002 -1.04749 D9 3.14133 -0.00001 -0.00001 -0.00008 -0.00009 3.14124 D10 1.04549 0.00000 0.00002 0.00005 0.00007 1.04556 D11 3.13989 0.00000 0.00003 0.00005 0.00008 3.13998 D12 -1.04889 0.00000 0.00003 0.00004 0.00006 -1.04883 D13 3.13991 0.00000 0.00002 0.00003 0.00005 3.13996 D14 -1.04887 0.00000 0.00003 0.00003 0.00006 -1.04881 D15 1.04552 0.00000 0.00002 0.00002 0.00004 1.04557 D16 -1.04890 0.00000 0.00003 0.00006 0.00008 -1.04881 D17 1.04551 0.00000 0.00004 0.00006 0.00009 1.04560 D18 3.13991 0.00000 0.00003 0.00004 0.00007 3.13998 D19 3.14139 0.00000 0.00000 -0.00007 -0.00008 3.14132 D20 1.04702 0.00000 0.00000 -0.00005 -0.00005 1.04697 D21 -1.04741 0.00000 0.00000 0.00002 0.00002 -1.04739 D22 -1.04740 -0.00001 0.00000 -0.00009 -0.00009 -1.04749 D23 3.14141 0.00000 0.00000 -0.00006 -0.00006 3.14135 D24 1.04698 0.00000 0.00000 0.00001 0.00001 1.04699 D25 1.04700 0.00000 0.00000 -0.00007 -0.00007 1.04693 D26 -1.04737 0.00000 0.00000 -0.00004 -0.00004 -1.04741 D27 3.14138 0.00000 0.00000 0.00003 0.00003 3.14141 D28 -1.04729 0.00000 0.00001 -0.00001 0.00000 -1.04730 D29 1.04709 0.00000 0.00000 -0.00006 -0.00006 1.04703 D30 3.14148 0.00000 0.00000 -0.00007 -0.00008 3.14140 D31 1.04709 0.00000 0.00001 0.00001 0.00002 1.04711 D32 3.14147 0.00000 0.00001 -0.00004 -0.00004 3.14144 D33 -1.04733 0.00000 0.00000 -0.00005 -0.00005 -1.04738 D34 3.14148 0.00000 0.00001 0.00004 0.00005 3.14153 D35 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D36 1.04707 0.00000 0.00000 -0.00002 -0.00003 1.04704 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.006549 0.001800 NO RMS Displacement 0.002783 0.001200 NO Predicted change in Energy=-4.728007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054910 -0.205572 -1.511244 2 1 0 -1.502299 -1.202008 -1.510130 3 1 0 -1.845155 0.548451 -1.508828 4 1 0 -0.438419 -0.084117 -2.404678 5 6 0 0.759939 1.691512 -0.002136 6 1 0 -0.030310 2.445533 -0.001636 7 1 0 1.379960 1.813173 0.888835 8 1 0 1.377623 1.811876 -0.894903 9 6 0 1.341486 -1.280371 -0.003679 10 1 0 1.962855 -1.158954 0.886368 11 1 0 0.893771 -2.276657 -0.002173 12 1 0 1.957743 -1.159372 -0.897345 13 6 0 -1.046515 -0.205607 1.517056 14 1 0 -1.836515 0.548669 1.519236 15 1 0 -1.494226 -1.201905 1.518176 16 1 0 -0.425021 -0.084597 2.407086 17 15 0 -0.000007 -0.000055 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092266 0.000000 3 H 1.092265 1.783721 0.000000 4 H 1.092263 1.783743 1.783703 0.000000 5 C 3.028202 3.970418 3.219196 3.218870 0.000000 6 H 3.218241 4.212703 3.027245 3.512875 1.092264 7 H 3.970428 4.811836 4.213037 4.213483 1.092272 8 H 3.219811 4.213781 3.515600 3.028566 1.092270 9 C 3.028310 3.219107 3.970484 3.219298 3.028248 10 H 3.970439 4.213354 4.811770 4.213357 3.218944 11 H 3.219324 3.028194 4.213427 3.514825 3.970425 12 H 3.219112 3.514144 4.213383 3.028170 3.219265 13 C 3.028311 3.219380 3.219069 3.970458 3.028247 14 H 3.219253 3.514772 3.028076 4.213335 3.219042 15 H 3.219171 3.028316 3.514207 4.213426 3.970449 16 H 3.970479 4.213516 4.213303 4.811783 3.219168 17 P 1.854429 2.445824 2.445809 2.445758 1.854433 6 7 8 9 10 6 H 0.000000 7 H 1.783726 0.000000 8 H 1.783738 1.783740 0.000000 9 C 3.970414 3.219950 3.218318 0.000000 10 H 4.213500 3.028748 3.513012 1.092257 0.000000 11 H 4.811757 4.213904 4.212740 1.092263 1.783734 12 H 4.213073 3.515721 3.027351 1.092269 1.783721 13 C 3.219882 3.218372 3.970419 3.028251 3.219153 14 H 3.028782 3.513131 4.213602 3.970435 4.213278 15 H 4.213868 4.212804 4.811792 3.219233 3.514603 16 H 3.515579 3.027305 4.212988 3.219040 3.027999 17 P 2.445777 2.445842 2.445773 1.854407 2.445716 11 12 13 14 15 11 H 0.000000 12 H 1.783731 