Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73159/Gau-4234.inp -scrdir=/home/scan-user-1/run/73159/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4235. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920740.cx1b/rwf ------------------------------------------------ # opt=calcall b3lyp/6-31g(d,p) geom=connectivity ------------------------------------------------ 1/10=4,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------------- [P(CH3)4]+ Frequency Analysis ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.22018 1.77552 0.31366 H -0.90825 2.20155 -0.42141 H -0.62965 1.92944 1.31565 H 0.74225 2.28891 0.23962 C 0.68255 -0.24033 -1.66595 H 1.64919 0.26374 -1.74846 H 0.81923 -1.30709 -1.86257 H -0.00022 0.17458 -2.41229 C 1.14361 -0.69466 1.22839 H 0.74102 -0.5539 2.23509 H 1.28178 -1.76389 1.04663 H 2.11289 -0.19365 1.15911 C -1.6058 -0.84036 0.1237 H -1.4824 -1.91002 -0.0657 H -2.02269 -0.70174 1.12482 H -2.30065 -0.4263 -0.61184 P -0.00024 -0.00018 0.00017 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(1,17) 1.8165 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8165 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8164 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8163 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.003 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9963 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9436 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0043 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9457 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9225 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0117 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0059 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9131 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0008 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9336 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9504 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 108.997 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0142 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9688 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0006 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9433 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.8916 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0099 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0093 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9391 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0079 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9199 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9297 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4527 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4697 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4759 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4477 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4805 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.5008 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 60.0741 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -179.967 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9288 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -179.9144 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -59.9554 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0828 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -59.9146 