Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---- PMe4 ---- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.84847 2.17042 0. H -3.23702 3.21707 0. H -3.23704 1.64622 -0.90591 H -3.24037 1.64806 0.90579 C -0.80126 0.75379 -0.03455 C -0.80163 2.91082 1.20842 H 0.31488 0.75912 -0.06054 H -1.13093 0.18888 0.87051 H -1.17596 0.21945 -0.94039 H -1.13194 2.41138 2.15099 H 0.31451 2.93029 1.19125 H -1.17616 3.96255 1.21597 P -1.33441 2.17042 0. C -0.76268 3.03332 -1.49697 H 0.3071 3.04436 -1.51567 H -1.12932 2.52452 -2.36392 H -1.1297 4.03839 -1.49142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,13) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,13) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.82 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,13) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,13) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,13) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,13) 110.3667 estimate D2E/DX2 ! ! A19 A(1,13,5) 110.6182 estimate D2E/DX2 ! ! A20 A(1,13,6) 110.6028 estimate D2E/DX2 ! ! A21 A(1,13,14) 108.3085 estimate D2E/DX2 ! ! A22 A(5,13,6) 110.6013 estimate D2E/DX2 ! ! A23 A(5,13,14) 108.3146 estimate D2E/DX2 ! ! A24 A(6,13,14) 108.3057 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,13,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,13,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,13,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,13,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,13,14) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,13,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,13,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,13,14) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,13,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,13,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,13,14) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,13,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,13,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,13,14) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,13,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,13,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,13,14) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,13,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,13,14) 60.0009 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 179.987 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.013 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 59.987 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -59.9979 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 60.0021 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -179.9979 estimate D2E/DX2 ! ! D34 D(6,13,14,15) 59.9954 estimate D2E/DX2 ! ! D35 D(6,13,14,16) 179.9954 estimate D2E/DX2 ! ! D36 D(6,13,14,17) -60.0046 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 -2.848473 2.170418 0.000000 2 1 0 -3.237023 3.217073 0.000000 3 1 0 -3.237039 1.646217 -0.905912 4 1 0 -3.240369 1.648056 0.905788 5 6 0 -0.801259 0.753791 -0.034548 6 6 0 -0.801633 2.910817 1.208422 7 1 0 0.314882 0.759119 -0.060536 8 1 0 -1.130926 0.188878 0.870507 9 1 0 -1.175958 0.219448 -0.940387 10 1 0 -1.131939 2.411381 2.150986 11 1 0 0.314513 2.930288 1.191249 12 1 0 -1.176156 3.962555 1.215971 13 15 0 -1.334405 2.170418 0.000000 14 6 0 -0.762681 3.033321 -1.496974 15 1 0 0.307099 3.044362 -1.515669 16 1 0 -1.129321 2.524519 -2.363920 17 1 0 -1.129697 4.038392 -1.491421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 P 1.514068 2.171507 2.171515 2.173939 1.514025 14 C 2.708516 2.897769 2.897561 3.719027 2.708585 15 H 3.608139 3.858482 3.858436 4.516376 2.944298 16 H 2.944315 3.241937 2.709184 3.989449 2.944330 17 H 2.944122 2.709192 3.241329 3.989392 3.608179 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 P 1.514041 2.171538 2.173865 2.171570 2.173890 14 C 2.708448 2.897670 3.719062 2.898011 3.718974 15 H 2.944112 2.709208 3.989428 3.241997 3.989468 16 H 3.608079 3.241595 3.989579 2.709608 4.516324 17 H 2.944181 3.858480 4.516355 3.858771 3.989272 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 P 2.171499 2.171493 0.000000 14 C 2.897845 2.897328 1.820000 0.000000 15 H 2.709331 3.241139 2.399076 1.070000 0.000000 16 H 3.858566 3.858207 2.399076 1.070000 1.747303 17 H 3.241967 2.708852 2.399076 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544219 1.273823 -0.666170 2 1 0 -0.169890 2.166374 -0.109673 3 1 0 -0.169722 1.326157 -1.716627 4 1 0 -1.660008 1.312512 -0.686514 5 6 0 -0.544705 -1.213823 -0.769733 6 6 0 -0.544249 -0.059735 1.436127 7 1 0 -0.170298 -2.149735 -0.289772 8 1 0 -1.660528 -1.250478 -0.792690 9 1 0 -0.170723 -1.178638 -1.821096 10 1 0 -1.660073 -0.060827 1.479726 11 1 0 -0.170384 -0.988093 1.930933 12 1 0 -0.169314 0.823688 2.006621 13 15 0 -0.068751 -0.000006 -0.000068 14 6 0 1.751249 -0.000257 -0.000133 15 1 0 2.107809 -0.894147 0.467550 16 1 0 2.107885 0.041578 -1.008081 17 1 0 2.108053 0.851649 0.540095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4906764 4.0166256 4.0161843 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 291.4824746630 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.21D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.644994898 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.28174 -10.36271 -10.36271 -10.36270 -10.35260 Alpha occ. eigenvalues -- -6.77549 -4.93535 -4.93535 -4.93450 -1.08126 Alpha occ. eigenvalues -- -0.92763 -0.92760 -0.89286 -0.72490 -0.68305 Alpha occ. eigenvalues -- -0.66806 -0.66804 -0.62010 -0.62009 -0.57625 Alpha occ. eigenvalues -- -0.57563 -0.57563 -0.56337 -0.56333 -0.52258 Alpha virt. eigenvalues -- -0.12116 -0.11306 -0.08600 -0.08599 -0.06204 Alpha virt. eigenvalues -- -0.06203 -0.03778 -0.03777 -0.03301 0.02244 Alpha virt. eigenvalues -- 0.02291 0.03060 0.03061 0.04294 0.04298 Alpha virt. eigenvalues -- 0.12610 0.19833 0.21470 0.21470 0.28636 Alpha virt. eigenvalues -- 0.28638 0.33088 0.42482 0.42484 0.43560 Alpha virt. eigenvalues -- 0.49231 0.49235 0.49288 0.53080 0.53082 Alpha virt. eigenvalues -- 0.53940 0.62417 0.63091 0.63094 0.65727 Alpha virt. eigenvalues -- 0.65728 0.66453 0.66813 0.68869 0.70442 Alpha virt. eigenvalues -- 0.70444 0.75599 0.75601 0.77412 0.77414 Alpha virt. eigenvalues -- 0.78308 0.88881 1.09737 1.09744 1.14891 Alpha virt. eigenvalues -- 1.20536 1.22161 1.22171 1.26305 1.26305 Alpha virt. eigenvalues -- 1.26753 1.38649 1.38650 1.61921 1.61933 Alpha virt. eigenvalues -- 1.65747 1.81008 1.81368 1.81373 1.82082 Alpha virt. eigenvalues -- 1.85072 1.85077 1.85402 1.88447 1.88770 Alpha virt. eigenvalues -- 1.88775 1.90692 1.94923 1.94924 2.08054 Alpha virt. eigenvalues -- 2.14739 2.14739 2.15167 2.17210 2.17213 Alpha virt. eigenvalues -- 2.27346 2.27954 2.27956 2.31669 2.31672 Alpha virt. eigenvalues -- 2.45228 2.45234 2.45604 2.51246 2.58543 Alpha virt. eigenvalues -- 2.58544 2.60529 2.64604 2.64607 2.67478 Alpha virt. eigenvalues -- 2.72903 2.72905 2.88555 2.95562 2.95565 Alpha virt. eigenvalues -- 3.08016 3.16329 3.17003 3.17005 3.17518 Alpha virt. eigenvalues -- 3.24462 3.24465 3.30553 3.30554 3.41818 Alpha virt. eigenvalues -- 4.33255 4.35820 4.35826 4.37788 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.28174 -10.36271 -10.36271 -10.36270 -10.35260 1 1 C 1S 0.00002 -0.44584 0.86000 0.21724 0.00017 2 2S 0.00001 -0.02343 0.04510 0.01133 0.00009 3 2PX -0.00005 -0.00011 0.00024 0.00008 -0.00007 4 2PY 0.00013 0.00043 -0.00070 -0.00015 -0.00001 5 2PZ -0.00007 -0.00017 0.00040 0.00004 0.00000 6 3S 0.00089 0.00747 -0.01673 -0.00571 -0.00186 7 3PX 0.00007 -0.00006 -0.00099 -0.00096 -0.00018 8 3PY -0.00018 -0.00084 0.00249 0.00176 0.00122 9 3PZ 0.00009 -0.00008 -0.00167 -0.00050 -0.00064 10 4XX 0.00002 0.00417 -0.00811 -0.00210 0.00001 11 4YY -0.00018 0.00417 -0.00796 -0.00208 -0.00003 12 4ZZ -0.00002 0.00416 -0.00812 -0.00198 -0.00001 13 4XY 0.00010 0.00007 -0.00004 0.00001 0.00003 14 4XZ -0.00005 0.00000 0.00004 -0.00003 -0.00002 15 4YZ 0.00013 0.00011 -0.00005 -0.00001 0.00001 16 2 H 1S -0.00003 -0.00001 0.00003 0.00000 0.00001 17 2S -0.00024 -0.00013 0.00139 -0.00062 -0.00092 18 3PX 0.00001 -0.00003 0.00010 0.00005 -0.00006 19 3PY -0.00004 -0.00010 0.00011 0.00009 0.00007 20 3PZ 0.00002 -0.00005 0.00017 -0.00002 -0.00001 21 3 H 1S -0.00003 -0.00002 0.00003 0.00001 0.00001 22 2S -0.00024 -0.00140 0.00047 0.00041 -0.00092 23 3PX 0.00001 -0.00003 0.00010 0.00005 -0.00006 24 3PY -0.00004 0.00010 0.00001 -0.00003 0.00005 25 3PZ 0.00002 0.00008 -0.00021 -0.00004 -0.00006 26 4 H 1S -0.00004 -0.00003 0.00003 0.00000 0.00002 27 2S -0.00022 -0.00134 0.00083 -0.00092 0.00006 28 3PX 0.00001 0.00009 -0.00022 -0.00009 0.00001 29 3PY -0.00004 0.00010 -0.00001 0.00005 -0.00003 30 3PZ 0.00002 0.00001 0.00005 -0.00008 0.00002 31 5 C 1S 0.00002 0.88455 0.41291 0.18069 0.00017 32 2S 0.00001 0.04643 0.02163 0.00941 0.00009 33 2PX -0.00005 0.00024 0.00012 0.00007 -0.00007 34 2PY -0.00012 0.00074 0.00028 0.00012 0.00001 35 2PZ -0.00008 0.00045 0.00024 0.00003 0.00000 36 3S 0.00089 -0.01632 -0.00873 -0.00506 -0.00186 37 3PX 0.00007 -0.00059 -0.00081 -0.00095 -0.00018 38 3PY 0.00017 -0.00216 -0.00133 -0.00163 -0.00116 39 3PZ 0.00011 -0.00116 -0.00149 -0.00061 -0.00074 40 4XX 0.00002 -0.00832 -0.00392 -0.00176 0.00001 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0.00000 0.00014 134 3PZ 0.00000 0.00000 0.00000 0.00046 135 17 H 1S -0.00404 0.00000 0.00004 0.00007 0.21381 136 2S -0.00834 0.00000 0.00013 0.00011 0.09107 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00027 0.00000 0.00000 0.00001 0.00000 136 137 138 139 136 2S 0.09756 137 3PX 0.00000 0.00025 138 3PY 0.00000 0.00000 0.00037 139 3PZ 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: 1 1 1 C 1S 1.99205 2 2S 0.68303 3 2PX 0.73638 4 2PY 0.78592 5 2PZ 0.74817 6 3S 0.58215 7 3PX 0.34298 8 3PY 0.24128 9 3PZ 0.33448 10 4XX -0.00729 11 4YY -0.00307 12 4ZZ -0.00762 13 4XY 0.00377 14 4XZ 0.00402 15 4YZ 0.00632 16 2 H 1S 0.50495 17 2S 0.27934 18 3PX 0.00259 19 3PY 0.00722 20 3PZ 0.00323 21 3 H 1S 0.50496 22 2S 0.27934 23 3PX 0.00259 24 3PY 0.00278 25 3PZ 0.00768 26 4 H 1S 0.50487 27 2S 0.28133 28 3PX 0.00808 29 3PY 0.00281 30 3PZ 0.00222 31 5 C 1S 1.99205 32 2S 0.68303 33 2PX 0.73639 34 2PY 0.78115 35 2PZ 0.75295 36 3S 0.58213 37 3PX 0.34294 38 3PY 0.25307 39 3PZ 0.32273 40 4XX -0.00729 41 4YY -0.00395 42 4ZZ -0.00735 43 4XY 0.00381 44 4XZ 0.00399 45 4YZ 0.00692 46 6 C 1S 1.99205 47 2S 0.68303 48 2PX 0.73636 49 2PY 0.73406 50 2PZ 0.80004 51 3S 0.58215 52 3PX 0.34298 53 3PY 0.36927 54 3PZ 0.20649 55 4XX -0.00729 56 4YY -0.00791 57 4ZZ 0.00004 58 4XY 0.00411 59 4XZ 0.00368 60 4YZ 0.00349 61 7 H 1S 0.50495 62 2S 0.27933 63 3PX 0.00259 64 3PY 0.00751 65 3PZ 0.00295 66 8 H 1S 0.50486 67 2S 0.28133 68 3PX 0.00808 69 3PY 0.00274 70 3PZ 0.00230 71 9 H 1S 0.50495 72 2S 0.27935 73 3PX 0.00258 74 3PY 0.00261 75 3PZ 0.00785 76 10 H 1S 0.50486 77 2S 0.28135 78 3PX 0.00808 79 3PY 0.00200 80 3PZ 0.00303 81 11 H 1S 0.50496 82 2S 0.27936 83 3PX 0.00258 84 3PY 0.00585 85 3PZ 0.00461 86 12 H 1S 0.50495 87 2S 0.27935 88 3PX 0.00259 89 3PY 0.00540 90 3PZ 0.00506 91 13 P 1S 1.99853 92 2S 1.98892 93 2PX 1.98814 94 2PY 1.98922 95 2PZ 1.98922 96 3S 1.17454 97 3PX 0.81538 98 3PY 0.85327 99 3PZ 0.85326 100 4S 0.11726 101 4PX 0.18505 102 4PY 0.14463 103 4PZ 0.14460 104 5XX 0.02701 105 5YY 0.03094 106 5ZZ 0.03092 107 5XY 0.05855 108 5XZ 0.05854 109 5YZ 0.09632 110 14 C 1S 1.99208 111 2S 0.67907 112 2PX 0.68547 113 2PY 0.74243 114 2PZ 0.74243 115 3S 0.67127 116 3PX 0.28741 117 3PY 0.34948 118 3PZ 0.34950 119 4XX -0.00580 120 4YY -0.00868 121 4ZZ -0.00868 122 4XY 0.00218 123 4XZ 0.00218 124 4YZ 0.00598 125 15 H 1S 0.52738 126 2S 0.27912 127 3PX 0.00375 128 3PY 0.00618 129 3PZ 0.00348 130 16 H 1S 0.52738 131 2S 0.27912 132 3PX 0.00375 133 3PY 0.00247 134 3PZ 0.00719 135 17 H 1S 0.52738 136 2S 0.27912 137 3PX 0.00375 138 3PY 0.00584 139 3PZ 0.00382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150890 0.376693 0.376689 0.366250 -0.073779 -0.073817 2 H 0.376693 0.475449 -0.008778 -0.011494 0.005132 -0.005914 3 H 0.376689 -0.008778 0.475452 -0.011493 -0.005910 0.005134 4 H 0.366250 -0.011494 -0.011493 0.482498 -0.008442 -0.008445 5 C -0.073779 0.005132 -0.005910 -0.008442 5.150903 -0.073822 6 C -0.073817 -0.005914 0.005134 -0.008445 -0.073822 5.150944 7 H 0.005131 -0.000121 0.000133 0.000036 0.376692 -0.005918 8 H -0.008445 0.000036 -0.000444 0.001587 0.366245 -0.008447 9 H -0.005909 0.000133 0.001445 -0.000445 0.376686 0.005134 10 H -0.008446 -0.000445 0.000036 0.001588 -0.008445 0.366250 11 H 0.005134 0.000134 -0.000121 0.000036 -0.005915 0.376697 12 H -0.005916 0.001446 0.000133 -0.000444 0.005134 0.376691 13 P 0.399361 -0.029338 -0.029343 -0.015228 0.399363 0.399351 14 C -0.058739 -0.006336 -0.006336 0.003440 -0.058738 -0.058752 15 H 0.003030 0.000141 0.000141 -0.000070 -0.002781 -0.002779 16 H -0.002779 -0.000141 0.000742 -0.000031 -0.002776 0.003031 17 H -0.002781 0.000740 -0.000142 -0.000031 0.003030 -0.002781 7 8 9 10 11 12 1 C 0.005131 -0.008445 -0.005909 -0.008446 0.005134 -0.005916 2 H -0.000121 0.000036 0.000133 -0.000445 0.000134 0.001446 3 H 0.000133 -0.000444 0.001445 0.000036 -0.000121 0.000133 4 H 0.000036 0.001587 -0.000445 0.001588 0.000036 -0.000444 5 C 0.376692 0.366245 0.376686 -0.008445 -0.005915 0.005134 6 C -0.005918 -0.008447 0.005134 0.366250 0.376697 0.376691 7 H 0.475434 -0.011493 -0.008783 -0.000444 0.001446 0.000134 8 H -0.011493 0.482496 -0.011492 0.001587 -0.000445 0.000036 9 H -0.008783 -0.011492 0.475454 0.000036 0.000134 -0.000121 10 H -0.000444 0.001587 0.000036 0.482514 -0.011489 -0.011494 11 H 0.001446 -0.000445 0.000134 -0.011489 0.475468 -0.008778 12 H 0.000134 0.000036 -0.000121 -0.011494 -0.008778 0.475466 13 P -0.029333 -0.015227 -0.029345 -0.015233 -0.029351 -0.029340 14 C -0.006336 0.003440 -0.006331 0.003441 -0.006333 -0.006340 15 H 0.000741 -0.000031 -0.000141 -0.000031 0.000741 -0.000142 16 H -0.000141 -0.000031 0.000741 -0.000070 0.000141 0.000141 17 H 0.000141 -0.000070 0.000141 -0.000031 -0.000141 0.000742 13 14 15 16 17 1 C 0.399361 -0.058739 0.003030 -0.002779 -0.002781 2 H -0.029338 -0.006336 0.000141 -0.000141 0.000740 3 H -0.029343 -0.006336 0.000141 0.000742 -0.000142 4 H -0.015228 0.003440 -0.000070 -0.000031 -0.000031 5 C 0.399363 -0.058738 -0.002781 -0.002776 0.003030 6 C 0.399351 -0.058752 -0.002779 0.003031 -0.002781 7 H -0.029333 -0.006336 0.000741 -0.000141 0.000141 8 H -0.015227 0.003440 -0.000031 -0.000031 -0.000070 9 H -0.029345 -0.006331 -0.000141 0.000741 0.000141 10 H -0.015233 0.003441 -0.000031 -0.000070 -0.000031 11 H -0.029351 -0.006333 0.000741 0.000141 -0.000141 12 H -0.029340 -0.006340 -0.000142 0.000141 0.000742 13 P 13.213444 0.410987 -0.018815 -0.018832 -0.018814 14 C 0.410987 5.146266 0.377658 0.377663 0.377660 15 H -0.018815 0.377658 0.494361 -0.016059 -0.016061 16 H -0.018832 0.377663 -0.016059 0.494365 -0.016060 17 H -0.018814 0.377660 -0.016061 -0.016060 0.494360 Mulliken charges: 1 1 C -0.442569 2 H 0.202664 3 H 0.202661 4 H 0.200689 5 C -0.442574 6 C -0.442556 7 H 0.202680 8 H 0.200698 9 H 0.202663 10 H 0.200677 11 H 0.202643 12 H 0.202651 13 P 0.455693 14 C -0.486314 15 H 0.180098 16 H 0.180098 17 H 0.180099 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163446 5 C 0.163467 6 C 0.163415 13 P 0.455693 14 C 0.053980 Electronic spatial extent (au): = 501.5555 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6913 Y= 0.0000 Z= -0.0004 Tot= 0.6913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7866 YY= -31.6988 ZZ= -31.7014 XY= 0.0001 XZ= 0.0005 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0577 YY= 0.0301 ZZ= 0.0275 XY= 0.0001 XZ= 0.0005 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5678 YYY= -0.1125 ZZZ= -0.8782 XYY= -0.3084 XXY= 0.0012 XXZ= -0.0002 XZZ= -0.3070 YZZ= 0.1101 YYZ= 0.8746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.1262 YYYY= -185.7466 ZZZZ= -185.7206 XXXY= -0.0036 XXXZ= -0.0003 YYYX= -0.4404 YYYZ= -0.0004 ZZZX= -3.5139 ZZZY= 0.0026 XXYY= -71.2762 XXZZ= -71.2721 YYZZ= -61.9098 XXYZ= 0.0021 YYXZ= 3.5180 ZZXY= 0.4434 N-N= 2.914824746630D+02 E-N=-1.752496324333D+03 KE= 4.998801313913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.281737 106.038991 2 O -10.362714 15.872550 3 O -10.362710 15.872482 4 O -10.362699 15.872416 5 O -10.352604 15.879917 6 O -6.775490 15.646719 7 O -4.935353 14.668617 8 O -4.935353 14.668624 9 O -4.934499 14.681884 10 O -1.081258 1.779879 11 O -0.927628 1.580315 12 O -0.927601 1.580312 13 O -0.892861 1.375082 14 O -0.724904 1.528826 15 O -0.683045 1.061006 16 O -0.668057 1.114282 17 O -0.668043 1.114300 18 O -0.620103 0.982669 19 O -0.620090 0.982663 20 O -0.576250 1.089536 21 O -0.575631 1.070725 22 O -0.575625 1.070750 23 O -0.563365 1.498306 24 O -0.563331 1.498348 25 O -0.522576 1.410865 26 V -0.121158 1.024192 27 V -0.113064 1.213560 28 V -0.086001 1.032897 29 V -0.085990 1.032972 30 V -0.062040 1.031490 31 V -0.062026 1.031532 32 V -0.037775 1.020569 33 V -0.037771 1.020785 34 V -0.033009 1.107439 35 V 0.022441 1.104195 36 V 0.022911 1.365828 37 V 0.030601 1.029922 38 V 0.030612 1.029917 39 V 0.042940 1.220761 40 V 0.042977 1.220843 41 V 0.126101 2.210556 42 V 0.198335 1.629554 43 V 0.214702 1.753085 44 V 0.214704 1.753070 45 V 0.286358 1.723972 46 V 0.286377 1.724022 47 V 0.330883 1.974780 48 V 0.424818 1.757667 49 V 0.424840 1.757631 50 V 0.435600 1.684846 51 V 0.492311 2.078259 52 V 0.492355 2.078123 53 V 0.492883 2.125321 54 V 0.530798 1.811359 55 V 0.530818 1.811431 56 V 0.539400 2.385083 57 V 0.624169 2.307747 58 V 0.630911 2.093019 59 V 0.630943 2.093435 60 V 0.657271 2.141155 61 V 0.657279 2.141593 62 V 0.664528 1.897541 63 V 0.668126 2.413403 64 V 0.688688 2.486792 65 V 0.704423 2.432649 66 V 0.704435 2.432630 67 V 0.755987 2.499329 68 V 0.756008 2.499279 69 V 0.774124 2.581980 70 V 0.774137 2.582037 71 V 0.783079 2.738465 72 V 0.888813 3.248043 73 V 1.097371 3.510569 74 V 1.097436 3.510641 75 V 1.148914 2.326321 76 V 1.205356 2.306516 77 V 1.221614 2.677480 78 V 1.221710 2.677461 79 V 1.263050 2.544618 80 V 1.263055 2.544584 81 V 1.267526 2.570001 82 V 1.386492 2.675633 83 V 1.386498 2.675637 84 V 1.619215 2.934862 85 V 1.619331 2.935005 86 V 1.657471 3.012731 87 V 1.810080 3.221955 88 V 1.813685 2.958135 89 V 1.813726 2.958047 90 V 1.820821 2.900869 91 V 1.850720 3.079757 92 V 1.850772 3.079705 93 V 1.854018 2.979103 94 V 1.884475 3.047411 95 V 1.887704 3.137447 96 V 1.887751 3.137510 97 V 1.906916 3.573158 98 V 1.949235 3.253037 99 V 1.949240 3.253056 100 V 2.080538 3.866897 101 V 2.147387 4.097537 102 V 2.147391 4.097570 103 V 2.151666 3.272327 104 V 2.172103 3.274921 105 V 2.172128 3.275037 106 V 2.273464 3.406462 107 V 2.279543 3.554601 108 V 2.279556 3.554661 109 V 2.316693 3.536650 110 V 2.316721 3.536596 111 V 2.452279 3.629697 112 V 2.452344 3.629800 113 V 2.456041 3.754992 114 V 2.512465 3.587339 115 V 2.585425 3.789352 116 V 2.585437 3.789398 117 V 2.605288 3.731530 118 V 2.646043 3.857122 119 V 2.646070 3.857114 120 V 2.674777 3.911949 121 V 2.729031 3.894598 122 V 2.729051 3.894643 123 V 2.885553 5.097104 124 V 2.955623 4.856314 125 V 2.955654 4.856334 126 V 3.080160 5.102937 127 V 3.163286 4.921818 128 V 3.170032 4.963565 129 V 3.170047 4.963576 130 V 3.175182 4.992615 131 V 3.244622 5.037324 132 V 3.244646 5.037380 133 V 3.305528 5.183294 134 V 3.305537 5.183272 135 V 3.418180 10.511893 136 V 4.332552 10.074581 137 V 4.358203 10.249209 138 V 4.358263 10.249275 139 V 4.377879 10.146655 Total kinetic energy from orbitals= 4.998801313913D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PMe4 Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -10.21580 2 C 1 S Val( 2S) 1.18568 -0.55782 3 C 1 S Ryd( 3S) 0.00051 1.33021 4 C 1 S Ryd( 4S) 0.00004 3.96300 5 C 1 px Val( 2p) 1.33504 -0.34229 6 C 1 px Ryd( 3p) 0.00205 0.53786 7 C 1 py Val( 2p) 1.34080 -0.38113 8 C 1 py Ryd( 3p) 0.00317 0.47915 9 C 1 pz Val( 2p) 1.34074 -0.34839 10 C 1 pz Ryd( 3p) 0.00271 0.53216 11 C 1 dxy Ryd( 3d) 0.00040 1.98716 12 C 1 dxz Ryd( 3d) 0.00054 1.99134 13 C 1 dyz Ryd( 3d) 0.00055 2.15737 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.26582 15 C 1 dz2 Ryd( 3d) 0.00047 2.18533 16 H 2 S Val( 1S) 0.67465 -0.10902 17 H 2 S Ryd( 2S) 0.00080 0.53360 18 H 2 px Ryd( 2p) 0.00008 2.21225 19 H 2 py Ryd( 2p) 0.00038 2.57716 20 H 2 pz Ryd( 2p) 0.00011 2.29789 21 H 3 S Val( 1S) 0.67466 -0.10901 22 H 3 S Ryd( 2S) 0.00080 0.53358 23 H 3 px Ryd( 2p) 0.00008 2.21234 24 H 3 py Ryd( 2p) 0.00016 2.15276 25 H 3 pz Ryd( 2p) 0.00033 2.72225 26 H 4 S Val( 1S) 0.67923 -0.11478 27 H 4 S Ryd( 2S) 0.00120 0.53385 28 H 4 px Ryd( 2p) 0.00034 2.78914 29 H 4 py Ryd( 2p) 0.00017 2.15090 30 H 4 pz Ryd( 2p) 0.00008 2.14368 31 C 5 S Cor( 1S) 1.99912 -10.21580 32 C 5 S Val( 2S) 1.18568 -0.55784 33 C 5 S Ryd( 3S) 0.00051 1.33010 34 C 5 S Ryd( 4S) 0.00004 3.96312 35 C 5 px Val( 2p) 1.33504 -0.34231 36 C 5 px Ryd( 3p) 0.00205 0.53781 37 C 5 py Val( 2p) 1.34081 -0.37700 38 C 5 py Ryd( 3p) 0.00311 0.48586 39 C 5 pz Val( 2p) 1.34077 -0.35253 40 C 5 pz Ryd( 3p) 0.00277 0.52549 41 C 5 dxy Ryd( 3d) 0.00042 1.98784 42 C 5 dxz Ryd( 3d) 0.00053 1.99056 43 C 5 dyz Ryd( 3d) 0.00062 2.15755 44 C 5 dx2y2 Ryd( 3d) 0.00054 2.26425 45 C 5 dz2 Ryd( 3d) 0.00041 2.18679 46 C 6 S Cor( 1S) 1.99912 -10.21579 47 C 6 S Val( 2S) 1.18569 -0.55782 48 C 6 S Ryd( 3S) 0.00051 1.33031 49 C 6 S Ryd( 4S) 0.00004 3.96298 50 C 6 px Val( 2p) 1.33503 -0.34229 51 C 6 px Ryd( 3p) 0.00205 0.53787 52 C 6 py Val( 2p) 1.34071 -0.33616 53 C 6 py Ryd( 3p) 0.00255 0.55196 54 C 6 pz Val( 2p) 1.34083 -0.39335 55 C 6 pz Ryd( 3p) 0.00334 0.45940 56 C 6 dxy Ryd( 3d) 0.00060 1.99278 57 C 6 dxz Ryd( 3d) 0.00035 1.98572 58 C 6 dyz Ryd( 3d) 0.00022 2.15546 59 C 6 dx2y2 Ryd( 3d) 0.00072 2.25091 60 C 6 dz2 Ryd( 3d) 0.00064 2.20216 61 H 7 S Val( 1S) 0.67463 -0.10902 62 H 7 S Ryd( 2S) 0.00080 0.53359 63 H 7 px Ryd( 2p) 0.00008 2.21227 64 H 7 py Ryd( 2p) 0.00038 2.61712 65 H 7 pz Ryd( 2p) 0.00011 2.25791 66 H 8 S Val( 1S) 0.67921 -0.11480 67 H 8 S Ryd( 2S) 0.00120 0.53387 68 H 8 px Ryd( 2p) 0.00034 2.78914 69 H 8 py Ryd( 2p) 0.00016 2.14999 70 H 8 pz Ryd( 2p) 0.00009 2.14453 71 H 9 S Val( 1S) 0.67464 -0.10901 72 H 9 S Ryd( 2S) 0.00080 0.53357 73 H 9 px Ryd( 2p) 0.00008 2.21213 74 H 9 py Ryd( 2p) 0.00014 2.14954 75 H 9 pz Ryd( 2p) 0.00035 2.72564 76 H 10 S Val( 1S) 0.67924 -0.11481 77 H 10 S Ryd( 2S) 0.00120 0.53387 78 H 10 px Ryd( 2p) 0.00034 2.78909 79 H 10 py Ryd( 2p) 0.00005 2.14091 80 H 10 pz Ryd( 2p) 0.00020 2.15365 81 H 11 S Val( 1S) 0.67467 -0.10901 82 H 11 S Ryd( 2S) 0.00080 0.53360 83 H 11 px Ryd( 2p) 0.00008 2.21209 84 H 11 py Ryd( 2p) 0.00021 2.58600 85 H 11 pz Ryd( 2p) 0.00028 2.28923 86 H 12 S Val( 1S) 0.67466 -0.10902 87 H 12 S Ryd( 2S) 0.00080 0.53361 88 H 12 px Ryd( 2p) 0.00008 2.21250 89 H 12 py Ryd( 2p) 0.00019 2.54248 90 H 12 pz Ryd( 2p) 0.00030 2.33238 91 P 13 S Cor( 1S) 2.00000 -76.17976 92 P 13 S Cor( 2S) 1.99725 -7.54366 93 P 13 S Val( 3S) 0.79396 -0.38940 94 P 13 S Ryd( 4S) 0.00266 0.66520 95 P 13 S Ryd( 5S) 0.00011 2.94635 96 P 13 px Cor( 2p) 1.99959 -4.91759 97 P 13 px Val( 3p) 0.76913 -0.20092 98 P 13 px Ryd( 4p) 0.00075 0.23513 99 P 13 py Cor( 2p) 1.99964 -4.91336 100 P 13 py Val( 3p) 0.71398 -0.15451 101 P 13 py Ryd( 4p) 0.00108 0.25856 102 P 13 pz Cor( 2p) 1.99964 -4.91337 103 P 13 pz Val( 3p) 0.71397 -0.15456 104 P 13 pz Ryd( 4p) 0.00109 0.25851 105 P 13 dxy Ryd( 3d) 0.01088 0.71637 106 P 13 dxz Ryd( 3d) 0.01088 0.71628 107 P 13 dyz Ryd( 3d) 0.01596 0.84521 108 P 13 dx2y2 Ryd( 3d) 0.01712 0.79210 109 P 13 dz2 Ryd( 3d) 0.01635 0.82764 110 C 14 S Cor( 1S) 1.99943 -10.22759 111 C 14 S Val( 2S) 1.19178 -0.49241 112 C 14 S Ryd( 3S) 0.00197 1.13609 113 C 14 S Ryd( 4S) 0.00001 4.09063 114 C 14 px Val( 2p) 1.22636 -0.31964 115 C 14 px Ryd( 3p) 0.00351 0.48690 116 C 14 py Val( 2p) 1.30948 -0.28208 117 C 14 py Ryd( 3p) 0.00142 0.53441 118 C 14 pz Val( 2p) 1.30948 -0.28208 119 C 14 pz Ryd( 3p) 0.00142 0.53441 120 C 14 dxy Ryd( 3d) 0.00016 1.95471 121 C 14 dxz Ryd( 3d) 0.00016 1.95468 122 C 14 dyz Ryd( 3d) 0.00060 2.24209 123 C 14 dx2y2 Ryd( 3d) 0.00057 2.19527 124 C 14 dz2 Ryd( 3d) 0.00059 2.22653 125 H 15 S Val( 1S) 0.71651 -0.05748 126 H 15 S Ryd( 2S) 0.00049 0.50406 127 H 15 px Ryd( 2p) 0.00019 2.25317 128 H 15 py Ryd( 2p) 0.00024 2.68373 129 H 15 pz Ryd( 2p) 0.00011 2.32090 130 H 16 S Val( 1S) 0.71651 -0.05748 131 H 16 S Ryd( 2S) 0.00049 0.50405 132 H 16 px Ryd( 2p) 0.00019 2.25319 133 H 16 py Ryd( 2p) 0.00007 2.18524 134 H 16 pz Ryd( 2p) 0.00029 2.81937 135 H 17 S Val( 1S) 0.71651 -0.05748 136 H 17 S Ryd( 2S) 0.00049 0.50406 137 H 17 px Ryd( 2p) 0.00019 2.25329 138 H 17 py Ryd( 2p) 0.00023 2.63790 139 H 17 pz Ryd( 2p) 0.00013 2.36662 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.21239 1.99912 5.20227 0.01100 7.21239 H 2 0.32398 0.00000 0.67465 0.00137 0.67602 H 3 0.32397 0.00000 0.67466 0.00137 0.67603 H 4 0.31899 0.00000 0.67923 0.00179 0.68101 C 5 -1.21243 1.99912 5.20231 0.01100 7.21243 C 6 -1.21239 1.99912 5.20226 0.01100 7.21239 H 7 0.32399 0.00000 0.67463 0.00137 0.67601 H 8 0.31900 0.00000 0.67921 0.00179 0.68100 H 9 0.32398 0.00000 0.67464 0.00137 0.67602 H 10 0.31898 0.00000 0.67924 0.00179 0.68102 H 11 0.32396 0.00000 0.67467 0.00137 0.67604 H 12 0.32396 0.00000 0.67466 0.00137 0.67604 P 13 1.93596 9.99611 2.99105 0.07687 13.06404 C 14 -1.04692 1.99943 5.03710 0.01040 7.04692 H 15 0.28245 0.00000 0.71651 0.00104 0.71755 H 16 0.28245 0.00000 0.71651 0.00104 0.71755 H 17 0.28245 0.00000 0.71651 0.00104 0.71755 ======================================================================= * Total * 1.00000 17.99292 31.87010 0.13698 50.00000 Natural Population -------------------------------------------------------- Core 17.99292 ( 99.9606% of 18) Valence 31.87010 ( 99.5941% of 32) Natural Minimal Basis 49.86302 ( 99.7260% of 50) Natural Rydberg Basis 0.13698 ( 0.2740% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.19)2p( 4.02)3p( 0.01) H 2 1S( 0.67) H 3 1S( 0.67) H 4 1S( 0.68) C 5 [core]2S( 1.19)2p( 4.02)3p( 0.01) C 6 [core]2S( 1.19)2p( 4.02)3p( 0.01) H 7 1S( 0.67) H 8 1S( 0.68) H 9 1S( 0.67) H 10 1S( 0.68) H 11 1S( 0.67) H 12 1S( 0.67) P 13 [core]3S( 0.79)3p( 2.20)3d( 0.07) C 14 [core]2S( 1.19)2p( 3.85)3p( 0.01) H 15 1S( 0.72) H 16 1S( 0.72) H 17 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.55213 0.44787 9 16 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 -------------------------------------------------------- Core 17.99296 ( 99.961% of 18) Valence Lewis 31.55917 ( 98.622% of 32) ================== ============================ Total Lewis 49.55213 ( 99.104% of 50) ----------------------------------------------------- Valence non-Lewis 0.35334 ( 0.707% of 50) Rydberg non-Lewis 0.09453 ( 0.189% of 50) ================== ============================ Total non-Lewis 0.44787 ( 0.896% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96748) BD ( 1) C 1 - H 2 ( 66.07%) 0.8128* C 1 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) -0.0002 0.4573 -0.0013 -0.0013 0.2759 -0.0151 0.7373 0.0124 0.4121 -0.0230 0.0082 0.0123 0.0126 -0.0028 0.0042 ( 33.93%) 0.5825* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0053 -0.0206 -0.0073 2. (1.96748) BD ( 1) C 1 - H 3 ( 66.07%) 0.8128* C 1 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) 0.0002 -0.4573 0.0013 0.0013 -0.2760 0.0151 -0.0824 -0.0259 0.8406 -0.0030 0.0055 0.0138 -0.0065 -0.0016 -0.0118 ( 33.93%) 0.5825* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0053 0.0058 -0.0210 3. (1.96521) BD ( 1) C 1 - H 4 ( 65.90%) 0.8118* C 1 s( 21.35%)p 3.68( 78.61%)d 0.00( 0.04%) 0.0002 -0.4621 0.0001 0.0013 0.8833 -0.0064 -0.0613 -0.0270 0.0321 0.0141 -0.0087 0.0046 0.0028 -0.0143 0.0105 ( 34.10%) 0.5839* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0217 0.0058 -0.0030 4. (1.97912) BD ( 1) C 1 - P 13 ( 64.80%) 0.8050* C 1 s( 36.75%)p 1.72( 63.22%)d 0.00( 0.04%) 0.0002 0.6062 -0.0009 0.0026 0.2577 0.0062 -0.6665 -0.0092 0.3485 0.0048 -0.0092 0.0048 -0.0125 -0.0100 -0.0042 ( 35.20%) 0.5933* P 13 s( 26.89%)p 2.67( 71.81%)d 0.05( 1.29%) 0.0000 -0.0001 0.5185 -0.0094 0.0025 0.0001 -0.2509 -0.0008 0.0001 0.7172 0.0068 -0.0001 -0.3751 -0.0036 -0.0575 0.0301 -0.0702 -0.0568 -0.0235 5. (1.96748) BD ( 1) C 5 - H 7 ( 66.07%) 0.8128* C 5 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) 0.0002 -0.4573 0.0013 0.0013 -0.2759 0.0151 0.7691 0.0104 -0.3491 0.0240 0.0092 -0.0116 0.0128 0.0038 -0.0024 ( 33.93%) 0.5825* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0053 -0.0211 0.0055 6. (1.96520) BD ( 1) C 5 - H 8 ( 65.90%) 0.8118* C 5 s( 21.35%)p 3.68( 78.61%)d 0.00( 0.04%) 0.0002 -0.4621 0.0001 0.0013 0.8834 -0.0064 0.0583 0.0257 0.0367 0.0163 0.0083 0.0053 -0.0031 -0.0146 0.0101 ( 34.10%) 0.5839* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0217 -0.0055 -0.0035 7. (1.96749) BD ( 1) C 5 - H 9 ( 66.07%) 0.8128* C 5 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) 0.0002 -0.4573 0.0013 0.0013 -0.2756 0.0151 0.0121 0.0261 0.8447 -0.0008 -0.0066 0.0132 0.0083 -0.0010 -0.0107 ( 33.93%) 0.5825* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0052 -0.0040 -0.0215 8. (1.97912) BD ( 1) C 5 - P 13 ( 64.81%) 0.8050* C 5 s( 36.75%)p 1.72( 63.21%)d 0.00( 0.04%) 0.0002 0.6062 -0.0009 0.0026 0.2580 0.0062 0.6351 0.0087 0.4026 0.0055 0.0088 0.0056 0.0137 -0.0089 -0.0023 ( 35.19%) 0.5933* P 13 s( 26.89%)p 2.67( 71.81%)d 0.05( 1.29%) 0.0000 -0.0001 0.5185 -0.0094 0.0025 0.0001 -0.2512 -0.0008 -0.0001 -0.6834 -0.0065 -0.0001 -0.4335 -0.0041 0.0548 0.0348 0.0773 -0.0506 -0.0129 9. (1.96521) BD ( 1) C 6 - H 10 ( 65.90%) 0.8118* C 6 s( 21.35%)p 3.68( 78.61%)d 0.00( 0.04%) 0.0002 -0.4621 0.0001 0.0013 0.8834 -0.0064 0.0023 0.0013 -0.0691 -0.0305 0.0004 -0.0098 0.0003 -0.0170 0.0059 ( 34.10%) 0.5839* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0217 -0.0003 0.0065 10. (1.96749) BD ( 1) C 6 - H 11 ( 66.07%) 0.8128* C 6 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) 0.0002 -0.4573 0.0013 0.0013 -0.2755 0.0151 0.7256 -0.0138 -0.4326 -0.0222 0.0148 -0.0009 0.0043 0.0099 0.0082 ( 33.93%) 0.5825* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0052 -0.0166 0.0142 11. (1.96749) BD ( 1) C 6 - H 12 ( 66.07%) 0.8128* C 6 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) -0.0002 0.4573 -0.0013 -0.0013 0.2764 -0.0151 0.6867 -0.0155 0.4916 0.0210 0.0147 0.0022 0.0062 -0.0095 -0.0074 ( 33.93%) 0.5825* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0053 -0.0153 -0.0155 12. (1.97911) BD ( 1) C 6 - P 13 ( 64.81%) 0.8050* C 6 s( 36.75%)p 1.72( 63.21%)d 0.00( 0.04%) 0.0002 0.6062 -0.0009 0.0026 0.2577 0.0062 0.0312 0.0004 -0.7514 -0.0103 0.0004 -0.0104 -0.0013 0.0019 0.0164 ( 35.19%) 0.5932* P 13 s( 26.89%)p 2.67( 71.82%)d 0.05( 1.29%) 0.0000 -0.0001 0.5185 -0.0094 0.0025 0.0001 -0.2509 -0.0008 0.0000 -0.0336 -0.0003 0.0001 0.8087 0.0076 0.0027 -0.0648 -0.0071 0.0102 0.0925 13. (1.96017) BD ( 1) P 13 - C 14 ( 39.29%) 0.6268* P 13 s( 19.40%)p 4.11( 79.68%)d 0.05( 0.92%) 0.0000 0.0007 -0.4395 -0.0287 0.0073 0.0001 -0.8924 0.0181 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0479 ( 60.71%) 0.7792* C 14 s( 24.98%)p 3.00( 75.00%)d 0.00( 0.02%) -0.0004 -0.4994 -0.0193 0.0011 0.8657 -0.0224 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0078 14. (1.98704) BD ( 1) C 14 - H 15 ( 64.04%) 0.8002* C 14 s( 24.96%)p 3.01( 75.00%)d 0.00( 0.04%) 0.0000 0.4995 -0.0082 0.0003 0.2883 0.0232 -0.7233 -0.0002 0.3784 0.0001 -0.0068 0.0036 -0.0142 -0.0119 -0.0045 ( 35.96%) 0.5997* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0110 0.0170 -0.0089 15. (1.98704) BD ( 1) C 14 - H 16 ( 64.04%) 0.8002* C 14 s( 24.96%)p 3.01( 75.00%)d 0.00( 0.04%) 0.0000 -0.4995 0.0082 -0.0003 -0.2884 -0.0232 -0.0339 0.0000 0.8156 0.0002 -0.0003 0.0077 0.0014 -0.0016 -0.0190 ( 35.96%) 0.5997* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0110 0.0008 -0.0192 16. (1.98704) BD ( 1) C 14 - H 17 ( 64.04%) 0.8002* C 14 s( 24.96%)p 3.01( 75.00%)d 0.00( 0.04%) 0.0000 0.4995 -0.0082 0.0003 0.2885 0.0232 0.6893 0.0001 0.4371 0.0001 0.0065 0.0041 0.0156 -0.0107 -0.0023 ( 35.96%) 0.5997* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0110 -0.0162 -0.0103 17. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99913) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99913) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) P 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99727) CR ( 2) P 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 22. (1.99959) CR ( 3) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99964) CR ( 4) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99964) CR ( 5) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99943) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00222) RY*( 1) C 1 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0105 -0.4472 -0.0200 -0.8556 0.0135 0.0259 0.1472 -0.1058 -0.1835 27. (0.00194) RY*( 2) C 1 s( 3.76%)p23.16( 87.02%)d 2.45( 9.22%) 0.0000 -0.0075 0.1927 -0.0194 0.0222 0.7968 -0.0002 0.4296 0.0001 -0.2244 -0.1223 0.0639 0.0442 0.2449 -0.1059 28. (0.00071) RY*( 3) C 1 s( 22.24%)p 3.43( 76.18%)d 0.07( 1.58%) 0.0000 -0.0223 0.4533 -0.1281 0.0065 -0.5115 -0.0290 0.6261 0.0152 -0.3271 0.0925 -0.0484 0.0404 -0.0289 0.0492 29. (0.00041) RY*( 4) C 1 s( 72.82%)p 0.32( 23.23%)d 0.05( 3.94%) 0.0000 0.0154 0.8445 0.1219 -0.0057 0.1191 0.0118 -0.4136 -0.0062 0.2165 0.1515 -0.0792 0.0766 -0.0070 0.0655 30. (0.00002) RY*( 5) C 1 s( 4.41%)p 0.12( 0.54%)d21.57( 95.05%) 31. (0.00002) RY*( 6) C 1 s( 1.09%)p 0.47( 0.51%)d90.26( 98.40%) 32. (0.00001) RY*( 7) C 1 s( 4.91%)p 0.54( 2.67%)d18.82( 92.42%) 33. (0.00000) RY*( 8) C 1 s( 90.44%)p 0.03( 2.83%)d 0.07( 6.73%) 34. (0.00000) RY*( 9) C 1 s( 0.11%)p86.71( 9.32%)d99.99( 90.57%) 35. (0.00001) RY*(10) C 1 s( 0.31%)p14.66( 4.51%)d99.99( 95.18%) 36. (0.00084) RY*( 1) H 2 s( 95.95%)p 0.04( 4.05%) -0.0031 0.9795 0.0987 -0.1156 0.1319 37. (0.00014) RY*( 2) H 2 s( 3.85%)p25.00( 96.15%) 0.0089 0.1959 -0.3840 0.7351 -0.5232 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.25%)p99.99( 99.75%) 40. (0.00084) RY*( 1) H 3 s( 95.94%)p 0.04( 4.06%) -0.0031 0.9795 0.0988 -0.1744 0.0198 41. (0.00014) RY*( 2) H 3 s( 3.85%)p24.96( 96.15%) 0.0089 0.1961 -0.3839 0.8491 -0.3051 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 44. (0.00123) RY*( 1) H 4 s( 97.88%)p 0.02( 2.12%) -0.0044 0.9893 -0.0071 -0.1289 0.0674 45. (0.00016) RY*( 2) H 4 s( 2.04%)p48.09( 97.96%) 0.0094 0.1424 -0.1625 0.8652 -0.4524 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 48. (0.00223) RY*( 1) C 5 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0005 0.0121 0.5166 -0.0191 -0.8156 -0.0155 0.0246 -0.1101 -0.1165 -0.2022 49. (0.00194) RY*( 2) C 5 s( 3.76%)p23.16( 87.02%)d 2.45( 9.22%) 0.0000 -0.0075 0.1927 -0.0193 0.0222 0.7966 0.0002 -0.4100 0.0001 -0.2590 0.1164 0.0738 -0.0487 0.2412 -0.1125 50. (0.00071) RY*( 3) C 5 s( 22.21%)p 3.43( 76.21%)d 0.07( 1.58%) 0.0000 -0.0223 0.4530 -0.1282 0.0065 -0.5118 0.0276 -0.5968 0.0175 -0.3781 -0.0881 -0.0559 -0.0444 -0.0325 0.0431 51. (0.00041) RY*( 4) C 5 s( 72.85%)p 0.32( 23.20%)d 0.05( 3.94%) 0.0000 0.0154 0.8447 0.1219 -0.0057 0.1191 -0.0112 0.3939 -0.0071 0.2499 -0.1444 -0.0915 -0.0843 -0.0138 0.0539 52. (0.00002) RY*( 5) C 5 s( 3.89%)p 0.09( 0.36%)d24.61( 95.75%) 53. (0.00002) RY*( 6) C 5 s( 1.46%)p 0.31( 0.46%)d67.34( 98.09%) 54. (0.00002) RY*( 7) C 5 s( 4.40%)p 0.43( 1.87%)d21.32( 93.73%) 55. (0.00000) RY*( 8) C 5 s( 91.04%)p 0.03( 2.82%)d 0.07( 6.14%) 56. (0.00000) RY*( 9) C 5 s( 0.12%)p74.98( 9.25%)d99.99( 90.63%) 57. (0.00001) RY*(10) C 5 s( 0.36%)p15.82( 5.63%)d99.99( 94.01%) 58. (0.00223) RY*( 1) C 6 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0007 0.0226 0.9646 0.0009 0.0405 -0.0292 -0.0014 -0.2571 -0.0107 -0.0187 59. (0.00194) RY*( 2) C 6 s( 3.76%)p23.14( 87.02%)d 2.45( 9.22%) 0.0000 -0.0075 0.1928 -0.0194 0.0222 0.7967 0.0000 -0.0210 -0.0003 0.4842 0.0056 -0.1379 0.0047 0.2028 -0.1790 60. (0.00071) RY*( 3) C 6 s( 22.25%)p 3.42( 76.17%)d 0.07( 1.58%) 0.0000 -0.0223 0.4534 -0.1281 0.0065 -0.5116 0.0014 -0.0293 -0.0327 0.7057 -0.0043 0.1044 0.0041 -0.0676 -0.0176 61. (0.00041) RY*( 4) C 6 s( 72.81%)p 0.32( 23.25%)d 0.05( 3.94%) 0.0000 0.0154 0.8444 0.1218 -0.0057 0.1192 -0.0006 0.0194 0.0133 -0.4666 -0.0071 0.1707 0.0077 -0.0800 -0.0611 62. (0.00002) RY*( 5) C 6 s( 0.01%)p24.73( 0.25%)d99.99( 99.73%) 63. (0.00001) RY*( 6) C 6 s( 8.03%)p 0.37( 3.01%)d11.07( 88.96%) 64. (0.00001) RY*( 7) C 6 s( 2.98%)p 1.61( 4.79%)d30.90( 92.22%) 65. (0.00000) RY*( 8) C 6 s( 0.05%)p99.99( 6.55%)d99.99( 93.40%) 66. (0.00000) RY*( 9) C 6 s( 89.25%)p 0.04( 3.14%)d 0.09( 7.62%) 67. (0.00001) RY*(10) C 6 s( 0.94%)p 2.82( 2.64%)d99.99( 96.42%) 68. (0.00084) RY*( 1) H 7 s( 95.95%)p 0.04( 4.05%) -0.0031 0.9795 0.0989 0.1042 0.1409 69. (0.00014) RY*( 2) H 7 s( 3.85%)p25.01( 96.15%) 0.0089 0.1959 -0.3842 -0.6889 -0.5826 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00001) RY*( 4) H 7 s( 0.25%)p99.99( 99.75%) 72. (0.00123) RY*( 1) H 8 s( 97.88%)p 0.02( 2.12%) -0.0044 0.9893 -0.0070 0.1228 0.0779 73. (0.00016) RY*( 2) H 8 s( 2.04%)p48.10( 97.96%) 0.0094 0.1424 -0.1630 -0.8245 -0.5228 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 76. (0.00084) RY*( 1) H 9 s( 95.95%)p 0.04( 4.05%) -0.0031 0.9795 0.0988 0.1720 0.0341 77. (0.00014) RY*( 2) H 9 s( 3.85%)p24.98( 96.15%) 0.0089 0.1960 -0.3843 -0.8207 -0.3746 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 9 s( 0.25%)p99.99( 99.75%) 80. (0.00123) RY*( 1) H 10 s( 97.88%)p 0.02( 2.12%) -0.0044 0.9893 -0.0070 0.0061 -0.1453 81. (0.00016) RY*( 2) H 10 s( 2.04%)p48.08( 97.96%) 0.0094 0.1424 -0.1627 -0.0404 0.9755 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 84. (0.00084) RY*( 1) H 11 s( 95.95%)p 0.04( 4.05%) -0.0031 0.9795 0.0987 -0.0565 -0.1661 85. (0.00014) RY*( 2) H 11 s( 3.85%)p24.99( 96.15%) 0.0089 0.1960 -0.3839 0.0858 0.8982 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.25%)p99.99( 99.75%) 88. (0.00084) RY*( 1) H 12 s( 95.95%)p 0.04( 4.05%) -0.0031 0.9795 0.0989 0.0700 -0.1608 89. (0.00014) RY*( 2) H 12 s( 3.85%)p24.98( 96.15%) 0.0089 0.1960 -0.3840 -0.1600 0.8879 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 92. (0.01493) RY*( 1) P 13 s( 3.60%)p 0.74( 2.68%)d26.00( 93.71%) 0.0000 0.0000 0.0152 0.1889 -0.0115 0.0000 -0.1199 -0.1115 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0003 -0.0003 -0.0002 0.8386 -0.4836 93. (0.01315) RY*( 2) P 13 s( 0.00%)p 1.00( 1.53%)d64.51( 98.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1202 -0.0245 0.0000 0.0143 -0.0029 0.2363 0.0284 0.9634 0.0034 0.0053 94. (0.01315) RY*( 3) P 13 s( 0.00%)p 1.00( 1.53%)d64.50( 98.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0143 -0.0029 0.0000 -0.1202 0.0245 0.0280 -0.2361 -0.0062 0.4812 0.8346 95. (0.00784) RY*( 4) P 13 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0000 0.0519 -0.0565 -0.0064 0.9661 -0.0294 0.1225 0.2118 96. (0.00784) RY*( 5) P 13 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0519 -0.0563 0.0000 0.0003 -0.0003 0.9661 0.0063 -0.2449 -0.0143 -0.0252 97. (0.00174) RY*( 6) P 13 s( 91.43%)p 0.05( 4.24%)d 0.05( 4.34%) 0.0000 0.0000 -0.0034 0.9477 0.1272 0.0000 -0.0095 -0.2056 0.0000 0.0000 0.0001 0.0000 0.0000 0.0005 0.0001 0.0001 0.0000 -0.1804 0.1041 98. (0.00103) RY*( 7) P 13 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0034 -0.9981 0.0001 -0.0613 -0.0014 0.0053 0.0094 99. (0.00103) RY*( 8) P 13 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0034 0.9981 0.0000 0.0000 0.0000 0.0612 0.0001 0.0108 0.0007 0.0012 100. (0.00035) RY*( 9) P 13 s( 10.67%)p 8.34( 88.99%)d 0.03( 0.33%) 0.0000 0.0000 0.0103 0.2461 -0.2146 0.0000 -0.0018 0.9434 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 -0.0288 101. (0.00001) RY*(10) P 13 s( 94.21%)p 0.06( 5.51%)d 0.00( 0.28%) 102. (0.00177) RY*( 1) C 14 s( 58.19%)p 0.71( 41.40%)d 0.01( 0.41%) 0.0000 -0.0278 0.7620 0.0224 0.0164 0.6432 0.0000 -0.0005 0.0000 -0.0013 0.0001 0.0002 0.0000 -0.0556 0.0320 103. (0.00147) RY*( 2) C 14 s( 0.00%)p 1.00( 96.91%)d 0.03( 3.09%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0029 0.9844 0.0000 0.0007 -0.1597 -0.0001 -0.0731 -0.0046 -0.0079 104. (0.00146) RY*( 3) C 14 s( 0.00%)p 1.00( 96.90%)d 0.03( 3.10%) 0.0000 0.0000 0.0010 0.0000 0.0000 0.0009 0.0000 -0.0007 0.0029 0.9844 0.0001 -0.1598 -0.0091 0.0365 0.0634 105. (0.00010) RY*( 4) C 14 s( 42.33%)p 1.32( 55.79%)d 0.04( 1.88%) 0.0000 0.0367 0.6394 0.1143 0.0185 -0.7467 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1188 -0.0686 106. (0.00001) RY*( 5) C 14 s( 7.10%)p 0.17( 1.23%)d12.91( 91.67%) 107. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 2.57%)d37.86( 97.43%) 108. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 2.58%)d37.83( 97.42%) 109. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 110. (0.00000) RY*( 9) C 14 s( 92.49%)p 0.01( 1.08%)d 0.07( 6.43%) 111. (0.00001) RY*(10) C 14 s( 0.04%)p22.15( 0.97%)d99.99( 98.99%) 112. (0.00050) RY*( 1) H 15 s( 96.58%)p 0.04( 3.42%) -0.0014 0.9827 -0.1793 -0.0403 0.0211 113. (0.00011) RY*( 2) H 15 s( 3.39%)p28.46( 96.61%) 0.0038 0.1842 0.9258 0.2923 -0.1531 114. (0.00007) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.08%)p99.99( 99.92%) 116. (0.00050) RY*( 1) H 16 s( 96.57%)p 0.04( 3.43%) -0.0014 0.9827 -0.1794 0.0019 -0.0455 117. (0.00011) RY*( 2) H 16 s( 3.40%)p28.43( 96.60%) 0.0038 0.1843 0.9258 -0.0139 0.3298 118. (0.00007) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.08%)p99.99( 99.92%) 120. (0.00050) RY*( 1) H 17 s( 96.58%)p 0.04( 3.42%) -0.0014 0.9827 -0.1793 0.0384 0.0243 121. (0.00011) RY*( 2) H 17 s( 3.39%)p28.47( 96.61%) 0.0038 0.1842 0.9258 -0.2788 -0.1769 122. (0.00007) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.08%)p99.99( 99.92%) 124. (0.01125) BD*( 1) C 1 - H 2 ( 33.93%) 0.5825* C 1 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) 0.0002 -0.4573 0.0013 0.0013 -0.2759 0.0151 -0.7373 -0.0124 -0.4121 0.0230 -0.0082 -0.0123 -0.0126 0.0028 -0.0042 ( 66.07%) -0.8128* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0053 0.0206 0.0073 125. (0.01125) BD*( 1) C 1 - H 3 ( 33.93%) 0.5825* C 1 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) -0.0002 0.4573 -0.0013 -0.0013 0.2760 -0.0151 0.0824 0.0259 -0.8406 0.0030 -0.0055 -0.0138 0.0065 0.0016 0.0118 ( 66.07%) -0.8128* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0053 -0.0058 0.0210 126. (0.01440) BD*( 1) C 1 - H 4 ( 34.10%) 0.5839* C 1 s( 21.35%)p 3.68( 78.61%)d 0.00( 0.04%) -0.0002 0.4621 -0.0001 -0.0013 -0.8833 0.0064 0.0613 0.0270 -0.0321 -0.0141 0.0087 -0.0046 -0.0028 0.0143 -0.0105 ( 65.90%) -0.8118* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0217 -0.0058 0.0030 127. (0.05066) BD*( 1) C 1 - P 13 ( 35.20%) 0.5933* C 1 s( 36.75%)p 1.72( 63.22%)d 0.00( 0.04%) -0.0002 -0.6062 0.0009 -0.0026 -0.2577 -0.0062 0.6665 0.0092 -0.3485 -0.0048 0.0092 -0.0048 0.0125 0.0100 0.0042 ( 64.80%) -0.8050* P 13 s( 26.89%)p 2.67( 71.81%)d 0.05( 1.29%) 0.0000 0.0001 -0.5185 0.0094 -0.0025 -0.0001 0.2509 0.0008 -0.0001 -0.7172 -0.0068 0.0001 0.3751 0.0036 0.0575 -0.0301 0.0702 0.0568 0.0235 128. (0.01125) BD*( 1) C 5 - H 7 ( 33.93%) 0.5825* C 5 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) -0.0002 0.4573 -0.0013 -0.0013 0.2759 -0.0151 -0.7691 -0.0104 0.3491 -0.0240 -0.0092 0.0116 -0.0128 -0.0038 0.0024 ( 66.07%) -0.8128* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0053 0.0211 -0.0055 129. (0.01440) BD*( 1) C 5 - H 8 ( 34.10%) 0.5839* C 5 s( 21.35%)p 3.68( 78.61%)d 0.00( 0.04%) -0.0002 0.4621 -0.0001 -0.0013 -0.8834 0.0064 -0.0583 -0.0257 -0.0367 -0.0163 -0.0083 -0.0053 0.0031 0.0146 -0.0101 ( 65.90%) -0.8118* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0217 0.0055 0.0035 130. (0.01125) BD*( 1) C 5 - H 9 ( 33.93%) 0.5825* C 5 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) -0.0002 0.4573 -0.0013 -0.0013 0.2756 -0.0151 -0.0121 -0.0261 -0.8447 0.0008 0.0066 -0.0132 -0.0083 0.0010 0.0107 ( 66.07%) -0.8128* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0052 0.0040 0.0215 131. (0.05066) BD*( 1) C 5 - P 13 ( 35.19%) 0.5933* C 5 s( 36.75%)p 1.72( 63.21%)d 0.00( 0.04%) -0.0002 -0.6062 0.0009 -0.0026 -0.2580 -0.0062 -0.6351 -0.0087 -0.4026 -0.0055 -0.0088 -0.0056 -0.0137 0.0089 0.0023 ( 64.81%) -0.8050* P 13 s( 26.89%)p 2.67( 71.81%)d 0.05( 1.29%) 0.0000 0.0001 -0.5185 0.0094 -0.0025 -0.0001 0.2512 0.0008 0.0001 0.6834 0.0065 0.0001 0.4335 0.0041 -0.0548 -0.0348 -0.0773 0.0506 0.0129 132. (0.01441) BD*( 1) C 6 - H 10 ( 34.10%) 0.5839* C 6 s( 21.35%)p 3.68( 78.61%)d 0.00( 0.04%) -0.0002 0.4621 -0.0001 -0.0013 -0.8834 0.0064 -0.0023 -0.0013 0.0691 0.0305 -0.0004 0.0098 -0.0003 0.0170 -0.0059 ( 65.90%) -0.8118* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0217 0.0003 -0.0065 133. (0.01125) BD*( 1) C 6 - H 11 ( 33.93%) 0.5825* C 6 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) -0.0002 0.4573 -0.0013 -0.0013 0.2755 -0.0151 -0.7256 0.0138 0.4326 0.0222 -0.0148 0.0009 -0.0043 -0.0099 -0.0082 ( 66.07%) -0.8128* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0052 0.0166 -0.0142 134. (0.01125) BD*( 1) C 6 - H 12 ( 33.93%) 0.5825* C 6 s( 20.91%)p 3.78( 79.05%)d 0.00( 0.04%) 0.0002 -0.4573 0.0013 0.0013 -0.2764 0.0151 -0.6867 0.0155 -0.4916 -0.0210 -0.0147 -0.0022 -0.0062 0.0095 0.0074 ( 66.07%) -0.8128* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0053 0.0153 0.0155 135. (0.05066) BD*( 1) C 6 - P 13 ( 35.19%) 0.5932* C 6 s( 36.75%)p 1.72( 63.21%)d 0.00( 0.04%) -0.0002 -0.6062 0.0009 -0.0026 -0.2577 -0.0062 -0.0312 -0.0004 0.7514 0.0103 -0.0004 0.0104 0.0013 -0.0019 -0.0164 ( 64.81%) -0.8050* P 13 s( 26.89%)p 2.67( 71.82%)d 0.05( 1.29%) 0.0000 0.0001 -0.5185 0.0094 -0.0025 -0.0001 0.2509 0.0008 0.0000 0.0336 0.0003 -0.0001 -0.8087 -0.0076 -0.0027 0.0648 0.0071 -0.0102 -0.0925 136. (0.07997) BD*( 1) P 13 - C 14 ( 60.71%) 0.7792* P 13 s( 19.40%)p 4.11( 79.68%)d 0.05( 0.92%) 0.0000 0.0007 -0.4395 -0.0287 0.0073 0.0001 -0.8924 0.0181 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0479 ( 39.29%) -0.6268* C 14 s( 24.98%)p 3.00( 75.00%)d 0.00( 0.02%) -0.0004 -0.4994 -0.0193 0.0011 0.8657 -0.0224 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0078 137. (0.00356) BD*( 1) C 14 - H 15 ( 35.96%) 0.5997* C 14 s( 24.96%)p 3.01( 75.00%)d 0.00( 0.04%) 0.0000 -0.4995 0.0082 -0.0003 -0.2883 -0.0232 0.7233 0.0002 -0.3784 -0.0001 0.0068 -0.0036 0.0142 0.0119 0.0045 ( 64.04%) -0.8002* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0110 -0.0170 0.0089 138. (0.00356) BD*( 1) C 14 - H 16 ( 35.96%) 0.5997* C 14 s( 24.96%)p 3.01( 75.00%)d 0.00( 0.04%) 0.0000 0.4995 -0.0082 0.0003 0.2884 0.0232 0.0339 0.0000 -0.8156 -0.0002 0.0003 -0.0077 -0.0014 0.0016 0.0190 ( 64.04%) -0.8002* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0110 -0.0008 0.0192 139. (0.00356) BD*( 1) C 14 - H 17 ( 35.96%) 0.5997* C 14 s( 24.96%)p 3.01( 75.00%)d 0.00( 0.04%) 0.0000 -0.4995 0.0082 -0.0003 -0.2885 -0.0232 -0.6893 -0.0001 -0.4371 -0.0001 -0.0065 -0.0041 -0.0156 0.0107 0.0023 ( 64.04%) -0.8002* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0110 0.0162 0.0103 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 60.1 67.2 63.9 70.8 4.9 -- -- -- 2. BD ( 1) C 1 - H 3 160.2 8.0 161.4 22.5 4.9 -- -- -- 3. BD ( 1) C 1 - H 4 91.0 178.0 93.0 174.2 4.2 -- -- -- 4. BD ( 1) C 1 - P 13 63.9 290.5 -- -- -- 116.3 109.2 1.2 5. BD ( 1) C 5 - H 7 64.5 291.8 68.4 288.5 4.9 -- -- -- 6. BD ( 1) C 5 - H 8 91.2 181.9 93.4 185.5 4.2 -- -- -- 7. BD ( 1) C 5 - H 9 160.3 5.4 162.7 351.6 4.9 -- -- -- 8. BD ( 1) C 5 - P 13 59.4 68.6 -- -- -- 120.8 249.9 1.2 9. BD ( 1) C 6 - H 10 87.8 180.1 83.5 180.2 4.2 -- -- -- 10. BD ( 1) C 6 - H 11 63.7 291.9 59.0 290.1 4.9 -- -- -- 11. BD ( 1) C 6 - H 12 59.3 67.0 54.6 68.7 4.9 -- -- -- 12. BD ( 1) C 6 - P 13 161.5 7.2 -- -- -- 17.3 187.7 1.2 14. BD ( 1) C 14 - H 15 64.1 291.7 64.3 293.3 1.4 -- -- -- 15. BD ( 1) C 14 - H 16 160.4 6.7 159.0 6.2 1.4 -- -- -- 16. BD ( 1) C 14 - H 17 59.7 67.3 60.0 65.7 1.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 93. RY*( 2) P 13 0.75 1.55 0.031 1. BD ( 1) C 1 - H 2 / 95. RY*( 4) P 13 0.58 1.33 0.025 1. BD ( 1) C 1 - H 2 /125. BD*( 1) C 1 - H 3 0.50 0.90 0.019 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 1 - P 13 0.89 0.99 0.027 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 13 6.78 0.99 0.074 1. BD ( 1) C 1 - H 2 /136. BD*( 1) P 13 - C 14 0.55 0.75 0.018 2. BD ( 1) C 1 - H 3 / 94. RY*( 3) P 13 1.07 1.55 0.036 2. BD ( 1) C 1 - H 3 / 96. RY*( 5) P 13 0.75 1.33 0.028 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 1 - P 13 0.89 0.99 0.027 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 13 6.78 0.99 0.074 2. BD ( 1) C 1 - H 3 /136. BD*( 1) P 13 - C 14 0.55 0.75 0.018 3. BD ( 1) C 1 - H 4 / 92. RY*( 1) P 13 1.28 1.43 0.038 3. BD ( 1) C 1 - H 4 / 96. RY*( 5) P 13 0.62 1.33 0.026 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 1 - P 13 1.01 1.00 0.028 3. BD ( 1) C 1 - H 4 /136. BD*( 1) P 13 - C 14 8.14 0.76 0.071 4. BD ( 1) C 1 - P 13 / 48. RY*( 1) C 5 0.70 1.64 0.030 4. BD ( 1) C 1 - P 13 / 58. RY*( 1) C 6 0.70 1.64 0.030 4. BD ( 1) C 1 - P 13 /124. BD*( 1) C 1 - H 2 1.98 1.18 0.043 4. BD ( 1) C 1 - P 13 /125. BD*( 1) C 1 - H 3 1.98 1.18 0.043 4. BD ( 1) C 1 - P 13 /126. BD*( 1) C 1 - H 4 1.67 1.18 0.040 4. BD ( 1) C 1 - P 13 /128. BD*( 1) C 5 - H 7 3.19 1.18 0.055 4. BD ( 1) C 1 - P 13 /133. BD*( 1) C 6 - H 11 3.19 1.18 0.055 4. BD ( 1) C 1 - P 13 /136. BD*( 1) P 13 - C 14 0.66 1.04 0.024 4. BD ( 1) C 1 - P 13 /137. BD*( 1) C 14 - H 15 0.65 1.29 0.026 5. BD ( 1) C 5 - H 7 / 93. RY*( 2) P 13 0.58 1.55 0.027 5. BD ( 1) C 5 - H 7 / 94. RY*( 3) P 13 0.56 1.55 0.026 5. BD ( 1) C 5 - H 7 / 95. RY*( 4) P 13 0.62 1.33 0.026 5. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 13 6.78 0.99 0.074 5. BD ( 1) C 5 - H 7 /130. BD*( 1) C 5 - H 9 0.50 0.90 0.019 5. BD ( 1) C 5 - H 7 /131. BD*( 1) C 5 - P 13 0.89 0.99 0.027 5. BD ( 1) C 5 - H 7 /136. BD*( 1) P 13 - C 14 0.55 0.75 0.018 6. BD ( 1) C 5 - H 8 / 92. RY*( 1) P 13 1.28 1.43 0.038 6. BD ( 1) C 5 - H 8 / 96. RY*( 5) P 13 0.57 1.33 0.025 6. BD ( 1) C 5 - H 8 /131. BD*( 1) C 5 - P 13 1.01 1.00 0.028 6. BD ( 1) C 5 - H 8 /136. BD*( 1) P 13 - C 14 8.14 0.76 0.071 7. BD ( 1) C 5 - H 9 / 94. RY*( 3) P 13 1.13 1.55 0.037 7. BD ( 1) C 5 - H 9 / 96. RY*( 5) P 13 0.75 1.33 0.028 7. BD ( 1) C 5 - H 9 /128. BD*( 1) C 5 - H 7 0.50 0.90 0.019 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 5 - P 13 0.89 0.99 0.027 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - P 13 6.78 0.99 0.074 7. BD ( 1) C 5 - H 9 /136. BD*( 1) P 13 - C 14 0.55 0.75 0.018 8. BD ( 1) C 5 - P 13 / 26. RY*( 1) C 1 0.70 1.64 0.030 8. BD ( 1) C 5 - P 13 / 58. RY*( 1) C 6 0.70 1.64 0.030 8. BD ( 1) C 5 - P 13 /124. BD*( 1) C 1 - H 2 3.18 1.18 0.055 8. BD ( 1) C 5 - P 13 /128. BD*( 1) C 5 - H 7 1.98 1.18 0.043 8. BD ( 1) C 5 - P 13 /129. BD*( 1) C 5 - H 8 1.67 1.18 0.040 8. BD ( 1) C 5 - P 13 /130. BD*( 1) C 5 - H 9 1.99 1.18 0.043 8. BD ( 1) C 5 - P 13 /134. BD*( 1) C 6 - H 12 3.19 1.18 0.055 8. BD ( 1) C 5 - P 13 /136. BD*( 1) P 13 - C 14 0.66 1.04 0.024 8. BD ( 1) C 5 - P 13 /139. BD*( 1) C 14 - H 17 0.65 1.29 0.026 9. BD ( 1) C 6 - H 10 / 92. RY*( 1) P 13 1.28 1.43 0.038 9. BD ( 1) C 6 - H 10 / 95. RY*( 4) P 13 0.79 1.33 0.029 9. BD ( 1) C 6 - H 10 /135. BD*( 1) C 6 - P 13 1.01 1.00 0.028 9. BD ( 1) C 6 - H 10 /136. BD*( 1) P 13 - C 14 8.14 0.76 0.071 10. BD ( 1) C 6 - H 11 / 93. RY*( 2) P 13 0.94 1.55 0.034 10. BD ( 1) C 6 - H 11 / 95. RY*( 4) P 13 0.55 1.33 0.024 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 13 6.78 0.99 0.074 10. BD ( 1) C 6 - H 11 /134. BD*( 1) C 6 - H 12 0.50 0.90 0.019 10. BD ( 1) C 6 - H 11 /135. BD*( 1) C 6 - P 13 0.89 0.99 0.027 10. BD ( 1) C 6 - H 11 /136. BD*( 1) P 13 - C 14 0.55 0.75 0.018 11. BD ( 1) C 6 - H 12 / 93. RY*( 2) P 13 1.05 1.55 0.036 11. BD ( 1) C 6 - H 12 / 95. RY*( 4) P 13 0.50 1.33 0.023 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 13 6.78 0.99 0.074 11. BD ( 1) C 6 - H 12 /135. BD*( 1) C 6 - P 13 0.89 0.99 0.027 11. BD ( 1) C 6 - H 12 /136. BD*( 1) P 13 - C 14 0.55 0.75 0.018 12. BD ( 1) C 6 - P 13 / 26. RY*( 1) C 1 0.70 1.64 0.030 12. BD ( 1) C 6 - P 13 / 48. RY*( 1) C 5 0.70 1.64 0.030 12. BD ( 1) C 6 - P 13 /104. RY*( 3) C 14 0.53 1.56 0.026 12. BD ( 1) C 6 - P 13 /125. BD*( 1) C 1 - H 3 3.19 1.18 0.055 12. BD ( 1) C 6 - P 13 /130. BD*( 1) C 5 - H 9 3.19 1.18 0.055 12. BD ( 1) C 6 - P 13 /132. BD*( 1) C 6 - H 10 1.67 1.18 0.040 12. BD ( 1) C 6 - P 13 /133. BD*( 1) C 6 - H 11 1.98 1.18 0.043 12. BD ( 1) C 6 - P 13 /134. BD*( 1) C 6 - H 12 1.98 1.18 0.043 12. BD ( 1) C 6 - P 13 /136. BD*( 1) P 13 - C 14 0.66 1.04 0.024 12. BD ( 1) C 6 - P 13 /138. BD*( 1) C 14 - H 16 0.65 1.29 0.026 13. BD ( 1) P 13 - C 14 / 27. RY*( 2) C 1 0.84 1.49 0.032 13. BD ( 1) P 13 - C 14 / 49. RY*( 2) C 5 0.84 1.49 0.032 13. BD ( 1) P 13 - C 14 / 59. RY*( 2) C 6 0.84 1.49 0.032 13. BD ( 1) P 13 - C 14 /126. BD*( 1) C 1 - H 4 4.34 0.96 0.058 13. BD ( 1) P 13 - C 14 /129. BD*( 1) C 5 - H 8 4.34 0.96 0.058 13. BD ( 1) P 13 - C 14 /132. BD*( 1) C 6 - H 10 4.34 0.96 0.058 14. BD ( 1) C 14 - H 15 /127. BD*( 1) C 1 - P 13 2.34 0.99 0.043 14. BD ( 1) C 14 - H 15 /138. BD*( 1) C 14 - H 16 0.63 1.01 0.023 14. BD ( 1) C 14 - H 15 /139. BD*( 1) C 14 - H 17 0.63 1.01 0.023 15. BD ( 1) C 14 - H 16 /135. BD*( 1) C 6 - P 13 2.34 0.99 0.043 15. BD ( 1) C 14 - H 16 /137. BD*( 1) C 14 - H 15 0.63 1.01 0.023 15. BD ( 1) C 14 - H 16 /139. BD*( 1) C 14 - H 17 0.63 1.01 0.023 16. BD ( 1) C 14 - H 17 /131. BD*( 1) C 5 - P 13 2.34 0.99 0.043 16. BD ( 1) C 14 - H 17 /137. BD*( 1) C 14 - H 15 0.63 1.01 0.023 16. BD ( 1) C 14 - H 17 /138. BD*( 1) C 14 - H 16 0.63 1.01 0.023 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.50 10.81 0.066 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.50 10.81 0.066 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.78 0.066 17. CR ( 1) C 1 / 99. RY*( 8) P 13 1.51 10.48 0.112 17. CR ( 1) C 1 /127. BD*( 1) C 1 - P 13 1.29 10.52 0.105 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.50 10.81 0.066 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.51 10.78 0.066 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.50 10.81 0.066 18. CR ( 1) C 5 / 98. RY*( 7) P 13 0.55 10.48 0.068 18. CR ( 1) C 5 / 99. RY*( 8) P 13 1.37 10.48 0.107 18. CR ( 1) C 5 /131. BD*( 1) C 5 - P 13 1.29 10.52 0.105 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.51 10.78 0.066 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.50 10.81 0.066 19. CR ( 1) C 6 / 88. RY*( 1) H 12 0.50 10.81 0.066 19. CR ( 1) C 6 / 98. RY*( 7) P 13 1.92 10.48 0.127 19. CR ( 1) C 6 /135. BD*( 1) C 6 - P 13 1.29 10.52 0.105 21. CR ( 2) P 13 / 28. RY*( 3) C 1 2.47 8.21 0.127 21. CR ( 2) P 13 / 50. RY*( 3) C 5 2.48 8.21 0.127 21. CR ( 2) P 13 / 60. RY*( 3) C 6 2.47 8.21 0.127 21. CR ( 2) P 13 /124. BD*( 1) C 1 - H 2 0.82 7.76 0.072 21. CR ( 2) P 13 /125. BD*( 1) C 1 - H 3 0.82 7.76 0.072 21. CR ( 2) P 13 /126. BD*( 1) C 1 - H 4 0.83 7.75 0.072 21. CR ( 2) P 13 /128. BD*( 1) C 5 - H 7 0.83 7.76 0.072 21. CR ( 2) P 13 /129. BD*( 1) C 5 - H 8 0.83 7.75 0.072 21. CR ( 2) P 13 /130. BD*( 1) C 5 - H 9 0.83 7.76 0.072 21. CR ( 2) P 13 /132. BD*( 1) C 6 - H 10 0.83 7.75 0.072 21. CR ( 2) P 13 /133. BD*( 1) C 6 - H 11 0.82 7.76 0.072 21. CR ( 2) P 13 /134. BD*( 1) C 6 - H 12 0.82 7.76 0.072 21. CR ( 2) P 13 /136. BD*( 1) P 13 - C 14 3.04 7.61 0.138 22. CR ( 3) P 13 /136. BD*( 1) P 13 - C 14 0.74 4.98 0.055 25. CR ( 1) C 14 /100. RY*( 9) P 13 0.62 10.67 0.073 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.78 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.78 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.78 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.96748 -0.68738 131(v),127(g),93(v),95(v) 136(v) 2. BD ( 1) C 1 - H 3 1.96748 -0.68737 135(v),94(v),127(g),96(v) 136(v) 3. BD ( 1) C 1 - H 4 1.96521 -0.69130 136(v),92(v),127(g),96(v) 4. BD ( 1) C 1 - P 13 1.97912 -0.97029 133(v),128(v),125(g),124(g) 126(g),58(v),48(v),136(g) 137(v) 5. BD ( 1) C 5 - H 7 1.96748 -0.68738 127(v),131(g),95(v),93(v) 136(v),94(v) 6. BD ( 1) C 5 - H 8 1.96520 -0.69130 136(v),92(v),131(g),96(v) 7. BD ( 1) C 5 - H 9 1.96749 -0.68737 135(v),94(v),131(g),96(v) 136(v) 8. BD ( 1) C 5 - P 13 1.97912 -0.97034 134(v),124(v),130(g),128(g) 129(g),58(v),26(v),136(g) 139(v) 9. BD ( 1) C 6 - H 10 1.96521 -0.69129 136(v),92(v),135(g),95(v) 10. BD ( 1) C 6 - H 11 1.96749 -0.68737 127(v),93(v),135(g),136(v) 95(v) 11. BD ( 1) C 6 - H 12 1.96749 -0.68736 131(v),93(v),135(g),136(v) 12. BD ( 1) C 6 - P 13 1.97911 -0.97029 130(v),125(v),134(g),133(g) 132(g),48(v),26(v),136(g) 138(v),104(v) 13. BD ( 1) P 13 - C 14 1.96017 -0.74835 132(v),126(v),129(v),49(v) 27(v),59(v) 14. BD ( 1) C 14 - H 15 1.98704 -0.68954 127(v),138(g),139(g) 15. BD ( 1) C 14 - H 16 1.98704 -0.68954 135(v),137(g),139(g) 16. BD ( 1) C 14 - H 17 1.98704 -0.68954 131(v),137(g),138(g) 17. CR ( 1) C 1 1.99913 -10.21595 99(v),127(g),44(v),36(v) 40(v) 18. CR ( 1) C 5 1.99913 -10.21595 99(v),131(g),98(v),72(v) 68(v),76(v) 19. CR ( 1) C 6 1.99913 -10.21594 98(v),135(g),80(v),84(v) 88(v) 20. CR ( 1) P 13 2.00000 -76.17974 21. CR ( 2) P 13 1.99727 -7.54459 136(g),50(v),28(v),60(v) 126(v),129(v),132(v),130(v) 128(v),125(v),133(v),134(v) 124(v) 22. CR ( 3) P 13 1.99959 -4.91763 136(g) 23. CR ( 4) P 13 1.99964 -4.91331 24. CR ( 5) P 13 1.99964 -4.91332 25. CR ( 1) C 14 1.99943 -10.22737 100(v),112(v),116(v),120(v) 26. RY*( 1) C 1 0.00222 0.67091 27. RY*( 2) C 1 0.00194 0.73977 28. RY*( 3) C 1 0.00071 0.66357 29. RY*( 4) C 1 0.00041 1.25796 30. RY*( 5) C 1 0.00002 2.02269 31. RY*( 6) C 1 0.00002 2.03912 32. RY*( 7) C 1 0.00001 2.14190 33. RY*( 8) C 1 0.00000 3.80012 34. RY*( 9) C 1 0.00000 2.01586 35. RY*( 10) C 1 0.00001 2.06506 36. RY*( 1) H 2 0.00084 0.58989 37. RY*( 2) H 2 0.00014 2.12199 38. RY*( 3) H 2 0.00005 2.13957 39. RY*( 4) H 2 0.00001 2.76410 40. RY*( 1) H 3 0.00084 0.59000 41. RY*( 2) H 3 0.00014 2.12186 42. RY*( 3) H 3 0.00005 2.13959 43. RY*( 4) H 3 0.00001 2.76413 44. RY*( 1) H 4 0.00123 0.56071 45. RY*( 2) H 4 0.00016 2.15006 46. RY*( 3) H 4 0.00005 2.14090 47. RY*( 4) H 4 0.00001 2.75972 48. RY*( 1) C 5 0.00223 0.67095 49. RY*( 2) C 5 0.00194 0.73977 50. RY*( 3) C 5 0.00071 0.66329 51. RY*( 4) C 5 0.00041 1.25821 52. RY*( 5) C 5 0.00002 2.01482 53. RY*( 6) C 5 0.00002 2.03486 54. RY*( 7) C 5 0.00002 2.14844 55. RY*( 8) C 5 0.00000 3.81143 56. RY*( 9) C 5 0.00000 2.01504 57. RY*( 10) C 5 0.00001 2.06014 58. RY*( 1) C 6 0.00223 0.67096 59. RY*( 2) C 6 0.00194 0.73984 60. RY*( 3) C 6 0.00071 0.66373 61. RY*( 4) C 6 0.00041 1.25778 62. RY*( 5) C 6 0.00002 2.00319 63. RY*( 6) C 6 0.00001 1.97176 64. RY*( 7) C 6 0.00001 2.14410 65. RY*( 8) C 6 0.00000 2.02442 66. RY*( 9) C 6 0.00000 3.76421 67. RY*( 10) C 6 0.00001 2.17714 68. RY*( 1) H 7 0.00084 0.58988 69. RY*( 2) H 7 0.00014 2.12199 70. RY*( 3) H 7 0.00005 2.13959 71. RY*( 4) H 7 0.00001 2.76408 72. RY*( 1) H 8 0.00123 0.56072 73. RY*( 2) H 8 0.00016 2.15010 74. RY*( 3) H 8 0.00005 2.14086 75. RY*( 4) H 8 0.00001 2.75967 76. RY*( 1) H 9 0.00084 0.58992 77. RY*( 2) H 9 0.00014 2.12191 78. RY*( 3) H 9 0.00005 2.13959 79. RY*( 4) H 9 0.00001 2.76411 80. RY*( 1) H 10 0.00123 0.56074 81. RY*( 2) H 10 0.00016 2.15008 82. RY*( 3) H 10 0.00005 2.14089 83. RY*( 4) H 10 0.00001 2.75966 84. RY*( 1) H 11 0.00084 0.58994 85. RY*( 2) H 11 0.00014 2.12195 86. RY*( 3) H 11 0.00005 2.13958 87. RY*( 4) H 11 0.00001 2.76411 88. RY*( 1) H 12 0.00084 0.58997 89. RY*( 2) H 12 0.00014 2.12195 90. RY*( 3) H 12 0.00005 2.13961 91. RY*( 4) H 12 0.00001 2.76410 92. RY*( 1) P 13 0.01493 0.73633 93. RY*( 2) P 13 0.01315 0.86361 94. RY*( 3) P 13 0.01315 0.86369 95. RY*( 4) P 13 0.00784 0.63844 96. RY*( 5) P 13 0.00784 0.63848 97. RY*( 6) P 13 0.00174 0.57309 98. RY*( 7) P 13 0.00103 0.26131 99. RY*( 8) P 13 0.00103 0.26135 100. RY*( 9) P 13 0.00035 0.43806 101. RY*( 10) P 13 0.00001 2.84651 102. RY*( 1) C 14 0.00177 0.98125 103. RY*( 2) C 14 0.00147 0.58908 104. RY*( 3) C 14 0.00146 0.58912 105. RY*( 4) C 14 0.00010 0.79522 106. RY*( 5) C 14 0.00001 2.23893 107. RY*( 6) C 14 0.00001 1.92420 108. RY*( 7) C 14 0.00001 1.92415 109. RY*( 8) C 14 0.00001 2.21205 110. RY*( 9) C 14 0.00000 3.89463 111. RY*( 10) C 14 0.00001 2.19683 112. RY*( 1) H 15 0.00050 0.55740 113. RY*( 2) H 15 0.00011 2.11980 114. RY*( 3) H 15 0.00007 2.18414 115. RY*( 4) H 15 0.00000 2.89559 116. RY*( 1) H 16 0.00050 0.55746 117. RY*( 2) H 16 0.00011 2.11972 118. RY*( 3) H 16 0.00007 2.18415 119. RY*( 4) H 16 0.00000 2.89558 120. RY*( 1) H 17 0.00050 0.55739 121. RY*( 2) H 17 0.00011 2.11980 122. RY*( 3) H 17 0.00007 2.18414 123. RY*( 4) H 17 0.00000 2.89558 124. BD*( 1) C 1 - H 2 0.01125 0.21358 125. BD*( 1) C 1 - H 3 0.01125 0.21359 126. BD*( 1) C 1 - H 4 0.01440 0.20956 127. BD*( 1) C 1 - P 13 0.05066 0.30377 128. BD*( 1) C 5 - H 7 0.01125 0.21357 129. BD*( 1) C 5 - H 8 0.01440 0.20953 130. BD*( 1) C 5 - H 9 0.01125 0.21358 131. BD*( 1) C 5 - P 13 0.05066 0.30381 132. BD*( 1) C 6 - H 10 0.01441 0.20952 133. BD*( 1) C 6 - H 11 0.01125 0.21359 134. BD*( 1) C 6 - H 12 0.01125 0.21358 135. BD*( 1) C 6 - P 13 0.05066 0.30379 136. BD*( 1) P 13 - C 14 0.07997 0.06699 137. BD*( 1) C 14 - H 15 0.00356 0.31887 138. BD*( 1) C 14 - H 16 0.00356 0.31887 139. BD*( 1) C 14 - H 17 0.00356 0.31886 ------------------------------- Total Lewis 49.55213 ( 99.1043%) Valence non-Lewis 0.35334 ( 0.7067%) Rydberg non-Lewis 0.09453 ( 0.1891%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 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 -0.262610767 0.003012763 -0.005261067 2 1 -0.003012822 -0.015231910 -0.000194203 3 1 -0.003020148 0.007788997 0.013087856 4 1 -0.001977941 0.006892925 -0.011954925 5 6 0.095198433 -0.244664115 -0.011321752 6 6 0.095141447 0.132464928 0.206016203 7 1 -0.013206135 -0.008176133 -0.000002809 8 1 0.006875410 0.000773818 -0.012113522 9 1 0.008651989 -0.000268819 0.012891779 10 1 0.006885118 0.010093902 -0.006752154 11 1 -0.013198710 0.004122467 0.007076908 12 1 0.008652712 -0.011020704 0.006703981 13 15 0.073110745 0.110437222 -0.191610518 14 6 -0.004551067 -0.006880252 0.011916425 15 1 0.016349782 0.001241316 -0.002147716 16 1 -0.004637914 -0.006355042 -0.014546075 17 1 -0.004650131 0.015768637 -0.001788411 ------------------------------------------------------------------- Cartesian Forces: Max 0.262610767 RMS 0.072003779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270683653 RMS 0.052190421 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.04947 0.04947 0.04947 0.06152 Eigenvalues --- 0.06152 0.07498 0.07500 0.08263 0.08663 Eigenvalues --- 0.08663 0.08663 0.08671 0.08672 0.08672 Eigenvalues --- 0.15979 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.31903 0.31905 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.31927 0.37230 Eigenvalues --- 0.37230 0.37230 0.72200 0.72208 0.72213 RFO step: Lambda=-2.36500399D-01 EMin= 8.99690547D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06859609 RMS(Int)= 0.00011456 Iteration 2 RMS(Cart)= 0.00010468 RMS(Int)= 0.00003204 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01323 0.00000 -0.01417 -0.01417 2.09561 R2 2.10977 -0.01323 0.00000 -0.01417 -0.01417 2.09561 R3 2.11015 -0.01223 0.00000 -0.01310 -0.01310 2.09705 R4 2.86117 0.27062 0.00000 0.16806 0.16806 3.02923 R5 2.10980 -0.01324 0.00000 -0.01418 -0.01418 2.09561 R6 2.11018 -0.01224 0.00000 -0.01311 -0.01311 2.09707 R7 2.10979 -0.01324 0.00000 -0.01418 -0.01418 2.09561 R8 2.86109 0.27068 0.00000 0.16807 0.16807 3.02916 R9 2.11021 -0.01225 0.00000 -0.01313 -0.01313 2.09709 R10 2.10978 -0.01323 0.00000 -0.01417 -0.01417 2.09561 R11 2.10980 -0.01324 0.00000 -0.01418 -0.01418 2.09562 R12 2.86112 0.27068 0.00000 0.16808 0.16808 3.02920 R13 3.43930 0.00798 0.00000 0.00984 0.00984 3.44914 R14 2.02201 0.01640 0.00000 0.01603 0.01603 2.03804 R15 2.02201 0.01640 0.00000 0.01603 0.01603 2.03804 R16 2.02201 0.01640 0.00000 0.01603 0.01603 2.03804 A1 1.89552 -0.00871 0.00000 -0.01301 -0.01310 1.88242 A2 1.89274 -0.00774 0.00000 -0.01165 -0.01171 1.88103 A3 1.92626 0.00863 0.00000 0.01297 0.01290 1.93915 A4 1.89274 -0.00775 0.00000 -0.01166 -0.01172 1.88102 A5 1.92627 0.00864 0.00000 0.01298 0.01291 1.93918 A6 1.92939 0.00612 0.00000 0.00916 0.00910 1.93849 A7 1.89275 -0.00774 0.00000 -0.01165 -0.01171 1.88104 A8 1.89538 -0.00869 0.00000 -0.01299 -0.01308 1.88231 A9 1.92634 0.00862 0.00000 0.01295 0.01288 1.93922 A10 1.89272 -0.00774 0.00000 -0.01165 -0.01171 1.88102 A11 1.92932 0.00612 0.00000 0.00916 0.00910 1.93842 A12 1.92639 0.00863 0.00000 0.01296 0.01289 1.93928 A13 1.89283 -0.00775 0.00000 -0.01166 -0.01172 1.88111 A14 1.89272 -0.00774 0.00000 -0.01165 -0.01170 1.88102 A15 1.92932 0.00612 0.00000 0.00916 0.00910 1.93842 A16 1.89551 -0.00871 0.00000 -0.01301 -0.01310 1.88242 A17 1.92628 0.00864 0.00000 0.01299 0.01292 1.93920 A18 1.92626 0.00862 0.00000 0.01296 0.01289 1.93915 A19 1.93065 0.00093 0.00000 0.00174 0.00173 1.93239 A20 1.93038 0.00095 0.00000 0.00178 0.00177 1.93215 A21 1.89034 -0.00098 0.00000 -0.00184 -0.00184 1.88850 A22 1.93036 0.00096 0.00000 0.00179 0.00179 1.93214 A23 1.89045 -0.00100 0.00000 -0.00186 -0.00186 1.88859 A24 1.89029 -0.00100 0.00000 -0.00186 -0.00185 1.88844 A25 1.91063 0.00217 0.00000 0.00326 0.00325 1.91389 A26 1.91063 0.00218 0.00000 0.00327 0.00326 1.91390 A27 1.91063 0.00216 0.00000 0.00325 0.00324 1.91388 A28 1.91063 -0.00217 0.00000 -0.00327 -0.00327 1.90736 A29 1.91063 -0.00217 0.00000 -0.00326 -0.00326 1.90737 A30 1.91063 -0.00217 0.00000 -0.00326 -0.00326 1.90737 D1 -3.11721 0.00113 0.00000 0.00212 0.00211 -3.11510 D2 1.02109 -0.00139 0.00000 -0.00259 -0.00260 1.01849 D3 -1.04789 -0.00014 0.00000 -0.00025 -0.00026 -1.04815 D4 -1.02184 0.00140 0.00000 0.00261 0.00262 -1.01923 D5 3.11646 -0.00113 0.00000 -0.00210 -0.00209 3.11436 D6 1.04748 0.00013 0.00000 0.00024 0.00025 1.04773 D7 1.07207 0.00127 0.00000 0.00236 0.00236 1.07444 D8 -1.07281 -0.00126 0.00000 -0.00235 -0.00235 -1.07516 D9 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D10 3.11664 -0.00112 0.00000 -0.00210 -0.00210 3.11455 D11 -1.02164 0.00140 0.00000 0.00260 0.00261 -1.01904 D12 1.04738 0.00014 0.00000 0.00025 0.00026 1.04765 D13 -1.07261 -0.00126 0.00000 -0.00236 -0.00236 -1.07497 D14 1.07229 0.00126 0.00000 0.00234 0.00234 1.07463 D15 3.14132 0.00000 0.00000 0.00000 0.00000 3.14131 D16 1.02132 -0.00140 0.00000 -0.00260 -0.00261 1.01871 D17 -3.11697 0.00112 0.00000 0.00210 0.00209 -3.11488 D18 -1.04794 -0.00013 0.00000 -0.00025 -0.00025 -1.04819 D19 1.07204 0.00125 0.00000 0.00234 0.00234 1.07438 D20 -1.07301 -0.00125 0.00000 -0.00234 -0.00234 -1.07535 D21 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D22 -3.11716 0.00112 0.00000 0.00209 0.00209 -3.11507 D23 1.02097 -0.00139 0.00000 -0.00259 -0.00259 