0.000000 13 C 3.219009 3.970462 0.000000 14 H 4.213267 4.811825 1.092262 0.000000 15 H 3.028049 4.213388 1.092271 1.783725 0.000000 16 H 3.514097 4.213309 1.092269 1.783710 1.783743 17 P 2.445764 2.445817 1.854427 2.445802 2.445813 16 17 16 H 0.000000 17 P 2.445785 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480195 0.078889 -1.114332 2 1 0 1.152367 0.070611 -2.156207 3 1 0 2.037258 0.997058 -0.915109 4 1 0 2.122609 -0.784556 -0.927769 5 6 0 0.556594 0.013567 1.768844 6 1 0 1.115281 0.930857 1.967562 7 1 0 -0.315329 -0.031224 2.425198 8 1 0 1.197619 -0.850938 1.955320 9 6 0 -0.946164 -1.558585 -0.338368 10 1 0 -1.817787 -1.604978 0.318249 11 1 0 -1.274167 -1.566363 -1.380189 12 1 0 -0.303695 -2.422116 -0.152359 13 6 0 -1.090612 1.466138 -0.316109 14 1 0 -0.533303 2.384095 -0.116615 15 1 0 -1.418294 1.458173 -1.358039 16 1 0 -1.962439 1.419484 0.340239 17 15 0 -0.000013 -0.000010 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1931475 3.1930540 3.1929912 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 208 primitive gaussians, 128 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 164.2580724403 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4943. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 124 RedAO= T EigKep= 9.69D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_P(CH3)4_OPT-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707436 0.219064 0.307007 0.597739 Ang= 89.95 deg. Keep R1 ints in memory in canonical form, NReq=31178113. 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. DSYEVD-2 returned Info= 187 IAlg= 4 N= 124 NDim= 124 NE2= 6251488 trying DSYEV. SCF Done: E(RB3LYP) = -165.939944182 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0320 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 6215 LenC2= 1597 LenP2D= 4943. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001670 0.000002113 0.000006315 2 1 0.000021016 0.000027426 0.000016922 3 1 0.000033228 -0.000015223 0.000025715 4 1 -0.000003218 -0.000004020 0.000036253 5 6 -0.000002441 -0.000009010 -0.000000637 6 1 0.000012233 -0.000037202 0.000002153 7 1 -0.000023520 -0.000027898 -0.000026449 8 1 -0.000028486 -0.000020007 0.000023045 9 6 -0.000015296 0.000005841 -0.000008501 10 1 -0.000024055 0.000005144 -0.000017639 11 1 -0.000006334 0.000039930 -0.000001930 12 1 -0.000036046 0.000014382 0.000023408 13 6 0.000004120 -0.000003540 0.000005547 14 1 0.000030761 -0.000014040 -0.000018524 15 1 0.000027024 0.000030293 -0.000017900 16 1 -0.000002640 -0.000002256 -0.000045008 17 15 0.000015327 0.000008068 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045008 RMS 0.000020328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104197 RMS 0.000028605 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.80D-05 DEPred=-4.73D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.4042D+00 7.6838D-02 Trust test= 1.01D+00 RLast= 2.56D-02 DXMaxT set to 8.35D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08569 0.08569 Eigenvalues --- 0.11598 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16258 0.16259 0.25408 Eigenvalues --- 0.36249 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.28866350D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02489 -0.02489 Iteration 1 RMS(Cart)= 0.00024976 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 -0.00003 -0.00006 -0.00003 -0.00009 2.06399 R2 2.06408 -0.00004 -0.00006 -0.00004 -0.00010 2.06398 R3 2.06408 -0.00003 -0.00006 -0.00002 -0.00008 2.06399 R4 3.50436 -0.00010 0.00008 -0.00045 -0.00037 3.50399 R5 2.06408 -0.00003 -0.00006 -0.00003 -0.00009 2.06399 R6 2.06409 -0.00004 -0.00006 -0.00005 -0.00011 2.06399 R7 2.06409 -0.00004 -0.00006 -0.00004 -0.00011 2.06399 R8 3.50437 -0.00010 0.00008 -0.00046 -0.00038 3.50399 R9 2.06407 -0.00003 -0.00006 -0.00001 -0.00007 2.06400 R10 2.06408 -0.00003 -0.00006 -0.00004 -0.00010 2.06398 R11 2.06409 -0.00004 -0.00006 -0.00005 -0.00011 2.06398 R12 3.50432 -0.00010 0.00008 -0.00046 -0.00038 3.50394 R13 2.06408 -0.00003 -0.00006 -0.00002 -0.00009 2.06399 R14 2.06409 -0.00004 -0.00006 -0.00005 -0.00011 2.06399 R15 2.06409 -0.00004 -0.00006 -0.00005 -0.00011 2.06398 R16 3.50436 -0.00010 0.00008 -0.00045 -0.00037 3.50399 A1 1.91073 0.00002 0.00012 -0.00001 0.00011 1.91083 A2 1.91077 0.00002 0.00012 -0.00004 0.00008 1.91084 A3 1.91057 -0.00002 -0.00012 0.00003 -0.00009 1.91048 A4 1.91070 0.00003 0.00012 0.00001 0.00013 1.91083 A5 1.91055 -0.00003 -0.00012 -0.00004 -0.00015 1.91040 A6 1.91049 -0.00002 -0.00012 0.00004 -0.00008 1.91041 A7 1.91073 0.00002 0.00012 -0.00001 0.00011 1.91083 A8 1.91075 0.00002 0.00012 -0.00004 0.00008 1.91083 A9 1.91050 -0.00002 -0.00012 0.00003 -0.00009 1.91041 A10 1.91074 0.00002 0.00012 -0.00001 0.00010 1.91085 A11 1.91058 -0.00003 -0.00012 -0.00001 -0.00013 1.91045 A12 1.91049 -0.00002 -0.00012 0.00005 -0.00007 1.91042 A13 1.91076 0.00002 0.00012 -0.00004 0.00008 1.91084 A14 1.91073 0.00002 0.00012 -0.00002 0.00010 1.91083 A15 1.91046 -0.00001 -0.00012 0.00009 -0.00003 1.91043 A16 1.91074 0.00002 0.00012 -0.00001 0.00011 1.91085 A17 1.91052 -0.00002 -0.00012 0.00001 -0.00011 1.91041 A18 1.91058 -0.00003 -0.00012 -0.00002 -0.00014 1.91044 A19 1.91073 0.00002 0.00012 -0.00001 0.00011 1.91084 A20 1.91071 0.00002 0.00012 0.00000 0.00012 1.91083 A21 1.91054 -0.00002 -0.00012 0.00001 -0.00011 1.91043 A22 1.91075 0.00002 0.00012 -0.00001 0.00011 1.91086 A23 1.91055 -0.00002 -0.00012 0.00000 -0.00011 1.91044 A24 1.91052 -0.00002 -0.00012 0.00001 -0.00011 1.91041 A25 1.91057 0.00000 0.00000 0.00001 0.00001 1.91058 A26 1.91069 0.00000 0.00000 -0.00002 -0.00002 1.91067 A27 1.91067 0.00000 0.00000 -0.00002 -0.00002 1.91065 A28 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A29 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 D2 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 D3 -1.04751 0.00000 0.00000 0.00002 0.00002 -1.04750 D4 -1.04745 0.00000 0.00000 0.00002 0.00002 -1.04743 D5 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14133 D6 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D7 1.04689 0.00000 0.00000 0.00004 0.00004 1.04693 D8 -1.04749 0.00000 0.00000 0.00000 -0.00001 -1.04749 D9 3.14124 0.00000 0.00000 0.00003 0.00002 3.14127 D10 1.04556 0.00000 0.00000 0.00003 0.00003 1.04559 D11 3.13998 0.00000 0.00000 0.00003 0.00003 3.14001 D12 -1.04883 0.00000 0.00000 0.00005 0.00005 -1.04878 D13 3.13996 0.00000 0.00000 0.00002 0.00002 3.13998 D14 -1.04881 0.00000 0.00000 0.00003 0.00003 -1.04878 D15 1.04557 0.00000 0.00000 0.00004 0.00004 1.04561 D16 -1.04881 0.00000 0.00000 0.00002 0.00003 -1.04879 D17 1.04560 0.00000 0.00000 0.00003 0.00003 1.04563 D18 3.13998 0.00000 0.00000 0.00004 0.00005 3.14003 D19 3.14132 0.00000 0.00000 0.00005 0.00005 3.14136 D20 1.04697 0.00000 0.00000 0.00002 0.00002 1.04699 D21 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D22 -1.04749 0.00000 0.00000 0.00005 0.00005 -1.04744 D23 3.14135 0.00000 0.00000 0.00003 0.00003 3.14138 D24 1.04699 0.00000 0.00000 0.00001 0.00001 1.04700 D25 1.04693 0.00000 0.00000 0.00003 0.00003 1.04697 D26 -1.04741 0.00000 0.00000 0.00001 0.00001 -1.04740 D27 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14141 D28 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04729 D29 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D30 3.14140 0.00000 