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0444 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9174 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9422 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0302 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 179.9422 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9378 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 59.9653 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0622 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0567 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 179.9709 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 59.9433 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 59.9921 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 179.9541 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0308 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -179.9895 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0275 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.9876 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0151 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 59.947 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.962 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 179.8909 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 59.905 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -60.09 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -60.1081 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 179.906 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 59.911 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 59.8845 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -60.1013 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 179.9037 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220182 1.775517 0.313660 2 1 0 -0.908252 2.201550 -0.421410 3 1 0 -0.629649 1.929439 1.315645 4 1 0 0.742252 2.288908 0.239624 5 6 0 0.682553 -0.240331 -1.665950 6 1 0 1.649194 0.263737 -1.748457 7 1 0 0.819226 -1.307092 -1.862573 8 1 0 -0.000217 0.174578 -2.412288 9 6 0 1.143609 -0.694660 1.228387 10 1 0 0.741023 -0.553896 2.235087 11 1 0 1.281780 -1.763886 1.046630 12 1 0 2.112889 -0.193646 1.159105 13 6 0 -1.605802 -0.840356 0.123702 14 1 0 -1.482401 -1.910021 -0.065701 15 1 0 -2.022693 -0.701736 1.124815 16 1 0 -2.300646 -0.426303 -0.611844 17 15 0 -0.000238 -0.000177 0.000172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093311 1.780175 0.000000 4 H 1.093312 1.780101 1.780211 0.000000 5 C 2.966046 3.168962 3.914037 3.167306 0.000000 6 H 3.167392 3.472276 4.166102 2.979317 1.093292 7 H 3.913929 4.167937 4.761874 4.166098 1.093307 8 H 3.168940 2.982740 4.168118 3.471929 1.093318 9 C 2.966214 3.914077 3.168273 3.168662 2.965834 10 H 3.168905 4.167681 2.981789 3.473242 3.914056 11 H 3.914142 4.761939 4.167323 4.167432 3.168341 12 H 3.167902 4.166807 3.471816 2.981135 3.166856 13 C 2.966280 3.168109 3.169443 3.913961 2.966387 14 H 3.914116 4.166676 4.168544 4.761650 3.167915 15 H 3.169196 3.473019 2.983298 4.168025 3.914029 16 H 3.167475 2.980040 3.472314 4.166125 3.169417 17 P 1.816518 2.418641 2.418687 2.418375 1.816546 6 7 8 9 10 6 H 0.000000 7 H 1.780273 0.000000 8 H 1.780218 1.780174 0.000000 9 C 3.167924 3.167701 3.913876 0.000000 10 H 4.166764 4.167042 4.762164 1.093314 0.000000 11 H 3.472572 2.980953 4.167166 1.093330 1.780147 12 H 2.979619 3.470427 4.166012 1.093306 1.780318 13 C 3.913949 3.169210 3.168476 2.966617 