1.01838 D24 -1.04815 -0.00013 0.00000 -0.00024 -0.00025 -1.04839 D25 -1.02180 0.00139 0.00000 0.00259 0.00260 -1.01920 D26 3.11633 -0.00112 0.00000 -0.00209 -0.00209 3.11425 D27 1.04721 0.00014 0.00000 0.00025 0.00026 1.04747 D28 3.14137 0.00001 0.00000 0.00001 0.00001 3.14138 D29 -1.04742 0.00001 0.00000 0.00001 0.00001 -1.04741 D30 1.04697 0.00001 0.00000 0.00002 0.00002 1.04699 D31 -1.04716 -0.00001 0.00000 -0.00002 -0.00002 -1.04718 D32 1.04723 -0.00001 0.00000 -0.00002 -0.00002 1.04721 D33 -3.14156 -0.00001 0.00000 -0.00002 -0.00002 -3.14157 D34 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D35 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D36 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04728 Item Value Threshold Converged? Maximum Force 0.270684 0.000450 NO RMS Force 0.052190 0.000300 NO Maximum Displacement 0.176490 0.001800 NO RMS Displacement 0.068532 0.001200 NO Predicted change in Energy=-1.095308D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932045 2.179960 -0.016592 2 1 0 -3.330418 3.214884 -0.016970 3 1 0 -3.330427 1.661950 -0.912540 4 1 0 -3.332854 1.662998 0.879825 5 6 0 -0.763281 0.679213 -0.053208 6 6 0 -0.763653 2.964363 1.263597 7 1 0 0.345328 0.671239 -0.079604 8 1 0 -1.084967 0.108005 0.842181 9 1 0 -1.128511 0.137744 -0.949417 10 1 0 -1.085970 2.476449 2.206758 11 1 0 0.344963 2.990880 1.257744 12 1 0 -1.128705 4.011346 1.282152 13 15 0 -1.329047 2.178503 -0.014024 14 6 0 -0.755678 3.043869 -1.515281 15 1 0 0.322506 3.056748 -1.537161 16 1 0 -1.123622 2.533397 -2.391159 17 1 0 -1.124008 4.057503 -1.512745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108950 0.000000 3 H 1.108948 1.792666 0.000000 4 H 1.109713 1.792373 1.792367 0.000000 5 C 2.637635 3.608481 2.880010 2.905355 0.000000 6 C 2.637441 2.879392 3.608349 2.905448 2.637402 7 H 3.608515 4.470476 3.896981 3.928500 1.108951 8 H 2.905544 3.928472 3.245902 2.733572 1.109722 9 H 2.879852 3.897005 2.678246 3.245252 1.108951 10 H 2.905027 3.244657 3.928233 2.733302 2.905448 11 H 3.608366 3.896601 4.470423 3.928414 2.879341 12 H 2.879712 2.677612 3.896654 3.245747 3.608300 13 P 1.603000 2.253792 2.253814 2.253875 1.602965 14 C 2.780104 2.983868 2.983677 3.779574 2.780164 15 H 3.697700 3.959778 3.959739 4.598480 3.005615 16 H 3.005642 3.312273 2.795662 4.041985 3.005638 17 H 3.005435 2.795638 3.311677 4.041912 3.697731 6 7 8 9 10 6 C 0.000000 7 H 2.879661 0.000000 8 H 2.905102 1.792390 0.000000 9 H 3.608370 1.792594 1.792374 0.000000 10 H 1.109730 3.245743 2.733422 3.928459 0.000000 11 H 1.108949 2.677542 3.244743 3.896546 1.792439 12 H 1.108954 3.896596 3.928301 4.470424 1.792381 13 P 1.602986 2.253814 2.253801 2.253857 2.253825 14 C 2.780027 2.983749 3.779597 2.984087 3.779501 15 H 3.005415 2.795647 4.041946 3.312322 4.041964 16 H 3.697642 3.311908 4.042092 2.796033 4.598424 17 H 3.005476 3.959751 4.598449 3.960035 4.041767 11 12 13 14 15 11 H 0.000000 12 H 1.792664 0.000000 13 P 2.253811 2.253779 0.000000 14 C 2.983938 2.983419 1.825208 0.000000 15 H 2.795771 3.311464 2.412238 1.078483 0.000000 16 H 3.959865 3.959492 2.412245 1.078484 1.759118 17 H 3.312276 2.795282 2.412229 1.078484 1.759122 16 17 16 H 0.000000 17 H 1.759122 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 -0.556786 1.337180 -0.728721 2 1 0 -0.190700 2.240835 -0.200365 3 1 0 -0.190730 1.383082 -1.774504 4 1 0 -1.665107 1.385979 -0.755295 5 6 0 -0.557423 -1.299665 -0.793247 6 6 0 -0.556653 -0.037158 1.522344 7 1 0 -0.191351 -2.228294 -0.310119 8 1 0 -1.665780 -1.346787 -0.821653 9 1 0 -0.191869 -1.294358 -1.840202 10 1 0 -1.664989 -0.037746 1.577931 11 1 0 -0.191114 -0.946742 2.040808 12 1 0 -0.189955 0.845380 2.084873 13 15 0 -0.056188 -0.000006 -0.000061 14 6 0 1.769020 -0.000356 -0.000298 15 1 0 2.131714 -0.892104 0.485875 16 1 0 2.131705 0.024336 -1.015669 17 1 0 2.132046 0.866495 0.528766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0517221 3.7849702 3.7846121 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.6023860025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.71D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008573 -0.000049 0.000024 Ang= 0.98 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.751703254 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0035 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 -0.147433773 0.000547459 -0.000985592 2 1 -0.000063740 -0.009536008 -0.000054321 3 1 -0.000061292 0.004819799 0.008227911 4 1 -0.000028306 0.004458929 -0.007731668 5 6 0.052422353 -0.137789974 -0.004370765 6 6 0.052386891 0.072858620 0.117027462 7 1 -0.008905065 -0.003411847 0.000109579 8 1 0.004004849 0.001667564 -0.007809208 9 1 0.004714506 0.001520202 0.008146094 10 1 0.004017242 0.005917724 -0.005363045 11 1 -0.008902654 0.001627404 0.003009907 12 1 0.004717213 -0.007811629 0.002781147 13 15 0.042475703 0.064150231 -0.111270690 14 6 -0.003614943 -0.005464057 0.009463258 15 1 0.010095232 0.000719398 -0.001239736 16 1 -0.002909984 -0.003991423 -0.008924527 17 1 -0.002914230 0.009717608 -0.001015807 ------------------------------------------------------------------- Cartesian Forces: Max 0.147433773 RMS 0.040769462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147621603 RMS 0.028495693 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= -1.07D-01 DEPred=-1.10D-01 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0050D-01 Trust test= 9.74D-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)= 0.08723569 RMS(Int)= 0.02606701 Iteration 2 RMS(Cart)= 0.05005288 RMS(Int)= 0.00018068 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00018056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09561 -0.00888 -0.02834 0.00000 -0.02834 2.06727 R2 2.09561 -0.00888 -0.02833 0.00000 -0.02833 2.06728 R3 2.09705 -0.00831 -0.02620 0.00000 -0.02620 2.07085 R4 3.02923 0.14759 0.33611 0.00000 0.33611 3.36535 R5 2.09561 -0.00888 -0.02836 0.00000 -0.02836 2.06725 R6 2.09707 -0.00832 -0.02623 0.00000 -0.02623 2.07084 R7 2.09561 -0.00888 -0.02835 0.00000 -0.02835 2.06726 R8 3.02916 0.14762 0.33614 0.00000 0.33614 3.36531 R9 2.09709 -0.00833 -0.02625 0.00000 -0.02625 2.07083 R10 2.09561 -0.00888 -0.02834 0.00000 -0.02834 2.06727 R11 2.09562 -0.00888 -0.02836 0.00000 -0.02836 2.06726 R12 3.02920 0.14762 0.33616 0.00000 0.33616 3.36537 R13 3.44914 0.00208 0.01968 0.00000 0.01968 3.46883 R14 2.03804 0.01013 0.03206 0.00000 0.03206 2.07010 R15 2.03804 0.01013 0.03206 0.00000 0.03206 2.07010 R16 2.03804 0.01013 0.03206 0.00000 0.03206 2.07010 A1 1.88242 -0.00368 -0.02620 0.00000 -0.02667 1.85576 A2 1.88103 -0.00350 -0.02342 0.00000 -0.02372 1.85731 A3 1.93915 0.00350 0.02579 0.00000 0.02536 1.96452 A4 1.88102 -0.00350 -0.02344 0.00000 -0.02374 1.85728 A5 1.93918 0.00350 0.02582 0.00000 0.02539 1.96458 A6 1.93849 0.00311 0.01820 0.00000 0.01787 1.95636 A7 1.88104 -0.00350 -0.02342 0.00000 -0.02372 1.85733 A8 1.88231 -0.00367 -0.02615 0.00000 -0.02662 1.85568 A9 1.93922 0.00349 0.02576 0.00000 0.02533 1.96456 A10 1.88102 -0.00350 -0.02341 0.00000 -0.02371 1.85731 A11 1.93842 0.00311 0.01820 0.00000 0.01787 1.95629 A12 1.93928 0.00349 0.02578 0.00000 0.02535 1.96464 A13 1.88111 -0.00351 -0.02344 0.00000 -0.02374 1.85737 A14 1.88102 -0.00350 -0.02341 0.00000 -0.02371 1.85731 A15 1.93842 0.00312 0.01820 0.00000 0.01787 1.95629 A16 1.88242 -0.00368 -0.02619 0.00000 -0.02667 1.85575 A17 1.93920 0.00350 0.02583 0.00000 0.02541 1.96460 A18 1.93915 0.00349 0.02577 0.00000 0.02535 1.96449 A19 1.93239 0.00004 0.00347 0.00000 0.00343 1.93582 A20 1.93215 0.00006 0.00354 0.00000 0.00351 1.93566 A21 1.88850 -0.00005 -0.00367 0.00000 -0.00366 1.88484 A22 1.93214 0.00006 0.00357 0.00000 0.00354 1.93568 A23 1.88859 -0.00006 -0.00371 0.00000 -0.00370 1.88489 A24 1.88844 -0.00005 -0.00371 0.00000 -0.00370 1.88474 A25 1.91389 0.00121 0.00651 0.00000 0.00648 1.92036 A26 1.91390 0.00121 0.00653 0.00000 0.00649 1.92039 A27 1.91388 0.00120 0.00649 0.00000 0.00645 1.92033 A28 1.90736 -0.00122 -0.00654 0.00000 -0.00657 1.90079 A29 1.90737 -0.00122 -0.00653 0.00000 -0.00656 1.90081 A30 1.90737 -0.00121 -0.00653 0.00000 -0.00656 1.90081 D1 -3.11510 0.00006 0.00422 0.00000 0.00418 -3.11092 D2 1.01849 -0.00008 -0.00521 0.00000 -0.00525 1.01323 D3 -1.04815 -0.00002 -0.00052 0.00000 -0.00056 -1.04871 D4 -1.01923 0.00009 0.00524 0.00000 0.00528 -1.01394 D5 3.11436 -0.00005 -0.00419 0.00000 -0.00415 3.11021 D6 1.04773 0.00001 0.00050 0.00000 0.00054 1.04827 D7 1.07444 0.00007 0.00472 0.00000 0.00473 1.07916 D8 -1.07516 -0.00007 -0.00470 0.00000 -0.00471 -1.07987 D9 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14138 D10 3.11455 -0.00006 -0.00419 0.00000 -0.00415 3.11039 D11 -1.01904 0.00008 0.00521 0.00000 0.00526 -1.01377 D12 1.04765 0.00002 0.00052 0.00000 0.00056 1.04821 D13 -1.07497 -0.00007 -0.00472 0.00000 -0.00472 -1.07969 D14 1.07463 0.00007 0.00469 0.00000 0.00469 1.07933 D15 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14131 D16 1.01871 -0.00009 -0.00522 0.00000 -0.00527 1.01344 D17 -3.11488 0.00005 0.00419 0.00000 0.00415 -3.11073 D18 -1.04819 -0.00001 -0.00051 0.00000 -0.00055 -1.04874 D19 1.07438 0.00007 0.00468 0.00000 0.00468 1.07907 D20 -1.07535 -0.00006 -0.00468 0.00000 -0.00469 -1.08004 D21 3.14106 0.00000 0.00001 0.00000 0.00001 3.14107 D22 -3.11507 0.00005 0.00417 0.00000 0.00414 -3.11093 D23 1.01838 -0.00008 -0.00519 0.00000 -0.00524 1.01314 D24 -1.04839 -0.00001 -0.00049 0.00000 -0.00054 -1.04893 D25 -1.01920 0.00008 0.00519 0.00000 0.00524 -1.01396 D26 3.11425 -0.00005 -0.00417 0.00000 -0.00413 3.11012 D27 1.04747 0.00002 0.00052 0.00000 0.00057 1.04804 D28 3.14138 0.00001 0.00003 0.00000 0.00003 3.14140 D29 -1.04741 0.00001 0.00003 0.00000 0.00003 -1.04739 D30 1.04699 0.00001 0.00003 0.00000 0.00003 1.04702 D31 -1.04718 -0.00001 -0.00004 0.00000 -0.00004 -1.04722 D32 1.04721 -0.00001 -0.00004 0.00000 -0.00004 1.04718 D33 -3.14157 -0.00001 -0.00003 0.00000 -0.00003 3.14158 D34 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D35 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D36 -1.04728 0.00000 0.00001 0.00000 0.00001 -1.04727 Item Value Threshold Converged? Maximum Force 0.147622 0.000450 NO RMS Force 0.028496 0.000300 NO Maximum Displacement 0.351371 0.001800 NO RMS Displacement 0.136652 0.001200 NO Predicted change in Energy=-2.561566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099437 2.199113 -0.049902 2 1 0 -3.516355 3.210502 -0.051101 3 1 0 -3.516351 1.693576 -0.925890 4 1 0 -3.517154 1.692980 0.827721 5 6 0 -0.687176 0.529851 -0.090667 6 6 0 -0.687535 3.071683 1.374058 7 1 0 0.405911 0.496276 -0.117917 8 1 0 -0.993196 -0.053076 0.785358 9 1 0 -1.033768 -0.024814 -0.967562 10 1 0 -0.994173 2.606403 2.317641 11 1 0 0.405563 3.111819 1.389956 12 1 0 -1.033948 4.108575 1.413735 13 15 0 -1.318600 2.194267 -0.041362 14 6 0 -0.741941 3.064561 -1.551188 15 1 0 0.353016 3.081178 -1.579547 16 1 0 -1.112419 2.550850 -2.444977 17 1 0 -1.112827 4.095310 -1.554799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093952 0.000000 3 H 1.093956 1.751092 0.000000 4 H 1.095847 1.753626 1.753612 0.000000 5 C 2.933786 3.897655 3.171133 3.194540 0.000000 6 C 2.933651 3.170579 3.897582 3.194691 2.933655 7 H 3.897659 4.770290 4.179771 4.209130 1.093942 8 H 3.194724 4.209149 3.513612 3.069344 1.095843 9 H 3.170952 4.179762 3.019572 3.512985 1.093949 10 H 3.194258 3.512446 4.208935 3.069143 3.194724 11 H 3.897595 4.179453 4.770321 4.209147 3.170627 12 H 3.170887 3.019044 4.179520 3.513520 3.897530 13 P 1.780864 2.421355 2.421403 2.416658 1.780845 14 C 2.925858 3.157362 3.157206 3.904133 2.925897 15 H 3.877793 4.162320 4.162296 4.764478 3.131778 16 H 3.131827 3.456110 2.970090 4.150813 3.131780 17 H 3.131596 2.970007 3.455543 4.150709 3.877804 6 7 8 9 10 6 C 0.000000 7 H 3.170858 0.000000 8 H 3.194388 1.753623 0.000000 9 H 3.897609 1.751030 1.753617 0.000000 10 H 1.095838 3.513519 3.069319 4.209207 0.000000 11 H 1.093950 3.019064 3.512637 4.179477 1.753655 12 H 1.093947 4.179456 4.209020 4.770270 1.753610 13 P 1.780875 2.421357 2.416589 2.421424 2.416610 14 C 2.925761 3.157201 3.904131 3.157534 3.904019 15 H 3.131552 2.969996 4.150736 3.456137 4.150711 16 H 3.877734 3.455692 4.150869 2.970351 4.764410 17 H 3.131596 4.162240 4.764426 4.162513 4.150508 11 12 13 14 15 11 H 0.000000 12 H 1.751079 0.000000 13 P 2.421427 2.421344 0.000000 14 C 3.157423 3.156897 1.835625 0.000000 15 H 2.970125 3.455278 2.438631 1.095450 0.000000 16 H 4.162411 4.162009 2.438652 1.095451 1.782615 17 H 3.456059 2.969612 2.438606 1.095451 1.782631 16 17 16 H 0.000000 17 H 1.782631 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 1.417288 0.927857 0.581115 2 1 0 2.361029 0.497844 0.233017 3 1 0 1.403038 1.963642 0.229423 4 1 0 1.481937 0.972809 1.674130 5 6 0 -1.511985 0.765211 0.579407 6 6 0 0.093499 -1.690135 0.584624 7 1 0 -2.401942 0.233724 0.229825 8 1 0 -1.582658 0.802148 1.672345 9 1 0 -1.611899 1.796393 0.228116 10 1 0 0.097601 -1.766395 1.677797 11 1 0 -0.749887 -2.293216 0.235740 12 1 0 0.998506 -2.196250 0.236012 13 15 0 -0.000044 0.000117 0.031619 14 6 0 0.001257 -0.003117 -1.804003 15 1 0 -0.859834 -0.567083 -2.178803 16 1 0 -0.055633 1.023820 -2.181065 17 1 0 0.920046 -0.468095 -2.177682 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3687667 3.3685679 3.3427465 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.4007033135 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.11D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.520270 -0.479354 -0.518892 0.479886 Ang=-117.30 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.823446183 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0058 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 -0.024530259 -0.002431911 0.004198481 2 1 0.004852648 0.002389076 0.000220819 3 1 0.004852430 -0.001385106 -0.001956294 4 1 0.003570695 -0.000540331 0.000944122 5 6 0.006462166 -0.023880800 0.003676355 6 6 0.006450699 0.008789458 0.022492273 7 1 0.000541152 0.005381957 0.000295250 8 1 -0.001742397 0.003126325 0.001029648 9 1 -0.003058681 0.004084322 -0.001828033 10 1 -0.001736687 -0.002466796 -0.002187914 11 1 0.000534743 -0.002953046 -0.004508186 12 1 -0.003048734 -0.000462432 -0.004441459 13 15 0.008846326 0.013362780 -0.023140484 14 6 -0.001030850 -0.001556894 0.002682961 15 1 -0.001519306 -0.000287578 0.000497199 16 1 0.000276561 0.000362301 0.001558731 17 1 0.000279497 -0.001531325 0.000466532 ------------------------------------------------------------------- Cartesian Forces: Max 0.024530259 RMS 0.007546059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011243150 RMS 0.003278913 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.04947 0.04947 0.04947 0.06053 Eigenvalues --- 0.06053 0.07557 0.07559 0.08185 0.08394 Eigenvalues --- 0.08395 0.08395 0.08430 0.08430 0.08430 Eigenvalues --- 0.15961 0.15961 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16353 0.24620 Eigenvalues --- 0.31904 0.31905 0.31907 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32139 0.37230 Eigenvalues --- 0.37230 0.37348 0.40460 0.72203 0.72211 RFO step: Lambda=-3.74068524D-03 EMin= 8.99690547D-03 Quartic linear search produced a step of 0.10083. Iteration 1 RMS(Cart)= 0.01171684 RMS(Int)= 0.00041249 Iteration 2 RMS(Cart)= 0.00045459 RMS(Int)= 0.00019609 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00019609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 0.00036 -0.00286 0.00177 -0.00109 2.06618 R2 2.06728 0.00036 -0.00286 0.00177 -0.00109 2.06619 R3 2.07085 -0.00036 -0.00264 -0.00068 -0.00332 2.06753 R4 3.36535 0.01123 0.03389 0.01372 0.04761 3.41296 R5 2.06725 0.00037 -0.00286 0.00180 -0.00106 2.06619 R6 2.07084 -0.00035 -0.00264 -0.00067 -0.00331 2.06753 R7 2.06726 0.00036 -0.00286 0.00178 -0.00108 2.06619 R8 3.36531 0.01124 0.03389 0.01373 0.04763 3.41293 R9 2.07083 -0.00035 -0.00265 -0.00066 -0.00330 2.06753 R10 2.06727 0.00036 -0.00286 0.00177 -0.00109 2.06618 R11 2.06726 0.00037 -0.00286 0.00179 -0.00107 2.06620 R12 3.36537 0.01124 0.03390 0.01372 0.04762 3.41298 R13 3.46883 -0.00634 0.00198 -0.02694 -0.02495 3.44387 R14 2.07010 -0.00154 0.00323 -0.00492 -0.00168 2.06842 R15 2.07010 -0.00154 0.00323 -0.00492 -0.00168 2.06842 R16 2.07010 -0.00154 0.00323 -0.00492 -0.00169 2.06841 A1 1.85576 0.00578 -0.00269 0.03658 0.03327 1.88903 A2 1.85731 0.00458 -0.00239 0.03052 0.02789 1.88520 A3 1.96452 -0.00545 0.00256 -0.03591 -0.03380 1.93072 A4 1.85728 0.00458 -0.00239 0.03054 0.02791 1.88520 A5 1.96458 -0.00545 0.00256 -0.03589 -0.03378 1.93080 A6 1.95636 -0.00265 0.00180 -0.01679 -0.01523 1.94112 A7 1.85733 0.00457 -0.00239 0.03051 0.02789 1.88521 A8 1.85568 0.00578 -0.00268 0.03663 0.03332 1.88901 A9 1.96456 -0.00546 0.00255 -0.03593 -0.03382 1.93073 A10 1.85731 0.00458 -0.00239 0.03051 0.02789 1.88519 A11 1.95629 -0.00263 0.00180 -0.01671 -0.01515 1.94114 A12 1.96464 -0.00546 0.00256 -0.03597 -0.03386 1.93078 A13 1.85737 0.00457 -0.00239 0.03049 0.02787 1.88524 A14 1.85731 0.00457 -0.00239 0.03051 0.02789 1.88519 A15 1.95629 -0.00264 0.00180 -0.01676 -0.01520 1.94109 A16 1.85575 0.00577 -0.00269 0.03657 0.03326 1.88901 A17 1.96460 -0.00546 0.00256 -0.03595 -0.03383 1.93077 A18 1.96449 -0.00544 0.00256 -0.03584 -0.03372 1.93077 A19 1.93582 -0.00083 0.00035 -0.00998 -0.00981 1.92601 A20 1.93566 -0.00083 0.00035 -0.00993 -0.00975 1.92591 A21 1.88484 0.00088 -0.00037 0.01054 0.01024 1.89508 A22 1.93568 -0.00082 0.00036 -0.00990 -0.00972 1.92595 A23 1.88489 0.00087 -0.00037 0.01047 0.01016 1.89505 A24 1.88474 0.00088 -0.00037 0.01059 0.01028 1.89502 A25 1.92036 -0.00054 0.00065 -0.00354 -0.00289 1.91747 A26 1.92039 -0.00054 0.00065 -0.00353 -0.00288 1.91751 A27 1.92033 -0.00053 0.00065 -0.00351 -0.00286 1.91747 A28 1.90079 0.00055 -0.00066 0.00359 0.00293 1.90371 A29 1.90081 0.00055 -0.00066 0.00359 0.00293 1.90374 A30 1.90081 0.00055 -0.00066 0.00360 0.00294 1.90375 D1 -3.11092 -0.00094 0.00042 -0.01133 -0.01098 -3.12190 D2 1.01323 0.00130 -0.00053 0.01562 0.01496 1.02819 D3 -1.04871 0.00017 -0.00006 0.00206 0.00190 -1.04681 D4 -1.01394 -0.00129 0.00053 -0.01556 -0.01489 -1.02883 D5 3.11021 0.00095 -0.00042 0.01140 0.01105 3.12126 D6 1.04827 -0.00018 0.00005 -0.00217 -0.00201 1.04626 D7 1.07916 -0.00112 0.00048 -0.01343 -0.01292 1.06625 D8 -1.07987 0.00112 -0.00047 0.01353 0.01302 -1.06684 D9 3.14138 0.00000 0.00000 -0.00004 -0.00004 3.14134 D10 3.11039 0.00094 -0.00042 0.01137 0.01102 3.12142 D11 -1.01377 -0.00130 0.00053 -0.01560 -0.01493 -1.02871 D12 1.04821 -0.00017 0.00006 -0.00206 -0.00190 1.04631 D13 -1.07969 0.00112 -0.00048 0.01350 0.01299 -1.06670 D14 1.07933 -0.00112 0.00047 -0.01347 -0.01297 1.06636 D15 3.14131 0.00000 0.00000 0.00007 0.00006 3.14137 D16 1.01344 0.00130 -0.00053 0.01560 0.01494 1.02838 D17 -3.11073 -0.00094 0.00042 -0.01137 -0.01102 -3.12175 D18 -1.04874 0.00018 -0.00006 0.00217 0.00201 -1.04673 D19 1.07907 -0.00112 0.00047 -0.01346 -0.01295 1.06611 D20 -1.08004 0.00112 -0.00047 0.01354 0.01304 -1.06701 D21 3.14107 0.00001 0.00000 0.00008 0.00008 3.14115 D22 -3.11093 -0.00095 0.00042 -0.01140 -0.01105 -3.12199 D23 1.01314 0.00130 -0.00053 0.01560 0.01494 1.02808 D24 -1.04893 0.00018 -0.00005 0.00214 0.00198 -1.04695 D25 -1.01396 -0.00130 0.00053 -0.01562 -0.01496 -1.02892 D26 3.11012 0.00094 -0.00042 0.01138 0.01103 3.12115 D27 1.04804 -0.00017 0.00006 -0.00208 -0.00192 1.04612 D28 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D29 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04734 D30 1.04702 0.00000 0.00000 0.00006 0.00006 1.04708 D31 -1.04722 0.00000 0.00000 -0.00002 -0.00003 -1.04725 D32 1.04718 0.00000 0.00000 -0.00004 -0.00004 1.04713 D33 3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14155 D34 1.04712 0.00000 0.00000 0.00001 0.00001 1.04713 D35 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D36 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.011243 0.000450 NO RMS Force 0.003279 0.000300 NO Maximum Displacement 0.037586 0.001800 NO RMS Displacement 0.011795 0.001200 NO Predicted change in Energy=-2.105448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119326 2.197953 -0.047914 2 1 0 -3.506888 3.220336 -0.047540 3 1 0 -3.506849 1.685516 -0.932624 4 1 0 -3.510485 1.687505 0.837226 5 6 0 -0.681212 0.510830 -0.089148 6 6 0 -0.681582 3.079944 1.391360 7 1 0 0.411878 0.508616 -0.114315 8 1 0 -1.000438 -0.049001 0.795000 9 1 0 -1.044830 -0.018542 -0.974036 10 1 0 -1.001394 2.595935 2.318985 11 1 0 0.411511 3.102542 1.381161 12 1 0 -1.044949 4.111089 1.405311 13 15 0 -1.313288 2.202318 -0.055230 14 6 0 -0.740769 3.066269 -1.554238 15 1 0 0.353389 3.081266 -1.579841 16 1 0 -1.112394 2.550802 -2.445445 17 1 0 -1.112762 4.095675 -1.555154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093376 0.000000 3 H 1.093380 1.771735 0.000000 4 H 1.094091 1.769858 1.769855 0.000000 5 C 2.965213 3.915048 3.174203 3.201176 0.000000 6 C 2.965133 3.173719 3.915031 3.201350 2.965174 7 H 3.915057 4.765985 4.172666 4.204776 1.093381 8 H 3.201405 4.204846 3.503617 3.052470 1.094091 9 H 3.173971 4.172584 2.994506 3.502959 1.093380 10 H 3.200974 3.502545 4.204656 3.052276 3.201450 11 H 3.915016 4.172400 4.766038 4.204789 3.173771 12 H 3.174112 2.994221 4.172565 3.503619 3.915045 13 P 1.806058 2.418326 2.418391 2.426765 1.806047 14 C 2.946272 3.153615 3.153424 3.910425 2.946236 15 H 3.897023 4.155601 4.155532 4.765953 3.146379 16 H 3.146496 3.454248 2.961548 4.155967 3.146353 17 H 3.146335 2.961580 3.453703 4.155941 3.896989 6 7 8 9 10 6 C 0.000000 7 H 3.174026 0.000000 8 H 3.201190 1.769867 0.000000 9 H 3.915056 1.771726 1.769855 0.000000 10 H 1.094090 3.503596 3.052576 4.204921 0.000000 11 H 1.093375 2.994144 3.502772 4.172415 1.769877 12 H 1.093384 4.172459 4.204855 4.766040 1.769855 13 P 1.806074 2.418329 2.426769 2.418366 2.426749 14 C 2.946225 3.153341 3.910404 3.153593 3.910371 15 H 3.146300 2.961370 4.155874 3.454103 4.155939 16 H 3.897007 3.453707 4.155959 2.961611 4.765937 17 H 3.146358 4.155422 4.765940 4.155610 4.155789 11 12 13 14 15 11 H 0.000000 12 H 1.771730 0.000000 13 P 2.418379 2.418386 0.000000 14 C 3.153671 3.153269 1.822420 0.000000 15 H 2.961650 3.453551 2.423798 1.094560 0.000000 16 H 4.155674 4.155402 2.423825 1.094560 1.783025 17 H 3.454226 2.961282 2.423795 1.094558 1.783040 16 17 16 H 0.000000 17 H 1.783046 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 1.171267 1.249302 0.591105 2 1 0 2.178588 1.028500 0.227756 3 1 0 0.886132 2.240359 0.227810 4 1 0 1.206435 1.286767 1.683989 5 6 0 -1.666595 0.389640 0.593856 6 6 0 0.496846 -1.638112 0.593021 7 1 0 -2.382791 -0.352952 0.231777 8 1 0 -1.714823 0.401432 1.686821 9 1 0 -1.979804 1.372334 0.230963 10 1 0 0.512800 -1.685650 1.685962 11 1 0 -0.198343 -2.400655 0.231483 12 1 0 1.497351 -1.887195 0.229106 13 15 0 -0.000001 0.000036 0.017248 14 6 0 -0.001522 -0.000876 -1.805171 15 1 0 -0.705772 -0.752207 -2.176109 16 1 0 -0.300385 0.984123 -2.177353 17 1 0 1.000645 -0.235128 -2.177790 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3338047 3.3337005 3.2989554 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1116049655 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.31D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992887 -0.000616 -0.000884 -0.119054 Ang= -13.68 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826534454 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007531408 -0.001112984 0.001923478 2 1 0.001571872 0.000856605 -0.000165578 3 1 0.001574506 -0.000282284 -0.000819633 4 1 0.001766040 -0.000270159 0.000471240 5 6 0.001658176 -0.007482589 0.001762236 6 6 0.001649518 0.002199143 0.007342067 7 1 0.000238125 0.001770754 -0.000142246 8 1 -0.000865401 0.001542440 0.000515239 9 1 -0.000841971 0.001388531 -0.000779562 10 1 -0.000860485 -0.001225680 -0.001079986 11 1 0.000240192 -0.000771700 -0.001606726 12 1 -0.000838187 -0.000021839 -0.001585950 13 15 0.002782937 0.004225928 -0.007250971 14 6 -0.000323804 -0.000484918 0.000838547 15 1 -0.000915924 0.000029660 -0.000048477 16 1 0.000346719 0.000486774 0.000698029 17 1 0.000349096 -0.000847683 -0.000071706 ------------------------------------------------------------------- Cartesian Forces: Max 0.007531408 RMS 0.002410403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645091 RMS 0.001068843 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= -3.09D-03 DEPred=-2.11D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9079D-01 Trust test= 1.47D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.04947 0.04947 0.04947 0.06082 Eigenvalues --- 0.06082 0.07449 0.07450 0.07625 0.08596 Eigenvalues --- 0.08596 0.08596 0.08633 0.08636 0.08636 Eigenvalues --- 0.12779 0.15994 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16390 0.24424 Eigenvalues --- 0.31832 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32139 0.34252 Eigenvalues --- 0.37230 0.37230 0.37358 0.72203 0.72211 RFO step: Lambda=-1.11418225D-04 EMin= 8.99690573D-03 Quartic linear search produced a step of 0.49509. Iteration 1 RMS(Cart)= 0.01026438 RMS(Int)= 0.00023112 Iteration 2 RMS(Cart)= 0.00018856 RMS(Int)= 0.00015957 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 0.00024 -0.00054 0.00052 -0.00002 2.06616 R2 2.06619 0.00024 -0.00054 0.00050 -0.00004 2.06615 R3 2.06753 -0.00012 -0.00164 -0.00008 -0.00173 2.06581 R4 3.41296 0.00263 0.02357 -0.00326 0.02031 3.43327 R5 2.06619 0.00024 -0.00052 0.00049 -0.00004 2.06615 R6 2.06753 -0.00012 -0.00164 -0.00007 -0.00171 2.06583 R7 2.06619 0.00024 -0.00053 0.00048 -0.00005 2.06614 R8 3.41293 0.00265 0.02358 -0.00323 0.02035 3.43328 R9 2.06753 -0.00012 -0.00164 -0.00009 -0.00173 2.06581 R10 2.06618 0.00024 -0.00054 0.00050 -0.00004 2.06614 R11 2.06620 0.00024 -0.00053 0.00050 -0.00003 2.06616 R12 3.41298 0.00261 0.02358 -0.00329 0.02028 3.43327 R13 3.44387 -0.00172 -0.01235 0.00222 -0.01014 3.43373 R14 2.06842 -0.00091 -0.00083 -0.00161 -0.00244 2.06598 R15 2.06842 -0.00091 -0.00083 -0.00161 -0.00244 2.06598 R16 2.06841 -0.00092 -0.00084 -0.00161 -0.00245 2.06597 A1 1.88903 0.00173 0.01647 -0.00115 0.01486 1.90389 A2 1.88520 0.00192 0.01381 0.00404 0.01761 1.90282 A3 1.93072 -0.00175 -0.01673 0.00090 -0.01618 1.91454 A4 1.88520 0.00192 0.01382 0.00403 0.01761 1.90281 A5 1.93080 -0.00175 -0.01672 0.00084 -0.01623 1.91457 A6 1.94112 -0.00181 -0.00754 -0.00835 -0.01613 1.92500 A7 1.88521 0.00191 0.01381 0.00399 0.01757 1.90278 A8 1.88901 0.00173 0.01650 -0.00117 0.01488 1.90388 A9 1.93073 -0.00175 -0.01675 0.00092 -0.01617 1.91456 A10 1.88519 0.00191 0.01381 0.00402 0.01759 1.90279 A11 1.94114 -0.00180 -0.00750 -0.00833 -0.01607 1.92508 A12 1.93078 -0.00176 -0.01676 0.00086 -0.01625 1.91453 A13 1.88524 0.00191 0.01380 0.00402 0.01758 1.90282 A14 1.88519 0.00191 0.01381 0.00403 0.01760 1.90279 A15 1.94109 -0.00180 -0.00753 -0.00833 -0.01609 1.92499 A16 1.88901 0.00173 0.01647 -0.00113 0.01488 1.90390 A17 1.93077 -0.00175 -0.01675 0.00087 -0.01623 1.91454 A18 1.93077 -0.00175 -0.01670 0.00085 -0.01619 1.91458 A19 1.92601 -0.00046 -0.00486 -0.00335 -0.00842 1.91759 A20 1.92591 -0.00046 -0.00483 -0.00327 -0.00831 1.91760 A21 1.89508 0.00047 0.00507 0.00337 0.00852 1.90359 A22 1.92595 -0.00046 -0.00481 -0.00333 -0.00836 1.91759 A23 1.89505 0.00048 0.00503 0.00343 0.00854 1.90359 A24 1.89502 0.00048 0.00509 0.00349 0.00866 1.90368 A25 1.91747 0.00008 -0.00143 0.00248 0.00105 1.91852 A26 1.91751 0.00008 -0.00143 0.00243 0.00100 1.91851 A27 1.91747 0.00009 -0.00142 0.00249 0.00107 1.91854 A28 1.90371 -0.00008 0.00145 -0.00249 -0.00105 1.90267 A29 1.90374 -0.00009 0.00145 -0.00249 -0.00105 1.90269 A30 1.90375 -0.00009 0.00145 -0.00252 -0.00107 1.90268 D1 -3.12190 -0.00054 -0.00544 -0.00412 -0.00958 -3.13148 D2 1.02819 0.00066 0.00740 0.00453 0.01184 1.04003 D3 -1.04681 0.00005 0.00094 0.00015 0.00103 -1.04578 D4 -1.02883 -0.00066 -0.00737 -0.00443 -0.01170 -1.04053 D5 3.12126 0.00055 0.00547 0.00422 0.00971 3.13097 D6 1.04626 -0.00006 -0.00099 -0.00016 -0.00110 1.04516 D7 1.06625 -0.00060 -0.00640 -0.00430 -0.01066 1.05559 D8 -1.06684 0.00060 0.00645 0.00435 0.01075 -1.05609 D9 3.14134 0.00000 -0.00002 -0.00004 -0.00006 3.14129 D10 3.12142 0.00054 0.00546 0.00413 0.00960 3.13102 D11 -1.02871 -0.00066 -0.00739 -0.00448 -0.01178 -1.04048 D12 1.04631 -0.00005 -0.00094 -0.00010 -0.00098 1.04532 D13 -1.06670 0.00060 0.00643 0.00428 0.01067 -1.05603 D14 1.06636 -0.00060 -0.00642 -0.00433 -0.01071 1.05565 D15 3.14137 0.00000 0.00003 0.00005 0.00008 3.14146 D16 1.02838 0.00065 0.00739 0.00442 0.01172 1.04010 D17 -3.12175 -0.00055 -0.00546 -0.00418 -0.00966 -3.13141 D18 -1.04673 0.00006 0.00099 0.00020 0.00113 -1.04560 D19 1.06611 -0.00060 -0.00641 -0.00431 -0.01068 1.05543 D20 -1.06701 0.00060 0.00645 0.00435 0.01076 -1.05625 D21 3.14115 0.00000 0.00004 0.00000 0.00004 3.14119 D22 -3.12199 -0.00055 -0.00547 -0.00416 -0.00965 -3.13164 D23 1.02808 0.00066 0.00739 0.00450 0.01179 1.03987 D24 -1.04695 0.00006 0.00098 0.00015 0.00107 -1.04588 D25 -1.02892 -0.00066 -0.00740 -0.00446 -0.01176 -1.04068 D26 3.12115 0.00055 0.00546 0.00420 0.00968 3.13083 D27 1.04612 -0.00006 -0.00095 -0.00015 -0.00104 1.04508 D28 3.14146 0.00000 0.00003 -0.00008 -0.00005 3.14141 D29 -1.04734 0.00000 0.00002 -0.00008 -0.00006 -1.04740 D30 1.04708 0.00000 0.00003 -0.00012 -0.00009 1.04699 D31 -1.04725 0.00000 -0.00001 -0.00015 -0.00017 -1.04742 D32 1.04713 0.00000 -0.00002 -0.00015 -0.00018 1.04695 D33 3.14155 0.00000 -0.00001 -0.00019 -0.00020 3.14135 D34 1.04713 0.00000 0.00001 -0.00014 -0.00013 1.04700 D35 3.14151 0.00000 0.00000 -0.00014 -0.00014 3.14137 D36 -1.04726 0.00000 0.00001 -0.00018 -0.00017 -1.04743 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.035755 0.001800 NO RMS Displacement 0.010361 0.001200 NO Predicted change in Energy=-4.217334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126039 2.196017 -0.044544 2 1 0 -3.501428 3.222918 -0.042614 3 1 0 -3.501263 1.679887 -0.932379 4 1 0 -3.491564 1.681331 0.847940 5 6 0 -0.680611 0.503809 -0.085872 6 6 0 -0.680937 3.080647 1.399163 7 1 0 0.412449 0.514534 -0.109230 8 1 0 -1.012660 -0.033700 0.806253 9 1 0 -1.052071 -0.015285 -0.973555 10 1 0 -1.013534 2.578458 2.311425 11 1 0 0.412127 3.095130 1.378592 12 1 0 -1.052090 4.109083 1.402951 13 15 0 -1.309392 2.208225 -0.065321 14 6 0 -0.738612 3.069562 -1.559977 15 1 0 0.354222 3.085215 -1.586523 16 1 0 -1.109227 2.555327 -2.450731 17 1 0 -1.109757 4.097895 -1.562021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093365 0.000000 3 H 1.093359 1.781186 0.000000 4 H 1.093178 1.780358 1.780347 0.000000 5 C 2.974120 3.918218 3.171090 3.187479 0.000000 6 C 2.974120 3.170826 3.918221 3.187720 2.974125 7 H 3.918222 4.760064 4.165665 4.185560 1.093362 8 H 3.187768 4.185702 3.486025 3.014637 1.093188 9 H 3.170845 4.165568 2.978900 3.485323 1.093354 10 H 3.187402 3.485175 4.185510 3.014508 3.187795 11 H 3.918206 4.165582 4.760055 4.185597 3.170753 12 H 3.171172 2.978961 4.165719 3.486123 3.918238 13 P 1.816807 2.415603 2.415622 2.423539 1.816816 14 C 2.959632 3.155797 3.155521 3.912032 2.959635 15 H 3.909039 4.155557 4.155432 4.763147 3.160140 16 H 3.160122 3.459382 2.965404 4.161807 3.159905 17 H 3.159949 2.965514 3.458687 4.161816 3.909046 6 7 8 9 10 6 C 0.000000 7 H 3.171069 0.000000 8 H 3.187591 1.780339 0.000000 9 H 3.918205 1.781175 1.780339 0.000000 10 H 1.093177 3.486084 3.014782 4.185700 0.000000 11 H 1.093353 2.978773 3.485278 4.165471 1.780347 12 H 1.093367 4.165615 4.185720 4.760063 1.780344 13 P 1.816808 2.415627 2.423617 2.415595 2.423537 14 C 2.959723 3.155595 3.912081 3.155698 3.912099 15 H 3.160047 2.965499 4.161895 3.459262 4.161918 16 H 3.909103 3.458752 4.161771 2.965361 4.763174 17 H 3.160269 4.155501 4.763216 4.155463 4.161915 11 12 13 14 15 11 H 0.000000 12 H 1.781187 0.000000 13 P 2.415598 2.415635 0.000000 14 C 3.155953 3.155601 1.817054 0.000000 15 H 2.965697 3.458754 2.418838 1.093268 0.000000 16 H 4.155674 4.155514 2.418828 1.093269 1.780258 17 H 3.459606 2.965555 2.418847 1.093262 1.780268 16 17 16 H 0.000000 17 H 1.780259 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635841 1.594056 0.603437 2 1 0 1.653908 1.745846 0.234728 3 1 0 -0.001028 2.404480 0.238683 4 1 0 0.646119 1.613338 1.696397 5 6 0 -1.698062 -0.249389 0.603197 6 6 0 1.065360 -1.348875 0.595902 7 1 0 -2.081670 -1.204353 0.233969 8 1 0 -1.719364 -0.255492 1.696160 9 1 0 -2.338755 0.558165 0.238791 10 1 0 1.082047 -1.369474 1.688758 11 1 0 0.686007 -2.305719 0.227171 12 1 0 2.083938 -1.201901 0.226650 13 15 0 0.000030 -0.000032 0.007271 14 6 0 -0.003165 0.004244 -1.809775 15 1 0 -0.383608 -0.949974 -2.183895 16 1 0 -0.641086 0.811560 -2.179282 17 1 0 1.013194 0.153791 -2.183769 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3152339 3.3152206 3.2929250 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6375411830 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982530 -0.001616 -0.000269 -0.186099 Ang= -21.45 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826979054 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312386 -0.000160790 0.000295630 2 1 -0.000149432 -0.000095601 -0.000059317 3 1 -0.000152944 0.000100090 0.000047434 4 1 0.000190267 -0.000047769 0.000080716 5 6 -0.000266506 0.000232822 0.000308218 6 6 -0.000266977 -0.000375124 -0.000051268 7 1 -0.000037511 -0.000169769 -0.000064173 8 1 -0.000109527 0.000166133 0.000080735 9 1 0.000144891 -0.000104103 0.000040040 10 1 -0.000105557 -0.000156780 -0.000092025 11 1 -0.000031176 0.000140839 0.000119475 12 1 0.000148239 0.000010616 0.000114519 13 15 0.000321182 0.000453116 -0.000818470 14 6 -0.000034431 -0.000053682 0.000094932 15 1 0.000004860 0.000021258 -0.000035066 16 1 0.000015632 0.000026146 -0.000026811 17 1 0.000016605 0.000012598 -0.000034570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818470 RMS 0.000197342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399032 RMS 0.000172953 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= -4.45D-04 DEPred=-4.22D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 8.4853D-01 2.8084D-01 Trust test= 1.05D+00 RLast= 9.