0.00000 0.00005 0.00004 3.14145 D31 1.04711 0.00000 0.00000 -0.00001 -0.00001 1.04711 D32 3.14144 0.00000 0.00000 -0.00001 -0.00001 3.14143 D33 -1.04738 0.00000 0.00000 0.00004 0.00004 -1.04734 D34 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D35 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04734 D36 1.04704 0.00000 0.00000 0.00003 0.00003 1.04707 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.248585D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8544 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0923 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8544 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8544 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0923 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0923 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8544 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4788 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.4675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4751 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.4665 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.4628 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4766 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.4779 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.4638 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.4775 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.4682 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.4632 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4786 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.4769 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.4615 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.4774 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.4647 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.4683 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.4767 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.4755 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.4662 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.4779 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.4665 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.4646 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4674 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4743 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4736 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4708 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4699 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4713 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9844 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9853 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0181 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0143 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9866 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9833 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9825 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0166 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.98 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9061 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9074 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0936 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9064 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0924 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9067 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0927 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9086 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9076 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9841 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9871 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0111 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0169 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9861 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9879 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9849 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0121 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9897 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0057 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9903 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.989 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.995 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.991 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0102 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9962 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0078 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054910 -0.205572 -1.511244 2 1 0 -1.502299 -1.202008 -1.510130 3 1 0 -1.845155 0.548451 -1.508828 4 1 0 -0.438419 -0.084117 -2.404678 5 6 0 0.759939 1.691512 -0.002136 6 1 0 -0.030310 2.445533 -0.001636 7 1 0 1.379960 1.813173 0.888835 8 1 0 1.377623 1.811876 -0.894903 9 6 0 1.341486 -1.280371 -0.003679 10 1 0 1.962855 -1.158954 0.886368 11 1 0 0.893771 -2.276657 -0.002173 12 1 0 1.957743 -1.159372 -0.897345 13 6 0 -1.046515 -0.205607 1.517056 14 1 0 -1.836515 0.548669 1.519236 15 1 0 -1.494226 -1.201905 1.518176 16 1 0 -0.425021 -0.084597 2.407086 17 15 0 -0.000007 -0.000055 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092266 0.000000 3 H 1.092265 1.783721 0.000000 4 H 1.092263 1.783743 1.783703 0.000000 5 C 3.028202 3.970418 3.219196 3.218870 0.000000 6 H 3.218241 4.212703 3.027245 3.512875 1.092264 7 H 3.970428 4.811836 4.213037 4.213483 1.092272 8 H 3.219811 4.213781 3.515600 3.028566 1.092270 9 C 3.028310 3.219107 3.970484 3.219298 3.028248 10 H 3.970439 4.213354 4.811770 4.213357 3.218944 11 H 3.219324 3.028194 4.213427 3.514825 3.970425 12 H 3.219112 3.514144 4.213383 3.028170 3.219265 13 C 3.028311 3.219380 3.219069 3.970458 3.028247 14 H 3.219253 3.514772 3.028076 4.213335 3.219042 15 H 3.219171 3.028316 3.514207 4.213426 3.970449 16 H 3.970479 4.213516 4.213303 4.811783 3.219168 17 P 1.854429 2.445824 2.445809 2.445758 1.854433 6 7 8 9 10 6 H 0.000000 7 H 1.783726 0.000000 8 H 1.783738 1.783740 0.000000 9 C 3.970414 3.219950 3.218318 0.000000 10 H 4.213500 3.028748 3.513012 1.092257 0.000000 11 H 4.811757 4.213904 4.212740 1.092263 1.783734 12 H 4.213073 3.515721 3.027351 1.092269 1.783721 13 C 3.219882 3.218372 3.970419 3.028251 3.219153 14 H 3.028782 3.513131 4.213602 3.970435 4.213278 15 H 4.213868 4.212804 4.811792 3.219233 3.514603 16 H 3.515579 3.027305 4.212988 3.219040 3.027999 17 P 2.445777 2.445842 2.445773 1.854407 2.445716 11 12 13 14 15 11 H 0.000000 12 H 1.783731 0.000000 13 C 3.219009 3.970462 0.000000 14 H 4.213267 4.811825 1.092262 0.000000 15 H 3.028049 4.213388 1.092271 1.783725 0.000000 16 H 3.514097 4.213309 1.092269 1.783710 1.783743 17 P 2.445764 2.445817 1.854427 2.445802 2.445813 16 17 16 H 0.000000 17 P 2.445785 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480195 0.078889 -1.114332 2 1 0 1.152367 0.070611 -2.156207 3 1 0 2.037258 0.997058 -0.915109 4 1 0 2.122609 -0.784556 -0.927769 5 6 0 0.556594 0.013567 1.768844 6 1 0 1.115281 0.930857 1.967562 7 1 0 -0.315329 -0.031224 2.425198 8 1 0 1.197619 -0.850938 1.955320 9 6 0 -0.946164 -1.558585 -0.338368 10 1 0 -1.817787 -1.604978 0.318249 11 1 0 -1.274167 -1.566363 -1.380189 12 1 0 -0.303695 -2.422116 -0.152359 13 6 0 -1.090612 1.466138 -0.316109 14 1 0 -0.533303 2.384095 -0.116615 15 1 0 -1.418294 1.458173 -1.358039 16 1 0 -1.962439 1.419484 0.340239 17 15 0 -0.000013 -0.000010 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1931475 3.1930540 3.1929912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.37595 -10.37595 -10.37594 -10.37590 -0.99276 Alpha occ. eigenvalues -- -0.89071 -0.89070 -0.89070 -0.73882 -0.63362 Alpha occ. eigenvalues -- -0.63362 -0.63362 -0.60083 -0.60083 -0.58189 Alpha occ. eigenvalues -- -0.58189 -0.58189 -0.53794 -0.53793 -0.53793 Alpha virt. eigenvalues -- -0.10806 -0.10805 -0.10805 -0.09824 -0.08833 Alpha virt. eigenvalues -- -0.03329 -0.03328 -0.03328 -0.02215 -0.02214 Alpha virt. eigenvalues -- -0.00009 -0.00009 -0.00009 0.02381 0.02381 Alpha virt. eigenvalues -- 0.02381 0.26394 0.26394 0.27832 0.27832 Alpha virt. eigenvalues -- 0.27833 0.34268 0.41772 0.41773 0.41773 Alpha virt. eigenvalues -- 0.49766 0.49767 0.49767 0.56269 0.56272 Alpha virt. eigenvalues -- 0.56273 0.67239 0.68049 0.68050 0.68051 Alpha virt. eigenvalues -- 0.70079 0.70079 0.70080 0.73528 0.73529 Alpha virt. eigenvalues -- 0.76852 0.76853 0.76854 0.86745 1.02273 Alpha virt. eigenvalues -- 1.02276 1.02277 1.20168 1.20168 1.22398 Alpha virt. eigenvalues -- 1.22398 1.22398 1.51161 1.51165 1.51166 Alpha virt. eigenvalues -- 1.69117 1.69117 1.69119 1.74827 1.85211 Alpha virt. eigenvalues -- 1.85211 1.85211 1.85285 1.86297 1.86298 Alpha virt. eigenvalues -- 1.88062 1.88062 1.88063 1.92968 1.92969 Alpha virt. eigenvalues -- 1.92969 2.10293 2.10294 2.13123 2.13124 Alpha virt. eigenvalues -- 2.13125 2.14721 2.14722 2.14722 2.41028 Alpha virt. eigenvalues -- 2.46379 2.46380 2.46380 2.60760 2.60760 Alpha virt. eigenvalues -- 2.65409 2.65410 2.65410 2.65843 2.65844 Alpha virt. eigenvalues -- 2.65845 2.95153 2.98312 2.98313 2.98313 Alpha virt. eigenvalues -- 3.21740 3.21740 3.21741 3.23737 3.23738 Alpha virt. eigenvalues -- 3.25194 3.25194 3.25195 15.29215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340191 0.371349 0.371344 0.371344 -0.045097 -0.001589 2 H 0.371349 0.479257 -0.014569 -0.014567 0.001999 -0.000003 3 H 0.371344 -0.014569 0.479261 -0.014571 -0.001582 0.001006 4 H 0.371344 -0.014567 -0.014571 0.479270 -0.001582 -0.000154 5 C -0.045097 0.001999 -0.001582 -0.001582 5.340182 0.371345 6 H -0.001589 -0.000003 0.001006 -0.000154 0.371345 0.479268 7 H 0.001999 -0.000032 -0.000003 -0.000003 0.371347 -0.014570 8 H -0.001575 -0.000003 -0.000154 0.001002 0.371344 -0.014568 9 C -0.045089 -0.001582 0.001999 -0.001581 -0.045094 0.001999 10 H 0.001999 -0.000003 -0.000032 -0.000003 -0.001582 -0.000003 11 H -0.001581 0.001003 -0.000003 -0.000154 0.001999 -0.000032 12 H -0.001583 -0.000154 -0.000003 0.001003 -0.001582 -0.000003 13 C -0.045091 -0.001580 -0.001583 0.001999 -0.045094 -0.001575 14 H -0.001581 -0.000154 0.001004 -0.000003 -0.001581 0.001002 15 H -0.001581 0.001003 -0.000154 -0.000003 0.001999 -0.000003 16 H 0.001999 -0.000003 -0.000003 -0.000032 -0.001582 -0.000154 17 P 0.273536 -0.025466 -0.025457 -0.025470 0.273538 -0.025466 7 8 9 10 11 12 1 C 0.001999 -0.001575 -0.045089 0.001999 -0.001581 -0.001583 2 H -0.000032 -0.000003 -0.001582 -0.000003 0.001003 -0.000154 3 H -0.000003 -0.000154 0.001999 -0.000032 -0.000003 -0.000003 4 H -0.000003 0.001002 -0.001581 -0.000003 -0.000154 0.001003 5 C 0.371347 0.371344 -0.045094 -0.001582 0.001999 -0.001582 6 H -0.014570 -0.014568 0.001999 -0.000003 -0.000032 -0.000003 7 H 0.479264 -0.014569 -0.001575 0.001002 -0.000003 -0.000154 8 H -0.014569 0.479271 -0.001588 -0.000154 -0.000003 0.001005 9 C -0.001575 -0.001588 5.340191 0.371345 0.371347 0.371346 10 H 0.001002 -0.000154 0.371345 0.479267 -0.014567 -0.014570 11 H -0.000003 -0.000003 0.371347 -0.014567 0.479261 -0.014568 12 H -0.000154 0.001005 0.371346 -0.014570 -0.014568 0.479259 13 C -0.001588 0.001999 -0.045095 -0.001581 -0.001582 0.001999 14 H -0.000154 -0.000003 0.001999 -0.000003 -0.000003 -0.000032 15 H -0.000003 -0.000032 -0.001582 -0.000154 0.001004 -0.000003 16 H 0.001005 -0.000003 -0.001583 0.001004 -0.000154 -0.000003 17 P -0.025463 -0.025467 0.273532 -0.025471 -0.025467 -0.025460 13 14 15 16 17 1 C -0.045091 -0.001581 -0.001581 0.001999 0.273536 2 H -0.001580 -0.000154 0.001003 -0.000003 -0.025466 3 H -0.001583 0.001004 -0.000154 -0.000003 -0.025457 4 H 0.001999 -0.000003 -0.000003 -0.000032 -0.025470 5 C -0.045094 -0.001581 0.001999 -0.001582 0.273538 6 H -0.001575 0.001002 -0.000003 -0.000154 -0.025466 7 H -0.001588 -0.000154 -0.000003 0.001005 -0.025463 8 H 0.001999 -0.000003 -0.000032 -0.000003 -0.025467 9 C -0.045095 0.001999 -0.001582 -0.001583 0.273532 10 H -0.001581 -0.000003 -0.000154 0.001004 -0.025471 11 H -0.001582 -0.000003 0.001004 -0.000154 -0.025467 12 H 0.001999 -0.000032 -0.000003 -0.000003 -0.025460 13 C 5.340197 0.371348 0.371345 0.371343 0.273535 14 H 0.371348 0.479261 -0.014569 -0.014570 -0.025465 15 H 0.371345 -0.014569 0.479263 -0.014568 -0.025465 16 H 0.371343 -0.014570 -0.014568 0.479267 -0.025462 17 P 0.273535 -0.025465 -0.025465 -0.025462 3.297489 Mulliken charges: 1 1 C -0.588993 2 H 0.203503 3 H 0.203499 4 H 0.203502 5 C -0.588977 6 H 0.203498 7 H 0.203497 8 H 0.203497 9 C -0.588990 10 H 0.203505 11 H 0.203502 12 H 0.203499 13 C -0.588994 14 H 0.203504 15 H 0.203501 16 H 0.203497 17 P 0.913949 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021511 5 C 0.021515 9 C 0.021516 13 C 0.021508 17 P 0.913949 Electronic spatial extent (au): = 619.6681 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7543 YY= -30.7545 ZZ= -30.7549 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0001 ZZ= -0.0003 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4735 YYY= -0.2398 ZZZ= 1.5176 XYY= -1.7239 XXY= 0.1994 XXZ= -0.9574 XZZ= 1.2504 YZZ= 0.0408 YYZ= -0.5614 XYZ= -0.0425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.0930 YYYY= -244.3349 ZZZZ= -242.4371 XXXY= -0.7276 XXXZ= -5.9296 YYYX= 0.3284 YYYZ= 0.6366 ZZZX= 2.5018 ZZZY= -0.0427 XXYY= -78.6385 XXZZ= -80.5288 YYZZ= -88.2689 XXYZ= -0.5946 YYXZ= 3.4259 ZZXY= 0.3990 N-N= 1.642580724403D+02 E-N=-7.003988513064D+02 KE= 1.607995939315D+02 1|1| IMPERIAL COLLEGE-SKCH-135-013|FOpt|RB3LYP|Gen|C4H12P1(1+)|ZZ1617| 16-May-2019|0||# opt b3lyp/gen geom=connectivity integral=grid=ultrafi ne pseudo=read gfinput||1||1,1|C,-1.0549101432,-0.2055717491,-1.511243 5678|H,-1.5022992726,-1.2020084458,-1.5101296192|H,-1.8451549579,0.548 4509856,-1.5088282022|H,-0.438418945,-0.0841165237,-2.4046779696|C,0.7 599386805,1.6915115239,-0.0021362499|H,-0.0303096897,2.4455330066,-0.0 016358337|H,1.3799601034,1.8131734807,0.8888345008|H,1.3776228261,1.81 18755126,-0.894903487|C,1.3414864474,-1.2803708904,-0.0036794466|H,1.9 628550364,-1.1589537292,0.8863678716|H,0.8937714287,-2.2766572899,-0.0 021733184|H,1.957742512,-1.1593715628,-0.897345423|C,-1.0465151863,-0. 2056069041,1.5170561964|H,-1.8365152996,0.5486691335,1.519235516|H,-1. 4942256287,-1.2019054341,1.5181756673|H,-0.425020807,-0.0845967203,2.4 070864804|P,-0.0000071029,-0.0000553936,-0.0000031152||Version=EM64W-G 09RevD.01|State=1-A|HF=-165.9399442|RMSD=4.370e-009|RMSF=2.033e-005|Di pole=-0.0000145,-0.0000322,0.|Quadrupole=0.0000645,-0.0002119,0.000147 4,-0.0001135,0.0000279,-0.000067|PG=C01 [X(C4H12P1)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 18:33:46 2019.