3.169794 14 H 4.166987 2.981570 3.471152 3.169810 3.475099 15 H 4.761364 4.167427 4.167665 3.168003 2.982061 16 H 4.167647 3.474725 2.982387 3.914251 4.168099 17 P 2.418260 2.418546 2.418781 1.816371 2.418867 11 12 13 14 15 11 H 0.000000 12 H 1.780182 0.000000 13 C 3.169043 3.913944 0.000000 14 H 2.983175 4.167997 1.093291 0.000000 15 H 3.471861 4.166818 1.093271 1.780224 0.000000 16 H 4.168146 4.761269 1.093287 1.780229 1.780198 17 P 2.418535 2.417822 1.816314 2.418398 2.418126 16 17 16 H 0.000000 17 P 2.418269 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 0.220081 1.775684 -0.312782 2 1 0 0.908475 2.201302 0.422225 3 1 0 0.629121 1.930147 -1.314859 4 1 0 -0.742312 2.289053 -0.238052 5 6 0 -0.681842 -0.241230 1.666111 6 1 0 -1.648438 0.262810 1.749309 7 1 0 -0.818451 -1.308096 1.862209 8 1 0 0.001256 0.173257 2.412383 9 6 0 -1.144149 -0.693966 -1.228276 10 1 0 -0.741993 -0.552658 -2.235071 11 1 0 -1.282263 -1.763289 -1.047045 12 1 0 -2.113390 -0.192972 -1.158303 13 6 0 1.605733 -0.840318 -0.124851 14 1 0 1.482393 -1.910084 0.064019 15 1 0 2.022197 -0.701158 -1.126067 16 1 0 2.300901 -0.426681 0.610623 17 15 0 0.000238 -0.000177 -0.000172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093004 3.3086866 3.3083204 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6715489324 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827024064 A.U. after 11 cycles Convg = 0.4807D-08 -V/T = 2.0060 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 0.10543514D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.46D+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 3.31D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.78D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 4.85D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.08D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 3.99D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.54D-15 5.16D-09. Inverted reduced A of dimension 268 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -77.34286 -10.37613 -10.37612 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96981 -0.99273 Alpha occ. eigenvalues -- -0.89088 -0.89084 -0.89081 -0.73302 -0.63376 Alpha occ. eigenvalues -- -0.63373 -0.63371 -0.60225 -0.60224 -0.57876 Alpha occ. eigenvalues -- -0.57875 -0.57873 -0.53931 -0.53930 -0.53926 Alpha virt. eigenvalues -- -0.11012 -0.11007 -0.11000 -0.10152 -0.05102 Alpha virt. eigenvalues -- -0.04131 -0.04127 -0.03826 -0.03821 -0.03820 Alpha virt. eigenvalues -- 0.00637 0.00638 0.00639 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02558 0.19717 0.19719 0.19727 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43574 0.43580 0.43588 Alpha virt. eigenvalues -- 0.46736 0.46742 0.46748 0.47406 0.56967 Alpha virt. eigenvalues -- 0.56970 0.57677 0.57688 0.57702 0.68541 Alpha virt. eigenvalues -- 0.68549 0.68552 0.69734 0.69736 0.69741 Alpha virt. eigenvalues -- 0.71108 0.71617 0.71619 0.71621 0.74107 Alpha virt. eigenvalues -- 0.74109 0.81608 0.81612 0.81614 1.09542 Alpha virt. eigenvalues -- 1.09571 1.09585 1.22823 1.22824 1.22826 Alpha virt. eigenvalues -- 1.23843 1.30718 1.30722 1.50546 1.50563 Alpha virt. eigenvalues -- 1.50605 1.75105 1.85233 1.85234 1.85236 Alpha virt. eigenvalues -- 1.85332 1.87436 1.87440 1.88009 1.88012 Alpha virt. eigenvalues -- 1.88016 1.93272 1.93277 1.93277 1.96526 Alpha virt. eigenvalues -- 1.96530 1.96538 2.14671 2.14677 2.14678 Alpha virt. eigenvalues -- 2.19092 