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.04947 0.04947 0.04947 0.06072 Eigenvalues --- 0.06072 0.06588 0.07360 0.07361 0.08713 Eigenvalues --- 0.08713 0.08714 0.08759 0.08759 0.08766 Eigenvalues --- 0.13674 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16017 0.16018 0.17140 0.24473 Eigenvalues --- 0.31846 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32154 0.34428 Eigenvalues --- 0.37230 0.37230 0.37369 0.72203 0.72211 RFO step: Lambda=-2.18685922D-05 EMin= 8.99690411D-03 Quartic linear search produced a step of 0.03756. Iteration 1 RMS(Cart)= 0.00365366 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06616 -0.00004 0.00000 -0.00013 -0.00013 2.06603 R2 2.06615 -0.00003 0.00000 -0.00011 -0.00011 2.06604 R3 2.06581 0.00002 -0.00006 0.00009 0.00002 2.06583 R4 3.43327 -0.00019 0.00076 -0.00048 0.00028 3.43355 R5 2.06615 -0.00004 0.00000 -0.00012 -0.00013 2.06603 R6 2.06583 0.00002 -0.00006 0.00007 0.00000 2.06583 R7 2.06614 -0.00003 0.00000 -0.00011 -0.00011 2.06603 R8 3.43328 -0.00021 0.00076 -0.00051 0.00026 3.43354 R9 2.06581 0.00003 -0.00006 0.00010 0.00003 2.06584 R10 2.06614 -0.00003 0.00000 -0.00011 -0.00011 2.06603 R11 2.06616 -0.00004 0.00000 -0.00013 -0.00013 2.06603 R12 3.43327 -0.00020 0.00076 -0.00048 0.00028 3.43355 R13 3.43373 0.00001 -0.00038 -0.00001 -0.00039 3.43335 R14 2.06598 0.00001 -0.00009 0.00004 -0.00005 2.06593 R15 2.06598 0.00000 -0.00009 0.00004 -0.00005 2.06592 R16 2.06597 0.00001 -0.00009 0.00004 -0.00005 2.06591 A1 1.90389 -0.00022 0.00056 -0.00122 -0.00067 1.90323 A2 1.90282 0.00004 0.00066 0.00005 0.00071 1.90353 A3 1.91454 0.00027 -0.00061 0.00178 0.00116 1.91570 A4 1.90281 0.00004 0.00066 0.00005 0.00071 1.90351 A5 1.91457 0.00027 -0.00061 0.00178 0.00117 1.91573 A6 1.92500 -0.00040 -0.00061 -0.00246 -0.00307 1.92193 A7 1.90278 0.00004 0.00066 0.00008 0.00074 1.90351 A8 1.90388 -0.00022 0.00056 -0.00119 -0.00064 1.90324 A9 1.91456 0.00026 -0.00061 0.00175 0.00114 1.91570 A10 1.90279 0.00004 0.00066 0.00008 0.00074 1.90353 A11 1.92508 -0.00040 -0.00060 -0.00248 -0.00309 1.92199 A12 1.91453 0.00026 -0.00061 0.00176 0.00114 1.91567 A13 1.90282 0.00004 0.00066 0.00004 0.00069 1.90351 A14 1.90279 0.00004 0.00066 0.00006 0.00071 1.90351 A15 1.92499 -0.00039 -0.00060 -0.00243 -0.00304 1.92196 A16 1.90390 -0.00022 0.00056 -0.00122 -0.00067 1.90323 A17 1.91454 0.00027 -0.00061 0.00179 0.00117 1.91571 A18 1.91458 0.00026 -0.00061 0.00175 0.00114 1.91571 A19 1.91759 -0.00019 -0.00032 -0.00224 -0.00257 1.91502 A20 1.91760 -0.00019 -0.00031 -0.00225 -0.00258 1.91502 A21 1.90359 0.00019 0.00032 0.00228 0.00260 1.90620 A22 1.91759 -0.00019 -0.00031 -0.00223 -0.00256 1.91504 A23 1.90359 0.00019 0.00032 0.00228 0.00260 1.90619 A24 1.90368 0.00019 0.00033 0.00226 0.00259 1.90627 A25 1.91852 0.00004 0.00004 0.00023 0.00027 1.91879 A26 1.91851 0.00004 0.00004 0.00021 0.00025 1.91876 A27 1.91854 0.00004 0.00004 0.00022 0.00026 1.91880 A28 1.90267 -0.00004 -0.00004 -0.00022 -0.00026 1.90241 A29 1.90269 -0.00004 -0.00004 -0.00022 -0.00026 1.90243 A30 1.90268 -0.00004 -0.00004 -0.00023 -0.00027 1.90241 D1 -3.13148 -0.00027 -0.00036 -0.00318 -0.00354 -3.13502 D2 1.04003 0.00021 0.00044 0.00244 0.00289 1.04291 D3 -1.04578 -0.00003 0.00004 -0.00035 -0.00032 -1.04610 D4 -1.04053 -0.00021 -0.00044 -0.00248 -0.00291 -1.04345 D5 3.13097 0.00027 0.00036 0.00315 0.00351 3.13448 D6 1.04516 0.00003 -0.00004 0.00035 0.00031 1.04547 D7 1.05559 -0.00024 -0.00040 -0.00283 -0.00323 1.05236 D8 -1.05609 0.00024 0.00040 0.00279 0.00319 -1.05290 D9 3.14129 0.00000 0.00000 0.00000 -0.00001 3.14128 D10 3.13102 0.00027 0.00036 0.00318 0.00354 3.13456 D11 -1.04048 -0.00021 -0.00044 -0.00246 -0.00290 -1.04338 D12 1.04532 0.00003 -0.00004 0.00035 0.00032 1.04564 D13 -1.05603 0.00024 0.00040 0.00283 0.00322 -1.05281 D14 1.05565 -0.00024 -0.00040 -0.00281 -0.00321 1.05244 D15 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D16 1.04010 0.00021 0.00044 0.00248 0.00292 1.04301 D17 -3.13141 -0.00027 -0.00036 -0.00316 -0.00352 -3.13493 D18 -1.04560 -0.00003 0.00004 -0.00034 -0.00030 -1.04591 D19 1.05543 -0.00024 -0.00040 -0.00280 -0.00320 1.05223 D20 -1.05625 0.00024 0.00040 0.00283 0.00323 -1.05301 D21 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D22 -3.13164 -0.00027 -0.00036 -0.00315 -0.00351 -3.13515 D23 1.03987 0.00021 0.00044 0.00249 0.00292 1.04279 D24 -1.04588 -0.00003 0.00004 -0.00034 -0.00030 -1.04618 D25 -1.04068 -0.00021 -0.00044 -0.00246 -0.00290 -1.04357 D26 3.13083 0.00027 0.00036 0.00318 0.00354 3.13437 D27 1.04508 0.00003 -0.00004 0.00035 0.00031 1.04539 D28 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 D29 -1.04740 0.00000 0.00000 -0.00001 -0.00002 -1.04742 D30 1.04699 0.00000 0.00000 -0.00002 -0.00003 1.04696 D31 -1.04742 0.00000 -0.00001 -0.00001 -0.00002 -1.04744 D32 1.04695 0.00000 -0.00001 -0.00001 -0.00001 1.04694 D33 3.14135 0.00000 -0.00001 -0.00002 -0.00002 3.14132 D34 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D35 3.14137 0.00000 -0.00001 0.00000 0.00000 3.14137 D36 -1.04743 0.00000 -0.00001 -0.00001 -0.00001 -1.04744 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.013274 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-1.143875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124858 2.195546 -0.043732 2 1 0 -3.502736 3.221457 -0.040604 3 1 0 -3.502589 1.678895 -0.930127 4 1 0 -3.484540 1.679817 0.850539 5 6 0 -0.681452 0.504726 -0.085034 6 6 0 -0.681768 3.079451 1.398782 7 1 0 0.411589 0.512772 -0.107242 8 1 0 -1.016499 -0.027684 0.809028 9 1 0 -1.052505 -0.016885 -0.971337 10 1 0 -1.017321 2.573058 2.307650 11 1 0 0.411284 3.094322 1.381124 12 1 0 -1.052526 4.107942 1.405445 13 15 0 -1.308130 2.210104 -0.068608 14 6 0 -0.737410 3.071353 -1.563088 15 1 0 0.355388 3.087163 -1.589875 16 1 0 -1.107882 2.557315 -2.453981 17 1 0 -1.108432 4.099700 -1.565384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093295 0.000000 3 H 1.093300 1.780659 0.000000 4 H 1.093191 1.780764 1.780758 0.000000 5 C 2.971669 3.916917 3.170437 3.180164 0.000000 6 C 2.971670 3.170150 3.916938 3.180421 2.971686 7 H 3.916914 4.760604 4.166266 4.178416 1.093296 8 H 3.180429 4.178536 3.481051 3.001418 1.093190 9 H 3.170165 4.166143 2.979980 3.480348 1.093294 10 H 3.180130 3.480230 4.178431 3.001370 3.180526 11 H 3.916926 4.166175 4.760642 4.178491 3.170126 12 H 3.170478 2.980006 4.166290 3.481150 3.916936 13 P 1.816956 2.416590 2.416619 2.421321 1.816951 14 C 2.962328 3.160302 3.160030 3.912631 2.962321 15 H 3.911222 4.159735 4.159624 4.762488 3.163632 16 H 3.163601 3.464216 2.971258 4.163935 3.163364 17 H 3.163416 2.971355 3.463500 4.163941 3.911213 6 7 8 9 10 6 C 0.000000 7 H 3.170391 0.000000 8 H 3.180274 1.780753 0.000000 9 H 3.916912 1.780665 1.780761 0.000000 10 H 1.093193 3.481130 3.001621 4.178612 0.000000 11 H 1.093295 2.979871 3.480342 4.166096 1.780752 12 H 1.093298 4.166185 4.178566 4.760597 1.780754 13 P 1.816955 2.416581 2.421361 2.416556 2.421344 14 C 2.962403 3.160066 3.912652 3.160169 3.912705 15 H 3.163514 2.971338 4.164023 3.464083 4.164053 16 H 3.911263 3.463543 4.163868 2.971163 4.762518 17 H 3.163737 4.159650 4.762518 4.159602 4.164052 11 12 13 14 15 11 H 0.000000 12 H 1.780662 0.000000 13 P 2.416598 2.416599 0.000000 14 C 3.160444 3.160063 1.816849 0.000000 15 H 2.971533 3.463546 2.418839 1.093241 0.000000 16 H 4.159840 4.159648 2.418814 1.093240 1.780050 17 H 3.464423 2.971366 2.418841 1.093234 1.780057 16 17 16 H 0.000000 17 H 1.780044 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 -0.211173 1.701720 0.605276 2 1 0 0.606288 2.327668 0.237523 3 1 0 -1.160524 2.106123 0.244033 4 1 0 -0.209147 1.717609 1.698349 5 6 0 -1.364988 -1.036805 0.607168 6 6 0 1.583546 -0.666763 0.595581 7 1 0 -1.242369 -2.059337 0.240167 8 1 0 -1.374178 -1.048473 1.700256 9 1 0 -2.317667 -0.640018 0.246261 10 1 0 1.603993 -0.674180 1.688558 11 1 0 1.714311 -1.688454 0.229052 12 1 0 2.405885 -0.047576 0.227250 13 15 0 0.000035 -0.000016 0.004595 14 6 0 -0.007421 0.001866 -1.812237 15 1 0 0.119238 -1.017432 -2.186623 16 1 0 -0.956130 0.401062 -2.180707 17 1 0 0.809993 0.623134 -2.187765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3123977 3.3123746 3.2981968 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6345282310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968475 -0.000093 -0.000716 -0.249109 Ang= -28.85 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826998719 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445683 -0.000085472 0.000155432 2 1 -0.000128453 -0.000051314 0.000012110 3 1 -0.000126575 0.000014575 0.000054250 4 1 0.000037716 -0.000012466 0.000029027 5 6 -0.000232861 0.000379449 0.000163043 6 6 -0.000224927 -0.000325195 -0.000240788 7 1 -0.000001860 -0.000142671 0.000012837 8 1 -0.000030010 0.000027650 0.000030374 9 1 0.000060516 -0.000122041 0.000049494 10 1 -0.000029986 -0.000041420 -0.000011200 11 1 -0.000002248 0.000058603 0.000124039 12 1 0.000060232 0.000018116 0.000126023 13 15 0.000174378 0.000291496 -0.000528972 14 6 -0.000007443 -0.000025938 0.000043801 15 1 0.000029896 0.000000932 0.000001987 16 1 -0.000013062 -0.000018314 -0.000024804 17 1 -0.000010995 0.000034011 0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528972 RMS 0.000153185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223835 RMS 0.000112772 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.97D-05 DEPred=-1.14D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9232D-02 Trust test= 1.72D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00900 0.03087 0.04947 0.04947 0.04947 Eigenvalues --- 0.06069 0.06069 0.07334 0.07335 0.08724 Eigenvalues --- 0.08724 0.08724 0.08752 0.08753 0.08767 Eigenvalues --- 0.13375 0.15705 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16024 0.16024 0.16311 0.24459 Eigenvalues --- 0.31816 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32184 0.34169 Eigenvalues --- 0.37230 0.37230 0.37416 0.72206 0.72215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.77184567D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45128 -1.45128 Iteration 1 RMS(Cart)= 0.00581875 RMS(Int)= 0.00002249 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 -0.00019 0.00016 -0.00003 2.06600 R2 2.06604 -0.00001 -0.00016 0.00012 -0.00004 2.06600 R3 2.06583 0.00002 0.00004 0.00009 0.00013 2.06596 R4 3.43355 -0.00022 0.00041 -0.00122 -0.00081 3.43274 R5 2.06603 0.00000 -0.00018 0.00017 -0.00001 2.06602 R6 2.06583 0.00002 0.00000 0.00013 0.00014 2.06597 R7 2.06603 0.00000 -0.00017 0.00016 -0.00001 2.06602 R8 3.43354 -0.00021 0.00037 -0.00113 -0.00076 3.43278 R9 2.06584 0.00002 0.00004 0.00010 0.00014 2.06598 R10 2.06603 0.00000 -0.00016 0.00014 -0.00002 2.06601 R11 2.06603 0.00000 -0.00019 0.00018 -0.00001 2.06602 R12 3.43355 -0.00021 0.00040 -0.00116 -0.00076 3.43279 R13 3.43335 -0.00002 -0.00056 -0.00019 -0.00075 3.43260 R14 2.06593 0.00003 -0.00007 0.00015 0.00007 2.06600 R15 2.06592 0.00003 -0.00008 0.00017 0.00009 2.06602 R16 2.06591 0.00004 -0.00008 0.00019 0.00012 2.06603 A1 1.90323 -0.00014 -0.00097 -0.00018 -0.00116 1.90207 A2 1.90353 -0.00005 0.00103 -0.00136 -0.00032 1.90321 A3 1.91570 0.00019 0.00169 0.00096 0.00264 1.91835 A4 1.90351 -0.00005 0.00103 -0.00133 -0.00030 1.90321 A5 1.91573 0.00019 0.00169 0.00089 0.00259 1.91832 A6 1.92193 -0.00015 -0.00446 0.00098 -0.00347 1.91846 A7 1.90351 -0.00005 0.00107 -0.00142 -0.00035 1.90317 A8 1.90324 -0.00014 -0.00093 -0.00027 -0.00121 1.90203 A9 1.91570 0.00019 0.00165 0.00102 0.00266 1.91836 A10 1.90353 -0.00005 0.00107 -0.00144 -0.00037 1.90316 A11 1.92199 -0.00015 -0.00449 0.00098 -0.00350 1.91848 A12 1.91567 0.00020 0.00165 0.00109 0.00274 1.91841 A13 1.90351 -0.00005 0.00100 -0.00129 -0.00028 1.90323 A14 1.90351 -0.00005 0.00103 -0.00135 -0.00032 1.90319 A15 1.92196 -0.00015 -0.00441 0.00088 -0.00353 1.91843 A16 1.90323 -0.00014 -0.00097 -0.00018 -0.00116 1.90207 A17 1.91571 0.00019 0.00170 0.00090 0.00260 1.91831 A18 1.91571 0.00019 0.00165 0.00102 0.00266 1.91838 A19 1.91502 -0.00012 -0.00373 -0.00047 -0.00424 1.91078 A20 1.91502 -0.00012 -0.00374 -0.00051 -0.00429 1.91072 A21 1.90620 0.00013 0.00378 0.00057 0.00436 1.91056 A22 1.91504 -0.00012 -0.00371 -0.00057 -0.00433 1.91071 A23 1.90619 0.00013 0.00378 0.00057 0.00437 1.91056 A24 1.90627 0.00012 0.00376 0.00042 0.00420 1.91047 A25 1.91879 0.00000 0.00039 -0.00037 0.00001 1.91880 A26 1.91876 0.00000 0.00036 -0.00037 -0.00001 1.91874 A27 1.91880 0.00000 0.00037 -0.00042 -0.00004 1.91875 A28 1.90241 0.00000 -0.00037 0.00043 0.00005 1.90246 A29 1.90243 0.00000 -0.00038 0.00034 -0.00004 1.90239 A30 1.90241 0.00000 -0.00039 0.00042 0.00003 1.90244 D1 -3.13502 -0.00019 -0.00514 -0.00108 -0.00621 -3.14123 D2 1.04291 0.00012 0.00419 0.00024 0.00441 1.04732 D3 -1.04610 -0.00003 -0.00046 -0.00032 -0.00078 -1.04688 D4 -1.04345 -0.00012 -0.00423 -0.00016 -0.00438 -1.04782 D5 3.13448 0.00019 0.00509 0.00116 0.00625 3.14073 D6 1.04547 0.00004 0.00045 0.00060 0.00105 1.04653 D7 1.05236 -0.00015 -0.00469 -0.00062 -0.00530 1.04706 D8 -1.05290 0.00015 0.00464 0.00070 0.00532 -1.04757 D9 3.14128 0.00000 -0.00001 0.00014 0.00013 3.14141 D10 3.13456 0.00019 0.00513 0.00118 0.00630 3.14086 D11 -1.04338 -0.00012 -0.00421 -0.00010 -0.00430 -1.04768 D12 1.04564 0.00003 0.00046 0.00042 0.00088 1.04652 D13 -1.05281 0.00016 0.00468 0.00068 0.00535 -1.04745 D14 1.05244 -0.00015 -0.00466 -0.00059 -0.00525 1.04719 D15 3.14146 0.00000 0.00000 -0.00008 -0.00007 3.14139 D16 1.04301 0.00012 0.00424 0.00020 0.00443 1.04744 D17 -3.13493 -0.00018 -0.00511 -0.00108 -0.00617 -3.14110 D18 -1.04591 -0.00004 -0.00044 -0.00056 -0.00100 -1.04690 D19 1.05223 -0.00015 -0.00464 -0.00065 -0.00528 1.04695 D20 -1.05301 0.00015 0.00469 0.00061 0.00529 -1.04772 D21 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D22 -3.13515 -0.00019 -0.00509 -0.00112 -0.00621 -3.14135 D23 1.04279 0.00012 0.00424 0.00013 0.00436 1.04716 D24 -1.04618 -0.00003 -0.00043 -0.00048 -0.00092 -1.04710 D25 -1.04357 -0.00012 -0.00420 -0.00016 -0.00435 -1.04793 D26 3.13437 0.00019 0.00513 0.00109 0.00622 3.14059 D27 1.04539 0.00003 0.00045 0.00048 0.00094 1.04633 D28 3.14139 0.00000 -0.00003 -0.00010 -0.00013 3.14126 D29 -1.04742 0.00000 -0.00002 -0.00004 -0.00006 -1.04748 D30 1.04696 0.00000 -0.00004 -0.00002 -0.00006 1.04691 D31 -1.04744 0.00000 -0.00003 0.00002 -0.00001 -1.04744 D32 1.04694 0.00000 -0.00002 0.00008 0.00006 1.04700 D33 3.14132 0.00000 -0.00004 0.00010 0.00007 3.14139 D34 1.04699 0.00000 -0.00001 -0.00008 -0.00009 1.04690 D35 3.14137 0.00000 0.00000 -0.00002 -0.00002 3.14134 D36 -1.04744 0.00000 -0.00002 0.00000 -0.00001 -1.04745 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.020198 0.001800 NO RMS Displacement 0.005835 0.001200 NO Predicted change in Energy=-1.207750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122206 2.194861 -0.042530 2 1 0 -3.504940 3.218944 -0.037042 3 1 0 -3.504796 1.676999 -0.926104 4 1 0 -3.473852 1.677774 0.854230 5 6 0 -0.683021 0.506939 -0.083751 6 6 0 -0.683318 3.077218 1.397388 7 1 0 0.410087 0.509737 -0.103580 8 1 0 -1.022183 -0.018456 0.812994 9 1 0 -1.053310 -0.019823 -0.967317 10 1 0 -1.022963 2.565004 2.301551 11 1 0 0.409792 3.092672 1.385360 12 1 0 -1.053378 4.105902 1.409768 13 15 0 -1.306048 2.213281 -0.074240 14 6 0 -0.735393 3.074434 -1.568318 15 1 0 0.357445 3.090316 -1.595039 16 1 0 -1.105850 2.560417 -2.459291 17 1 0 -1.106455 4.102834 -1.570523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.779895 0.000000 4 H 1.093257 1.780600 1.780603 0.000000 5 C 2.966548 3.914126 3.168756 3.168501 0.000000 6 C 2.966495 3.168473 3.914073 3.168681 2.966497 7 H 3.914137 4.761477 4.167177 4.167337 1.093292 8 H 3.168721 4.167421 3.473097 2.981540 1.093262 9 H 3.168657 4.167194 2.981726 3.472591 1.093288 10 H 3.168366 3.472299 4.167231 2.981405 3.168732 11 H 3.914070 4.167048 4.761407 4.167340 3.168366 12 H 3.168801 2.981628 4.167172 3.473201 3.914115 13 P 1.816528 2.418236 2.418215 2.418305 1.816551 14 C 2.966236 3.167977 3.167785 3.913893 2.966262 15 H 3.914090 4.166763 4.166755 4.761620 3.168658 16 H 3.168605 3.472259 2.980945 4.167243 3.168397 17 H 3.168339 2.980864 3.471598 4.167122 3.914108 6 7 8 9 10 6 C 0.000000 7 H 3.168659 0.000000 8 H 3.168524 1.780588 0.000000 9 H 3.914126 1.779889 1.780583 0.000000 10 H 1.093267 3.473099 2.981623 4.167463 0.000000 11 H 1.093285 2.981358 3.472358 4.166938 1.780625 12 H 1.093292 4.167056 4.167426 4.761526 1.780609 13 P 1.816554 2.418273 2.418350 2.418308 2.418312 14 C 2.966164 3.167847 3.913932 3.168075 3.913835 15 H 3.168277 2.981041 4.167308 3.472351 4.167121 16 H 3.914024 3.471703 4.167185 2.981003 4.761566 17 H 3.168505 4.166793 4.761647 4.166890 4.167115 11 12 13 14 15 11 H 0.000000 12 H 1.779914 0.000000 13 P 2.418236 2.418292 0.000000 14 C 3.167964 3.167655 1.816453 0.000000 15 H 2.980860 3.471412 2.418518 1.093280 0.000000 16 H 4.166750 4.166640 2.418480 1.093291 1.780156 17 H 3.472272 2.980765 2.418493 1.093297 1.780112 16 17 16 H 0.000000 17 H 1.780157 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 1.255974 1.201248 0.528754 2 1 0 2.255582 0.812112 0.317523 3 1 0 1.120068 2.143213 -0.009291 4 1 0 1.165027 1.387222 1.602232 5 6 0 -1.655334 0.658325 0.355767 6 6 0 0.237472 -1.560107 0.899783 7 1 0 -2.417242 -0.059154 0.039528 8 1 0 -1.760937 0.841233 1.428435 9 1 0 -1.806191 1.597704 -0.182832 10 1 0 0.141905 -1.388185 1.975210 11 1 0 -0.515099 -2.288721 0.586684 12 1 0 1.231776 -1.963358 0.689938 13 15 0 -0.000014 0.000063 0.000150 14 6 0 0.161879 -0.299485 -1.784104 15 1 0 -0.590741 -1.022120 -2.110635 16 1 0 0.019976 0.635095 -2.333384 17 1 0 1.156139 -0.695873 -2.006860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088126 3.3087409 3.3083911 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6680780902 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.875183 0.052901 0.080334 0.474134 Ang= 57.87 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827010414 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117661 0.000036334 -0.000074798 2 1 -0.000011135 0.000005045 0.000059103 3 1 -0.000016376 -0.000054860 0.000026501 4 1 -0.000046492 0.000006341 -0.000009842 5 6 -0.000002522 0.000128715 -0.000061849 6 6 -0.000012864 0.000002694 -0.000131776 7 1 0.000003286 -0.000007537 0.000059080 8 1 0.000020231 -0.000030477 -0.000009481 9 1 -0.000045119 -0.000026811 0.000028617 10 1 0.000026271 0.000034104 0.000031707 11 1 0.000007698 -0.000045037 0.000044070 12 1 -0.000043300 -0.000016837 0.000034522 13 15 0.000020175 -0.000008106 -0.000024291 14 6 -0.000005508 0.000010871 -0.000016529 15 1 0.000009254 -0.000017529 0.000019818 16 1 -0.000007954 -0.000013101 0.000006668 17 1 -0.000013307 -0.000003808 0.000018480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131776 RMS 0.000042124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068373 RMS 0.000022933 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.17D-05 DEPred=-1.21D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0401D-02 Trust test= 9.68D-01 RLast= 2.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00900 0.03036 0.04947 0.04947 0.04947 Eigenvalues --- 0.06069 0.06069 0.07290 0.07291 0.08673 Eigenvalues --- 0.08732 0.08732 0.08733 0.08735 0.08735 Eigenvalues --- 0.12006 0.15768 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16035 0.16672 0.24582 Eigenvalues --- 0.31815 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31928 0.32212 0.34032 Eigenvalues --- 0.37230 0.37231 0.37380 0.72206 0.72217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.18592202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26861 -0.69026 0.42165 Iteration 1 RMS(Cart)= 0.00019096 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 0.00005 -0.00001 0.00004 2.06604 R2 2.06600 0.00001 0.00004 0.00001 0.00004 2.06604 R3 2.06596 0.00000 0.00002 0.00001 0.00003 2.06599 R4 3.43274 -0.00004 -0.00034 0.00005 -0.00029 3.43245 R5 2.06602 0.00000 0.00005 -0.00004 0.00001 2.06603 R6 2.06597 0.00000 0.00004 -0.00002 0.00001 2.06598 R7 2.06602 0.00001 0.00005 -0.00002 0.00003 2.06604 R8 3.43278 -0.00007 -0.00031 -0.00002 -0.00033 3.43245 R9 2.06598 0.00000 0.00002 0.00000 0.00003 2.06600 R10 2.06601 0.00001 0.00004 -0.00001 0.00003 2.06604 R11 2.06602 0.00000 0.00005 -0.00006 -0.00001 2.06602 R12 3.43279 -0.00004 -0.00032 0.00004 -0.00028 3.43251 R13 3.43260 -0.00004 -0.00004 -0.00013 -0.00017 3.43243 R14 2.06600 0.00001 0.00004 -0.00002 0.00002 2.06602 R15 2.06602 0.00000 0.00005 -0.00005 0.00000 2.06602 R16 2.06603 0.00000 0.00005 -0.00005 0.00000 2.06603 A1 1.90207 0.00002 -0.00003 0.00028 0.00025 1.90232 A2 1.90321 -0.00005 -0.00039 -0.00010 -0.00048 1.90272 A3 1.91835 0.00001 0.00022 -0.00004 0.00018 1.91853 A4 1.90321 -0.00005 -0.00038 -0.00011 -0.00049 1.90272 A5 1.91832 0.00002 0.00020 0.00008 0.00028 1.91860 A6 1.91846 0.00005 0.00036 -0.00011 0.00025 1.91871 A7 1.90317 -0.00004 -0.00040 -0.00003 -0.00043 1.90274 A8 1.90203 0.00002 -0.00005 0.00034 0.00028 1.90232 A9 1.91836 0.00001 0.00024 -0.00004 0.00020 1.91856 A10 1.90316 -0.00004 -0.00041 -0.00001 -0.00042 1.90275 A11 1.91848 0.00004 0.00036 -0.00020 0.00017 1.91865 A12 1.91841 0.00001 0.00026 -0.00007 0.00019 1.91859 A13 1.90323 -0.00005 -0.00037 -0.00017 -0.00053 1.90269 A14 1.90319 -0.00005 -0.00039 -0.00008 -0.00047 1.90272 A15 1.91843 0.00006 0.00033 0.00000 0.00033 1.91876 A16 1.90207 0.00002 -0.00003 0.00029 0.00026 1.90233 A17 1.91831 0.00001 0.00020 0.00005 0.00025 1.91857 A18 1.91838 0.00000 0.00024 -0.00008 0.00015 1.91853 A19 1.91078 0.00000 -0.00006 -0.00002 -0.00006 1.91072 A20 1.91072 0.00000 -0.00007 -0.00003 -0.00009 1.91064 A21 1.91056 0.00000 0.00007 -0.00002 0.00005 1.91060 A22 1.91071 -0.00001 -0.00009 -0.00002 -0.00010 1.91061 A23 1.91056 0.00001 0.00008 0.00003 0.00010 1.91066 A24 1.91047 0.00001 0.00004 0.00007 0.00010 1.91057 A25 1.91880 -0.00003 -0.00011 -0.00011 -0.00022 1.91858 A26 1.91874 -0.00001 -0.00011 0.00002 -0.00009 1.91866 A27 1.91875 -0.00003 -0.00012 -0.00006 -0.00018 1.91857 A28 1.90246 0.00002 0.00012 0.00002 0.00014 1.90260 A29 1.90239 0.00003 0.00010 0.00011 0.00021 1.90260 A30 1.90244 0.00002 0.00012 0.00002 0.00014 1.90259 D1 -3.14123 -0.00003 -0.00018 -0.00024 -0.00042 3.14154 D2 1.04732 -0.00002 -0.00003 -0.00018 -0.00021 1.04712 D3 -1.04688 -0.00002 -0.00008 -0.00023 -0.00031 -1.04718 D4 -1.04782 0.00001 0.00005 0.00013 0.00018 -1.04764 D5 3.14073 0.00002 0.00020 0.00019 0.00039 3.14112 D6 1.04653 0.00002 0.00015 0.00014 0.00030 1.04682 D7 1.04706 0.00000 -0.00006 -0.00003 -0.00009 1.04697 D8 -1.04757 0.00001 0.00008 0.00003 0.00012 -1.04745 D9 3.14141 0.00000 0.00004 -0.00002 0.00002 3.14143 D10 3.14086 0.00002 0.00020 0.00017 0.00038 3.14124 D11 -1.04768 0.00001 0.00007 0.00010 0.00017 -1.04751 D12 1.04652 0.00002 0.00010 0.00019 0.00030 1.04681 D13 -1.04745 0.00000 0.00008 -0.00001 0.00007 -1.04738 D14 1.04719 -0.00001 -0.00006 -0.00007 -0.00013 1.04706 D15 3.14139 0.00000 -0.00002 0.00002 -0.00001 3.14138 D16 1.04744 -0.00002 -0.00004 -0.00018 -0.00022 1.04723 D17 -3.14110 -0.00003 -0.00018 -0.00025 -0.00042 -3.14152 D18 -1.04690 -0.00002 -0.00014 -0.00016 -0.00030 -1.04720 D19 1.04695 0.00000 -0.00007 -0.00001 -0.00008 1.04687 D20 -1.04772 0.00000 0.00006 0.00005 0.00011 -1.04762 D21 3.14121 0.00000 0.00000 -0.00002 -0.00002 3.14119 D22 -3.14135 -0.00002 -0.00019 -0.00019 -0.00038 3.14145 D23 1.04716 -0.00002 -0.00006 -0.00013 -0.00019 1.04697 D24 -1.04710 -0.00002 -0.00012 -0.00020 -0.00032 -1.04741 D25 -1.04793 0.00002 0.00005 0.00014 0.00019 -1.04773 D26 3.14059 0.00002 0.00018 0.00020 0.00038 3.14097 D27 1.04633 0.00002 0.00012 0.00014 0.00026 1.04658 D28 3.14126 0.00000 -0.00003 0.00012 0.00009 3.14135 D29 -1.04748 0.00000 -0.00001 0.00008 0.00007 -1.04741 D30 1.04691 0.00000 0.00000 0.00009 0.00008 1.04699 D31 -1.04744 0.00000 0.00001 0.00010 0.00011 -1.04734 D32 1.04700 0.00000 0.00002 0.00007 0.00009 1.04709 D33 3.14139 0.00000 0.00003 0.00007 0.00010 3.14148 D34 1.04690 0.00000 -0.00002 0.00013 0.00011 1.04701 D35 3.14134 0.00000 -0.00001 0.00010 0.00009 3.14144 D36 -1.04745 0.00000 0.00000 0.00010 0.00010 -1.04735 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.659893D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8165 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8166 -DE/DX = -0.0001 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,13) 1.8166 -DE/DX = 0.0 ! ! R13 R(13,14) 1.8165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9805 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0457 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.046 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9116 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.9195 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.0434 -DE/DX = 0.0 ! ! A8 A(7,5,9) 108.9784 -DE/DX = 0.0 ! ! A9 A(7,5,13) 109.9138 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0432 -DE/DX = 0.0 ! ! A11 A(8,5,13) 109.921 -DE/DX = 0.0 ! ! A12 A(9,5,13) 109.9166 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0468 -DE/DX = -0.0001 ! ! A14 A(10,6,12) 109.0448 -DE/DX = 0.0 ! ! A15 A(10,6,13) 109.9178 -DE/DX = 0.0001 ! ! A16 A(11,6,12) 108.9808 -DE/DX = 0.0 ! ! A17 A(11,6,13) 109.9112 -DE/DX = 0.0 ! ! A18 A(12,6,13) 109.915 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4795 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.4764 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4668 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4756 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4672 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4618 -DE/DX = 0.0 ! ! A25 A(13,14,15) 109.9392 -DE/DX = 0.0 ! ! A26 A(13,14,16) 109.9359 -DE/DX = 0.0 ! ! A27 A(13,14,17) 109.9364 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0031 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.9987 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.002 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 180.0208 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.0073 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.9817 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.0359 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 179.9505 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 59.9616 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9921 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -60.0214 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.9896 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) 179.9582 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -60.0277 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 59.961 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -60.0146 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 59.9995 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) 179.9882 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 60.0141 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) -179.9718 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -59.9832 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9859 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.03 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) 179.978 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) 180.0137 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9977 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -59.9943 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0418 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) 179.9423 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9503 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 179.981 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.0163 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9833 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0141 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9887 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 179.9883 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.983 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) 179.9858 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122206 2.194861 -0.042530 2 1 0 -3.504940 3.218944 -0.037042 3 1 0 -3.504796 1.676999 -0.926104 4 1 0 -3.473852 1.677774 0.854230 5 6 0 -0.683021 0.506939 -0.083751 6 6 0 -0.683318 3.077218 1.397388 7 1 0 0.410087 0.509737 -0.103580 8 1 0 -1.022183 -0.018456 0.812994 9 1 0 -1.053310 -0.019823 -0.967317 10 1 0 -1.022963 2.565004 2.301551 11 1 0 0.409792 3.092672 1.385360 12 1 0 -1.053378 4.105902 1.409768 13 15 0 -1.306048 2.213281 -0.074240 14 6 0 -0.735393 3.074434 -1.568318 15 1 0 0.357445 3.090316 -1.595039 16 1 0 -1.105850 2.560417 -2.459291 17 1 0 -1.106455 4.102834 -1.570523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.779895 0.000000 4 H 1.093257 1.780600 1.780603 0.000000 5 C 2.966548 3.914126 3.168756 3.168501 0.000000 6 C 2.966495 3.168473 3.914073 3.168681 2.966497 7 H 3.914137 4.761477 4.167177 4.167337 1.093292 8 H 3.168721 4.167421 3.473097 2.981540 1.093262 9 H 3.168657 4.167194 2.981726 3.472591 1.093288 10 H 3.168366 3.472299 4.167231 2.981405 3.168732 11 H 3.914070 4.167048 4.761407 4.167340 3.168366 12 H 3.168801 2.981628 4.167172 3.473201 3.914115 13 P 1.816528 2.418236 2.418215 2.418305 1.816551 14 C 2.966236 3.167977 3.167785 3.913893 2.966262 15 H 3.914090 4.166763 4.166755 4.761620 3.168658 16 H 3.168605 3.472259 2.980945 4.167243 3.168397 17 H 3.168339 2.980864 3.471598 4.167122 3.914108 6 7 8 9 10 6 C 0.000000 7 H 3.168659 0.000000 8 H 3.168524 1.780588 0.000000 9 H 3.914126 1.779889 1.780583 0.000000 10 H 1.093267 3.473099 2.981623 4.167463 0.000000 11 H 1.093285 2.981358 3.472358 4.166938 1.780625 12 H 1.093292 4.167056 4.167426 4.761526 1.780609 13 P 1.816554 2.418273 2.418350 2.418308 2.418312 14 C 2.966164 3.167847 3.913932 3.168075 3.913835 15 H 3.168277 2.981041 4.167308 3.472351 4.167121 16 H 3.914024 3.471703 4.167185 2.981003 4.761566 17 H 3.168505 4.166793 4.761647 4.166890 4.167115 11 12 13 14 15 11 H 0.000000 12 H 1.779914 0.000000 13 P 2.418236 2.418292 0.000000 14 C 3.167964 3.167655 1.816453 0.000000 15 H 2.980860 3.471412 2.418518 1.093280 0.000000 16 H 4.166750 4.166640 2.418480 1.093291 1.780156 17 H 3.472272 2.980765 2.418493 1.093297 1.780112 16 17 16 H 0.000000 17 H 1.780157 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 1.255974 1.201248 0.528754 2 1 0 2.255582 0.812112 0.317523 3 1 0 1.120068 2.143213 -0.009291 4 1 0 1.165027 1.387222 1.602232 5 6 0 -1.655334 0.658325 0.355767 6 6 0 0.237472 -1.560107 0.899783 7 1 0 -2.417242 -0.059154 0.039528 8 1 0 -1.760937 0.841233 1.428435 9 1 0 -1.806191 1.597704 -0.182832 10 1 0 0.141905 -1.388185 1.975210 11 1 0 -0.515099 -2.288721 0.586684 12 1 0 1.231776 -1.963358 0.689938 13 15 0 -0.000014 0.000063 0.000150 14 6 0 0.161879 -0.299485 -1.784104 15 1 0 -0.590741 -1.022120 -2.110635 16 1 0 0.019976 0.635095 -2.333384 17 1 0 1.156139 -0.695873 -2.006860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088126 3.3087409 3.3083911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99272 Alpha occ. eigenvalues -- -0.89086 -0.89085 -0.89084 -0.73299 -0.63381 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60227 -0.60227 -0.57881 Alpha occ. eigenvalues -- -0.57881 -0.57872 -0.53929 -0.53925 -0.53924 Alpha virt. eigenvalues -- -0.11006 -0.11005 -0.11004 -0.10154 -0.05108 Alpha virt. eigenvalues -- -0.04126 -0.04125 -0.03825 -0.03825 -0.03824 Alpha virt. eigenvalues -- 0.00633 0.00633 0.00641 0.02554 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19723 0.19723 0.19724 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29678 0.43574 0.43575 0.43579 Alpha virt. eigenvalues -- 0.46732 0.46733 0.46738 0.47398 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57663 0.57694 0.57697 0.68540 Alpha virt. eigenvalues -- 0.68541 0.68560 0.69738 0.69740 0.69741 Alpha virt. eigenvalues -- 0.71106 0.71608 0.71609 0.71621 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81614 0.81615 1.09567 Alpha virt. eigenvalues -- 1.09569 1.09571 1.22820 1.22820 1.22837 Alpha virt. eigenvalues -- 1.23841 1.30723 1.30724 1.50560 1.50583 Alpha virt. eigenvalues -- 1.50588 1.75105 1.85223 1.85223 1.85239 Alpha virt. eigenvalues -- 1.85326 1.87424 1.87425 1.87984 1.88009 Alpha virt. eigenvalues -- 1.88010 1.93268 1.93270 1.93271 1.96531 Alpha virt. eigenvalues -- 1.96534 1.96535 2.14678 2.14692 2.14695 Alpha virt. eigenvalues -- 2.19098 2.19099 2.19144 2.19417 2.19417 Alpha virt. eigenvalues -- 2.41951 2.47482 2.47485 2.47519 2.61139 Alpha virt. eigenvalues -- 2.61140 2.65348 2.65380 2.65382 2.67377 Alpha virt. eigenvalues -- 2.67378 2.67410 2.95831 3.00658 3.00661 Alpha virt. eigenvalues -- 3.00663 3.22448 3.22464 3.22465 3.24332 Alpha virt. eigenvalues -- 