2.19099 2.19102 2.19397 2.19400 Alpha virt. eigenvalues -- 2.41976 2.47514 2.47520 2.47526 2.61132 Alpha virt. eigenvalues -- 2.61135 2.65360 2.65365 2.65368 2.67380 Alpha virt. eigenvalues -- 2.67385 2.67394 2.95823 3.00645 3.00650 Alpha virt. eigenvalues -- 3.00653 3.22458 3.22460 3.22462 3.24333 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25161 3.25163 3.34972 Alpha virt. eigenvalues -- 4.26248 4.27334 4.27342 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135796 0.377513 0.377518 0.377495 -0.032271 -0.001801 2 H 0.377513 0.484055 -0.016367 -0.016377 -0.001788 -0.000137 3 H 0.377518 -0.016367 0.484065 -0.016367 0.001667 0.000006 4 H 0.377495 -0.016377 -0.016367 0.484111 -0.001803 0.000789 5 C -0.032271 -0.001788 0.001667 -0.001803 5.135740 0.377490 6 H -0.001801 -0.000137 0.000006 0.000789 0.377490 0.484120 7 H 0.001668 0.000006 -0.000029 0.000006 0.377510 -0.016367 8 H -0.001788 0.000782 0.000006 -0.000137 0.377524 -0.016366 9 C -0.032258 0.001667 -0.001794 -0.001793 -0.032274 -0.001797 10 H -0.001792 0.000006 0.000785 -0.000137 0.001667 0.000006 11 H 0.001667 -0.000029 0.000006 0.000006 -0.001794 -0.000137 12 H -0.001798 0.000006 -0.000137 0.000784 -0.001802 0.000787 13 C -0.032259 -0.001798 -0.001786 0.001668 -0.032249 0.001668 14 H 0.001668 0.000006 0.000005 -0.000029 -0.001799 0.000006 15 H -0.001789 -0.000137 0.000782 0.000005 0.001668 -0.000029 16 H -0.001801 0.000787 -0.000137 0.000006 -0.001791 0.000006 17 P 0.345279 -0.021413 -0.021432 -0.021419 0.345303 -0.021426 7 8 9 10 11 12 1 C 0.001668 -0.001788 -0.032258 -0.001792 0.001667 -0.001798 2 H 0.000006 0.000782 0.001667 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001793 -0.000137 0.000006 0.000784 5 C 0.377510 0.377524 -0.032274 0.001667 -0.001794 -0.001802 6 H -0.016367 -0.016366 -0.001797 0.000006 -0.000137 0.000787 7 H 0.484084 -0.016365 -0.001794 0.000006 0.000786 -0.000138 8 H -0.016365 0.484038 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135789 0.377525 0.377507 0.377494 10 H 0.000006 -0.000029 0.377525 0.483993 -0.016369 -0.016355 11 H 0.000786 0.000006 0.377507 -0.016369 0.484053 -0.016370 12 H -0.000138 0.000006 0.377494 -0.016355 -0.016370 0.484114 13 C -0.001791 -0.001794 -0.032249 -0.001789 -0.001791 0.001668 14 H 0.000785 -0.000138 -0.001788 -0.000137 0.000781 0.000005 15 H 0.000006 0.000006 -0.001797 0.000785 -0.000138 0.000006 16 H -0.000136 0.000783 0.001667 0.000005 0.000006 -0.000029 17 P -0.021442 -0.021430 0.345266 -0.021419 -0.021421 -0.021441 13 14 15 16 17 1 C -0.032259 0.001668 -0.001789 -0.001801 0.345279 2 H -0.001798 0.000006 -0.000137 0.000787 -0.021413 3 H -0.001786 0.000005 0.000782 -0.000137 -0.021432 4 H 0.001668 -0.000029 0.000005 0.000006 -0.021419 5 C -0.032249 -0.001799 0.001668 -0.001791 0.345303 6 H 0.001668 0.000006 -0.000029 0.000006 -0.021426 7 H -0.001791 0.000785 0.000006 -0.000136 -0.021442 8 H -0.001794 -0.000138 0.000006 0.000783 -0.021430 9 C -0.032249 -0.001788 -0.001797 0.001667 0.345266 10 H -0.001789 -0.000137 0.000785 0.000005 -0.021419 11 H -0.001791 0.000781 -0.000138 0.000006 -0.021421 12 H 0.001668 0.000005 0.000006 -0.000029 -0.021441 13 C 5.135680 0.377509 0.377521 0.377508 0.345300 14 H 0.377509 0.484017 -0.016358 -0.016359 -0.021429 15 H 0.377521 -0.016358 0.484053 -0.016363 -0.021449 16 H 0.377508 -0.016359 -0.016363 0.484029 -0.021426 17 P 0.345300 -0.021429 -0.021449 -0.021426 13.150556 Mulliken atomic charges: 1 1 