3.24333 3.25154 3.25155 3.25161 3.34971 Alpha virt. eigenvalues -- 4.26250 4.27341 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -10.37613 -10.37613 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1 1 C 1S -0.10916 -0.00193 -0.00197 -0.00485 0.00001 2 2S 0.84994 0.06645 0.06860 0.16881 -0.00015 3 2PX 0.23248 -0.17778 0.34481 -0.06971 0.31940 4 2PY 0.21774 -0.02540 -0.37451 0.16264 -0.31744 5 2PZ 0.10216 0.48102 0.03228 -0.20272 -0.03766 6 3S 0.73308 -0.04534 -0.04721 -0.11614 0.00001 7 3PX 0.32931 -0.09701 0.27941 0.02873 0.19295 8 3PY 0.29836 0.01107 -0.23813 0.19201 -0.19137 9 3PZ 0.15476 0.35826 0.03663 -0.11237 -0.02375 10 4XX -0.22186 -0.32163 0.51613 -0.14351 0.50272 11 4YY -0.19998 -0.30285 -0.35279 0.20496 -0.25293 12 4ZZ 0.06787 0.57853 -0.21074 -0.17810 -0.24967 13 4XY -0.38664 0.16045 -0.18515 -0.02153 -0.17177 14 4XZ -0.16694 -0.02529 -0.17146 0.06490 -0.13790 15 4YZ -0.15843 0.27313 0.30878 -0.24743 0.22675 16 2 H 1S -0.26698 0.23669 -0.41401 0.08844 -0.36286 17 2S -0.42598 0.15488 -0.30095 0.03397 -0.27900 18 3PX 0.57281 -0.30497 0.55971 -0.09295 0.51111 19 3PY -0.23099 0.11375 -0.21753 0.01564 -0.19927 20 3PZ -0.13220 0.05047 -0.12340 0.01672 -0.10666 21 3 H 1S 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0.28861 0.31178 0.26313 82 2S 0.22847 0.15404 0.18322 0.24201 0.20279 83 3PX 0.21555 0.22797 0.26125 0.33411 0.27682 84 3PY 0.22849 0.22035 0.27563 0.31347 0.27083 85 3PZ 0.07722 0.08019 0.10886 0.14522 0.11801 86 12 H 1S 0.16346 0.23273 -0.37228 -0.20681 0.10459 87 2S 0.24309 0.15278 -0.27919 -0.12083 0.08096 88 3PX -0.33172 -0.29707 0.51104 0.23970 -0.14461 89 3PY 0.13058 0.12115 -0.20344 -0.11654 0.06134 90 3PZ 0.09908 0.04850 -0.11410 -0.04692 0.03407 91 13 P 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S -0.00008 0.00000 0.00000 0.00000 0.00001 93 2PX -0.01689 0.00045 -0.00437 -0.00236 0.00000 94 2PY -0.02083 -0.00089 0.00226 -0.00435 0.00000 95 2PZ -0.00220 -0.00488 -0.00081 0.00058 0.00000 96 3S 0.00041 0.00017 0.00001 0.00006 -0.00005 97 3PX 0.07850 -0.00115 0.01124 0.00607 -0.00001 98 3PY 0.09683 0.00228 -0.00580 0.01121 0.00002 99 3PZ 0.01023 0.01254 0.00209 -0.00148 -0.00001 100 4S 0.00065 -0.00060 0.00000 -0.00006 -0.00003 101 4PX 0.25524 -0.00153 0.01496 0.00805 0.00015 102 4PY 0.31478 0.00293 -0.00773 0.01490 -0.00033 103 4PZ 0.03335 0.01610 0.00280 -0.00191 0.00012 104 5XX 0.04323 0.04086 -0.05508 0.02687 0.00119 105 5YY -0.00337 0.03726 0.04297 -0.01738 -0.00192 106 5ZZ -0.04050 -0.07824 0.01211 -0.00956 0.00080 107 5XY 0.13353 0.00247 0.04323 0.05644 0.00057 108 5XZ 0.04972 0.01246 0.02947 0.01606 0.00107 109 5YZ 0.08340 -0.02230 -0.02649 0.05103 -0.00190 110 14 C 1S 0.01706 0.00555 0.00004 -0.00006 0.00000 111 2S -0.13276 -0.19374 -0.00143 0.00228 0.00001 112 2PX -0.02113 -0.00029 0.47927 0.25730 -0.18066 113 2PY -0.01067 0.00743 -0.24798 0.47825 0.39915 114 2PZ 0.05319 -0.00082 0.08515 -0.05691 -0.08340 115 3S -0.11477 0.13344 0.00091 -0.00160 0.00004 116 3PX -0.06704 -0.01182 0.34384 0.18473 -0.10833 117 3PY -0.05846 0.02683 -0.17780 0.34298 0.23931 118 3PZ 0.07861 0.12768 0.06201 -0.04236 -0.04997 119 4XX -0.01944 0.02055 0.48079 -0.23694 -0.42577 120 4YY -0.01190 0.03197 -0.36924 0.14458 0.30648 121 4ZZ 0.08656 0.08129 -0.11058 0.09075 0.11927 122 4XY 0.00707 -0.00414 -0.37518 -0.48890 -0.00111 123 4XZ 0.00778 -0.00549 -0.25928 -0.14268 0.09830 124 4YZ 0.04573 0.00349 0.23043 -0.44437 -0.37485 125 15 H 1S 0.01121 -0.00762 0.18093 0.45033 0.10062 126 2S 0.05559 0.02646 0.12683 0.31474 0.07727 127 3PX 0.03130 0.02624 0.17187 0.44946 0.10360 128 3PY 0.04463 0.01977 0.18230 0.42638 0.10631 129 3PZ 0.04576 -0.00994 0.07802 0.20087 0.04543 130 16 H 1S 0.06105 -0.01827 0.29954 -0.38176 -0.35719 131 2S 0.07357 0.01905 0.20986 -0.26753 -0.27422 132 3PX 0.04158 0.00442 0.04559 -0.07912 -0.07272 133 3PY -0.10883 -0.02049 -0.37099 0.46899 0.47051 134 3PZ 0.04347 -0.01063 0.22043 -0.28217 -0.27684 135 17 H 1S 0.05223 -0.00922 -0.48066 -0.06810 0.25656 136 2S 0.07042 0.02534 -0.33613 -0.04798 0.19697 137 3PX -0.09355 -0.02818 0.63156 0.08540 -0.35844 138 3PY 0.06591 0.00837 -0.25064 -0.04813 0.14691 139 3PZ 0.00696 -0.01378 -0.14784 -0.01914 0.08018 131 132 133 134 135 V V V V V Eigenvalues -- 3.24333 3.25154 3.25155 3.25161 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0.22201 -0.18029 -0.40977 0.06618 82 2S 0.20503 0.20747 -0.16768 -0.38176 0.04750 83 3PX 0.28507 0.24630 -0.17352 -0.38140 0.06251 84 3PY 0.27330 0.19673 -0.17450 -0.40261 0.02853 85 3PZ 0.11532 0.05083 -0.07319 -0.18055 0.04022 86 12 H 1S -0.35991 0.27039 0.12262 0.40186 0.06620 87 2S -0.27676 0.25243 0.11377 0.37441 0.04753 88 3PX 0.50463 -0.36589 -0.15317 -0.50762 -0.07275 89 3PY -0.20391 0.12177 0.07373 0.23157 0.00337 90 3PZ -0.10507 0.03312 0.04323 0.12655 0.03223 91 13 P 1S 0.00000 0.00000 0.00000 0.00000 0.16242 92 2S -0.00001 0.00000 0.00002 -0.00001 -0.63319 93 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 94 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 96 3S 0.00015 0.00005 -0.00015 0.00005 7.05327 97 3PX -0.00002 -0.00002 0.00007 0.00000 -0.00002 98 3PY -0.00001 -0.00007 -0.00001 0.00000 0.00001 99 3PZ 0.00000 0.00000 0.00001 -0.00003 0.00004 100 4S -0.00006 0.00000 -0.00002 0.00000 -1.27194 101 4PX 0.00041 -0.00037 -0.00039 0.00004 0.00003 102 4PY 0.00020 0.00042 -0.00034 -0.00013 -0.00006 103 4PZ 0.00005 -0.00006 0.00003 -0.00019 -0.00026 104 5XX -0.00028 -0.00008 0.00005 -0.00005 -2.98891 105 5YY 0.00007 0.00004 0.00009 -0.00001 -2.98890 106 5ZZ 0.00004 -0.00002 0.00006 -0.00001 -2.98882 107 5XY -0.00125 -0.00003 0.00007 0.00001 -0.00001 108 5XZ 0.00255 -0.00002 -0.00004 0.00001 -0.00001 109 5YZ 0.00092 0.00003 -0.00001 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.03109 111 2S 0.00004 0.00002 -0.00006 0.00005 -0.04327 112 2PX -0.40590 0.14899 0.50252 -0.00897 -0.00579 113 2PY -0.18495 -0.49523 0.15541 0.00684 0.01076 114 2PZ -0.00581 0.09665 0.01954 -0.00198 0.06401 115 3S 0.00004 0.00001 -0.00001 -0.00002 0.18737 116 3PX -0.24334 0.16729 0.56376 -0.01005 -0.01972 117 3PY -0.11082 -0.55569 0.17431 0.00768 0.03653 118 3PZ -0.00347 0.10844 0.02192 -0.00228 0.21743 119 4XX -0.08796 0.50188 0.17481 -0.01111 -0.18986 120 4YY 0.09139 -0.35505 -0.15972 0.00832 -0.18295 121 4ZZ -0.00344 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0.02586 25 3PZ -0.09532 -0.00882 0.16808 -0.00381 26 4 H 1S -0.11575 0.00129 0.22046 0.00631 27 2S 0.01801 -0.15630 -0.23438 0.01258 28 3PX -0.01292 0.02207 0.04920 0.01326 29 3PY 0.03675 0.01998 -0.03215 -0.02048 30 3PZ 0.19460 0.01984 -0.30550 -0.00725 31 5 C 1S 0.25183 0.24779 0.12701 0.32593 32 2S -1.25150 -1.33764 -0.68556 -1.75931 33 2PX -0.07377 -0.05888 -0.02978 -0.07744 34 2PY 0.02933 0.02356 0.01276 0.03030 35 2PZ 0.01580 0.01176 0.00682 0.01698 36 3S -1.65960 -1.23140 -0.63180 -1.62049 37 3PX -0.49908 -0.16735 -0.12093 -0.22346 38 3PY 0.19851 0.05379 -0.02642 0.12766 39 3PZ 0.10732 0.09994 -0.01004 0.01365 40 4XX 0.89565 0.92812 0.49228 1.22180 41 4YY 1.05527 1.05040 0.53186 1.39663 42 4ZZ 1.07685 1.08154 0.54434 1.40650 43 4XY 0.08706 0.07192 0.04964 0.08049 44 4XZ 0.04713 0.02208 0.02546 0.05707 45 4YZ -0.01868 -0.00728 -0.01097 -0.02339 46 6 C 1S 0.25167 0.16177 0.14732 -0.36874 47 2S -1.25063 -0.87334 -0.79514 1.99039 48 2PX 0.01058 0.00599 0.00571 -0.01207 49 2PY 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3PY 0.00000 -0.00004 0.00000 0.00000 0.00001 139 3PZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 126 127 128 129 130 126 2S 0.09546 127 3PX 0.00000 0.00030 128 3PY 0.00000 0.00000 0.00029 129 3PZ 0.00000 0.00000 0.00000 0.00023 130 16 H 1S -0.00390 0.00000 0.00009 0.00001 0.20911 131 2S -0.00886 -0.00003 0.00021 0.00003 0.08934 132 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00016 0.00000 0.00001 0.00000 0.00000 134 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00390 0.00010 0.00000 0.00000 -0.00032 136 2S -0.00886 0.00025 -0.00003 -0.00001 -0.00390 137 3PX 0.00016 0.00001 0.00000 0.00000 0.00002 138 3PY 0.00005 0.00000 0.00000 0.00000 0.00007 139 3PZ 0.00001 0.00000 0.00000 0.00000 0.00001 131 132 133 134 135 131 2S 0.09547 132 3PX 0.00000 0.00013 133 3PY 0.00000 0.00000 0.00039 134 3PZ 0.00000 0.00000 0.00000 0.00029 135 17 H 1S -0.00390 0.00006 0.00004 0.00000 0.20911 136 2S -0.00886 0.00019 0.00005 -0.00003 0.08934 137 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00019 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09547 137 3PX 0.00000 0.00043 138 3PY 0.00000 0.00000 0.00018 139 3PZ 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.69987 4 2PY 0.70316 5 2PZ 0.73159 6 3S 0.69087 7 3PX 0.32806 8 3PY 0.33182 9 3PZ 0.36437 10 4XX -0.00736 11 4YY -0.00867 12 4ZZ -0.00751 13 4XY 0.00565 14 4XZ 0.00199 15 4YZ 0.00443 16 2 H 1S 0.51538 17 2S 0.27858 18 3PX 0.00740 19 3PY 0.00298 20 3PZ 0.00244 21 3 H 1S 0.51538 22 2S 0.27858 23 3PX 0.00247 24 3PY 0.00683 25 3PZ 0.00353 26 4 H 1S 0.51539 27 2S 0.27856 28 3PX 0.00243 29 3PY 0.00263 30 3PZ 0.00776 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.67147 34 2PY 0.72781 35 2PZ 0.73532 36 3S 0.69088 37 3PX 0.29556 38 3PY 0.36005 39 3PZ 0.36865 40 4XX -0.00624 41 4YY -0.00926 42 4ZZ -0.00757 43 4XY 0.00525 44 4XZ 0.00154 45 4YZ 0.00481 46 6 C 1S 1.99197 47 2S 0.68070 48 2PX 0.73701 49 2PY 0.67894 50 2PZ 0.71865 51 3S 0.69088 52 3PX 0.37059 53 3PY 0.30411 54 3PZ 0.34955 55 4XX -0.00820 56 4YY -0.00777 57 4ZZ -0.00727 58 4XY 0.00521 59 4XZ 0.00228 60 4YZ 0.00428 61 7 H 1S 0.51538 62 2S 0.27859 63 3PX 0.00561 64 3PY 0.00454 65 3PZ 0.00268 66 8 H 1S 0.51539 67 2S 0.27857 68 3PX 0.00267 69 3PY 0.00248 70 3PZ 0.00768 71 9 H 1S 0.51538 72 2S 0.27859 73 3PX 0.00275 74 3PY 0.00654 75 3PZ 0.00354 76 10 H 1S 0.51538 77 2S 0.27857 78 3PX 0.00228 79 3PY 0.00259 80 3PZ 0.00795 81 11 H 1S 0.51538 82 2S 0.27859 83 3PX 0.00481 84 3PY 0.00530 85 3PZ 0.00271 86 12 H 1S 0.51538 87 2S 0.27859 88 3PX 0.00688 89 3PY 0.00346 90 3PZ 0.00248 91 13 P 1S 1.99855 92 2S 1.98950 93 2PX 1.98891 94 2PY 1.98891 95 2PZ 1.98891 96 3S 1.21064 97 3PX 0.79623 98 3PY 0.79623 99 3PZ 0.79619 100 4S 0.14947 101 4PX 0.13210 102 4PY 0.13210 103 4PZ 0.13206 104 5XX 0.01995 105 5YY 0.01322 106 5ZZ 0.02326 107 5XY 0.04839 108 5XZ 0.02829 109 5YZ 0.04173 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.73775 113 2PY 0.73620 114 2PZ 0.66072 115 3S 0.69088 116 3PX 0.37151 117 3PY 0.36973 118 3PZ 0.28313 119 4XX -0.00820 120 4YY -0.00938 121 4ZZ -0.00510 122 4XY 0.00615 123 4XZ 0.00131 124 4YZ 0.00375 125 15 H 1S 0.51537 126 2S 0.27859 127 3PX 0.00482 128 3PY 0.00472 129 3PZ 0.00328 130 16 H 1S 0.51537 131 2S 0.27859 132 3PX 0.00233 133 3PY 0.00621 134 3PZ 0.00429 135 17 H 1S 0.51537 136 2S 0.27860 137 3PX 0.00685 138 3PY 0.00301 139 3PZ 0.00296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135645 0.377513 0.377513 0.377543 -0.032250 -0.032254 2 H 0.377513 0.484077 -0.016398 -0.016333 0.001668 -0.001797 3 H 0.377513 -0.016398 0.484082 -0.016332 -0.001796 0.001668 4 H 0.377543 -0.016333 -0.016332 0.483988 -0.001792 -0.001791 5 C -0.032250 0.001668 -0.001796 -0.001792 5.135664 -0.032253 6 C -0.032254 -0.001797 0.001668 -0.001791 -0.032253 5.135661 7 H 0.001667 -0.000029 0.000006 0.000006 0.377510 -0.001797 8 H -0.001791 0.000006 -0.000137 0.000785 0.377541 -0.001791 9 H -0.001796 0.000006 0.000783 -0.000137 0.377511 0.001667 10 H -0.001792 -0.000137 0.000006 0.000785 -0.001790 0.377540 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001797 0.377511 12 H -0.001795 0.000783 0.000006 -0.000137 0.001668 0.377513 13 P 0.345238 -0.021436 -0.021440 -0.021466 0.345231 0.345240 14 C -0.032250 -0.001794 -0.001794 0.001668 -0.032249 -0.032256 15 H 0.001667 0.000006 0.000006 -0.000029 -0.001794 -0.001795 16 H -0.001794 -0.000137 0.000786 0.000006 -0.001794 0.001668 17 H -0.001795 0.000786 -0.000138 0.000006 0.001667 -0.001794 7 8 9 10 11 12 1 C 0.001667 -0.001791 -0.001796 -0.001792 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000783 3 H 0.000006 -0.000137 0.000783 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377510 0.377541 0.377511 -0.001790 -0.001797 0.001668 6 C -0.001797 -0.001791 0.001667 0.377540 0.377511 0.377513 7 H 0.484083 -0.016334 -0.016400 -0.000137 0.000784 0.000006 8 H -0.016334 0.483996 -0.016335 0.000785 -0.000137 0.000006 9 H -0.016400 -0.016335 0.484085 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484001 -0.016332 -0.016333 11 H 0.000784 -0.000137 0.000006 -0.016332 0.484086 -0.016398 12 H 0.000006 0.000006 -0.000029 -0.016333 -0.016398 0.484080 13 P -0.021433 -0.021464 -0.021436 -0.021469 -0.021438 -0.021435 14 C -0.001794 0.001668 -0.001793 0.001668 -0.001794 -0.001795 15 H 0.000786 0.000006 -0.000137 0.000006 0.000786 -0.000138 16 H -0.000138 0.000006 0.000786 -0.000029 0.000006 0.000006 17 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000786 13 14 15 16 17 1 C 0.345238 -0.032250 0.001667 -0.001794 -0.001795 2 H -0.021436 -0.001794 0.000006 -0.000137 0.000786 3 H -0.021440 -0.001794 0.000006 0.000786 -0.000138 4 H -0.021466 0.001668 -0.000029 0.000006 0.000006 5 C 0.345231 -0.032249 -0.001794 -0.001794 0.001667 6 C 0.345240 -0.032256 -0.001795 0.001668 -0.001794 7 H -0.021433 -0.001794 0.000786 -0.000138 0.000006 8 H -0.021464 0.001668 0.000006 0.000006 -0.000029 9 H -0.021436 -0.001793 -0.000137 0.000786 0.000006 10 H -0.021469 0.001668 0.000006 -0.000029 0.000006 11 H -0.021438 -0.001794 0.000786 0.000006 -0.000137 12 H -0.021435 -0.001795 -0.000138 0.000006 0.000786 13 P 13.150998 0.345245 -0.021430 -0.021436 -0.021429 14 C 0.345245 5.135820 0.377517 0.377515 0.377512 15 H -0.021430 0.377517 0.484067 -0.016367 -0.016372 16 H -0.021436 0.377515 -0.016367 0.484077 -0.016368 17 H -0.021429 0.377512 -0.016372 -0.016368 0.484078 Mulliken charges: 1 1 C -0.510937 2 H 0.193212 3 H 0.193209 4 H 0.193226 5 C -0.510944 6 C -0.510939 7 H 0.193209 8 H 0.193223 9 H 0.193209 10 H 0.193218 11 H 0.193206 12 H 0.193207 13 P 0.725358 14 C -0.511093 15 H 0.193215 16 H 0.193209 17 H 0.193211 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068696 6 C 0.068693 13 P 0.725358 14 C 0.068542 Electronic spatial extent (au): = 603.1581 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0011 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2653 YY= -31.2659 ZZ= -31.2626 XY= -0.0002 XZ= -0.0004 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0007 YY= -0.0013 ZZ= 0.0020 XY= -0.0002 XZ= -0.0004 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0923 YYY= -0.7857 ZZZ= -2.0453 XYY= 0.7294 XXY= 1.5533 XXZ= 0.7693 XZZ= 0.3637 YZZ= -0.7693 YYZ= 1.2587 XYZ= 0.0698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.2968 YYYY= -238.6849 ZZZZ= -232.0394 XXXY= -1.5355 XXXZ= -1.3733 YYYX= 1.9497 YYYZ= -5.7397 ZZZX= -1.5551 ZZZY= 1.8958 XXYY= -77.4369 XXZZ= -83.9939 YYZZ= -79.6001 XXYZ= 3.8560 YYXZ= 2.9239 ZZXY= -0.4175 N-N= 2.626680780902D+02 E-N=-1.693553052677D+03 KE= 4.978538117027D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342847 106.043708 2 O -10.376131 15.881646 3 O -10.376129 15.881705 4 O -10.376126 15.882088 5 O -10.376109 15.881939 6 O -6.808260 15.682461 7 O -4.969804 14.704878 8 O -4.969802 14.704875 9 O -4.969802 14.704875 10 O -0.992716 1.499288 11 O -0.890857 1.374139 12 O -0.890849 1.374132 13 O -0.890837 1.374158 14 O -0.732985 1.627814 15 O -0.633812 1.029555 16 O -0.633708 1.029670 17 O -0.633707 1.029665 18 O -0.602275 0.965654 19 O -0.602272 0.965658 20 O -0.578811 1.048132 21 O -0.578807 1.048127 22 O -0.578721 1.048145 23 O -0.539294 1.381618 24 O -0.539249 1.381476 25 O -0.539240 1.381498 26 V -0.110064 1.504509 27 V -0.110045 1.504254 28 V -0.110041 1.504171 29 V -0.101542 0.893003 30 V -0.051076 2.726233 31 V -0.041255 0.829305 32 V -0.041251 0.829310 33 V -0.038247 0.862851 34 V -0.038245 0.862948 35 V -0.038244 0.862959 36 V 0.006330 1.143714 37 V 0.006334 1.143734 38 V 0.006410 1.143352 39 V 0.025536 1.012221 40 V 0.025591 1.012140 41 V 0.025595 1.012136 42 V 0.197227 1.952247 43 V 0.197231 1.951859 44 V 0.197238 1.951854 45 V 0.247579 1.735024 46 V 0.247582 1.735031 47 V 0.296780 1.650627 48 V 0.435741 1.925283 49 V 0.435753 1.925248 50 V 0.435787 1.924785 51 V 0.467323 1.878299 52 V 0.467334 1.878373 53 V 0.467381 1.878577 54 V 0.473982 1.859377 55 V 0.569671 1.890982 56 V 0.569675 1.890991 57 V 0.576631 1.779244 58 V 0.576942 1.779613 59 V 0.576967 1.779641 60 V 0.685401 2.264677 61 V 0.685407 2.264779 62 V 0.685601 2.265814 63 V 0.697380 2.477329 64 V 0.697403 2.477596 65 V 0.697406 2.477601 66 V 0.711064 2.552024 67 V 0.716080 2.657960 68 V 0.716089 2.657876 69 V 0.716213 2.657330 70 V 0.741097 2.422184 71 V 0.741099 2.422183 72 V 0.816126 2.752436 73 V 0.816138 2.752445 74 V 0.816147 2.752543 75 V 1.095666 2.254688 76 V 1.095691 2.254715 77 V 1.095709 2.254725 78 V 1.228200 2.454482 79 V 1.228202 2.454480 80 V 1.228375 2.454681 81 V 1.238412 2.314763 82 V 1.307232 2.554028 83 V 1.307238 2.554037 84 V 1.505596 2.729126 85 V 1.505832 2.729372 86 V 1.505882 2.729426 87 V 1.751046 3.728107 88 V 1.852226 2.841632 89 V 1.852232 2.841642 90 V 1.852390 2.841380 91 V 1.853264 2.835600 92 V 1.874242 3.113304 93 V 1.874250 3.113312 94 V 1.879836 3.196778 95 V 1.880092 3.197207 96 V 1.880102 3.197203 97 V 1.932679 3.277359 98 V 1.932702 3.277002 99 V 1.932713 3.277011 100 V 1.965314 3.591509 101 V 1.965336 3.591503 102 V 1.965355 3.591543 103 V 2.146779 3.208573 104 V 2.146924 3.208823 105 V 2.146946 3.208860 106 V 2.190981 3.327787 107 V 2.190993 3.327802 108 V 2.191443 3.328509 109 V 2.194166 3.379301 110 V 2.194171 3.379301 111 V 2.419506 3.506991 112 V 2.474816 3.540096 113 V 2.474848 3.540136 114 V 2.475187 3.540568 115 V 2.611387 3.783969 116 V 2.611395 3.783982 117 V 2.653476 3.780318 118 V 2.653802 3.780771 119 V 2.653816 3.780786 120 V 2.673767 3.825198 121 V 2.673778 3.825215 122 V 2.674096 3.825688 123 V 2.958311 5.191599 124 V 3.006585 4.925762 125 V 3.006608 4.925896 126 V 3.006627 4.925929 127 V 3.224483 5.073503 128 V 3.224645 5.073279 129 V 3.224650 5.073291 130 V 3.243320 5.076186 131 V 3.243325 5.076194 132 V 3.251543 5.055388 133 V 3.251555 5.055408 134 V 3.251612 5.055254 135 V 3.349707 10.516267 136 V 4.262501 9.986698 137 V 4.273407 10.005127 138 V 4.273418 10.005011 139 V 4.273424 10.004997 Total kinetic energy from orbitals= 4.978538117027D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PMe4 Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25528 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00822 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.26651 -0.32341 6 C 1 px Ryd( 3p) 0.00172 0.48415 7 C 1 py Val( 2p) 1.27086 -0.32162 8 C 1 py Ryd( 3p) 0.00165 0.48574 9 C 1 pz Val( 2p) 1.30849 -0.30610 10 C 1 pz Ryd( 3p) 0.00102 0.49990 11 C 1 dxy Ryd( 3d) 0.00104 2.01623 12 C 1 dxz Ryd( 3d) 0.00036 1.84316 13 C 1 dyz Ryd( 3d) 0.00054 2.05478 14 C 1 dx2y2 Ryd( 3d) 0.00028 2.04789 15 C 1 dz2 Ryd( 3d) 0.00079 2.26536 16 H 2 S Val( 1S) 0.70116 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00032 2.71965 19 H 2 py Ryd( 2p) 0.00010 2.21297 20 H 2 pz Ryd( 2p) 0.00006 2.16325 21 H 3 S Val( 1S) 0.70116 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49631 23 H 3 px Ryd( 2p) 0.00007 2.13669 24 H 3 py Ryd( 2p) 0.00029 2.65459 25 H 3 pz Ryd( 2p) 0.00011 2.30459 26 H 4 S Val( 1S) 0.70116 -0.07622 27 H 4 S Ryd( 2S) 0.00056 0.49625 28 H 4 px Ryd( 2p) 0.00007 2.13119 29 H 4 py Ryd( 2p) 0.00008 2.15030 30 H 4 pz Ryd( 2p) 0.00033 2.81428 31 C 5 S Cor( 1S) 1.99942 -10.25528 32 C 5 S Val( 2S) 1.20599 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00824 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.22894 -0.33889 36 C 5 px Ryd( 3p) 0.00234 0.47013 37 C 5 py Val( 2p) 1.30348 -0.30818 38 C 5 py Ryd( 3p) 0.00110 0.49792 39 C 5 pz Val( 2p) 1.31343 -0.30406 40 C 5 pz Ryd( 3p) 0.00094 0.50177 41 C 5 dxy Ryd( 3d) 0.00070 2.07437 42 C 5 dxz Ryd( 3d) 0.00022 1.82335 43 C 5 dyz Ryd( 3d) 0.00057 2.10365 44 C 5 dx2y2 Ryd( 3d) 0.00066 1.96853 45 C 5 dz2 Ryd( 3d) 0.00087 2.25747 46 C 6 S Cor( 1S) 1.99942 -10.25528 47 C 6 S Val( 2S) 1.20599 -0.52900 48 C 6 S Ryd( 3S) 0.00142 1.00823 49 C 6 S Ryd( 4S) 0.00001 4.10824 50 C 6 px Val( 2p) 1.31565 -0.30316 51 C 6 px Ryd( 3p) 0.00090 0.50247 52 C 6 py Val( 2p) 1.23882 -0.33480 53 C 6 py Ryd( 3p) 0.00218 0.47387 54 C 6 pz Val( 2p) 1.29136 -0.31316 55 C 6 pz Ryd( 3p) 0.00131 0.49349 56 C 6 dxy Ryd( 3d) 0.00046 2.15175 57 C 6 dxz Ryd( 3d) 0.00035 1.89075 58 C 6 dyz Ryd( 3d) 0.00084 1.92666 59 C 6 dx2y2 Ryd( 3d) 0.00076 1.98078 60 C 6 dz2 Ryd( 3d) 0.00060 2.27745 61 H 7 S Val( 1S) 0.70115 -0.07626 62 H 7 S Ryd( 2S) 0.00056 0.49631 63 H 7 px Ryd( 2p) 0.00025 2.46595 64 H 7 py Ryd( 2p) 0.00017 2.43311 65 H 7 pz Ryd( 2p) 0.00007 2.19678 66 H 8 S Val( 1S) 0.70116 -0.07622 67 H 8 S Ryd( 2S) 0.00056 0.49625 68 H 8 px Ryd( 2p) 0.00010 2.12553 69 H 8 py Ryd( 2p) 0.00007 2.15718 70 H 8 pz Ryd( 2p) 0.00032 2.81306 71 H 9 S Val( 1S) 0.70115 -0.07625 72 H 9 S Ryd( 2S) 0.00056 0.49630 73 H 9 px Ryd( 2p) 0.00010 2.13284 74 H 9 py Ryd( 2p) 0.00027 2.65608 75 H 9 pz Ryd( 2p) 0.00011 2.30693 76 H 10 S Val( 1S) 0.70117 -0.07622 77 H 10 S Ryd( 2S) 0.00056 0.49626 78 H 10 px Ryd( 2p) 0.00005 2.14499 79 H 10 py Ryd( 2p) 0.00009 2.13531 80 H 10 pz Ryd( 2p) 0.00034 2.81547 81 H 11 S Val( 1S) 0.70116 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49631 83 H 11 px Ryd( 2p) 0.00018 2.46867 84 H 11 py Ryd( 2p) 0.00023 2.43857 85 H 11 pz Ryd( 2p) 0.00008 2.18863 86 H 12 S Val( 1S) 0.70116 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00028 2.71805 89 H 12 py Ryd( 2p) 0.00013 2.21988 90 H 12 pz Ryd( 2p) 0.00007 2.15791 91 P 13 S Cor( 1S) 2.00000 -76.49176 92 P 13 S Cor( 2S) 1.99865 -7.46645 93 P 13 S Val( 3S) 1.03703 -0.56891 94 P 13 S Ryd( 4S) 0.00204 0.50121 95 P 13 S Ryd( 5S) 0.00000 3.25247 96 P 13 px Cor( 2p) 1.99983 -4.96018 97 P 13 px Val( 3p) 0.75044 -0.24744 98 P 13 px Ryd( 4p) 0.00056 0.22896 99 P 13 py Cor( 2p) 1.99983 -4.96018 100 P 13 py Val( 3p) 0.75045 -0.24745 101 P 13 py Ryd( 4p) 0.00056 0.22895 102 P 13 pz Cor( 2p) 1.99983 -4.96018 103 P 13 pz Val( 3p) 0.75040 -0.24747 104 P 13 pz Ryd( 4p) 0.00056 0.22888 105 P 13 dxy Ryd( 3d) 0.00958 0.82028 106 P 13 dxz Ryd( 3d) 0.00578 0.69425 107 P 13 dyz Ryd( 3d) 0.00832 0.77856 108 P 13 dx2y2 Ryd( 3d) 0.00837 0.78022 109 P 13 dz2 Ryd( 3d) 0.01090 0.86407 110 C 14 S Cor( 1S) 1.99942 -10.25526 111 C 14 S Val( 2S) 1.20598 -0.52899 112 C 14 S Ryd( 3S) 0.00142 1.00834 113 C 14 S Ryd( 4S) 0.00001 4.10821 114 C 14 px Val( 2p) 1.31668 -0.30276 115 C 14 px Ryd( 3p) 0.00088 0.50299 116 C 14 py Val( 2p) 1.31463 -0.30360 117 C 14 py Ryd( 3p) 0.00092 0.50223 118 C 14 pz Val( 2p) 1.21472 -0.34480 119 C 14 pz Ryd( 3p) 0.00258 0.46480 120 C 14 dxy Ryd( 3d) 0.00069 2.21885 121 C 14 dxz Ryd( 3d) 0.00010 1.82968 122 C 14 dyz Ryd( 3d) 0.00033 2.02238 123 C 14 dx2y2 Ryd( 3d) 0.00060 2.12119 124 C 14 dz2 Ryd( 3d) 0.00129 2.03529 125 H 15 S Val( 1S) 0.70114 -0.07622 126 H 15 S Ryd( 2S) 0.00056 0.49626 127 H 15 px Ryd( 2p) 0.00018 2.46941 128 H 15 py Ryd( 2p) 0.00017 2.44576 129 H 15 pz Ryd( 2p) 0.00013 2.18074 130 H 16 S Val( 1S) 0.70114 -0.07623 131 H 16 S Ryd( 2S) 0.00056 0.49627 132 H 16 px Ryd( 2p) 0.00005 2.15174 133 H 16 py Ryd( 2p) 0.00025 2.64657 134 H 16 pz Ryd( 2p) 0.00018 2.29757 135 H 17 S Val( 1S) 0.70114 -0.07624 136 H 17 S Ryd( 2S) 0.00056 0.49628 137 H 17 px Ryd( 2p) 0.00028 2.71765 138 H 17 py Ryd( 2p) 0.00009 2.23217 139 H 17 pz Ryd( 2p) 0.00012 2.14605 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06008 1.99942 5.05183 0.00883 7.06008 H 2 0.29780 0.00000 0.70116 0.00104 0.70220 H 3 0.29780 0.00000 0.70116 0.00104 0.70220 H 4 0.29779 0.00000 0.70116 0.00104 0.70221 C 5 -1.06008 1.99942 5.05184 0.00883 7.06008 C 6 -1.06007 1.99942 5.05183 0.00883 7.06007 H 7 0.29780 0.00000 0.70115 0.00104 0.70220 H 8 0.29779 0.00000 0.70116 0.00104 0.70221 H 9 0.29780 0.00000 0.70115 0.00104 0.70220 H 10 0.29779 0.00000 0.70117 0.00104 0.70221 H 11 0.29779 0.00000 0.70116 0.00104 0.70221 H 12 0.29780 0.00000 0.70116 0.00104 0.70220 P 13 1.66688 9.99814 3.28832 0.04666 13.33312 C 14 -1.06026 1.99942 5.05202 0.00882 7.06026 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29781 0.00000 0.70114 0.00104 0.70219 H 17 0.29782 0.00000 0.70114 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) P 13 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72322 0.27678 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72742 ( 99.148% of 32) ================== ============================ Total Lewis 49.72322 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22648 ( 0.453% of 50) Rydberg non-Lewis 0.05030 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27678 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7897 0.0135 -0.3132 0.0158 -0.1692 0.0071 -0.0142 -0.0074 0.0055 0.0077 -0.0091 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0212 0.0052 0.0031 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1123 0.0159 0.7442 0.0130 -0.4288 0.0078 -0.0065 0.0064 -0.0160 -0.0096 -0.0006 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0003 -0.0200 0.0093 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.0763 0.0159 0.1438 0.0146 0.8507 0.0043 0.0009 -0.0077 0.0021 0.0010 0.0191 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0005 -0.0057 -0.0213 4. (1.98030) BD ( 1) C 1 - P 13 ( 59.57%) 0.7718* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.5975 -0.0110 0.5714 -0.0105 0.2514 -0.0046 -0.0230 -0.0101 -0.0097 -0.0010 0.0108 ( 40.43%) 0.6359* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.5953 0.0009 0.0000 -0.5694 0.0008 0.0000 -0.2506 0.0004 -0.0731 -0.0322 -0.0308 -0.0033 0.0344 5. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5996 -0.0190 -0.5721 0.0097 -0.2521 0.0051 0.0145 0.0065 0.0100 -0.0043 -0.0077 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0174 0.0124 0.0054 6. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.0785 -0.0204 0.1431 0.0078 0.8506 0.0021 -0.0006 0.0026 0.0039 0.0010 0.0202 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0049 -0.0046 -0.0210 7. (1.98385) BD ( 1) C 5 - H 9 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1142 -0.0203 0.7440 0.0062 -0.4287 0.0056 0.0004 -0.0014 -0.0170 -0.0117 -0.0014 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0190 0.0096 8. (1.98030) BD ( 1) C 5 - P 13 ( 59.57%) 0.7718* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.7874 -0.0145 -0.3131 0.0057 -0.1691 0.0031 -0.0166 -0.0090 0.0036 0.0176 -0.0128 ( 40.43%) 0.6359* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.7846 0.0011 0.0000 0.3121 -0.0004 0.0000 0.1686 -0.0002 -0.0528 -0.0285 0.0113 0.0559 -0.0408 9. (1.98386) BD ( 1) C 6 - H 10 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.0767 0.0032 0.1416 -0.0198 0.8510 0.0089 -0.0018 -0.0039 0.0106 -0.0029 0.0170 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0014 -0.0005 -0.0220 10. (1.98385) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5986 -0.0046 0.5734 0.0179 0.2514 -0.0119 -0.0143 -0.0114 -0.0066 -0.0043 0.0057 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0138 -0.0166 -0.0043 11. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7890 0.0008 -0.3149 -0.0186 -0.1694 0.0117 -0.0076 -0.0103 0.0012 0.0142 -0.0080 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0193 0.0104 0.0024 12. (1.98030) BD ( 1) C 6 - P 13 ( 59.57%) 0.7718* C 6 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.1130 0.0021 0.7422 -0.0136 -0.4279 0.0079 -0.0056 0.0033 -0.0214 -0.0181 -0.0038 ( 40.43%) 0.6359* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.1126 -0.0002 0.0000 -0.7395 0.0011 0.0000 0.4265 -0.0006 -0.0180 0.0104 -0.0680 -0.0576 -0.0122 13. (1.98031) BD ( 1) P 13 - C 14 ( 40.43%) 0.6358* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0767 -0.0001 0.0000 -0.1420 0.0002 0.0000 -0.8458 0.0012 -0.0023 -0.0140 0.0259 -0.0015 0.0875 ( 59.57%) 0.7718* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.0770 0.0014 0.1425 -0.0026 0.8487 -0.0156 -0.0007 -0.0044 0.0081 -0.0005 0.0275 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5983 -0.0036 0.5729 0.0022 0.2532 0.0215 -0.0182 -0.0028 -0.0032 -0.0021 0.0088 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0140 -0.0142 -0.0093 15. (1.98386) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1133 0.0023 0.7433 -0.0058 -0.4301 -0.0211 -0.0054 0.0016 -0.0108 -0.0157 -0.0057 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0024 -0.0172 0.0136 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7891 -0.0001 -0.3138 -0.0029 -0.1708 -0.0218 -0.0121 -0.0007 0.0006 0.0141 -0.0092 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0191 0.0080 0.0074 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) P 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99865) CR ( 2) P 13 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99983) CR ( 3) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 4) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 5) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0127 0.4141 0.0122 0.3974 0.0054 0.1765 0.1317 0.0578 0.0552 0.0061 -0.0624 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0008 0.0001 0.0049 0.6658 -0.0051 -0.6881 -0.0001 -0.0160 0.0482 0.0030 -0.0249 -0.2773 0.0562 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0014 0.0001 0.0014 0.1904 0.0015 0.2056 -0.0068 -0.9156 -0.0192 0.0927 0.1771 0.0234 0.2055 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0477 0.0197 -0.5199 0.0188 -0.4972 0.0083 -0.2188 0.3539 0.1558 0.1490 0.0158 -0.1666 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.06%)p99.99( 7.85%)d99.99( 92.09%) 32. (0.00001) RY*( 7) C 1 s( 2.51%)p 0.39( 0.97%)d38.43( 96.52%) 33. (0.00001) RY*( 8) C 1 s( 1.73%)p 1.58( 2.74%)d55.16( 95.53%) 34. (0.00000) RY*( 9) C 1 s( 80.98%)p 0.02( 1.23%)d 0.22( 17.79%) 35. (0.00001) RY*(10) C 1 s( 1.92%)p 2.74( 5.24%)d48.44( 92.84%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1056 -0.1736 -0.0790 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.86( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1668 -0.1019 -0.0967 41. (0.00006) RY*( 2) H 3 s( 2.89%)p33.56( 97.11%) 42. (0.00006) RY*( 3) H 3 s( 1.68%)p58.44( 98.32%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.1649 -0.1429 -0.0090 45. (0.00006) RY*( 2) H 4 s( 2.77%)p35.06( 97.23%) 46. (0.00006) RY*( 3) H 4 s( 1.82%)p54.01( 98.18%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0168 -0.5465 0.0067 0.2181 0.0036 0.1193 -0.0950 -0.0511 0.0203 0.1008 -0.0739 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0026 -0.3542 -0.0066 -0.8897 0.0000 0.0007 -0.2185 -0.0137 -0.0583 -0.1739 0.0376 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0014 0.0001 -0.0013 -0.1755 0.0005 0.0692 -0.0070 -0.9388 0.0006 -0.1880 0.1226 0.0121 0.1806 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0477 -0.0259 0.6852 0.0103 -0.2725 0.0056 -0.1472 -0.2556 -0.1382 0.0550 0.2706 -0.1977 52. (0.00002) RY*( 5) C 5 s( 19.64%)p 0.33( 6.51%)d 3.76( 73.85%) 53. (0.00002) RY*( 6) C 5 s( 8.73%)p 0.82( 7.18%)d 9.64( 84.09%) 54. (0.00001) RY*( 7) C 5 s( 1.80%)p 2.40( 4.33%)d52.17( 93.87%) 55. (0.00000) RY*( 8) C 5 s( 0.18%)p13.64( 2.45%)d99.99( 97.37%) 56. (0.00000) RY*( 9) C 5 s( 80.76%)p 0.02( 1.23%)d 0.22( 18.01%) 57. (0.00000) RY*(10) C 5 s( 4.46%)p 0.52( 2.31%)d20.89( 93.23%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0024 0.0779 -0.0158 -0.5144 0.0092 0.2996 -0.0325 0.0187 -0.1223 -0.1039 -0.0227 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 0.0070 0.9493 0.0008 0.1132 -0.0004 -0.0537 0.2679 -0.0279 0.0008 -0.0967 0.0334 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0021 0.0002 0.0001 0.0102 -0.0036 -0.4786 -0.0061 -0.8292 -0.0174 -0.0066 -0.0849 0.0465 0.2710 61. (0.00016) RY*( 4) C 6 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0477 0.0037 -0.0983 -0.0244 0.6458 0.0141 -0.3724 -0.0869 0.0501 -0.3293 -0.2788 -0.0589 62. (0.00003) RY*( 5) C 6 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 63. (0.00001) RY*( 6) C 6 s( 0.06%)p99.99( 7.57%)d99.99( 92.38%) 64. (0.00000) RY*( 7) C 6 s( 0.11%)p 1.03( 0.11%)d99.99( 99.78%) 65. (0.00000) RY*( 8) C 6 s( 79.92%)p 0.02( 1.37%)d 0.23( 18.71%) 66. (0.00000) RY*( 9) C 6 s( 6.90%)p 0.20( 1.41%)d13.28( 91.68%) 67. (0.00001) RY*(10) C 6 s( 0.20%)p37.26( 7.57%)d99.99( 92.23%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1692 -0.1223 -0.0627 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.87( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.2050 -0.0739 0.0130 73. (0.00007) RY*( 2) H 8 s( 4.59%)p20.79( 95.41%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2021 -0.0331 -0.0747 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.87( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00059) RY*( 1) H 10 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.0354 0.2080 -0.0562 81. (0.00007) RY*( 2) H 10 s( 4.59%)p20.78( 95.41%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0707 0.1588 -0.1316 85. (0.00006) RY*( 2) H 11 s( 2.55%)p38.28( 97.45%) 86. (0.00006) RY*( 3) H 11 s( 2.03%)p48.26( 97.97%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0235 0.1763 -0.1261 89. (0.00006) RY*( 2) H 12 s( 2.87%)p33.84( 97.13%) 90. (0.00006) RY*( 3) H 12 s( 1.70%)p57.68( 98.30%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00546) RY*( 1) P 13 s( 0.00%)p 1.00( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0846 -0.0970 0.0000 -0.0633 -0.0726 0.0000 0.0081 0.0093 0.8286 0.3158 0.4333 -0.0055 -0.0064 93. (0.00546) RY*( 2) P 13 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0616 0.0706 0.0000 -0.0774 -0.0887 0.0000 0.0381 0.0439 -0.1966 -0.2644 0.5776 0.7290 -0.0174 94. (0.00545) RY*( 3) P 13 s( 0.00%)p 1.00( 2.62%)d37.19( 97.38%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0169 -0.0194 0.0000 0.0351 0.0404 0.0000 0.0986 0.1138 -0.0293 -0.1186 0.1546 -0.1508 0.9551 95. (0.00448) RY*( 4) P 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.4031 0.8935 0.1224 0.1208 0.0979 96. (0.00448) RY*( 5) P 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0000 0.0000 0.0001 -0.3036 -0.1138 0.6520 -0.6453 -0.2309 97. (0.00204) RY*( 6) P 13 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00048) RY*( 7) P 13 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0003 0.0000 0.0117 -0.9925 -0.0041 -0.0224 0.0474 0.0147 0.1089 99. (0.00048) RY*( 8) P 13 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0007 0.0000 0.0000 0.0024 0.0943 0.0479 0.0043 -0.0553 0.0191 100. (0.00048) RY*( 9) P 13 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0003 0.0440 0.0043 0.0775 0.0707 -0.0410 101. (0.00000) RY*(10) P 13 s(100.00%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0016 0.0533 -0.0030 -0.0981 -0.0181 -0.5900 -0.0042 -0.0253 0.0469 -0.0027 0.1574 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0071 0.9537 0.0001 0.0113 0.0006 0.0845 0.1453 0.2311 0.0058 -0.0843 0.0377 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0028 -0.0070 -0.9444 0.0012 0.1577 -0.0377 -0.0039 -0.2686 -0.0600 0.0770 105. (0.00016) RY*( 4) C 14 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0478 0.0025 -0.0670 -0.0047 0.1240 -0.0279 0.7385 -0.0114 -0.0678 0.1254 -0.0075 0.4234 106. (0.00003) RY*( 5) C 14 s( 28.34%)p 0.21( 5.98%)d 2.32( 65.68%) 107. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) 108. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 5.90%)d15.96( 94.10%) 109. (0.00000) RY*( 8) C 14 s( 0.01%)p 1.00( 2.46%)d39.57( 97.53%) 110. (0.00000) RY*( 9) C 14 s( 0.02%)p28.04( 0.64%)d99.99( 99.34%) 111. (0.00000) RY*(10) C 14 s( 87.19%)p 0.02( 1.31%)d 0.13( 11.51%) 112. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0611 -0.0010 0.2088 113. (0.00007) RY*( 2) H 15 s( 4.56%)p20.95( 95.44%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0282 0.0885 0.1968 117. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0331 0.0166 0.2144 121. (0.00007) RY*( 2) H 17 s( 4.56%)p20.95( 95.44%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7897 -0.0135 0.3132 -0.0158 0.1692 -0.0071 0.0142 0.0074 -0.0055 -0.0077 0.0091 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0212 -0.0052 -0.0031 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1123 -0.0159 -0.7442 -0.0130 0.4288 -0.0078 0.0065 -0.0064 0.0160 0.0096 0.0006 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0003 0.0200 -0.0093 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.0763 -0.0159 -0.1438 -0.0146 -0.8507 -0.0043 -0.0009 0.0077 -0.0021 -0.0010 -0.0191 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0005 0.0057 0.0213 127. (0.04345) BD*( 1) C 1 - P 13 ( 40.43%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.5975 0.0110 -0.5714 0.0105 -0.2514 0.0046 0.0230 0.0101 0.0097 0.0010 -0.0108 ( 59.57%) -0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5953 -0.0009 0.0000 0.5694 -0.0008 0.0000 0.2506 -0.0004 0.0731 0.0322 0.0308 0.0033 -0.0344 128. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5996 0.0190 0.5721 -0.0097 0.2521 -0.0051 -0.0145 -0.0065 -0.0100 0.0043 0.0077 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0174 -0.0124 -0.0054 129. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.0785 0.0204 -0.1431 -0.0078 -0.8506 -0.0021 0.0006 -0.0026 -0.0039 -0.0010 -0.0202 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0049 0.0046 0.0210 130. (0.00439) BD*( 1) C 5 - H 9 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1142 0.0203 -0.7440 -0.0062 0.4287 -0.0056 -0.0004 0.0014 0.0170 0.0117 0.0014 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0190 -0.0096 131. (0.04345) BD*( 1) C 5 - P 13 ( 40.43%) 0.6359* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.7874 0.0145 0.3131 -0.0057 0.1691 -0.0031 0.0166 0.0090 -0.0036 -0.0176 0.0128 ( 59.57%) -0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.7846 -0.0011 0.0000 -0.3121 0.0004 0.0000 -0.1686 0.0002 0.0528 0.0285 -0.0113 -0.0559 0.0408 132. (0.00439) BD*( 1) C 6 - H 10 ( 35.22%) 0.5934* C 6 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.0767 -0.0032 -0.1416 0.0198 -0.8510 -0.0089 0.0018 0.0039 -0.0106 0.0029 -0.0170 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0014 0.0005 0.0220 133. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5986 0.0046 -0.5734 -0.0179 -0.2514 0.0119 0.0143 0.0114 0.0066 0.0043 -0.0057 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0138 0.0166 0.0043 134. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7890 -0.0008 0.3149 0.0186 0.1694 -0.0117 0.0076 0.0103 -0.0012 -0.0142 0.0080 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0193 -0.0104 -0.0024 135. (0.04345) BD*( 1) C 6 - P 13 ( 40.43%) 0.6359* C 6 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.1130 -0.0021 -0.7422 0.0136 0.4279 -0.0079 0.0056 -0.0033 0.0214 0.0181 0.0038 ( 59.57%) -0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.1126 0.0002 0.0000 0.7395 -0.0011 0.0000 -0.4265 0.0006 0.0180 -0.0104 0.0680 0.0576 0.0122 136. (0.04343) BD*( 1) P 13 - C 14 ( 59.57%) 0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0767 -0.0001 0.0000 -0.1420 0.0002 0.0000 -0.8458 0.0012 -0.0023 -0.0140 0.0259 -0.0015 0.0875 ( 40.43%) -0.6358* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.0770 0.0014 0.1425 -0.0026 0.8487 -0.0156 -0.0007 -0.0044 0.0081 -0.0005 0.0275 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5983 0.0036 -0.5729 -0.0022 -0.2532 -0.0215 0.0182 0.0028 0.0032 0.0021 -0.0088 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0140 0.0142 0.0093 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1133 -0.0023 -0.7433 0.0058 0.4301 0.0211 0.0054 -0.0016 0.0108 0.0157 0.0057 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0024 0.0172 -0.0136 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7891 0.0001 0.3138 0.0029 0.1708 0.0218 0.0121 0.0007 -0.0006 -0.0141 0.0092 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0191 -0.0080 -0.0074 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 101.1 338.7 100.7 339.7 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 119.5 98.2 118.9 97.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 10.9 116.1 11.2 110.9 1.0 -- -- -- 5. BD ( 1) C 5 - H 7 106.8 223.3 106.5 222.3 1.0 -- -- -- 6. BD ( 1) C 5 - H 8 11.1 120.0 11.9 123.2 1.0 -- -- -- 7. BD ( 1) C 5 - H 9 119.5 99.1 119.0 100.2 1.0 -- -- -- 9. BD ( 1) C 6 - H 10 10.4 119.1 9.4 121.1 1.0 -- -- -- 10. BD ( 1) C 6 - H 11 106.6 224.1 105.9 224.9 1.0 -- -- -- 11. BD ( 1) C 6 - H 12 101.1 337.9 100.4 337.1 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 107.4 223.8 108.4 224.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 120.2 98.6 121.2 98.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 101.8 338.3 102.8 338.1 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 13 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 4. BD ( 1) C 1 - P 13 /128. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /131. BD*( 1) C 5 - P 13 1.59 0.82 0.032 4. BD ( 1) C 1 - P 13 /133. BD*( 1) C 6 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /135. BD*( 1) C 6 - P 13 1.59 0.82 0.032 4. BD ( 1) C 1 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 5. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 6. BD ( 1) C 5 - H 8 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - P 13 2.88 0.72 0.041 8. BD ( 1) C 5 - P 13 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 13 /127. BD*( 1) C 1 - P 13 1.59 0.82 0.032 8. BD ( 1) C 5 - P 13 /134. BD*( 1) C 6 - H 12 1.20 1.06 0.032 8. BD ( 1) C 5 - P 13 /135. BD*( 1) C 6 - P 13 1.59 0.82 0.032 8. BD ( 1) C 5 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 9. BD ( 1) C 6 - H 10 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 12. BD ( 1) C 6 - P 13 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 13 /127. BD*( 1) C 1 - P 13 1.59 0.82 0.032 12. BD ( 1) C 6 - P 13 /130. BD*( 1) C 5 - H 9 1.20 1.06 0.032 12. BD ( 1) C 6 - P 13 /131. BD*( 1) C 5 - P 13 1.59 0.82 0.032 12. BD ( 1) C 6 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 12. BD ( 1) C 6 - P 13 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /129. BD*( 1) C 5 - H 8 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /132. BD*( 1) C 6 - H 10 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /135. BD*( 1) C 6 - P 13 1.58 0.82 0.032 14. BD ( 1) C 14 - H 15 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /135. BD*( 1) C 6 - P 13 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 / 99. RY*( 8) P 13 0.58 10.49 0.070 17. CR ( 1) C 1 /100. RY*( 9) P 13 0.53 10.49 0.066 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.56 10.82 0.069 18. CR ( 1) C 5 / 99. RY*( 8) P 13 1.00 10.49 0.092 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 6 /100. RY*( 9) P 13 0.89 10.49 0.086 21. CR ( 2) P 13 /127. BD*( 1) C 1 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /131. BD*( 1) C 5 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /135. BD*( 1) C 6 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /136. BD*( 1) P 13 - C 14 0.70 7.50 0.066 25. CR ( 1) C 14 / 98. RY*( 7) P 13 1.17 10.49 0.099 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69148 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69154 136(v) 4. BD ( 1) C 1 - P 13 1.98030 -0.78605 131(g),135(g),136(g),137(v) 128(v),133(v) 5. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 8 1.98386 -0.69153 136(v) 7. BD ( 1) C 5 - H 9 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 13 1.98030 -0.78604 127(g),135(g),136(g),139(v) 124(v),134(v) 9. BD ( 1) C 6 - H 10 1.98386 -0.69153 136(v) 10. BD ( 1) C 6 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 6 - H 12 1.98385 -0.69147 131(v) 12. BD ( 1) C 6 - P 13 1.98030 -0.78602 127(g),131(g),136(g),138(v) 125(v),130(v) 13. BD ( 1) P 13 - C 14 1.98031 -0.78611 127(g),131(g),135(g),126(v) 129(v),132(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69147 127(v) 15. BD ( 1) C 14 - H 16 1.98386 -0.69146 135(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 131(v) 17. CR ( 1) C 1 1.99942 -10.25526 99(v),44(v),36(v),40(v) 100(v) 18. CR ( 1) C 5 1.99942 -10.25527 99(v),72(v),68(v),76(v) 19. CR ( 1) C 6 1.99942 -10.25527 100(v),80(v),84(v),88(v) 20. CR ( 1) P 13 2.00000 -76.49175 21. CR ( 2) P 13 1.99865 -7.46620 131(g),127(g),135(g),136(g) 22. CR ( 3) P 13 1.99983 -4.96019 23. CR ( 4) P 13 1.99983 -4.96019 24. CR ( 5) P 13 1.99983 -4.96019 25. CR ( 1) C 14 1.99942 -10.25524 98(v),112(v),116(v),120(v) 26. RY*( 1) C 1 0.00114 0.96563 27. RY*( 2) C 1 0.00094 0.65340 28. RY*( 3) C 1 0.00094 0.65382 29. RY*( 4) C 1 0.00016 0.83828 30. RY*( 5) C 1 0.00003 2.13140 31. RY*( 6) C 1 0.00001 1.92318 32. RY*( 7) C 1 0.00001 1.84791 33. RY*( 8) C 1 0.00001 2.01560 34. RY*( 9) C 1 0.00000 3.56462 35. RY*( 10) C 1 0.00001 2.20957 36. RY*( 1) H 2 0.00059 0.56867 37. RY*( 2) H 2 0.00007 2.06272 38. RY*( 3) H 2 0.00005 2.14044 39. RY*( 4) H 2 0.00000 2.81562 40. RY*( 1) H 3 0.00059 0.56868 41. RY*( 2) H 3 0.00006 2.09115 42. RY*( 3) H 3 0.00006 2.11199 43. RY*( 4) H 3 0.00000 2.81562 44. RY*( 1) H 4 0.00059 0.56887 45. RY*( 2) H 4 0.00006 2.09333 46. RY*( 3) H 4 0.00006 2.10951 47. RY*( 4) H 4 0.00000 2.81558 48. RY*( 1) C 5 0.00114 0.96563 49. RY*( 2) C 5 0.00094 0.65337 50. RY*( 3) C 5 0.00094 0.65382 51. RY*( 4) C 5 0.00016 0.83831 52. RY*( 5) C 5 0.00002 2.05346 53. RY*( 6) C 5 0.00002 1.95559 54. RY*( 7) C 5 0.00001 1.78037 55. RY*( 8) C 5 0.00000 2.12021 56. RY*( 9) C 5 0.00000 3.56174 57. RY*( 10) C 5 0.00000 2.22091 58. RY*( 1) C 6 0.00114 0.96564 59. RY*( 2) C 6 0.00094 0.65338 60. RY*( 3) C 6 0.00094 0.65385 61. RY*( 4) C 6 0.00016 0.83826 62. RY*( 5) C 6 0.00003 2.13138 63. RY*( 6) C 6 0.00001 2.00357 64. RY*( 7) C 6 0.00000 1.89498 65. RY*( 8) C 6 0.00000 3.53269 66. RY*( 9) C 6 0.00000 1.99886 67. RY*( 10) C 6 0.00001 2.13079 68. RY*( 1) H 7 0.00059 0.56865 69. RY*( 2) H 7 0.00007 2.06273 70. RY*( 3) H 7 0.00005 2.14043 71. RY*( 4) H 7 0.00000 2.81561 72. RY*( 1) H 8 0.00059 0.56883 73. RY*( 2) H 8 0.00007 2.06256 74. RY*( 3) H 8 0.00005 2.14031 75. RY*( 4) H 8 0.00000 2.81559 76. RY*( 1) H 9 0.00059 0.56863 77. RY*( 2) H 9 0.00007 2.06274 78. RY*( 3) H 9 0.00005 2.14043 79. RY*( 4) H 9 0.00000 2.81561 80. RY*( 1) H 10 0.00059 0.56887 81. RY*( 2) H 10 0.00007 2.06254 82. RY*( 3) H 10 0.00005 2.14031 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56868 85. RY*( 2) H 11 0.00006 2.09707 86. RY*( 3) H 11 0.00006 2.10608 87. RY*( 4) H 11 0.00000 2.81561 88. RY*( 1) H 12 0.00059 0.56866 89. RY*( 2) H 12 0.00006 2.09154 90. RY*( 3) H 12 0.00006 2.11162 91. RY*( 4) H 12 0.00000 2.81560 92. RY*( 1) P 13 0.00546 0.85497 93. RY*( 2) P 13 0.00546 0.85497 94. RY*( 3) P 13 0.00545 0.85496 95. RY*( 4) P 13 0.00448 0.65127 96. RY*( 5) P 13 0.00448 0.65127 97. RY*( 6) P 13 0.00204 0.50094 98. RY*( 7) P 13 0.00048 0.22992 99. RY*( 8) P 13 0.00048 0.22993 100. RY*( 9) P 13 0.00048 0.22993 101. RY*( 10) P 13 0.00000 3.25248 102. RY*( 1) C 14 0.00114 0.96551 103. RY*( 2) C 14 0.00094 0.65370 104. RY*( 3) C 14 0.00094 0.65377 105. RY*( 4) C 14 0.00016 0.83857 106. RY*( 5) C 14 0.00003 2.13099 107. RY*( 6) C 14 0.00001 1.87772 108. RY*( 7) C 14 0.00001 1.78138 109. RY*( 8) C 14 0.00000 2.15411 110. RY*( 9) C 14 0.00000 2.05798 111. RY*( 10) C 14 0.00000 3.68996 112. RY*( 1) H 15 0.00059 0.56835 113. RY*( 2) H 15 0.00007 2.06295 114. RY*( 3) H 15 0.00005 2.14041 115. RY*( 4) H 15 0.00000 2.81572 116. RY*( 1) H 16 0.00059 0.56839 117. RY*( 2) H 16 0.00007 2.06293 118. RY*( 3) H 16 0.00005 2.14040 119. RY*( 4) H 16 0.00000 2.81570 120. RY*( 1) H 17 0.00059 0.56838 121. RY*( 2) H 17 0.00007 2.06294 122. RY*( 3) H 17 0.00005 2.14040 123. RY*( 4) H 17 0.00000 2.81569 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27761 126. BD*( 1) C 1 - H 4 0.00439 0.27768 127. BD*( 1) C 1 - P 13 0.04345 0.03218 128. BD*( 1) C 5 - H 7 0.00439 0.27760 129. BD*( 1) C 5 - H 8 0.00439 0.27768 130. BD*( 1) C 5 - H 9 0.00439 0.27761 131. BD*( 1) C 5 - P 13 0.04345 0.03216 132. BD*( 1) C 6 - H 10 0.00439 0.27767 133. BD*( 1) C 6 - H 11 0.00439 0.27761 134. BD*( 1) C 6 - H 12 0.00439 0.27760 135. BD*( 1) C 6 - P 13 0.04345 0.03216 136. BD*( 1) P 13 - C 14 0.04343 0.03224 137. BD*( 1) C 14 - H 15 0.00439 0.27764 138. BD*( 1) C 14 - H 16 0.00439 0.27762 139. BD*( 1) C 14 - H 17 0.00439 0.27761 ------------------------------- Total Lewis 49.72322 ( 99.4464%) Valence non-Lewis 0.22648 ( 0.4530%) Rydberg non-Lewis 0.05030 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JC22 16|03-May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||PMe4||1,1|C,-3.122206448,2.194861096 5,-0.042529761|H,-3.5049395865,3.2189439962,-0.0370417295|H,-3.5047963 874,1.6769985643,-0.9261042974|H,-3.4738520436,1.6777736708,0.85422979 89|C,-0.6830207303,0.5069390844,-0.0837512662|C,-0.6833184374,3.077217 8706,1.3973876605|H,0.4100873886,0.5097368811,-0.1035802313|H,-1.02218 27053,-0.0184561831,0.8129936958|H,-1.0533095015,-0.0198225121,-0.9673 166371|H,-1.0229630558,2.5650044649,2.301551456|H,0.4097915972,3.09267 1754,1.3853603198|H,-1.0533777483,4.1059018874,1.4097679659|P,-1.30604 82985,2.2132814247,-0.0742402314|C,-0.7353930146,3.0744341558,-1.56831 80028|H,0.3574449572,3.0903156736,-1.5950390725|H,-1.1058496717,2.5604 167793,-2.459290599|H,-1.1064552041,4.1028335714,-1.5705227788||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.8270104|RMSD=3.027e-009|RMSF=4.21 2e-005|Dipole=0.0001015,0.0001726,-0.0003897|Quadrupole=-0.0005455,0.0 001129,0.0004326,0.0002925,-0.0008417,-0.0011837|PG=C01 [X(C4H12P1)]|| @ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 8 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 21:29:41 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" ---- PMe4 ---- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.122206448,2.1948610965,-0.042529761 H,0,-3.5049395865,3.2189439962,-0.0370417295 H,0,-3.5047963874,1.6769985643,-0.9261042974 H,0,-3.4738520436,1.6777736708,0.8542297989 C,0,-0.6830207303,0.5069390844,-0.0837512662 C,0,-0.6833184374,3.0772178706,1.3973876605 H,0,0.4100873886,0.5097368811,-0.1035802313 H,0,-1.0221827053,-0.0184561831,0.8129936958 H,0,-1.0533095015,-0.0198225121,-0.9673166371 H,0,-1.0229630558,2.5650044649,2.301551456 H,0,0.4097915972,3.092671754,1.3853603198 H,0,-1.0533777483,4.1059018874,1.4097679659 P,0,-1.3060482985,2.2132814247,-0.0742402314 C,0,-0.7353930146,3.0744341558,-1.5683180028 H,0,0.3574449572,3.0903156736,-1.5950390725 H,0,-1.1058496717,2.5604167793,-2.459290599 H,0,-1.1064552041,4.1028335714,-1.5705227788 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8165 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.8166 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.8166 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.8165 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9805 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0457 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.9132 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.046 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 109.9116 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 109.9195 calculate D2E/DX2 analytically ! ! A7 A(7,5,8) 109.0434 calculate D2E/DX2 analytically ! ! A8 A(7,5,9) 108.9784 calculate D2E/DX2 analytically ! ! A9 A(7,5,13) 109.9138 calculate D2E/DX2 analytically ! ! A10 A(8,5,9) 109.0432 calculate D2E/DX2 analytically ! ! A11 A(8,5,13) 109.921 calculate D2E/DX2 analytically ! ! A12 A(9,5,13) 109.9166 calculate D2E/DX2 analytically ! ! A13 A(10,6,11) 109.0468 calculate D2E/DX2 analytically ! ! A14 A(10,6,12) 109.0448 calculate D2E/DX2 analytically ! ! A15 A(10,6,13) 109.9178 calculate D2E/DX2 analytically ! ! A16 A(11,6,12) 108.9808 calculate D2E/DX2 analytically ! ! A17 A(11,6,13) 109.9112 calculate D2E/DX2 analytically ! ! A18 A(12,6,13) 109.915 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 109.4795 calculate D2E/DX2 analytically ! ! A20 A(1,13,6) 109.4764 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 109.4668 calculate D2E/DX2 analytically ! ! A22 A(5,13,6) 109.4756 calculate D2E/DX2 analytically ! ! A23 A(5,13,14) 109.4672 calculate D2E/DX2 analytically ! ! A24 A(6,13,14) 109.4618 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 109.9392 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 109.9359 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 109.9364 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0031 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.9987 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.002 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) -179.9792 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,6) 60.0073 calculate D2E/DX2 analytically ! ! D3 D(2,1,13,14) -59.9817 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,5) -60.0359 calculate D2E/DX2 analytically ! ! D5 D(3,1,13,6) 179.9505 calculate D2E/DX2 analytically ! ! D6 D(3,1,13,14) 59.9616 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,5) 59.9921 calculate D2E/DX2 analytically ! ! D8 D(4,1,13,6) -60.0214 calculate D2E/DX2 analytically ! ! D9 D(4,1,13,14) 179.9896 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,1) 179.9582 calculate D2E/DX2 analytically ! ! D11 D(7,5,13,6) -60.0277 calculate D2E/DX2 analytically ! ! D12 D(7,5,13,14) 59.961 calculate D2E/DX2 analytically ! ! D13 D(8,5,13,1) -60.0146 calculate D2E/DX2 analytically ! ! D14 D(8,5,13,6) 59.9995 calculate D2E/DX2 analytically ! ! D15 D(8,5,13,14) 179.9882 calculate D2E/DX2 analytically ! ! D16 D(9,5,13,1) 60.0141 calculate D2E/DX2 analytically ! ! D17 D(9,5,13,6) -179.9718 calculate D2E/DX2 analytically ! ! D18 D(9,5,13,14) -59.9832 calculate D2E/DX2 analytically ! ! D19 D(10,6,13,1) 59.9859 calculate D2E/DX2 analytically ! ! D20 D(10,6,13,5) -60.03 calculate D2E/DX2 analytically ! ! D21 D(10,6,13,14) 179.978 calculate D2E/DX2 analytically ! ! D22 D(11,6,13,1) -179.9863 calculate D2E/DX2 analytically ! ! D23 D(11,6,13,5) 59.9977 calculate D2E/DX2 analytically ! ! D24 D(11,6,13,14) -59.9943 calculate D2E/DX2 analytically ! ! D25 D(12,6,13,1) -60.0418 calculate D2E/DX2 analytically ! ! D26 D(12,6,13,5) 179.9423 calculate D2E/DX2 analytically ! ! D27 D(12,6,13,14) 59.9503 calculate D2E/DX2 analytically ! ! D28 D(1,13,14,15) 179.981 calculate D2E/DX2 analytically ! ! D29 D(1,13,14,16) -60.0163 calculate D2E/DX2 analytically ! ! D30 D(1,13,14,17) 59.9833 calculate D2E/DX2 analytically ! ! D31 D(5,13,14,15) -60.0141 calculate D2E/DX2 analytically ! ! D32 D(5,13,14,16) 59.9887 calculate D2E/DX2 analytically ! ! D33 D(5,13,14,17) 179.9883 calculate D2E/DX2 analytically ! ! D34 D(6,13,14,15) 59.983 calculate D2E/DX2 analytically ! ! D35 D(6,13,14,16) 179.9858 calculate D2E/DX2 analytically ! ! D36 D(6,13,14,17) -60.0146 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122206 2.194861 -0.042530 2 1 0 -3.504940 3.218944 -0.037042 3 1 0 -3.504796 1.676999 -0.926104 4 1 0 -3.473852 1.677774 0.854230 5 6 0 -0.683021 0.506939 -0.083751 6 6 0 -0.683318 3.077218 1.397388 7 1 0 0.410087 0.509737 -0.103580 8 1 0 -1.022183 -0.018456 0.812994 9 1 0 -1.053310 -0.019823 -0.967317 10 1 0 -1.022963 2.565004 2.301551 11 1 0 0.409792 3.092672 1.385360 12 1 0 -1.053378 4.105902 1.409768 13 15 0 -1.306048 2.213281 -0.074240 14 6 0 -0.735393 3.074434 -1.568318 15 1 0 0.357445 3.090316 -1.595039 16 1 0 -1.105850 2.560417 -2.459291 17 1 0 -1.106455 4.102834 -1.570523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.779895 0.000000 4 H 1.093257 1.780600 1.780603 0.000000 5 C 2.966548 3.914126 3.168756 3.168501 0.000000 6 C 2.966495 3.168473 3.914073 3.168681 2.966497 7 H 3.914137 4.761477 4.167177 4.167337 1.093292 8 H 3.168721 4.167421 3.473097 2.981540 1.093262 9 H 3.168657 4.167194 2.981726 3.472591 1.093288 10 H 3.168366 3.472299 4.167231 2.981405 3.168732 11 H 3.914070 4.167048 4.761407 4.167340 3.168366 12 H 3.168801 2.981628 4.167172 3.473201 3.914115 13 P 1.816528 2.418236 2.418215 2.418305 1.816551 14 C 2.966236 3.167977 3.167785 3.913893 2.966262 15 H 3.914090 4.166763 4.166755 4.761620 3.168658 16 H 3.168605 3.472259 2.980945 4.167243 3.168397 17 H 3.168339 2.980864 3.471598 4.167122 3.914108 6 7 8 9 10 6 C 0.000000 7 H 3.168659 0.000000 8 H 3.168524 1.780588 0.000000 9 H 3.914126 1.779889 1.780583 0.000000 10 H 1.093267 3.473099 2.981623 4.167463 0.000000 11 H 1.093285 2.981358 3.472358 4.166938 1.780625 12 H 1.093292 4.167056 4.167426 4.761526 1.780609 13 P 1.816554 2.418273 2.418350 2.418308 2.418312 14 C 2.966164 3.167847 3.913932 3.168075 3.913835 15 H 3.168277 2.981041 4.167308 3.472351 4.167121 16 H 3.914024 3.471703 4.167185 2.981003 4.761566 17 H 3.168505 4.166793 4.761647 4.166890 4.167115 11 12 13 14 15 11 H 0.000000 12 H 1.779914 0.000000 13 P 2.418236 2.418292 0.000000 14 C 3.167964 3.167655 1.816453 0.000000 15 H 2.980860 3.471412 2.418518 1.093280 0.000000 16 H 4.166750 4.166640 2.418480 1.093291 1.780156 17 H 3.472272 2.980765 2.418493 1.093297 1.780112 16 17 16 H 0.000000 17 H 1.780157 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 1.255974 1.201248 0.528754 2 1 0 2.255582 0.812112 0.317523 3 1 0 1.120068 2.143213 -0.009291 4 1 0 1.165027 1.387222 1.602232 5 6 0 -1.655334 0.658325 0.355767 6 6 0 0.237472 -1.560107 0.899783 7 1 0 -2.417242 -0.059154 0.039528 8 1 0 -1.760937 0.841233 1.428435 9 1 0 -1.806191 1.597704 -0.182832 10 1 0 0.141905 -1.388185 1.975210 11 1 0 -0.515099 -2.288721 0.586684 12 1 0 1.231776 -1.963358 0.689938 13 15 0 -0.000014 0.000063 0.000150 14 6 0 0.161879 -0.299485 -1.784104 15 1 0 -0.590741 -1.022120 -2.110635 16 1 0 0.019976 0.635095 -2.333384 17 1 0 1.156139 -0.695873 -2.006860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088126 3.3087409 3.3083911 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6680780902 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\PMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010414 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10543386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.59D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.39D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.08D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.39D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.21D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.63D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 270 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99272 Alpha occ. eigenvalues -- -0.89086 -0.89085 -0.89084 -0.73299 -0.63381 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60227 -0.60227 -0.57881 Alpha occ. eigenvalues -- -0.57881 -0.57872 -0.53929 -0.53925 -0.53924 Alpha virt. eigenvalues -- -0.11006 -0.11005 -0.11004 -0.10154 -0.05108 Alpha virt. eigenvalues -- -0.04126 -0.04125 -0.03825 -0.03825 -0.03824 Alpha virt. eigenvalues -- 0.00633 0.00633 0.00641 0.02554 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19723 0.19723 0.19724 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29678 0.43574 0.43575 0.43579 Alpha virt. eigenvalues -- 0.46732 0.46733 0.46738 0.47398 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57663 0.57694 0.57697 0.68540 Alpha virt. eigenvalues -- 0.68541 0.68560 0.69738 0.69740 0.69741 Alpha virt. eigenvalues -- 0.71106 0.71608 0.71609 0.71621 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81614 0.81615 1.09567 Alpha virt. eigenvalues -- 1.09569 1.09571 1.22820 1.22820 1.22837 Alpha virt. eigenvalues -- 1.23841 1.30723 1.30724 1.50560 1.50583 Alpha virt. eigenvalues -- 1.50588 1.75105 1.85223 1.85223 1.85239 Alpha virt. eigenvalues -- 1.85326 1.87424 1.87425 1.87984 1.88009 Alpha virt. eigenvalues -- 1.88010 1.93268 1.93270 1.93271 1.96531 Alpha virt. eigenvalues -- 1.96534 1.96535 2.14678 2.14692 2.14695 Alpha virt. eigenvalues -- 2.19098 2.19099 2.19144 2.19417 2.19417 Alpha virt. eigenvalues -- 2.41951 2.47482 2.47485 2.47519 2.61139 Alpha virt. eigenvalues -- 2.61140 2.65348 2.65380 2.65382 2.67377 Alpha virt. eigenvalues -- 2.67378 2.67410 2.95831 3.00658 3.00661 Alpha virt. eigenvalues -- 3.00663 3.22448 3.22464 3.22465 3.24332 Alpha virt. eigenvalues -- 3.24333 3.25154 3.25155 3.25161 3.34971 Alpha virt. eigenvalues -- 4.26250 4.27341 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37611 1 1 C 1S 0.00000 -0.59083 0.68130 0.40929 0.07174 2 2S 0.00007 -0.02978 0.03443 0.02084 0.00378 3 2PX -0.00006 0.00021 -0.00018 -0.00011 -0.00002 4 2PY -0.00006 0.00015 -0.00022 -0.00009 -0.00001 5 2PZ -0.00003 0.00007 -0.00008 -0.00008 0.00003 6 3S 0.00069 0.00912 -0.01117 -0.00779 -0.00226 7 3PX 0.00005 -0.00050 0.00079 0.00123 0.00085 8 3PY 0.00005 -0.00029 0.00096 0.00112 0.00077 9 3PZ 0.00002 -0.00013 0.00035 0.00064 0.00019 10 4XX -0.00007 0.00536 -0.00626 -0.00376 -0.00066 11 4YY -0.00007 0.00541 -0.00618 -0.00377 -0.00067 12 4ZZ 0.00001 0.00533 -0.00613 -0.00365 -0.00065 13 4XY -0.00011 0.00009 -0.00013 -0.00014 -0.00005 14 4XZ -0.00005 0.00004 -0.00007 -0.00004 -0.00005 15 4YZ -0.00005 0.00005 -0.00005 -0.00004 -0.00005 16 2 H 1S -0.00007 0.00006 -0.00009 0.00000 0.00004 17 2S -0.00033 -0.00089 0.00169 0.00045 -0.00044 18 3PX 0.00004 -0.00015 0.00008 0.00010 0.00006 19 3PY 0.00000 0.00005 -0.00011 -0.00004 0.00000 20 3PZ 0.00000 0.00003 -0.00004 -0.00005 0.00002 21 3 H 1S -0.00007 0.00010 -0.00005 -0.00002 0.00004 22 2S -0.00033 -0.00154 0.00092 0.00079 -0.00043 23 3PX 0.00001 0.00007 -0.00001 -0.00004 0.00000 24 3PY 0.00004 -0.00007 0.00016 0.00005 0.00007 25 3PZ -0.00001 0.00007 -0.00010 -0.00007 0.00000 26 4 H 1S -0.00007 0.00009 -0.00007 0.00001 0.00001 27 2S -0.00033 -0.00150 0.00131 0.00008 0.00025 28 3PX 0.00001 0.00006 -0.00002 0.00000 -0.00003 29 3PY 0.00002 0.00000 -0.00001 0.00005 -0.00003 30 3PZ 0.00003 -0.00010 0.00016 0.00014 0.00000 31 5 C 1S 0.00000 0.79530 0.46030 0.36963 0.07011 32 2S 0.00007 0.04012 0.02329 0.01884 0.00370 33 2PX 0.00008 0.00033 0.00016 0.00012 0.00002 34 2PY -0.00003 -0.00011 -0.00011 -0.00004 0.00000 35 2PZ -0.00002 -0.00006 -0.00004 -0.00006 0.00004 36 3S 0.00069 -0.01256 -0.00772 -0.00717 -0.00224 37 3PX -0.00007 -0.00099 -0.00087 -0.00157 -0.00108 38 3PY 0.00003 0.00031 0.00054 0.00058 0.00041 39 3PZ 0.00001 0.00016 0.00020 0.00047 0.00007 40 4XX -0.00015 -0.00734 -0.00430 -0.00349 -0.00069 41 4YY 0.00000 -0.00718 -0.00412 -0.00333 -0.00062 42 4ZZ 0.00002 -0.00715 -0.00413 -0.00328 -0.00062 43 4XY 0.00008 0.00011 0.00004 0.00010 0.00004 44 4XZ 0.00004 0.00006 0.00004 0.00002 0.00006 45 4YZ -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 46 6 C 1S 0.00000 -0.06509 -0.55539 0.81656 0.08029 47 2S 0.00007 -0.00326 -0.02793 0.04138 0.00421 48 2PX -0.00001 0.00005 0.00003 -0.00004 -0.00001 49 2PY 0.00008 -0.00002 -0.00023 0.00028 0.00003 50 2PZ -0.00004 0.00001 0.00010 -0.00018 0.00003 51 3S 0.00069 0.00089 0.00817 -0.01416 -0.00239 52 3PX 0.00001 -0.00020 0.00000 0.00029 0.00017 53 3PY -0.00006 -0.00006 0.00020 -0.00189 -0.00107 54 3PZ 0.00003 0.00002 0.00001 0.00119 0.00044 55 4XX 0.00002 0.00057 0.00500 -0.00731 -0.00070 56 4YY -0.00013 0.00061 0.00507 -0.00759 -0.00076 57 4ZZ -0.00003 0.00059 0.00505 -0.00737 -0.00076 58 4XY 0.00003 0.00004 -0.00002 0.00005 0.00001 59 4XZ -0.00002 -0.00002 0.00001 -0.00003 -0.00001 60 4YZ 0.00010 -0.00001 -0.00008 0.00017 0.00008 61 7 H 1S -0.00007 -0.00009 -0.00007 0.00000 0.00004 62 2S -0.00033 0.00140 0.00132 0.00039 -0.00044 63 3PX -0.00004 -0.00013 0.00001 -0.00006 -0.00006 64 3PY -0.00001 -0.00014 -0.00009 -0.00006 -0.00003 65 3PZ 0.00000 -0.00006 -0.00003 -0.00005 0.00001 66 8 H 1S -0.00007 -0.00011 -0.00004 0.00002 0.00001 67 2S -0.00033 0.00184 0.00078 -0.00002 0.00025 68 3PX -0.00002 0.00004 -0.00001 -0.00004 0.00004 69 3PY 0.00001 0.00002 -0.00001 0.00004 -0.00001 70 3PZ 0.00003 0.00016 0.00012 0.00013 0.00000 71 9 H 1S -0.00007 -0.00011 -0.00002 -0.00002 0.00004 72 2S -0.00033 0.00179 0.00039 0.00069 -0.00044 73 3PX -0.00002 0.00003 -0.00005 0.00002 -0.00003 74 3PY 0.00003 0.00014 0.00012 0.00006 0.00006 75 3PZ -0.00001 -0.00009 -0.00007 -0.00006 0.00000 76 10 H 1S -0.00007 0.00002 0.00011 -0.00005 0.00001 77 2S -0.00033 -0.00024 -0.00167 0.00106 0.00027 78 3PX 0.00000 0.00004 0.00001 -0.00002 -0.00001 79 3PY -0.00001 -0.00001 -0.00008 0.00004 0.00004 80 3PZ 0.00004 0.00000 -0.00007 0.00022 -0.00001 81 11 H 1S -0.00007 0.00004 0.00008 -0.00007 0.00004 82 2S -0.00033 -0.00068 -0.00113 0.00146 -0.00042 83 3PX -0.00002 0.00001 0.00010 -0.00014 -0.00004 84 3PY -0.00003 -0.00006 0.00007 -0.00010 -0.00005 85 3PZ 0.00000 0.00001 0.00003 -0.00009 0.00002 86 12 H 1S -0.00007 -0.00002 0.00009 -0.00006 0.00004 87 2S -0.00033 0.00037 -0.00129 0.00143 -0.00042 88 3PX 0.00003 -0.00004 -0.00012 0.00018 0.00005 89 3PY -0.00003 0.00007 0.00001 -0.00004 -0.00003 90 3PZ 0.00000 -0.00001 0.00003 -0.00007 0.00002 91 13 P 1S 0.99624 0.00000 0.00000 -0.00001 -0.00001 92 2S 0.01418 -0.00002 -0.00009 -0.00025 -0.00020 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.02733 -0.00007 -0.00031 -0.00082 -0.00068 97 3PX 0.00000 -0.00050 -0.00001 0.00002 0.00004 98 3PY 0.00000 -0.00002 0.00049 -0.00012 -0.00007 99 3PZ 0.00000 -0.00002 0.00002 0.00032 -0.00039 100 4S 0.00415 0.00105 0.00438 0.01175 0.00963 101 4PX 0.00000 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0.73620 114 2PZ 0.66072 115 3S 0.69088 116 3PX 0.37151 117 3PY 0.36973 118 3PZ 0.28313 119 4XX -0.00820 120 4YY -0.00938 121 4ZZ -0.00510 122 4XY 0.00615 123 4XZ 0.00131 124 4YZ 0.00375 125 15 H 1S 0.51537 126 2S 0.27859 127 3PX 0.00482 128 3PY 0.00472 129 3PZ 0.00328 130 16 H 1S 0.51537 131 2S 0.27859 132 3PX 0.00233 133 3PY 0.00621 134 3PZ 0.00429 135 17 H 1S 0.51537 136 2S 0.27860 137 3PX 0.00685 138 3PY 0.00301 139 3PZ 0.00296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135645 0.377513 0.377513 0.377543 -0.032250 -0.032254 2 H 0.377513 0.484077 -0.016398 -0.016333 0.001668 -0.001797 3 H 0.377513 -0.016398 0.484082 -0.016332 -0.001796 0.001668 4 H 0.377543 -0.016333 -0.016332 0.483988 -0.001792 -0.001791 5 C -0.032250 0.001668 -0.001796 -0.001792 5.135664 -0.032253 6 C -0.032254 -0.001797 0.001668 -0.001791 -0.032253 5.135661 7 H 0.001667 -0.000029 0.000006 0.000006 0.377510 -0.001797 8 H -0.001791 0.000006 -0.000137 0.000785 0.377541 -0.001791 9 H -0.001796 0.000006 0.000783 -0.000137 0.377511 0.001667 10 H -0.001792 -0.000137 0.000006 0.000785 -0.001790 0.377540 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001797 0.377511 12 H -0.001795 0.000783 0.000006 -0.000137 0.001668 0.377513 13 P 0.345238 -0.021436 -0.021440 -0.021466 0.345231 0.345240 14 C -0.032250 -0.001794 -0.001794 0.001668 -0.032249 -0.032256 15 H 0.001667 0.000006 0.000006 -0.000029 -0.001794 -0.001795 16 H -0.001794 -0.000137 0.000786 0.000006 -0.001794 0.001668 17 H -0.001795 0.000786 -0.000138 0.000006 0.001667 -0.001794 7 8 9 10 11 12 1 C 0.001667 -0.001791 -0.001796 -0.001792 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000783 