C -0.511047 2 H 0.193219 3 H 0.193210 4 H 0.193193 5 C -0.510999 6 H 0.193183 7 H 0.193207 8 H 0.193230 9 C -0.511038 10 H 0.193250 11 H 0.193232 12 H 0.193200 13 C -0.511016 14 H 0.193256 15 H 0.193231 16 H 0.193246 17 P 0.725442 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068576 5 C 0.068622 9 C 0.068643 13 C 0.068718 17 P 0.725442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269599 2 H 0.068809 3 H 0.068811 4 H 0.068778 5 C -0.269662 6 H 0.068724 7 H 0.068773 8 H 0.068832 9 C -0.269743 10 H 0.068875 11 H 0.068832 12 H 0.068768 13 C -0.269834 14 H 0.068807 15 H 0.068861 16 H 0.068852 17 P 1.253115 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063201 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063333 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063268 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063313 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.253115 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 603.1500 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0004 Z= -0.0007 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2615 YY= -31.2626 ZZ= -31.2641 XY= 0.0001 XZ= 0.0006 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0012 YY= 0.0002 ZZ= -0.0014 XY= 0.0001 XZ= 0.0006 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0160 YYY= 2.0075 ZZZ= 1.1695 XYY= 0.5344 XXY= -1.3373 XXZ= -0.4996 XZZ= -1.5399 YZZ= -0.6746 YYZ= -0.6751 XYZ= -0.2842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.7984 YYYY= -232.5765 ZZZZ= -234.1605 XXXY= -5.7286 XXXZ= 1.9356 YYYX= 1.6481 YYYZ= -3.1608 ZZZX= -2.5414 ZZZY= 0.2906 XXYY= -79.7967 XXZZ= -78.1580 YYZZ= -83.2637 XXYZ= 2.8797 YYXZ= 0.6145 ZZXY= 4.0876 N-N= 2.626715489324D+02 E-N=-1.693559960473D+03 KE= 4.978537017646D+02 Exact polarizability: 60.523 0.000 60.522 -0.001 0.000 60.516 Approx polarizability: 83.297 -0.001 83.295 -0.001 0.002 83.291 Calling FoFJK, ICntrl= 100127 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 0.000005381 -0.000010637 0.000038568 2 1 -0.000004484 -0.000034441 -0.000024620 3 1 -0.000014239 -0.000053246 -0.000010344 4 1 0.000020647 0.000010432 0.000000915 5 6 0.000007252 -0.000039828 -0.000022477 6 1 -0.000025500 0.000014381 0.000019629 7 1 -0.000046596 -0.000016327 0.000037384 8 1 -0.000024564 0.000001759 0.000022750 9 6 0.000040919 -0.000069643 0.000022737 10 1 -0.000012711 0.000049771 -0.000024042 11 1 -0.000020458 0.000023261 -0.000028124 12 1 -0.000010370 0.000000255 0.000015199 13 6 -0.000081838 -0.000050631 0.000028759 14 1 -0.000003906 -0.000021539 0.000005137 15 1 0.000024299 0.000058960 0.000008370 16 1 0.000021462 0.000005435 -0.000011430 17 15 0.000124704 0.000132038 -0.000078411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132038 RMS 0.000040171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086027 RMS 0.000030039 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00124 0.00175 0.00177 0.00181 0.02940 Eigenvalues --- 0.02953 0.02985 0.03890 0.03894 0.03897 Eigenvalues --- 0.03951 0.03967 0.04405 0.04407 0.04409 Eigenvalues --- 0.07233 0.07294 0.11474 0.11487 0.11506 Eigenvalues --- 0.11690 0.11715 0.11733 0.11742 0.14085 Eigenvalues --- 0.14098 0.14118 0.15761 0.15784 0.22343 Eigenvalues --- 0.22363 0.22428 0.23038 0.34509 0.34511 Eigenvalues --- 0.34515 0.34521 0.34526 0.34596 0.34599 Eigenvalues --- 0.34600 0.34979 0.34983 0.34990 0.35012 RFO step: Lambda=-1.81442801D-06 EMin= 