3 H 0.000006 -0.000137 0.000783 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377510 0.377541 0.377511 -0.001790 -0.001797 0.001668 6 C -0.001797 -0.001791 0.001667 0.377540 0.377511 0.377513 7 H 0.484083 -0.016334 -0.016400 -0.000137 0.000784 0.000006 8 H -0.016334 0.483996 -0.016335 0.000785 -0.000137 0.000006 9 H -0.016400 -0.016335 0.484085 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484001 -0.016332 -0.016333 11 H 0.000784 -0.000137 0.000006 -0.016332 0.484086 -0.016398 12 H 0.000006 0.000006 -0.000029 -0.016333 -0.016398 0.484080 13 P -0.021433 -0.021464 -0.021436 -0.021469 -0.021438 -0.021435 14 C -0.001794 0.001668 -0.001793 0.001668 -0.001794 -0.001795 15 H 0.000786 0.000006 -0.000137 0.000006 0.000786 -0.000138 16 H -0.000138 0.000006 0.000786 -0.000029 0.000006 0.000006 17 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000786 13 14 15 16 17 1 C 0.345238 -0.032250 0.001667 -0.001794 -0.001795 2 H -0.021436 -0.001794 0.000006 -0.000137 0.000786 3 H -0.021440 -0.001794 0.000006 0.000786 -0.000138 4 H -0.021466 0.001668 -0.000029 0.000006 0.000006 5 C 0.345231 -0.032249 -0.001794 -0.001794 0.001667 6 C 0.345240 -0.032256 -0.001795 0.001668 -0.001794 7 H -0.021433 -0.001794 0.000786 -0.000138 0.000006 8 H -0.021464 0.001668 0.000006 0.000006 -0.000029 9 H -0.021436 -0.001793 -0.000137 0.000786 0.000006 10 H -0.021469 0.001668 0.000006 -0.000029 0.000006 11 H -0.021438 -0.001794 0.000786 0.000006 -0.000137 12 H -0.021435 -0.001795 -0.000138 0.000006 0.000786 13 P 13.150998 0.345245 -0.021430 -0.021436 -0.021429 14 C 0.345245 5.135820 0.377517 0.377515 0.377512 15 H -0.021430 0.377517 0.484067 -0.016367 -0.016372 16 H -0.021436 0.377515 -0.016367 0.484077 -0.016368 17 H -0.021429 0.377512 -0.016372 -0.016368 0.484078 Mulliken charges: 1 1 C -0.510937 2 H 0.193212 3 H 0.193209 4 H 0.193226 5 C -0.510944 6 C -0.510939 7 H 0.193209 8 H 0.193223 9 H 0.193209 10 H 0.193218 11 H 0.193206 12 H 0.193207 13 P 0.725358 14 C -0.511093 15 H 0.193215 16 H 0.193209 17 H 0.193211 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068696 6 C 0.068693 13 P 0.725358 14 C 0.068542 APT charges: 1 1 C -0.269484 2 H 0.068797 3 H 0.068793 4 H 0.068857 5 C -0.269481 6 C -0.269458 7 H 0.068788 8 H 0.068853 9 H 0.068795 10 H 0.068844 11 H 0.068784 12 H 0.068793 13 P 1.252384 14 C -0.269680 15 H 0.068811 16 H 0.068805 17 H 0.068801 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063037 5 C -0.063046 6 C -0.063038 13 P 1.252384 14 C -0.063263 Electronic spatial extent (au): = 603.1581 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0011 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2653 YY= -31.2659 ZZ= -31.2626 XY= -0.0002 XZ= -0.0004 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0007 YY= -0.0013 ZZ= 0.0020 XY= -0.0002 XZ= -0.0004 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0923 YYY= -0.7857 ZZZ= -2.0453 XYY= 0.7294 XXY= 1.5533 XXZ= 0.7693 XZZ= 0.3637 YZZ= -0.7693 YYZ= 1.2587 XYZ= 0.0698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.2968 YYYY= -238.6849 ZZZZ= -232.0394 XXXY= -1.5355 XXXZ= -1.3733 YYYX= 1.9497 YYYZ= -5.7397 ZZZX= -1.5551 ZZZY= 1.8958 XXYY= -77.4369 XXZZ= -83.9939 YYZZ= -79.6001 XXYZ= 3.8560 YYXZ= 2.9239 ZZXY= -0.4175 N-N= 2.626680780902D+02 E-N=-1.693553052639D+03 KE= 4.978538116293D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342847 106.043708 2 O -10.376131 15.881646 3 O -10.376129 15.881705 4 O -10.376126 15.882088 5 O -10.376109 15.881940 6 O -6.808260 15.682461 7 O -4.969804 14.704878 8 O -4.969802 14.704875 9 O -4.969802 14.704875 10 O -0.992716 1.499288 11 O -0.890857 1.374139 12 O -0.890849 1.374132 13 O -0.890837 1.374158 14 O -0.732985 1.627814 15 O -0.633812 1.029555 16 O -0.633708 1.029670 17 O -0.633707 1.029665 18 O -0.602275 0.965654 19 O -0.602272 0.965658 20 O -0.578811 1.048132 21 O -0.578807 1.048127 22 O -0.578721 1.048145 23 O -0.539294 1.381618 24 O -0.539249 1.381476 25 O -0.539240 1.381498 26 V -0.110064 1.504509 27 V -0.110045 1.504254 28 V -0.110041 1.504171 29 V -0.101542 0.893003 30 V -0.051076 2.726233 31 V -0.041255 0.829305 32 V -0.041251 0.829310 33 V -0.038247 0.862852 34 V -0.038245 0.862947 35 V -0.038244 0.862959 36 V 0.006330 1.143714 37 V 0.006334 1.143734 38 V 0.006410 1.143352 39 V 0.025536 1.012221 40 V 0.025591 1.012140 41 V 0.025595 1.012136 42 V 0.197227 1.952247 43 V 0.197231 1.951860 44 V 0.197238 1.951854 45 V 0.247579 1.735024 46 V 0.247582 1.735031 47 V 0.296780 1.650627 48 V 0.435741 1.925283 49 V 0.435753 1.925248 50 V 0.435787 1.924785 51 V 0.467323 1.878299 52 V 0.467334 1.878373 53 V 0.467381 1.878577 54 V 0.473983 1.859377 55 V 0.569671 1.890982 56 V 0.569675 1.890991 57 V 0.576631 1.779244 58 V 0.576942 1.779613 59 V 0.576967 1.779641 60 V 0.685401 2.264677 61 V 0.685407 2.264779 62 V 0.685601 2.265814 63 V 0.697380 2.477329 64 V 0.697403 2.477596 65 V 0.697406 2.477601 66 V 0.711064 2.552024 67 V 0.716080 2.657960 68 V 0.716089 2.657876 69 V 0.716213 2.657330 70 V 0.741097 2.422184 71 V 0.741099 2.422183 72 V 0.816126 2.752436 73 V 0.816138 2.752445 74 V 0.816147 2.752543 75 V 1.095666 2.254688 76 V 1.095691 2.254715 77 V 1.095709 2.254725 78 V 1.228200 2.454482 79 V 1.228202 2.454480 80 V 1.228375 2.454681 81 V 1.238412 2.314763 82 V 1.307232 2.554028 83 V 1.307238 2.554037 84 V 1.505596 2.729126 85 V 1.505832 2.729372 86 V 1.505882 2.729426 87 V 1.751046 3.728107 88 V 1.852226 2.841632 89 V 1.852232 2.841642 90 V 1.852390 2.841380 91 V 1.853264 2.835600 92 V 1.874242 3.113304 93 V 1.874250 3.113312 94 V 1.879836 3.196778 95 V 1.880092 3.197207 96 V 1.880102 3.197203 97 V 1.932679 3.277359 98 V 1.932702 3.277002 99 V 1.932713 3.277011 100 V 1.965314 3.591509 101 V 1.965336 3.591503 102 V 1.965355 3.591543 103 V 2.146779 3.208573 104 V 2.146924 3.208823 105 V 2.146946 3.208860 106 V 2.190981 3.327787 107 V 2.190993 3.327802 108 V 2.191443 3.328509 109 V 2.194166 3.379301 110 V 2.194171 3.379301 111 V 2.419506 3.506991 112 V 2.474816 3.540096 113 V 2.474848 3.540136 114 V 2.475187 3.540568 115 V 2.611387 3.783969 116 V 2.611395 3.783982 117 V 2.653476 3.780318 118 V 2.653802 3.780771 119 V 2.653816 3.780786 120 V 2.673767 3.825198 121 V 2.673778 3.825215 122 V 2.674096 3.825688 123 V 2.958311 5.191600 124 V 3.006585 4.925762 125 V 3.006608 4.925896 126 V 3.006627 4.925929 127 V 3.224483 5.073503 128 V 3.224645 5.073279 129 V 3.224650 5.073291 130 V 3.243320 5.076186 131 V 3.243325 5.076194 132 V 3.251543 5.055388 133 V 3.251555 5.055408 134 V 3.251612 5.055254 135 V 3.349707 10.516267 136 V 4.262501 9.986698 137 V 4.273407 10.005127 138 V 4.273418 10.005011 139 V 4.273424 10.004997 Total kinetic energy from orbitals= 4.978538116293D+02 Exact polarizability: 60.523 -0.001 60.523 0.000 0.001 60.522 Approx polarizability: 83.298 -0.001 83.297 0.000 0.001 83.296 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PMe4 Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25528 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00822 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.26651 -0.32341 6 C 1 px Ryd( 3p) 0.00172 0.48415 7 C 1 py Val( 2p) 1.27086 -0.32162 8 C 1 py Ryd( 3p) 0.00165 0.48574 9 C 1 pz Val( 2p) 1.30849 -0.30610 10 C 1 pz Ryd( 3p) 0.00102 0.49990 11 C 1 dxy Ryd( 3d) 0.00104 2.01623 12 C 1 dxz Ryd( 3d) 0.00036 1.84316 13 C 1 dyz Ryd( 3d) 0.00054 2.05478 14 C 1 dx2y2 Ryd( 3d) 0.00028 2.04789 15 C 1 dz2 Ryd( 3d) 0.00079 2.26536 16 H 2 S Val( 1S) 0.70116 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00032 2.71965 19 H 2 py Ryd( 2p) 0.00010 2.21297 20 H 2 pz Ryd( 2p) 0.00006 2.16325 21 H 3 S Val( 1S) 0.70116 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49631 23 H 3 px Ryd( 2p) 0.00007 2.13669 24 H 3 py Ryd( 2p) 0.00029 2.65459 25 H 3 pz Ryd( 2p) 0.00011 2.30459 26 H 4 S Val( 1S) 0.70116 -0.07622 27 H 4 S Ryd( 2S) 0.00056 0.49625 28 H 4 px Ryd( 2p) 0.00007 2.13119 29 H 4 py Ryd( 2p) 0.00008 2.15030 30 H 4 pz Ryd( 2p) 0.00033 2.81428 31 C 5 S Cor( 1S) 1.99942 -10.25528 32 C 5 S Val( 2S) 1.20599 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00824 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.22894 -0.33889 36 C 5 px Ryd( 3p) 0.00234 0.47013 37 C 5 py Val( 2p) 1.30348 -0.30818 38 C 5 py Ryd( 3p) 0.00110 0.49792 39 C 5 pz Val( 2p) 1.31343 -0.30406 40 C 5 pz Ryd( 3p) 0.00094 0.50177 41 C 5 dxy Ryd( 3d) 0.00070 2.07437 42 C 5 dxz Ryd( 3d) 0.00022 1.82335 43 C 5 dyz Ryd( 3d) 0.00057 2.10365 44 C 5 dx2y2 Ryd( 3d) 0.00066 1.96853 45 C 5 dz2 Ryd( 3d) 0.00087 2.25747 46 C 6 S Cor( 1S) 1.99942 -10.25528 47 C 6 S Val( 2S) 1.20599 -0.52900 48 C 6 S Ryd( 3S) 0.00142 1.00823 49 C 6 S Ryd( 4S) 0.00001 4.10824 50 C 6 px Val( 2p) 1.31565 -0.30316 51 C 6 px Ryd( 3p) 0.00090 0.50247 52 C 6 py Val( 2p) 1.23882 -0.33480 53 C 6 py Ryd( 3p) 0.00218 0.47387 54 C 6 pz Val( 2p) 1.29136 -0.31316 55 C 6 pz Ryd( 3p) 0.00131 0.49349 56 C 6 dxy Ryd( 3d) 0.00046 2.15175 57 C 6 dxz Ryd( 3d) 0.00035 1.89075 58 C 6 dyz Ryd( 3d) 0.00084 1.92666 59 C 6 dx2y2 Ryd( 3d) 0.00076 1.98078 60 C 6 dz2 Ryd( 3d) 0.00060 2.27745 61 H 7 S Val( 1S) 0.70115 -0.07626 62 H 7 S Ryd( 2S) 0.00056 0.49631 63 H 7 px Ryd( 2p) 0.00025 2.46595 64 H 7 py Ryd( 2p) 0.00017 2.43311 65 H 7 pz Ryd( 2p) 0.00007 2.19678 66 H 8 S Val( 1S) 0.70116 -0.07622 67 H 8 S Ryd( 2S) 0.00056 0.49625 68 H 8 px Ryd( 2p) 0.00010 2.12553 69 H 8 py Ryd( 2p) 0.00007 2.15718 70 H 8 pz Ryd( 2p) 0.00032 2.81306 71 H 9 S Val( 1S) 0.70115 -0.07625 72 H 9 S Ryd( 2S) 0.00056 0.49630 73 H 9 px Ryd( 2p) 0.00010 2.13284 74 H 9 py Ryd( 2p) 0.00027 2.65608 75 H 9 pz Ryd( 2p) 0.00011 2.30693 76 H 10 S Val( 1S) 0.70117 -0.07622 77 H 10 S Ryd( 2S) 0.00056 0.49626 78 H 10 px Ryd( 2p) 0.00005 2.14499 79 H 10 py Ryd( 2p) 0.00009 2.13531 80 H 10 pz Ryd( 2p) 0.00034 2.81547 81 H 11 S Val( 1S) 0.70116 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49631 83 H 11 px Ryd( 2p) 0.00018 2.46867 84 H 11 py Ryd( 2p) 0.00023 2.43857 85 H 11 pz Ryd( 2p) 0.00008 2.18863 86 H 12 S Val( 1S) 0.70116 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00028 2.71805 89 H 12 py Ryd( 2p) 0.00013 2.21988 90 H 12 pz Ryd( 2p) 0.00007 2.15791 91 P 13 S Cor( 1S) 2.00000 -76.49176 92 P 13 S Cor( 2S) 1.99865 -7.46645 93 P 13 S Val( 3S) 1.03703 -0.56891 94 P 13 S Ryd( 4S) 0.00204 0.50121 95 P 13 S Ryd( 5S) 0.00000 3.25247 96 P 13 px Cor( 2p) 1.99983 -4.96018 97 P 13 px Val( 3p) 0.75044 -0.24744 98 P 13 px Ryd( 4p) 0.00056 0.22896 99 P 13 py Cor( 2p) 1.99983 -4.96018 100 P 13 py Val( 3p) 0.75045 -0.24745 101 P 13 py Ryd( 4p) 0.00056 0.22895 102 P 13 pz Cor( 2p) 1.99983 -4.96018 103 P 13 pz Val( 3p) 0.75040 -0.24747 104 P 13 pz Ryd( 4p) 0.00056 0.22888 105 P 13 dxy Ryd( 3d) 0.00958 0.82028 106 P 13 dxz Ryd( 3d) 0.00578 0.69425 107 P 13 dyz Ryd( 3d) 0.00832 0.77856 108 P 13 dx2y2 Ryd( 3d) 0.00837 0.78022 109 P 13 dz2 Ryd( 3d) 0.01090 0.86407 110 C 14 S Cor( 1S) 1.99942 -10.25526 111 C 14 S Val( 2S) 1.20598 -0.52899 112 C 14 S Ryd( 3S) 0.00142 1.00834 113 C 14 S Ryd( 4S) 0.00001 4.10821 114 C 14 px Val( 2p) 1.31668 -0.30276 115 C 14 px Ryd( 3p) 0.00088 0.50299 116 C 14 py Val( 2p) 1.31463 -0.30360 117 C 14 py Ryd( 3p) 0.00092 0.50223 118 C 14 pz Val( 2p) 1.21472 -0.34480 119 C 14 pz Ryd( 3p) 0.00258 0.46480 120 C 14 dxy Ryd( 3d) 0.00069 2.21885 121 C 14 dxz Ryd( 3d) 0.00010 1.82968 122 C 14 dyz Ryd( 3d) 0.00033 2.02238 123 C 14 dx2y2 Ryd( 3d) 0.00060 2.12119 124 C 14 dz2 Ryd( 3d) 0.00129 2.03529 125 H 15 S Val( 1S) 0.70114 -0.07622 126 H 15 S Ryd( 2S) 0.00056 0.49626 127 H 15 px Ryd( 2p) 0.00018 2.46941 128 H 15 py Ryd( 2p) 0.00017 2.44576 129 H 15 pz Ryd( 2p) 0.00013 2.18074 130 H 16 S Val( 1S) 0.70114 -0.07623 131 H 16 S Ryd( 2S) 0.00056 0.49627 132 H 16 px Ryd( 2p) 0.00005 2.15174 133 H 16 py Ryd( 2p) 0.00025 2.64657 134 H 16 pz Ryd( 2p) 0.00018 2.29757 135 H 17 S Val( 1S) 0.70114 -0.07624 136 H 17 S Ryd( 2S) 0.00056 0.49628 137 H 17 px Ryd( 2p) 0.00028 2.71765 138 H 17 py Ryd( 2p) 0.00009 2.23217 139 H 17 pz Ryd( 2p) 0.00012 2.14605 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06008 1.99942 5.05183 0.00883 7.06008 H 2 0.29780 0.00000 0.70116 0.00104 0.70220 H 3 0.29780 0.00000 0.70116 0.00104 0.70220 H 4 0.29779 0.00000 0.70116 0.00104 0.70221 C 5 -1.06008 1.99942 5.05184 0.00883 7.06008 C 6 -1.06007 1.99942 5.05183 0.00883 7.06007 H 7 0.29780 0.00000 0.70115 0.00104 0.70220 H 8 0.29779 0.00000 0.70116 0.00104 0.70221 H 9 0.29780 0.00000 0.70115 0.00104 0.70220 H 10 0.29779 0.00000 0.70117 0.00104 0.70221 H 11 0.29779 0.00000 0.70116 0.00104 0.70221 H 12 0.29780 0.00000 0.70116 0.00104 0.70220 P 13 1.66688 9.99814 3.28832 0.04666 13.33312 C 14 -1.06026 1.99942 5.05202 0.00882 7.06026 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29781 0.00000 0.70114 0.00104 0.70219 H 17 0.29782 0.00000 0.70114 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) P 13 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72322 0.27678 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72742 ( 99.148% of 32) ================== ============================ Total Lewis 49.72322 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22648 ( 0.453% of 50) Rydberg non-Lewis 0.05030 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27678 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7897 0.0135 -0.3132 0.0158 -0.1692 0.0071 -0.0142 -0.0074 0.0055 0.0077 -0.0091 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0212 0.0052 0.0031 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1123 0.0159 0.7442 0.0130 -0.4288 0.0078 -0.0065 0.0064 -0.0160 -0.0096 -0.0006 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0003 -0.0200 0.0093 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.0763 0.0159 0.1438 0.0146 0.8507 0.0043 0.0009 -0.0077 0.0021 0.0010 0.0191 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0005 -0.0057 -0.0213 4. (1.98030) BD ( 1) C 1 - P 13 ( 59.57%) 0.7718* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.5975 -0.0110 0.5714 -0.0105 0.2514 -0.0046 -0.0230 -0.0101 -0.0097 -0.0010 0.0108 ( 40.43%) 0.6359* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.5953 0.0009 0.0000 -0.5694 0.0008 0.0000 -0.2506 0.0004 -0.0731 -0.0322 -0.0308 -0.0033 0.0344 5. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5996 -0.0190 -0.5721 0.0097 -0.2521 0.0051 0.0145 0.0065 0.0100 -0.0043 -0.0077 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0174 0.0124 0.0054 6. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.0785 -0.0204 0.1431 0.0078 0.8506 0.0021 -0.0006 0.0026 0.0039 0.0010 0.0202 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0049 -0.0046 -0.0210 7. (1.98385) BD ( 1) C 5 - H 9 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1142 -0.0203 0.7440 0.0062 -0.4287 0.0056 0.0004 -0.0014 -0.0170 -0.0117 -0.0014 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0190 0.0096 8. (1.98030) BD ( 1) C 5 - P 13 ( 59.57%) 0.7718* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.7874 -0.0145 -0.3131 0.0057 -0.1691 0.0031 -0.0166 -0.0090 0.0036 0.0176 -0.0128 ( 40.43%) 0.6359* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.7846 0.0011 0.0000 0.3121 -0.0004 0.0000 0.1686 -0.0002 -0.0528 -0.0285 0.0113 0.0559 -0.0408 9. (1.98386) BD ( 1) C 6 - H 10 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.0767 0.0032 0.1416 -0.0198 0.8510 0.0089 -0.0018 -0.0039 0.0106 -0.0029 0.0170 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0014 -0.0005 -0.0220 10. (1.98385) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5986 -0.0046 0.5734 0.0179 0.2514 -0.0119 -0.0143 -0.0114 -0.0066 -0.0043 0.0057 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0138 -0.0166 -0.0043 11. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7890 0.0008 -0.3149 -0.0186 -0.1694 0.0117 -0.0076 -0.0103 0.0012 0.0142 -0.0080 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0193 0.0104 0.0024 12. (1.98030) BD ( 1) C 6 - P 13 ( 59.57%) 0.7718* C 6 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.1130 0.0021 0.7422 -0.0136 -0.4279 0.0079 -0.0056 0.0033 -0.0214 -0.0181 -0.0038 ( 40.43%) 0.6359* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.1126 -0.0002 0.0000 -0.7395 0.0011 0.0000 0.4265 -0.0006 -0.0180 0.0104 -0.0680 -0.0576 -0.0122 13. (1.98031) BD ( 1) P 13 - C 14 ( 40.43%) 0.6358* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0767 -0.0001 0.0000 -0.1420 0.0002 0.0000 -0.8458 0.0012 -0.0023 -0.0140 0.0259 -0.0015 0.0875 ( 59.57%) 0.7718* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.0770 0.0014 0.1425 -0.0026 0.8487 -0.0156 -0.0007 -0.0044 0.0081 -0.0005 0.0275 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5983 -0.0036 0.5729 0.0022 0.2532 0.0215 -0.0182 -0.0028 -0.0032 -0.0021 0.0088 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0140 -0.0142 -0.0093 15. (1.98386) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1133 0.0023 0.7433 -0.0058 -0.4301 -0.0211 -0.0054 0.0016 -0.0108 -0.0157 -0.0057 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0024 -0.0172 0.0136 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7891 -0.0001 -0.3138 -0.0029 -0.1708 -0.0218 -0.0121 -0.0007 0.0006 0.0141 -0.0092 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0191 0.0080 0.0074 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) P 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99865) CR ( 2) P 13 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99983) CR ( 3) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 4) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 5) P 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0127 0.4141 0.0122 0.3974 0.0054 0.1765 0.1317 0.0578 0.0552 0.0061 -0.0624 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0008 0.0001 0.0049 0.6658 -0.0051 -0.6881 -0.0001 -0.0160 0.0482 0.0030 -0.0249 -0.2773 0.0562 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0014 0.0001 0.0014 0.1904 0.0015 0.2056 -0.0068 -0.9156 -0.0192 0.0927 0.1771 0.0234 0.2055 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0477 0.0197 -0.5199 0.0188 -0.4972 0.0083 -0.2188 0.3539 0.1558 0.1490 0.0158 -0.1666 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.06%)p99.99( 7.85%)d99.99( 92.09%) 32. (0.00001) RY*( 7) C 1 s( 2.51%)p 0.39( 0.97%)d38.43( 96.52%) 33. (0.00001) RY*( 8) C 1 s( 1.73%)p 1.58( 2.74%)d55.16( 95.53%) 34. (0.00000) RY*( 9) C 1 s( 80.98%)p 0.02( 1.23%)d 0.22( 17.79%) 35. (0.00001) RY*(10) C 1 s( 1.92%)p 2.74( 5.24%)d48.44( 92.84%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1056 -0.1736 -0.0790 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.86( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1668 -0.1019 -0.0967 41. (0.00006) RY*( 2) H 3 s( 2.89%)p33.56( 97.11%) 42. (0.00006) RY*( 3) H 3 s( 1.68%)p58.44( 98.32%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.1649 -0.1429 -0.0090 45. (0.00006) RY*( 2) H 4 s( 2.77%)p35.06( 97.23%) 46. (0.00006) RY*( 3) H 4 s( 1.82%)p54.01( 98.18%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0168 -0.5465 0.0067 0.2181 0.0036 0.1193 -0.0950 -0.0511 0.0203 0.1008 -0.0739 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0026 -0.3542 -0.0066 -0.8897 0.0000 0.0007 -0.2185 -0.0137 -0.0583 -0.1739 0.0376 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0014 0.0001 -0.0013 -0.1755 0.0005 0.0692 -0.0070 -0.9388 0.0006 -0.1880 0.1226 0.0121 0.1806 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0477 -0.0259 0.6852 0.0103 -0.2725 0.0056 -0.1472 -0.2556 -0.1382 0.0550 0.2706 -0.1977 52. (0.00002) RY*( 5) C 5 s( 19.64%)p 0.33( 6.51%)d 3.76( 73.85%) 53. (0.00002) RY*( 6) C 5 s( 8.73%)p 0.82( 7.18%)d 9.64( 84.09%) 54. (0.00001) RY*( 7) C 5 s( 1.80%)p 2.40( 4.33%)d52.17( 93.87%) 55. (0.00000) RY*( 8) C 5 s( 0.18%)p13.64( 2.45%)d99.99( 97.37%) 56. (0.00000) RY*( 9) C 5 s( 80.76%)p 0.02( 1.23%)d 0.22( 18.01%) 57. (0.00000) RY*(10) C 5 s( 4.46%)p 0.52( 2.31%)d20.89( 93.23%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0024 0.0779 -0.0158 -0.5144 0.0092 0.2996 -0.0325 0.0187 -0.1223 -0.1039 -0.0227 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 0.0070 0.9493 0.0008 0.1132 -0.0004 -0.0537 0.2679 -0.0279 0.0008 -0.0967 0.0334 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0021 0.0002 0.0001 0.0102 -0.0036 -0.4786 -0.0061 -0.8292 -0.0174 -0.0066 -0.0849 0.0465 0.2710 61. (0.00016) RY*( 4) C 6 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0477 0.0037 -0.0983 -0.0244 0.6458 0.0141 -0.3724 -0.0869 0.0501 -0.3293 -0.2788 -0.0589 62. (0.00003) RY*( 5) C 6 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 63. (0.00001) RY*( 6) C 6 s( 0.06%)p99.99( 7.57%)d99.99( 92.38%) 64. (0.00000) RY*( 7) C 6 s( 0.11%)p 1.03( 0.11%)d99.99( 99.78%) 65. (0.00000) RY*( 8) C 6 s( 79.92%)p 0.02( 1.37%)d 0.23( 18.71%) 66. (0.00000) RY*( 9) C 6 s( 6.90%)p 0.20( 1.41%)d13.28( 91.68%) 67. (0.00001) RY*(10) C 6 s( 0.20%)p37.26( 7.57%)d99.99( 92.23%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1692 -0.1223 -0.0627 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.87( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.2050 -0.0739 0.0130 73. (0.00007) RY*( 2) H 8 s( 4.59%)p20.79( 95.41%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2021 -0.0331 -0.0747 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.87( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00059) RY*( 1) H 10 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.0354 0.2080 -0.0562 81. (0.00007) RY*( 2) H 10 s( 4.59%)p20.78( 95.41%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0707 0.1588 -0.1316 85. (0.00006) RY*( 2) H 11 s( 2.55%)p38.28( 97.45%) 86. (0.00006) RY*( 3) H 11 s( 2.03%)p48.26( 97.97%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0235 0.1763 -0.1261 89. (0.00006) RY*( 2) H 12 s( 2.87%)p33.84( 97.13%) 90. (0.00006) RY*( 3) H 12 s( 1.70%)p57.68( 98.30%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00546) RY*( 1) P 13 s( 0.00%)p 1.00( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0846 -0.0970 0.0000 -0.0633 -0.0726 0.0000 0.0081 0.0093 0.8286 0.3158 0.4333 -0.0055 -0.0064 93. (0.00546) RY*( 2) P 13 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0616 0.0706 0.0000 -0.0774 -0.0887 0.0000 0.0381 0.0439 -0.1966 -0.2644 0.5776 0.7290 -0.0174 94. (0.00545) RY*( 3) P 13 s( 0.00%)p 1.00( 2.62%)d37.19( 97.38%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0169 -0.0194 0.0000 0.0351 0.0404 0.0000 0.0986 0.1138 -0.0293 -0.1186 0.1546 -0.1508 0.9551 95. (0.00448) RY*( 4) P 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.4031 0.8935 0.1224 0.1208 0.0979 96. (0.00448) RY*( 5) P 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0000 0.0000 0.0001 -0.3036 -0.1138 0.6520 -0.6453 -0.2309 97. (0.00204) RY*( 6) P 13 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00048) RY*( 7) P 13 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0003 0.0000 0.0117 -0.9925 -0.0041 -0.0224 0.0474 0.0147 0.1089 99. (0.00048) RY*( 8) P 13 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0007 0.0000 0.0000 0.0024 0.0943 0.0479 0.0043 -0.0553 0.0191 100. (0.00048) RY*( 9) P 13 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0003 0.0440 0.0043 0.0775 0.0707 -0.0410 101. (0.00000) RY*(10) P 13 s(100.00%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0016 0.0533 -0.0030 -0.0982 -0.0181 -0.5900 -0.0042 -0.0253 0.0469 -0.0027 0.1574 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0071 0.9537 0.0001 0.0113 0.0006 0.0845 0.1453 0.2311 0.0058 -0.0843 0.0377 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0028 -0.0070 -0.9444 0.0012 0.1577 -0.0377 -0.0039 -0.2686 -0.0600 0.0770 105. (0.00016) RY*( 4) C 14 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0478 0.0025 -0.0670 -0.0047 0.1240 -0.0279 0.7385 -0.0114 -0.0678 0.1254 -0.0075 0.4234 106. (0.00003) RY*( 5) C 14 s( 28.34%)p 0.21( 5.98%)d 2.32( 65.68%) 107. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) 108. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 5.90%)d15.96( 94.10%) 109. (0.00000) RY*( 8) C 14 s( 0.01%)p 1.00( 2.46%)d39.57( 97.53%) 110. (0.00000) RY*( 9) C 14 s( 0.02%)p28.04( 0.64%)d99.99( 99.34%) 111. (0.00000) RY*(10) C 14 s( 87.19%)p 0.02( 1.31%)d 0.13( 11.51%) 112. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0611 -0.0010 0.2088 113. (0.00007) RY*( 2) H 15 s( 4.56%)p20.95( 95.44%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0282 0.0885 0.1968 117. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0331 0.0166 0.2144 121. (0.00007) RY*( 2) H 17 s( 4.56%)p20.95( 95.44%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7897 -0.0135 0.3132 -0.0158 0.1692 -0.0071 0.0142 0.0074 -0.0055 -0.0077 0.0091 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0212 -0.0052 -0.0031 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1123 -0.0159 -0.7442 -0.0130 0.4288 -0.0078 0.0065 -0.0064 0.0160 0.0096 0.0006 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0003 0.0200 -0.0093 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.0763 -0.0159 -0.1438 -0.0146 -0.8507 -0.0043 -0.0009 0.0077 -0.0021 -0.0010 -0.0191 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0005 0.0057 0.0213 127. (0.04345) BD*( 1) C 1 - P 13 ( 40.43%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.5975 0.0110 -0.5714 0.0105 -0.2514 0.0046 0.0230 0.0101 0.0097 0.0010 -0.0108 ( 59.57%) -0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5953 -0.0009 0.0000 0.5694 -0.0008 0.0000 0.2506 -0.0004 0.0731 0.0322 0.0308 0.0033 -0.0344 128. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5996 0.0190 0.5721 -0.0097 0.2521 -0.0051 -0.0145 -0.0065 -0.0100 0.0043 0.0077 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0174 -0.0124 -0.0054 129. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.0785 0.0204 -0.1431 -0.0078 -0.8506 -0.0021 0.0006 -0.0026 -0.0039 -0.0010 -0.0202 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0049 0.0046 0.0210 130. (0.00439) BD*( 1) C 5 - H 9 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1142 0.0203 -0.7440 -0.0062 0.4287 -0.0056 -0.0004 0.0014 0.0170 0.0117 0.0014 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0190 -0.0096 131. (0.04345) BD*( 1) C 5 - P 13 ( 40.43%) 0.6359* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.7874 0.0145 0.3131 -0.0057 0.1691 -0.0031 0.0166 0.0090 -0.0036 -0.0176 0.0128 ( 59.57%) -0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.7846 -0.0011 0.0000 -0.3121 0.0004 0.0000 -0.1686 0.0002 0.0528 0.0285 -0.0113 -0.0559 0.0408 132. (0.00439) BD*( 1) C 6 - H 10 ( 35.22%) 0.5934* C 6 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.0767 -0.0032 -0.1416 0.0198 -0.8510 -0.0089 0.0018 0.0039 -0.0106 0.0029 -0.0170 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0014 0.0005 0.0220 133. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5986 0.0046 -0.5734 -0.0179 -0.2514 0.0119 0.0143 0.0114 0.0066 0.0043 -0.0057 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0138 0.0166 0.0043 134. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7890 -0.0008 0.3149 0.0186 0.1694 -0.0117 0.0076 0.0103 -0.0012 -0.0142 0.0080 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0193 -0.0104 -0.0024 135. (0.04345) BD*( 1) C 6 - P 13 ( 40.43%) 0.6359* C 6 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.1130 -0.0021 -0.7422 0.0136 0.4279 -0.0079 0.0056 -0.0033 0.0214 0.0181 0.0038 ( 59.57%) -0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.1126 0.0002 0.0000 0.7395 -0.0011 0.0000 -0.4265 0.0006 0.0180 -0.0104 0.0680 0.0576 0.0122 136. (0.04343) BD*( 1) P 13 - C 14 ( 59.57%) 0.7718* P 13 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0767 -0.0001 0.0000 -0.1420 0.0002 0.0000 -0.8458 0.0012 -0.0023 -0.0140 0.0259 -0.0015 0.0875 ( 40.43%) -0.6358* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.0770 0.0014 0.1425 -0.0026 0.8487 -0.0156 -0.0007 -0.0044 0.0081 -0.0005 0.0275 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5983 0.0036 -0.5729 -0.0022 -0.2532 -0.0215 0.0182 0.0028 0.0032 0.0021 -0.0088 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0140 0.0142 0.0093 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1133 -0.0023 -0.7433 0.0058 0.4301 0.0211 0.0054 -0.0016 0.0108 0.0157 0.0057 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0024 0.0172 -0.0136 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7891 0.0001 0.3138 0.0029 0.1708 0.0218 0.0121 0.0007 -0.0006 -0.0141 0.0092 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0191 -0.0080 -0.0074 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 101.1 338.7 100.7 339.7 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 119.5 98.2 118.9 97.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 10.9 116.1 11.2 110.9 1.0 -- -- -- 5. BD ( 1) C 5 - H 7 106.8 223.3 106.5 222.3 1.0 -- -- -- 6. BD ( 1) C 5 - H 8 11.1 120.0 11.9 123.2 1.0 -- -- -- 7. BD ( 1) C 5 - H 9 119.5 99.1 119.0 100.2 1.0 -- -- -- 9. BD ( 1) C 6 - H 10 10.4 119.1 9.4 121.1 1.0 -- -- -- 10. BD ( 1) C 6 - H 11 106.6 224.1 105.9 224.9 1.0 -- -- -- 11. BD ( 1) C 6 - H 12 101.1 337.9 100.4 337.1 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 107.4 223.8 108.4 224.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 120.2 98.6 121.2 98.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 101.8 338.3 102.8 338.1 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 13 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 4. BD ( 1) C 1 - P 13 /128. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /131. BD*( 1) C 5 - P 13 1.59 0.82 0.032 4. BD ( 1) C 1 - P 13 /133. BD*( 1) C 6 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /135. BD*( 1) C 6 - P 13 1.59 0.82 0.032 4. BD ( 1) C 1 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 5. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 6. BD ( 1) C 5 - H 8 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - P 13 2.88 0.72 0.041 8. BD ( 1) C 5 - P 13 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 13 /127. BD*( 1) C 1 - P 13 1.59 0.82 0.032 8. BD ( 1) C 5 - P 13 /134. BD*( 1) C 6 - H 12 1.20 1.06 0.032 8. BD ( 1) C 5 - P 13 /135. BD*( 1) C 6 - P 13 1.59 0.82 0.032 8. BD ( 1) C 5 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 9. BD ( 1) C 6 - H 10 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 12. BD ( 1) C 6 - P 13 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 13 /127. BD*( 1) C 1 - P 13 1.59 0.82 0.032 12. BD ( 1) C 6 - P 13 /130. BD*( 1) C 5 - H 9 1.20 1.06 0.032 12. BD ( 1) C 6 - P 13 /131. BD*( 1) C 5 - P 13 1.59 0.82 0.032 12. BD ( 1) C 6 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 12. BD ( 1) C 6 - P 13 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /129. BD*( 1) C 5 - H 8 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /132. BD*( 1) C 6 - H 10 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /135. BD*( 1) C 6 - P 13 1.58 0.82 0.032 14. BD ( 1) C 14 - H 15 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /135. BD*( 1) C 6 - P 13 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 / 99. RY*( 8) P 13 0.58 10.49 0.070 17. CR ( 1) C 1 /100. RY*( 9) P 13 0.53 10.49 0.066 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.56 10.82 0.069 18. CR ( 1) C 5 / 99. RY*( 8) P 13 1.00 10.49 0.092 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 6 /100. RY*( 9) P 13 0.89 10.49 0.086 21. CR ( 2) P 13 /127. BD*( 1) C 1 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /131. BD*( 1) C 5 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /135. BD*( 1) C 6 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /136. BD*( 1) P 13 - C 14 0.70 7.50 0.066 25. CR ( 1) C 14 / 98. RY*( 7) P 13 1.17 10.49 0.099 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69148 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69154 136(v) 4. BD ( 1) C 1 - P 13 1.98030 -0.78605 131(g),135(g),136(g),137(v) 128(v),133(v) 5. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 8 1.98386 -0.69153 136(v) 7. BD ( 1) C 5 - H 9 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 13 1.98030 -0.78604 127(g),135(g),136(g),139(v) 124(v),134(v) 9. BD ( 1) C 6 - H 10 1.98386 -0.69153 136(v) 10. BD ( 1) C 6 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 6 - H 12 1.98385 -0.69147 131(v) 12. BD ( 1) C 6 - P 13 1.98030 -0.78602 127(g),131(g),136(g),138(v) 125(v),130(v) 13. BD ( 1) P 13 - C 14 1.98031 -0.78611 127(g),131(g),135(g),126(v) 129(v),132(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69147 127(v) 15. BD ( 1) C 14 - H 16 1.98386 -0.69146 135(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 131(v) 17. CR ( 1) C 1 1.99942 -10.25526 99(v),44(v),36(v),40(v) 100(v) 18. CR ( 1) C 5 1.99942 -10.25527 99(v),72(v),68(v),76(v) 19. CR ( 1) C 6 1.99942 -10.25527 100(v),80(v),84(v),88(v) 20. CR ( 1) P 13 2.00000 -76.49175 21. CR ( 2) P 13 1.99865 -7.46620 131(g),127(g),135(g),136(g) 22. CR ( 3) P 13 1.99983 -4.96019 23. CR ( 4) P 13 1.99983 -4.96019 24. CR ( 5) P 13 1.99983 -4.96019 25. CR ( 1) C 14 1.99942 -10.25524 98(v),112(v),116(v),120(v) 26. RY*( 1) C 1 0.00114 0.96563 27. RY*( 2) C 1 0.00094 0.65340 28. RY*( 3) C 1 0.00094 0.65382 29. RY*( 4) C 1 0.00016 0.83828 30. RY*( 5) C 1 0.00003 2.13140 31. RY*( 6) C 1 0.00001 1.92318 32. RY*( 7) C 1 0.00001 1.84791 33. RY*( 8) C 1 0.00001 2.01560 34. RY*( 9) C 1 0.00000 3.56462 35. RY*( 10) C 1 0.00001 2.20957 36. RY*( 1) H 2 0.00059 0.56867 37. RY*( 2) H 2 0.00007 2.06272 38. RY*( 3) H 2 0.00005 2.14044 39. RY*( 4) H 2 0.00000 2.81562 40. RY*( 1) H 3 0.00059 0.56868 41. RY*( 2) H 3 0.00006 2.09115 42. RY*( 3) H 3 0.00006 2.11199 43. RY*( 4) H 3 0.00000 2.81562 44. RY*( 1) H 4 0.00059 0.56887 45. RY*( 2) H 4 0.00006 2.09333 46. RY*( 3) H 4 0.00006 2.10951 47. RY*( 4) H 4 0.00000 2.81558 48. RY*( 1) C 5 0.00114 0.96563 49. RY*( 2) C 5 0.00094 0.65337 50. RY*( 3) C 5 0.00094 0.65382 51. RY*( 4) C 5 0.00016 0.83831 52. RY*( 5) C 5 0.00002 2.05346 53. RY*( 6) C 5 0.00002 1.95559 54. RY*( 7) C 5 0.00001 1.78037 55. RY*( 8) C 5 0.00000 2.12021 56. RY*( 9) C 5 0.00000 3.56174 57. RY*( 10) C 5 0.00000 2.22091 58. RY*( 1) C 6 0.00114 0.96564 59. RY*( 2) C 6 0.00094 0.65338 60. RY*( 3) C 6 0.00094 0.65385 61. RY*( 4) C 6 0.00016 0.83826 62. RY*( 5) C 6 0.00003 2.13138 63. RY*( 6) C 6 0.00001 2.00357 64. RY*( 7) C 6 0.00000 1.89498 65. RY*( 8) C 6 0.00000 3.53269 66. RY*( 9) C 6 0.00000 1.99886 67. RY*( 10) C 6 0.00001 2.13079 68. RY*( 1) H 7 0.00059 0.56865 69. RY*( 2) H 7 0.00007 2.06273 70. RY*( 3) H 7 0.00005 2.14043 71. RY*( 4) H 7 0.00000 2.81561 72. RY*( 1) H 8 0.00059 0.56883 73. RY*( 2) H 8 0.00007 2.06256 74. RY*( 3) H 8 0.00005 2.14031 75. RY*( 4) H 8 0.00000 2.81559 76. RY*( 1) H 9 0.00059 0.56863 77. RY*( 2) H 9 0.00007 2.06274 78. RY*( 3) H 9 0.00005 2.14043 79. RY*( 4) H 9 0.00000 2.81561 80. RY*( 1) H 10 0.00059 0.56887 81. RY*( 2) H 10 0.00007 2.06254 82. RY*( 3) H 10 0.00005 2.14031 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56868 85. RY*( 2) H 11 0.00006 2.09707 86. RY*( 3) H 11 0.00006 2.10608 87. RY*( 4) H 11 0.00000 2.81561 88. RY*( 1) H 12 0.00059 0.56866 89. RY*( 2) H 12 0.00006 2.09154 90. RY*( 3) H 12 0.00006 2.11162 91. RY*( 4) H 12 0.00000 2.81560 92. RY*( 1) P 13 0.00546 0.85497 93. RY*( 2) P 13 0.00546 0.85497 94. RY*( 3) P 13 0.00545 0.85496 95. RY*( 4) P 13 0.00448 0.65127 96. RY*( 5) P 13 0.00448 0.65127 97. RY*( 6) P 13 0.00204 0.50094 98. RY*( 7) P 13 0.00048 0.22992 99. RY*( 8) P 13 0.00048 0.22993 100. RY*( 9) P 13 0.00048 0.22993 101. RY*( 10) P 13 0.00000 3.25248 102. RY*( 1) C 14 0.00114 0.96551 103. RY*( 2) C 14 0.00094 0.65370 104. RY*( 3) C 14 0.00094 0.65377 105. RY*( 4) C 14 0.00016 0.83857 106. RY*( 5) C 14 0.00003 2.13099 107. RY*( 6) C 14 0.00001 1.87772 108. RY*( 7) C 14 0.00001 1.78138 109. RY*( 8) C 14 0.00000 2.15411 110. RY*( 9) C 14 0.00000 2.05798 111. RY*( 10) C 14 0.00000 3.68996 112. RY*( 1) H 15 0.00059 0.56835 113. RY*( 2) H 15 0.00007 2.06295 114. RY*( 3) H 15 0.00005 2.14041 115. RY*( 4) H 15 0.00000 2.81572 116. RY*( 1) H 16 0.00059 0.56839 117. RY*( 2) H 16 0.00007 2.06293 118. RY*( 3) H 16 0.00005 2.14040 119. RY*( 4) H 16 0.00000 2.81570 120. RY*( 1) H 17 0.00059 0.56838 121. RY*( 2) H 17 0.00007 2.06294 122. RY*( 3) H 17 0.00005 2.14040 123. RY*( 4) H 17 0.00000 2.81569 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27761 126. BD*( 1) C 1 - H 4 0.00439 0.27768 127. BD*( 1) C 1 - P 13 0.04345 0.03218 128. BD*( 1) C 5 - H 7 0.00439 0.27760 129. BD*( 1) C 5 - H 8 0.00439 0.27768 130. BD*( 1) C 5 - H 9 0.00439 0.27761 131. BD*( 1) C 5 - P 13 0.04345 0.03216 132. BD*( 1) C 6 - H 10 0.00439 0.27767 133. BD*( 1) C 6 - H 11 0.00439 0.27761 134. BD*( 1) C 6 - H 12 0.00439 0.27760 135. BD*( 1) C 6 - P 13 0.04345 0.03216 136. BD*( 1) P 13 - C 14 0.04343 0.03224 137. BD*( 1) C 14 - H 15 0.00439 0.27764 138. BD*( 1) C 14 - H 16 0.00439 0.27762 139. BD*( 1) C 14 - H 17 0.00439 0.27761 ------------------------------- Total Lewis 49.72322 ( 99.4464%) Valence non-Lewis 0.22648 ( 0.4530%) Rydberg non-Lewis 0.05030 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0674 -0.0028 -0.0017 -0.0012 3.8043 6.4753 Low frequencies --- 155.9547 191.2644 191.9015 Diagonal vibrational polarizability: 3.5375072 3.5376754 3.5329339 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 155.9530 191.2640 191.9007 Red. masses -- 1.0078 1.0255 1.0256 Frc consts -- 0.0144 0.0221 0.0223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.02 2 1 -0.01 0.12 -0.26 0.00 -0.05 0.18 -0.01 0.14 -0.25 3 1 -0.18 0.09 0.21 0.09 -0.05 -0.15 -0.20 0.11 0.25 4 1 0.18 -0.21 0.05 -0.15 0.16 -0.04 0.18 -0.24 0.08 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 7 1 0.01 -0.12 0.26 0.00 0.00 -0.08 0.01 -0.08 0.13 8 1 0.10 0.27 -0.04 -0.04 -0.11 0.01 0.04 0.17 -0.05 9 1 -0.11 -0.15 -0.22 0.01 0.02 0.07 -0.06 -0.09 -0.17 10 1 -0.28 -0.05 -0.02 0.24 0.04 0.01 0.43 0.08 0.03 11 1 0.18 -0.09 -0.21 -0.10 0.06 0.16 -0.29 0.15 0.32 12 1 0.11 0.15 0.23 -0.05 -0.09 -0.18 -0.18 -0.23 -0.34 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 15 1 -0.19 0.22 -0.05 -0.31 0.37 -0.09 0.06 -0.03 0.00 16 1 0.29 0.05 0.02 0.48 0.09 0.03 -0.01 -0.01 0.00 17 1 -0.10 -0.27 0.04 -0.16 -0.45 0.06 0.04 0.04 0.02 4 5 6 A A A Frequencies -- 192.1454 221.0954 221.2815 Red. masses -- 1.0255 2.3350 2.3357 Frc consts -- 0.0223 0.0673 0.0674 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.12 -0.10 -0.07 0.01 -0.08 0.15 2 1 0.01 -0.15 0.32 0.05 -0.25 -0.14 0.01 -0.13 0.21 3 1 0.21 -0.11 -0.22 0.23 -0.09 -0.07 0.13 -0.01 0.25 4 1 -0.22 0.23 -0.05 0.24 -0.08 -0.06 -0.08 -0.21 0.17 5 6 0.00 0.00 0.01 -0.07 -0.15 -0.05 -0.01 0.06 -0.16 6 6 0.00 -0.01 -0.02 -0.04 0.08 0.15 0.17 0.04 0.02 7 1 0.01 -0.20 0.43 0.06 -0.27 -0.10 0.00 0.08 -0.23 8 1 0.16 0.42 -0.05 -0.17 -0.18 -0.06 -0.15 0.15 -0.19 9 1 -0.17 -0.23 -0.34 -0.19 -0.17 -0.06 0.11 0.03 -0.25 10 1 0.04 -0.02 -0.02 -0.07 0.26 0.12 0.23 0.06 0.02 11 1 -0.03 0.01 0.00 -0.05 0.05 0.25 0.26 -0.08 0.10 12 1 -0.02 -0.03 -0.06 -0.04 0.02 0.25 0.22 0.18 -0.03 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.02 0.17 -0.03 -0.17 -0.02 -0.01 15 1 0.05 -0.03 0.00 -0.02 0.22 -0.14 -0.25 0.00 0.12 16 1 -0.07 0.02 0.01 -0.04 0.26 0.13 -0.24 -0.02 0.00 17 1 0.03 0.10 -0.02 -0.01 0.23 -0.12 -0.22 -0.05 -0.17 7 8 9 A A A Frequencies -- 269.0108 269.0443 269.2656 Red. masses -- 2.4720 2.4720 2.4731 Frc consts -- 0.1054 0.1054 0.1056 IR Inten -- 1.7646 1.7647 1.7686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.09 -0.13 0.08 0.00 -0.05 -0.08 0.12 2 1 -0.09 -0.15 -0.15 -0.02 0.32 0.08 -0.02 -0.08 0.23 3 1 -0.05 -0.12 -0.13 -0.33 0.03 -0.04 0.08 0.03 0.27 4 1 0.04 -0.03 -0.09 -0.25 0.11 -0.01 -0.22 -0.27 0.14 5 6 -0.03 0.14 0.02 0.14 0.04 -0.03 0.03 -0.02 0.15 6 6 0.14 -0.02 0.05 -0.05 -0.05 0.13 0.00 0.13 0.06 7 1 -0.19 0.29 0.07 0.02 0.15 0.00 -0.04 0.01 0.27 8 1 0.04 0.21 0.02 0.17 0.09 -0.03 0.29 -0.13 0.19 9 1 0.16 0.16 0.00 0.27 0.05 -0.05 -0.11 0.04 0.28 10 1 0.23 0.03 0.05 -0.12 0.11 0.09 -0.02 0.36 0.03 11 1 0.26 -0.19 0.17 -0.10 -0.02 0.18 0.02 0.05 0.21 12 1 0.21 0.19 -0.04 -0.07 -0.17 0.26 0.01 0.12 0.17 13 15 -0.11 -0.07 0.01 0.07 -0.11 -0.02 -0.02 0.01 -0.13 14 6 0.12 0.08 0.00 -0.07 0.11 -0.07 0.05 -0.06 -0.12 15 1 0.23 0.09 -0.26 -0.12 0.19 -0.12 0.07 -0.09 -0.11 16 1 0.21 0.16 0.11 -0.15 0.23 0.14 0.08 -0.09 -0.19 17 1 0.20 0.17 0.16 -0.10 0.16 -0.29 0.06 -0.07 -0.03 10 11 12 A A A Frequencies -- 614.2117 754.5975 754.6568 Red. masses -- 3.9123 3.5812 3.5813 Frc consts -- 0.8696 1.2014 1.2017 IR Inten -- 0.0000 4.1967 4.2060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.17 -0.07 0.04 -0.03 0.02 0.08 0.09 0.08 2 1 -0.17 -0.16 -0.07 0.14 0.22 0.04 0.01 0.01 -0.07 3 1 -0.17 -0.17 -0.07 -0.21 -0.11 -0.07 0.06 0.01 -0.06 4 1 -0.17 -0.16 -0.08 -0.03 0.09 -0.01 0.30 0.26 0.07 5 6 0.23 -0.09 -0.05 -0.23 0.06 0.07 0.18 -0.10 -0.01 6 6 -0.03 0.22 -0.13 -0.01 0.24 -0.15 -0.06 0.15 -0.06 7 1 0.23 -0.09 -0.05 -0.31 0.16 0.03 0.13 -0.01 -0.08 8 1 0.22 -0.09 -0.05 -0.30 0.17 0.05 0.07 0.03 -0.05 9 1 0.22 -0.09 -0.05 -0.05 0.05 -0.01 0.39 -0.13 -0.12 10 1 -0.03 0.21 -0.13 -0.09 0.31 -0.17 0.06 0.00 -0.02 11 1 -0.03 0.21 -0.12 -0.08 0.32 -0.15 0.05 0.05 -0.09 12 1 -0.04 0.21 -0.12 -0.04 0.12 -0.06 -0.02 0.34 -0.23 13 15 0.00 0.00 0.00 0.10 -0.14 0.04 -0.12 -0.05 0.12 14 6 -0.02 0.04 0.25 0.03 -0.04 -0.01 -0.01 -0.06 -0.22 15 1 -0.02 0.04 0.24 -0.05 0.06 -0.05 0.07 -0.05 -0.43 16 1 -0.02 0.04 0.24 -0.07 0.08 0.23 0.07 0.00 -0.15 17 1 -0.03 0.04 0.24 0.00 0.02 -0.26 0.05 0.02 -0.11 13 14 15 A A A Frequencies -- 754.7291 821.4278 821.6447 Red. masses -- 3.5816 1.1709 1.1708 Frc consts -- 1.2020 0.4655 0.4657 IR Inten -- 4.2084 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.20 -0.06 -0.04 0.04 0.00 0.03 -0.04 0.01 2 1 -0.24 -0.23 -0.14 -0.17 -0.27 -0.08 0.15 0.24 0.06 3 1 -0.24 -0.25 -0.14 0.24 0.09 0.03 -0.24 -0.11 -0.06 4 1 -0.11 -0.11 -0.07 0.15 -0.03 0.03 -0.10 0.08 -0.03 5 6 -0.01 0.04 0.04 -0.02 -0.07 0.03 0.02 0.02 0.06 6 6 0.03 0.00 0.05 0.07 0.00 -0.03 -0.01 -0.03 -0.05 7 1 0.19 -0.11 -0.10 -0.27 0.23 -0.03 0.23 -0.11 -0.17 8 1 -0.27 0.04 0.02 -0.05 0.20 -0.02 -0.37 0.09 0.00 9 1 -0.10 -0.02 -0.05 0.43 -0.06 -0.10 0.03 -0.09 -0.15 10 1 -0.02 -0.25 0.09 -0.18 0.17 -0.07 -0.02 0.34 -0.10 11 1 -0.05 0.18 -0.17 -0.16 0.23 -0.03 0.02 -0.17 0.22 12 1 -0.03 -0.10 -0.03 -0.03 -0.37 0.25 0.05 0.00 0.16 13 15 0.09 0.10 0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.02 -0.23 -0.01 0.03 -0.01 -0.05 0.05 -0.01 15 1 -0.03 -0.03 -0.03 0.02 -0.05 0.10 0.11 -0.12 0.01 16 1 -0.02 -0.08 -0.33 0.04 -0.07 -0.19 0.13 -0.11 -0.32 17 1 -0.01 -0.10 -0.33 -0.01 -0.06 0.13 0.02 -0.03 0.38 16 17 18 A A A Frequencies -- 821.7557 971.6976 971.8081 Red. masses -- 1.1709 1.3003 1.3002 Frc consts -- 0.4658 0.7234 0.7235 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 -0.05 0.03 0.06 0.03 -0.05 0.05 2 1 0.09 0.05 0.21 -0.19 -0.22 -0.17 0.10 0.18 -0.05 3 1 0.14 0.19 0.22 0.10 -0.04 -0.10 -0.28 -0.21 -0.15 4 1 -0.32 -0.32 -0.03 0.28 0.16 0.06 0.07 0.22 0.01 5 6 0.01 0.01 0.04 0.03 0.08 -0.01 -0.02 0.00 -0.08 6 6 0.03 0.02 0.03 0.05 -0.03 -0.06 0.07 0.03 0.04 7 1 0.12 -0.05 -0.11 0.28 -0.19 -0.03 -0.14 0.03 0.16 8 1 -0.23 0.06 0.00 -0.06 -0.12 0.02 0.35 -0.14 -0.02 9 1 0.05 -0.06 -0.09 -0.32 0.04 0.03 -0.14 0.11 0.15 10 1 -0.05 -0.22 0.06 -0.11 0.30 -0.12 -0.09 -0.18 0.06 11 1 -0.07 0.21 -0.20 -0.08 0.03 0.11 -0.10 0.30 -0.21 12 1 -0.05 -0.13 -0.04 0.02 -0.23 0.23 -0.05 -0.23 0.02 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.05 0.00 -0.02 -0.08 0.01 -0.08 0.02 -0.01 15 1 0.12 -0.02 -0.44 0.02 0.04 -0.32 0.12 -0.10 -0.17 16 1 0.13 0.11 0.21 0.03 0.12 0.32 0.14 -0.03 -0.16 17 1 0.08 0.16 0.22 0.05 0.13 -0.03 0.02 0.05 0.37 19 20 21 A A A Frequencies -- 1012.7755 1012.8456 1013.0597 Red. masses -- 1.5954 1.5954 1.5947 Frc consts -- 0.9641 0.9643 0.9643 IR Inten -- 77.7268 77.7207 77.5449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 -0.07 0.06 -0.01 -0.02 0.00 0.09 2 1 -0.01 0.04 -0.10 -0.24 -0.34 -0.08 -0.10 -0.06 -0.20 3 1 -0.18 -0.16 -0.13 0.30 0.13 0.03 -0.03 -0.14 -0.18 4 1 0.07 0.15 0.01 0.16 -0.11 0.04 0.31 0.28 0.06 5 6 -0.04 -0.09 0.02 -0.03 0.03 -0.02 0.02 0.02 0.09 6 6 -0.06 -0.04 0.00 -0.08 0.02 0.01 0.00 0.04 0.09 7 1 -0.32 0.23 0.00 -0.04 -0.01 0.07 0.20 -0.05 -0.20 8 1 0.03 0.19 -0.02 0.06 -0.06 0.00 -0.42 0.13 0.02 9 1 0.38 -0.05 -0.04 -0.16 0.06 0.08 0.08 -0.13 -0.18 10 1 0.12 0.04 0.00 0.16 -0.05 0.04 0.04 -0.41 0.16 11 1 0.10 -0.26 0.15 0.12 -0.20 0.03 0.03 0.14 -0.25 12 1 0.03 0.19 -0.03 0.01 0.34 -0.19 -0.06 0.04 -0.22 13 15 0.05 0.08 -0.02 0.08 -0.05 0.01 0.00 -0.02 -0.09 14 6 -0.05 -0.09 0.01 -0.09 0.05 -0.01 0.01 0.01 0.03 15 1 0.04 0.02 -0.41 0.15 -0.15 -0.11 -0.02 0.01 0.11 16 1 0.09 0.13 0.33 0.18 -0.06 -0.26 -0.03 0.00 0.02 17 1 0.07 0.19 0.06 0.01 0.02 0.44 -0.01 -0.02 0.03 22 23 24 A A A Frequencies -- 1360.1732 1360.2652 1360.4326 Red. masses -- 1.2063 1.2063 1.2063 Frc consts -- 1.3149 1.3151 1.3154 IR Inten -- 21.0102 21.0043 21.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.07 -0.07 -0.03 0.03 0.03 0.02 2 1 -0.03 -0.06 -0.01 0.16 0.39 0.17 -0.07 -0.15 -0.09 3 1 -0.05 -0.02 -0.04 0.36 0.15 0.23 -0.14 -0.07 -0.11 4 1 -0.04 -0.06 0.01 0.35 0.28 -0.04 -0.15 -0.12 0.02 5 6 -0.08 0.03 0.02 -0.06 0.02 0.01 -0.03 0.01 0.01 6 6 -0.02 0.09 -0.05 0.00 -0.04 0.02 0.00 -0.03 0.02 7 1 0.25 -0.25 -0.11 0.20 -0.19 -0.10 0.10 -0.08 -0.06 8 1 0.34 -0.13 0.08 0.28 -0.07 0.06 0.13 -0.05 0.03 9 1 0.34 -0.01 -0.16 0.27 0.00 -0.11 0.12 -0.02 -0.07 10 1 0.08 -0.42 0.05 -0.01 0.19 -0.02 -0.03 0.16 -0.01 11 1 0.19 -0.27 0.27 -0.08 0.11 -0.13 -0.06 0.10 -0.12 12 1 -0.11 -0.32 0.26 0.05 0.15 -0.10 0.03 0.11 -0.12 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.11 15 1 0.02 -0.02 -0.01 0.01 0.00 -0.02 0.19 0.05 -0.45 16 1 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.07 -0.26 -0.41 17 1 -0.01 -0.01 -0.01 0.00 0.02 -0.03 -0.14 -0.01 -0.47 25 26 27 A A A Frequencies -- 1387.9113 1453.4284 1453.6970 Red. masses -- 1.1843 1.0491 1.0491 Frc consts -- 1.3441 1.3058 1.3062 IR Inten -- 0.0004 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.02 -0.03 0.01 0.00 0.01 0.00 2 1 0.10 0.24 0.11 -0.06 -0.06 -0.29 0.01 0.00 0.08 3 1 0.22 0.10 0.15 0.04 0.12 0.25 -0.02 -0.03 -0.05 4 1 0.22 0.18 -0.03 -0.28 0.31 -0.08 0.07 -0.07 0.02 5 6 0.06 -0.02 -0.01 0.01 0.03 0.00 0.00 0.01 -0.03 6 6 -0.01 0.05 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 0.03 7 1 -0.19 0.19 0.09 -0.11 0.06 0.22 0.03 -0.19 0.33 8 1 -0.27 0.09 -0.06 -0.12 -0.38 0.05 -0.22 -0.07 -0.03 9 1 -0.26 0.01 0.12 0.07 -0.11 -0.25 0.23 0.13 0.13 10 1 0.05 -0.28 0.03 0.41 0.05 0.03 0.08 0.22 0.00 11 1 0.12 -0.18 0.18 0.00 0.07 -0.24 0.26 -0.16 -0.25 12 1 -0.07 -0.22 0.17 0.05 0.01 0.30 -0.15 -0.25 -0.12 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.02 -0.03 0.01 15 1 0.11 0.03 -0.26 0.04 -0.03 0.00 -0.29 0.33 -0.07 16 1 0.04 -0.15 -0.24 0.00 0.02 0.02 -0.17 -0.16 -0.17 17 1 -0.08 -0.01 -0.28 -0.02 -0.04 -0.01 0.15 0.23 0.15 28 29 30 A A A Frequencies -- 1453.7189 1461.0739 1461.1162 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3062 1.3122 1.3123 IR Inten -- 0.0000 0.0006 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.02 0.02 -0.01 -0.01 0.00 0.03 2 1 -0.03 -0.26 0.28 0.05 0.04 0.26 0.03 0.22 -0.22 3 1 -0.32 0.10 0.23 -0.05 -0.10 -0.20 0.26 -0.09 -0.20 4 1 0.15 0.16 -0.04 0.25 -0.25 0.06 -0.12 -0.15 0.04 5 6 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.02 -0.01 6 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.00 -0.01 7 1 -0.08 0.15 -0.08 -0.10 0.20 -0.15 -0.07 -0.04 0.30 8 1 0.06 -0.17 0.05 0.12 -0.18 0.06 -0.18 -0.29 0.02 9 1 -0.10 -0.14 -0.22 -0.16 -0.18 -0.27 0.15 -0.02 -0.12 10 1 -0.13 0.08 -0.01 0.24 -0.11 0.02 -0.26 -0.17 -0.01 11 1 0.12 -0.10 -0.02 -0.17 0.15 -0.01 -0.17 0.06 0.29 12 1 -0.08 -0.12 -0.18 0.13 0.17 0.30 0.07 0.16 -0.08 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.00 15 1 -0.08 -0.05 0.21 -0.21 0.26 -0.09 -0.10 0.01 0.16 16 1 0.41 0.01 -0.06 -0.19 -0.12 -0.13 0.29 -0.01 -0.08 17 1 0.09 0.35 -0.16 0.10 0.13 0.14 0.09 0.30 -0.11 31 32 33 A A A Frequencies -- 1480.6221 1480.6526 1480.8465 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3447 1.3447 1.3451 IR Inten -- 25.6151 25.6388 25.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.03 2 1 -0.06 -0.11 -0.18 -0.04 0.00 -0.22 0.03 0.26 -0.29 3 1 -0.02 0.13 0.27 0.08 0.05 0.09 0.32 -0.07 -0.19 4 1 -0.20 0.31 -0.07 -0.20 0.13 -0.03 -0.18 -0.13 0.03 5 6 0.00 0.00 0.01 -0.01 -0.03 0.00 0.01 0.00 0.03 6 6 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.02 7 1 -0.02 0.07 -0.10 0.14 -0.06 -0.25 -0.08 0.23 -0.30 8 1 0.09 -0.04 0.03 0.14 0.41 -0.06 0.22 -0.04 0.05 9 1 -0.07 -0.07 -0.10 -0.09 0.12 0.27 -0.25 -0.17 -0.21 10 1 -0.37 -0.11 -0.02 0.22 -0.06 0.02 -0.02 0.22 -0.02 11 1 -0.07 -0.03 0.29 -0.08 0.09 -0.06 0.27 -0.18 -0.19 12 1 0.00 0.08 -0.22 0.07 0.07 0.23 -0.16 -0.27 -0.18 13 15 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 0.03 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 15 1 -0.19 0.29 -0.18 -0.23 0.15 0.15 -0.02 0.01 0.03 16 1 -0.36 -0.13 -0.12 0.24 -0.08 -0.16 0.02 0.01 0.01 17 1 0.07 -0.01 0.23 0.15 0.41 -0.05 0.02 0.03 0.01 34 35 36 A A A Frequencies -- 3063.6276 3063.6770 3063.7253 Red. masses -- 1.0330 1.0331 1.0330 Frc consts -- 5.7127 5.7129 5.7130 IR Inten -- 4.8703 4.8733 4.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.01 2 1 -0.02 0.01 0.00 0.08 -0.03 -0.02 0.44 -0.18 -0.10 3 1 0.00 -0.01 0.01 -0.01 0.07 -0.04 -0.07 0.42 -0.24 4 1 0.00 0.00 -0.02 -0.01 0.01 0.08 -0.05 0.08 0.48 5 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 0.01 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 7 1 0.12 0.12 0.05 -0.27 -0.27 -0.12 0.17 0.16 0.07 8 1 0.01 -0.03 -0.18 -0.03 0.06 0.39 0.02 -0.04 -0.25 9 1 0.02 -0.14 0.08 -0.05 0.34 -0.20 0.03 -0.22 0.13 10 1 -0.04 0.08 0.47 0.01 -0.02 -0.09 0.01 -0.02 -0.14 11 1 -0.33 -0.31 -0.14 0.06 0.05 0.02 0.09 0.09 0.04 12 1 0.43 -0.17 -0.10 -0.07 0.03 0.02 -0.13 0.05 0.03 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 15 1 0.19 0.18 0.08 0.28 0.27 0.11 0.08 0.07 0.03 16 1 0.04 -0.23 0.13 0.05 -0.35 0.20 0.02 -0.10 0.06 17 1 -0.25 0.10 0.05 -0.36 0.14 0.07 -0.11 0.04 0.02 37 38 39 A A A Frequencies -- 3065.7700 3157.0129 3157.0520 Red. masses -- 1.0333 1.1056 1.1056 Frc consts -- 5.7219 6.4922 6.4927 IR Inten -- 0.0025 0.0007 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.02 0.03 -0.02 0.02 -0.01 -0.02 2 1 -0.27 0.11 0.06 0.23 -0.09 -0.05 -0.24 0.10 0.05 3 1 0.04 -0.26 0.15 0.04 -0.31 0.18 0.00 0.05 -0.03 4 1 0.03 -0.05 -0.29 -0.01 0.02 0.11 -0.01 0.03 0.20 5 6 -0.02 0.01 0.00 0.01 0.01 0.03 -0.02 -0.05 0.01 6 6 0.00 -0.02 0.01 -0.04 -0.02 -0.01 -0.03 0.01 0.02 7 1 0.20 0.19 0.08 -0.11 -0.11 -0.04 0.28 0.27 0.12 8 1 0.02 -0.05 -0.28 0.02 -0.04 -0.23 0.00 -0.01 0.01 9 1 0.04 -0.25 0.14 -0.01 0.06 -0.03 -0.06 0.34 -0.20 10 1 0.03 -0.05 -0.28 -0.02 0.02 0.11 0.01 -0.04 -0.22 11 1 0.20 0.18 0.08 0.28 0.28 0.12 0.06 0.07 0.03 12 1 -0.26 0.10 0.06 0.27 -0.11 -0.06 0.29 -0.12 -0.06 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.06 -0.02 0.01 0.02 0.05 -0.01 15 1 0.20 0.19 0.08 -0.16 -0.16 -0.07 -0.32 -0.30 -0.14 16 1 0.04 -0.25 0.14 -0.03 0.26 -0.15 0.06 -0.36 0.21 17 1 -0.26 0.10 0.05 -0.49 0.19 0.11 -0.03 0.02 0.01 40 41 42 A A A Frequencies -- 3157.4213 3157.6865 3157.7601 Red. masses -- 1.1038 1.1040 1.1040 Frc consts -- 6.4833 6.4857 6.4860 IR Inten -- 0.0027 0.0119 0.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 2 1 0.38 -0.15 -0.09 0.01 -0.01 0.00 -0.26 0.11 0.05 3 1 0.05 -0.37 0.22 0.00 0.02 -0.01 0.04 -0.25 0.13 4 1 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.05 0.10 0.56 5 6 -0.02 -0.05 0.01 0.01 0.00 0.05 0.01 0.00 0.04 6 6 0.05 0.01 0.00 0.01 -0.03 -0.05 0.00 0.01 0.03 7 1 0.27 0.25 0.12 -0.15 -0.14 -0.05 -0.13 -0.12 -0.05 8 1 0.00 -0.01 -0.01 0.05 -0.08 -0.47 0.03 -0.06 -0.34 9 1 -0.06 0.35 -0.20 -0.03 0.23 -0.12 -0.02 0.14 -0.07 10 1 0.01 0.00 0.01 -0.05 0.08 0.52 0.02 -0.04 -0.25 11 1 -0.26 -0.26 -0.11 0.19 0.18 0.07 -0.10 -0.09 -0.03 12 1 -0.36 0.15 0.08 -0.24 0.09 0.04 0.11 -0.04 -0.02 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 -0.04 -0.02 0.00 15 1 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.26 0.25 0.11 16 1 -0.01 0.04 -0.03 0.04 -0.31 0.18 -0.03 0.13 -0.08 17 1 -0.05 0.02 0.01 0.27 -0.10 -0.06 0.20 -0.09 -0.05 43 44 45 A A A Frequencies -- 3159.3720 3159.3812 3159.7813 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4960 6.4960 6.4981 IR Inten -- 3.6925 3.6944 3.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 0.04 -0.02 0.02 0.00 -0.05 2 1 -0.29 0.11 0.06 0.30 -0.11 -0.07 -0.22 0.09 0.04 3 1 -0.01 0.12 -0.07 0.05 -0.36 0.21 0.04 -0.21 0.11 4 1 -0.01 0.02 0.16 -0.01 0.02 0.08 -0.04 0.08 0.48 5 6 0.01 0.03 0.02 0.01 0.04 -0.02 -0.01 0.00 -0.05 6 6 0.05 0.01 0.00 0.00 0.01 0.02 0.01 -0.02 -0.05 7 1 -0.21 -0.19 -0.08 -0.22 -0.21 -0.10 0.15 0.14 0.05 8 1 0.02 -0.03 -0.18 0.00 0.02 0.08 -0.05 0.08 0.46 9 1 0.02 -0.08 0.05 0.06 -0.35 0.20 0.03 -0.22 0.12 10 1 0.01 0.00 -0.01 0.02 -0.03 -0.20 -0.04 0.07 0.45 11 1 -0.29 -0.28 -0.12 -0.09 -0.08 -0.03 0.16 0.14 0.06 12 1 -0.37 0.16 0.08 0.09 -0.04 -0.02 -0.21 0.08 0.04 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.01 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 15 1 -0.29 -0.28 -0.13 -0.19 -0.17 -0.08 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.06 -0.41 0.24 0.00 -0.02 0.01 17 1 -0.38 0.16 0.09 0.20 -0.07 -0.05 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 15 and mass 30.97376 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.43469 545.44652 545.50418 X 0.99876 -0.04720 -0.01609 Y 0.04761 0.99853 0.02578 Z 0.01485 -0.02651 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15879 0.15878 Rotational constants (GHZ): 3.30881 3.30874 3.30839 Zero-point vibrational energy 400882.8 (Joules/Mol) 95.81330 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.38 275.19 276.10 276.45 318.11 (Kelvin) 318.37 387.05 387.09 387.41 883.71 1085.70 1085.78 1085.89 1181.85 1182.16 1182.32 1398.05 1398.21 1457.16 1457.26 1457.57 1956.98 1957.12 1957.36 1996.89 2091.16 2091.54 2091.57 2102.16 2102.22 2130.28 2130.33 2130.61 4407.87 4407.94 4408.01 4410.95 4542.23 4542.29 4542.82 4543.20 4543.31 4545.63 4545.64 4546.21 Zero-point correction= 0.152688 (Hartree/Particle) Thermal correction to Energy= 0.161226 Thermal correction to Enthalpy= 0.162170 Thermal correction to Gibbs Free Energy= 0.121134 Sum of electronic and zero-point Energies= -500.674322 Sum of electronic and thermal Energies= -500.665784 Sum of electronic and thermal Enthalpies= -500.664840 Sum of electronic and thermal Free Energies= -500.705876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.171 30.312 86.368 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.393 24.351 20.342 Vibration 1 0.620 1.896 2.598 Vibration 2 0.634 1.852 2.216 Vibration 3 0.634 1.851 2.209 Vibration 4 0.634 1.851 2.207 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.809 1.949 Vibration 7 0.673 1.730 1.603 Vibration 8 0.673 1.730 1.602 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.191588D-55 -55.717633 -128.294591 Total V=0 0.326525D+15 14.513917 33.419528 Vib (Bot) 0.388931D-68 -68.410127 -157.520139 Vib (Bot) 1 0.129792D+01 0.113247 0.260762 Vib (Bot) 2 0.104593D+01 0.019501 0.044903 Vib (Bot) 3 0.104221D+01 0.017957 0.041346 Vib (Bot) 4 0.104079D+01 0.017364 0.039982 Vib (Bot) 5 0.894242D+00 -0.048545 -0.111779 Vib (Bot) 6 0.893420D+00 -0.048945 -0.112699 Vib (Bot) 7 0.718777D+00 -0.143406 -0.330204 Vib (Bot) 8 0.718675D+00 -0.143467 -0.330345 Vib (Bot) 9 0.718004D+00 -0.143873 -0.331280 Vib (Bot) 10 0.239548D+00 -0.620607 -1.429001 Vib (V=0) 0.662861D+02 1.821422 4.193980 Vib (V=0) 1 0.189090D+01 0.276668 0.637051 Vib (V=0) 2 0.165929D+01 0.219923 0.506392 Vib (V=0) 3 0.165594D+01 0.219046 0.504372 Vib (V=0) 4 0.165466D+01 0.218710 0.503598 Vib (V=0) 5 0.152453D+01 0.183137 0.421688 Vib (V=0) 6 0.152382D+01 0.182932 0.421217 Vib (V=0) 7 0.137558D+01 0.138486 0.318876 Vib (V=0) 8 0.137550D+01 0.138460 0.318815 Vib (V=0) 9 0.137495D+01 0.138286 0.318414 Vib (V=0) 10 0.105442D+01 0.023014 0.052992 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144209D+06 5.158993 11.879020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117650 0.000036331 -0.000074793 2 1 -0.000011134 0.000005044 0.000059103 3 1 -0.000016375 -0.000054860 0.000026502 4 1 -0.000046489 0.000006343 -0.000009847 5 6 -0.000002521 0.000128704 -0.000061846 6 6 -0.000012862 0.000002695 -0.000131764 7 1 0.000003285 -0.000007537 0.000059080 8 1 0.000020232 -0.000030473 -0.000009486 9 1 -0.000045118 -0.000026811 0.000028618 10 1 0.000026273 0.000034106 0.000031702 11 1 0.000007697 -0.000045037 0.000044069 12 1 -0.000043300 -0.000016838 0.000034521 13 15 0.000020177 -0.000008103 -0.000024295 14 6 -0.000005509 0.000010870 -0.000016525 15 1 0.000009259 -0.000017528 0.000019817 16 1 -0.000007956 -0.000013104 0.000006663 17 1 -0.000013309 -0.000003803 0.000018479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131764 RMS 0.000042122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068366 RMS 0.000022932 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00171 0.00172 0.00172 0.02970 Eigenvalues --- 0.02971 0.02973 0.03892 0.03895 0.03895 Eigenvalues --- 0.03953 0.03956 0.04407 0.04407 0.04410 Eigenvalues --- 0.07240 0.07249 0.11490 0.11494 0.11496 Eigenvalues --- 0.11698 0.11700 0.11701 0.11737 0.14102 Eigenvalues --- 0.14102 0.14103 0.15770 0.15771 0.22355 Eigenvalues --- 0.22359 0.22363 0.23059 0.34502 0.34503 Eigenvalues --- 0.34506 0.34509 0.34511 0.34587 0.34587 Eigenvalues --- 0.34593 0.34973 0.34974 0.34975 0.35003 Angle between quadratic step and forces= 43.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034979 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 0.00000 0.00002 0.00002 2.06602 R2 2.06600 0.00001 0.00000 0.00002 0.00002 2.06602 R3 2.06596 0.00000 0.00000 0.00006 0.00006 2.06602 R4 3.43274 -0.00004 0.00000 -0.00029 -0.00029 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06597 0.00000 0.00000 0.00005 0.00005 2.06601 R7 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R8 3.43278 -0.00007 0.00000 -0.00040 -0.00040 3.43239 R9 2.06598 0.00000 0.00000 0.00005 0.00005 2.06603 R10 2.06601 0.00001 0.00000 0.00002 0.00002 2.06603 R11 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R12 3.43279 -0.00004 0.00000 -0.00026 -0.00026 3.43253 R13 3.43260 -0.00004 0.00000 -0.00016 -0.00016 3.43244 R14 2.06600 0.00001 0.00000 0.00002 0.00002 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 A1 1.90207 0.00002 0.00000 0.00053 0.00053 1.90260 A2 1.90321 -0.00005 0.00000 -0.00062 -0.00062 1.90258 A3 1.91835 0.00001 0.00000 0.00020 0.00020 1.91855 A4 1.90321 -0.00005 0.00000 -0.00060 -0.00060 1.90261 A5 1.91832 0.00002 0.00000 0.00033 0.00033 1.91865 A6 1.91846 0.00005 0.00000 0.00016 0.00016 1.91861 A7 1.90317 -0.00004 0.00000 -0.00057 -0.00057 1.90260 A8 1.90203 0.00002 0.00000 0.00055 0.00055 1.90258 A9 1.91836 0.00001 0.00000 0.00025 0.00025 1.91860 A10 1.90316 -0.00004 0.00000 -0.00055 -0.00055 1.90261 A11 1.91848 0.00004 0.00000 0.00006 0.00006 1.91854 A12 1.91841 0.00001 0.00000 0.00025 0.00025 1.91866 A13 1.90323 -0.00005 0.00000 -0.00065 -0.00065 1.90257 A14 1.90319 -0.00005 0.00000 -0.00058 -0.00058 1.90262 A15 1.91843 0.00006 0.00000 0.00021 0.00021 1.91864 A16 1.90207 0.00002 0.00000 0.00053 0.00053 1.90260 A17 1.91831 0.00001 0.00000 0.00029 0.00029 1.91860 A18 1.91838 0.00000 0.00000 0.00019 0.00019 1.91857 A19 1.91078 0.00000 0.00000 -0.00006 -0.00006 1.91072 A20 1.91072 0.00000 0.00000 -0.00014 -0.00014 1.91058 A21 1.91056 0.00000 0.00000 0.00005 0.00005 1.91061 A22 1.91071 -0.00001 0.00000 -0.00010 -0.00010 1.91060 A23 1.91056 0.00001 0.00000 0.00016 0.00016 1.91073 A24 1.91047 0.00001 0.00000 0.00009 0.00009 1.91056 A25 1.91880 -0.00003 0.00000 -0.00021 -0.00021 1.91859 A26 1.91874 -0.00001 0.00000 -0.00010 -0.00010 1.91865 A27 1.91875 -0.00003 0.00000 -0.00020 -0.00020 1.91856 A28 1.90246 0.00002 0.00000 0.00014 0.00014 1.90261 A29 1.90239 0.00003 0.00000 0.00021 0.00021 1.90260 A30 1.90244 0.00002 0.00000 0.00015 0.00015 1.90260 D1 -3.14123 -0.00003 0.00000 -0.00066 -0.00066 3.14129 D2 1.04732 -0.00002 0.00000 -0.00041 -0.00041 1.04691 D3 -1.04688 -0.00002 0.00000 -0.00047 -0.00047 -1.04734 D4 -1.04782 0.00001 0.00000 0.00032 0.00032 -1.04750 D5 3.14073 0.00002 0.00000 0.00057 0.00057 3.14130 D6 1.04653 0.00002 0.00000 0.00052 0.00052 1.04705 D7 1.04706 0.00000 0.00000 -0.00012 -0.00012 1.04694 D8 -1.04757 0.00001 0.00000 0.00013 0.00013 -1.04744 D9 3.14141 0.00000 0.00000 0.00008 0.00008 3.14149 D10 3.14086 0.00002 0.00000 0.00021 0.00021 3.14108 D11 -1.04768 0.00001 0.00000 -0.00006 -0.00006 -1.04774 D12 1.04652 0.00002 0.00000 0.00009 0.00009 1.04660 D13 -1.04745 0.00000 0.00000 -0.00029 -0.00029 -1.04775 D14 1.04719 -0.00001 0.00000 -0.00057 -0.00057 1.04662 D15 3.14139 0.00000 0.00000 -0.00042 -0.00042 3.14096 D16 1.04744 -0.00002 0.00000 -0.00078 -0.00078 1.04666 D17 -3.14110 -0.00003 0.00000 -0.00105 -0.00105 3.14103 D18 -1.04690 -0.00002 0.00000 -0.00091 -0.00091 -1.04781 D19 1.04695 0.00000 0.00000 -0.00023 -0.00023 1.04672 D20 -1.04772 0.00000 0.00000 -0.00001 -0.00001 -1.04773 D21 3.14121 0.00000 0.00000 -0.00020 -0.00020 3.14101 D22 -3.14135 -0.00002 0.00000 -0.00072 -0.00072 3.14111 D23 1.04716 -0.00002 0.00000 -0.00050 -0.00050 1.04666 D24 -1.04710 -0.00002 0.00000 -0.00069 -0.00069 -1.04779 D25 -1.04793 0.00002 0.00000 0.00023 0.00023 -1.04770 D26 3.14059 0.00002 0.00000 0.00045 0.00045 3.14103 D27 1.04633 0.00002 0.00000 0.00026 0.00026 1.04659 D28 3.14126 0.00000 0.00000 0.00033 0.00033 3.14159 D29 -1.04748 0.00000 0.00000 0.00031 0.00031 -1.04717 D30 1.04691 0.00000 0.00000 0.00032 0.00032 1.04723 D31 -1.04744 0.00000 0.00000 0.00039 0.00039 -1.04705 D32 1.04700 0.00000 0.00000 0.00037 0.00037 1.04737 D33 3.14139 0.00000 0.00000 0.00038 0.00038 -3.14142 D34 1.04690 0.00000 0.00000 0.00042 0.00042 1.04732 D35 3.14134 0.00000 0.00000 0.00040 0.00040 -3.14144 D36 -1.04745 0.00000 0.00000 0.00041 0.00041 -1.04705 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-2.563652D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8165 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8166 -DE/DX = -0.0001 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,13) 1.8166 -DE/DX = 0.0 ! ! R13 R(13,14) 1.8165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9805 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0457 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.046 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9116 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.9195 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.0434 -DE/DX = 0.0 ! ! A8 A(7,5,9) 108.9784 -DE/DX = 0.0 ! ! A9 A(7,5,13) 109.9138 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0432 -DE/DX = 0.0 ! ! A11 A(8,5,13) 109.921 -DE/DX = 0.0 ! ! A12 A(9,5,13) 109.9166 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0468 -DE/DX = -0.0001 ! ! A14 A(10,6,12) 109.0448 -DE/DX = 0.0 ! ! A15 A(10,6,13) 109.9178 -DE/DX = 0.0001 ! ! A16 A(11,6,12) 108.9808 -DE/DX = 0.0 ! ! A17 A(11,6,13) 109.9112 -DE/DX = 0.0 ! ! A18 A(12,6,13) 109.915 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4795 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.4764 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4668 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4756 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4672 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4618 -DE/DX = 0.0 ! ! A25 A(13,14,15) 109.9392 -DE/DX = 0.0 ! ! A26 A(13,14,16) 109.9359 -DE/DX = 0.0 ! ! A27 A(13,14,17) 109.9364 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0031 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.9987 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.002 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 180.0208 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.0073 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.9817 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.0359 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 179.9505 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 59.9616 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9921 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -60.0214 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.9896 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) 179.9582 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -60.0277 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 59.961 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -60.0146 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 59.9995 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) 179.9882 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 60.0141 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) 180.0282 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -59.9832 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9859 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.03 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) 179.978 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) 180.0137 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9977 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -59.9943 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0418 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) 179.9423 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9503 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 179.981 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.0163 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9833 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0141 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9887 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -180.0117 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.983 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) -180.0142 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JC22 16|03-May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||PMe4||1,1|C,-3.122206448,2.1948610965,-0.042529761 |H,-3.5049395865,3.2189439962,-0.0370417295|H,-3.5047963874,1.67699856 43,-0.9261042974|H,-3.4738520436,1.6777736708,0.8542297989|C,-0.683020 7303,0.5069390844,-0.0837512662|C,-0.6833184374,3.0772178706,1.3973876 605|H,0.4100873886,0.5097368811,-0.1035802313|H,-1.0221827053,-0.01845 61831,0.8129936958|H,-1.0533095015,-0.0198225121,-0.9673166371|H,-1.02 29630558,2.5650044649,2.301551456|H,0.4097915972,3.092671754,1.3853603 198|H,-1.0533777483,4.1059018874,1.4097679659|P,-1.3060482985,2.213281 4247,-0.0742402314|C,-0.7353930146,3.0744341558,-1.5683180028|H,0.3574 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 21:33:49 2018.