1.23576776D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281022 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00001 0.00000 0.00002 0.00002 2.06603 R2 2.06606 -0.00001 0.00000 -0.00001 -0.00001 2.06605 R3 2.06606 0.00002 0.00000 0.00001 0.00001 2.06607 R4 3.43272 -0.00009 0.00000 -0.00034 -0.00034 3.43238 R5 2.06602 -0.00001 0.00000 -0.00005 -0.00005 2.06597 R6 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06604 R7 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R8 3.43277 -0.00008 0.00000 -0.00032 -0.00032 3.43245 R9 2.06606 -0.00001 0.00000 -0.00002 -0.00002 2.06605 R10 2.06609 -0.00002 0.00000 -0.00008 -0.00008 2.06601 R11 2.06605 -0.00001 0.00000 -0.00005 -0.00005 2.06600 R12 3.43244 -0.00001 0.00000 0.00001 0.00001 3.43246 R13 2.06602 0.00002 0.00000 0.00003 0.00003 2.06605 R14 2.06598 0.00000 0.00000 -0.00001 -0.00001 2.06597 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43234 0.00004 0.00000 0.00038 0.00038 3.43272 A1 1.90246 0.00004 0.00000 0.00004 0.00004 1.90250 A2 1.90234 0.00002 0.00000 0.00028 0.00028 1.90262 A3 1.91888 -0.00005 0.00000 -0.00045 -0.00045 1.91843 A4 1.90248 0.00003 0.00000 0.00031 0.00031 1.90279 A5 1.91891 -0.00008 0.00000 -0.00099 -0.00099 1.91792 A6 1.91851 0.00004 0.00000 0.00083 0.00083 1.91934 A7 1.90261 0.00005 0.00000 0.00054 0.00054 1.90316 A8 1.90251 0.00003 0.00000 0.00016 0.00016 1.90267 A9 1.91835 -0.00002 0.00000 0.00016 0.00016 1.91851 A10 1.90242 0.00003 0.00000 0.00012 0.00012 1.90255 A11 1.91870 -0.00006 0.00000 -0.00056 -0.00056 1.91815 A12 1.91900 -0.00003 0.00000 -0.00042 -0.00042 1.91858 A13 1.90236 0.00005 0.00000 0.00042 0.00042 1.90277 A14 1.90266 0.00000 0.00000 -0.00014 -0.00014 1.90252 A15 1.91932 -0.00006 0.00000 -0.00069 -0.00069 1.91862 A16 1.90242 0.00002 0.00000 0.00028 0.00028 1.90270 A17 1.91887 -0.00004 0.00000 -0.00027 -0.00027 1.91861 A18 1.91797 0.00003 0.00000 0.00041 0.00041 1.91838 A19 1.90258 0.00003 0.00000 0.00042 0.00042 1.90300 A20 1.90257 0.00001 0.00000 0.00007 0.00007 1.90264 A21 1.91880 0.00002 0.00000 0.00043 0.00043 1.91923 A22 1.90255 0.00003 0.00000 0.00008 0.00008 1.90263 A23 1.91846 -0.00006 0.00000 -0.00062 -0.00062 1.91784 A24 1.91863 -0.00003 0.00000 -0.00037 -0.00037 1.91827 A25 1.91031 0.00004 0.00000 0.00108 0.00108 1.91139 A26 1.91061 0.00000 0.00000 0.00017 0.00016 1.91077 A27 1.91071 -0.00003 0.00000 -0.00111 -0.00111 1.90961 A28 1.91022 0.00001 0.00000 0.00057 0.00057 1.91079 A29 1.91079 -0.00002 0.00000 -0.00031 -0.00030 1.91049 A30 1.91115 0.00001 0.00000 -0.00041 -0.00041 1.91074 D1 1.04849 -0.00001 0.00000 -0.00403 -0.00403 1.04446 D2 -3.14102 0.00002 0.00000 -0.00256 -0.00256 3.13961 D3 -1.04595 0.00001 0.00000 -0.00364 -0.00364 -1.04959 D4 -3.14010 -0.00004 0.00000 -0.00489 -0.00489 3.13820 D5 -1.04642 0.00000 0.00000 -0.00342 -0.00342 -1.04984 D6 1.04864 -0.00002 0.00000 -0.00450 -0.00450 1.04414 D7 -1.04571 -0.00003 0.00000 -0.00461 -0.00461 -1.05031 D8 1.04797 0.00001 0.00000 -0.00314 -0.00314 1.04483 D9 -3.14015 -0.00001 0.00000 -0.00422 -0.00422 3.13881 D10 1.04619 0.00001 0.00000 0.00102 0.00102 1.04721 D11 -1.04772 -0.00001 0.00000 -0.00019 -0.00019 -1.04792 D12 3.14058 -0.00001 0.00000 0.00014 0.00014 3.14073 D13 3.14051 0.00003 0.00000 0.00145 0.00145 -3.14123 D14 1.04659 0.00000 0.00000 0.00023 0.00023 1.04683 D15 -1.04828 0.00000 0.00000 0.00057 0.00057 -1.04771 D16 -1.04819 0.00001 0.00000 0.00099 0.00099 -1.04720 D17 3.14108 -0.00001 0.00000 -0.00023 -0.00023 3.14085 D18 1.04621 -0.00001 0.00000 0.00011 0.00011 1.04631 D19 1.04706 -0.00004 0.00000 -0.00176 -0.00176 1.04530 D20 3.14079 0.00002 0.00000 0.00002 0.00002 3.14081 D21 -1.04774 0.00000 0.00000 -0.00025 -0.00025 -1.04799 D22 -3.14141 -0.00004 0.00000 -0.00185 -0.00185 3.13993 D23 -1.04768 0.00002 0.00000 -0.00007 -0.00007 -1.04775 D24 1.04698 0.00000 0.00000 -0.00034 -0.00034 1.04664 D25 -1.04746 -0.00002 0.00000 -0.00141 -0.00141 -1.04887 D26 1.04627 0.00003 0.00000 0.00037 0.00037 1.04664 D27 3.14093 0.00002 0.00000 0.00010 0.00010 3.14103 D28 3.13969 0.00002 0.00000 0.00644 0.00644 -3.13706 D29 1.04554 0.00000 0.00000 0.00598 0.00598 1.05152 D30 -1.04877 0.00000 0.00000 0.00571 0.00571 -1.04306 D31 -1.04908 0.00004 0.00000 0.00683 0.00683 -1.04225 D32 3.13995 0.00001 0.00000 0.00637 0.00637 -3.13687 D33 1.04564 0.00001 0.00000 0.00610 0.00610 1.05175 D34 1.04518 0.00002 0.00000 0.00631 0.00631 1.05150 D35 -1.04897 0.00000 0.00000 0.00585 0.00585 -1.04311 D36 3.13991 0.00000 0.00000 0.00559 0.00559 -3.13769 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011874 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-9.072136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220443 1.775206 0.314540 2 1 0 -0.906424 2.201520 -0.422334 3 1 0 -0.633799 1.926763 1.315280 4 1 0 0.741798 2.289572 0.244788 5 6 0 0.682206 -0.240248 -1.666784 6 1 0 1.649002 0.263325 -1.750126 7 1 0 0.817639 -1.307204 -1.863171 8 1 0 -0.001219 0.175102 -2.412275 9 6 0 1.144407 -0.694972 1.227785 10 1 0 0.741487 -0.553475 2.234240 11 1 0 1.281595 -1.764270 1.045975 12 1 0 2.114022 -0.194615 1.158836 13 6 0 -1.605087 -0.839838 0.123884 14 1 0 -1.481518 -1.910520 -0.059674 15 1 0 -2.023924 -0.695453 1.123363 16 1 0 -2.298080 -0.429366 -0.615406 17 15 0 0.000783 0.000097 -0.000316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093304 1.780202 0.000000 4 H 1.093318 1.780292 1.780407 0.000000 5 C 2.966896 3.167749 3.914143 3.171379 0.000000 6 H 3.169140 3.471288 4.168324 2.984691 1.093264 7 H 3.914242 4.166480 4.761068 4.169657 1.093300 8 H 3.169213 2.980878 4.166910 3.476067 1.093318 9 C 2.966244 3.913881 3.169095 3.167945 2.966300 10 H 3.167540 4.166893 2.981188 3.469990 3.914028 11 H 3.913950 4.761392 4.167132 4.167363 3.168750 12 H 3.169030 4.167092 3.474944 2.981554 3.168013 13 C 2.965138 3.168019 3.164950 3.913527 2.966094 14 H 3.913428 4.167869 4.163396 4.761995 3.170854 15 H 3.163999 3.468492 2.974104 4.163109 3.913473 16 H 3.168834 2.982540 3.471127 4.168142 3.165954 17 P 1.816338 2.418138 2.417753 2.418858 1.816375 6 7 8 9 10 6 H 0.000000 7 H 1.780591 0.000000 8 H 1.780297 1.780246 0.000000 9 C 3.168738 3.167904 3.914017 0.000000 10 H 4.167243 4.166855 4.761569 1.093305 0.000000 11 H 3.473372 2.981157 4.167286 1.093286 1.780369 12 H 2.981276 3.471453 4.166985 1.093282 1.780204 13 C 3.913819 3.168031 3.167743 2.966361 3.168914 14 H 4.169339 2.983742 3.475030 3.167110 3.470643 15 H 4.760943 4.167506 4.165325 3.170051 2.983572 16 H 4.164957 3.469182 2.978202 3.913900 4.168315 17 P 2.418212 2.417958 2.418300 1.816378 2.418331 11 12 13 14 15 11 H 0.000000 12 H 1.780306 0.000000 13 C 3.168243 3.913976 0.000000 14 H 2.979705 4.166173 1.093308 0.000000 15 H 3.474884 4.168296 1.093265 1.780497 0.000000 16 H 4.166081 4.761269 1.093287 1.780289 1.780247 17 P 2.418305 2.418124 1.816517 2.418924 2.417826 16 17 16 H 0.000000 17 P 2.418169 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 1.273511 0.156132 1.285569 2 1 0 1.687635 -0.827941 1.520944 3 1 0 2.078921 0.806527 0.933979 4 1 0 0.838655 0.585656 2.192075 5 6 0 -1.329934 -1.086513 0.592473 6 1 0 -1.779800 -0.666348 1.495971 7 1 0 -2.100403 -1.185195 -0.176906 8 1 0 -0.927367 -2.076685 0.822348 9 6 0 -0.682244 1.640332 -0.378995 10 1 0 0.112551 2.300974 -0.735601 11 1 0 -1.449071 1.555091 -1.153583 12 1 0 -1.129791 2.074321 0.519125 13 6 0 0.738914 -0.710059 -1.499384 14 1 0 -0.019660 -0.803741 -2.281120 15 1 0 1.543749 -0.063532 -1.859206 16 1 0 1.148275 -1.699763 -1.279871 17 15 0 -0.000345 0.000086 0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3100522 3.3092793 3.3077517 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6806462989 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.827001639 A.U. after 11 cycles Convg = 0.6405D-08 -V/T = 2.0060 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 0.10546046D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.10D+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 3.42D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.87D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.00D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.11D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.22D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.56D-15 5.76D-09. Inverted reduced A of dimension 270 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000011939 0.000014104 -0.000051779 2 1 -0.000011895 0.000007882 -0.000014265 3 1 0.000060905 0.000015981 0.000013804 4 1 -0.000012320 -0.000045009 -0.000002769 5 6 -0.000065579 -0.000031590 0.000012435 6 1 0.000059908 -0.000028733 -0.000076440 7 1 0.000064511 0.000026172 0.000034556 8 1 -0.000004050 0.000002754 0.000022495 9 6 -0.000011330 0.000033758 0.000009168 10 1 -0.000016548 0.000006673 -0.000008315 11 1 -0.000001870 -0.000020231 -0.000008713 12 1 0.000007315 -0.000033222 0.000029589 13 6 0.000087288 0.000055592 -0.000047437 14 1 0.000029218 0.000036978 0.000012985 15 1 -0.000079161 -0.000086065 0.000030755 16 1 -0.000036982 0.000020959 0.000005193 17 15 -0.000081349 0.000023998 0.000038738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087288 RMS 0.000038808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000157038 RMS 0.000036898 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 2.24D-05 DEPred=-9.07D-07 R=-2.47D+01 Trust test=-2.47D+01 RLast= 2.24D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00117 0.00166 0.00175 0.00184 0.02953 Eigenvalues --- 0.02965 0.02992 0.03889 0.03891 0.03897 Eigenvalues --- 0.03958 0.03971 0.04403 0.04407 0.04412 Eigenvalues --- 0.07267 0.07277 0.11470 0.11475 0.11510 Eigenvalues --- 0.11687 0.11700 0.11708 0.11748 0.14076 Eigenvalues --- 0.14100 0.14116 0.15764 0.15777 0.22322 Eigenvalues --- 0.22364 0.22404 0.23051 0.34510 0.34511 Eigenvalues --- 0.34515 0.34519 0.34524 0.34597 0.34598 Eigenvalues --- 0.34600 0.34983 0.34985 0.34992 0.35014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.80372159D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.37683 0.62317 Iteration 1 RMS(Cart)= 0.00189232 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06603 0.00002 -0.00001 0.00002 0.00001 2.06604 R2 2.06605 0.00000 0.00001 -0.00001 0.00000 2.06605 R3 2.06607 -0.00004 -0.00001 -0.00002 -0.00003 2.06604 R4 3.43238 -0.00002 0.00021 -0.00027 -0.00006 3.43233 R5 2.06597 0.00005 0.00003 0.00002 0.00005 2.06602 R6 2.06604 -0.00003 0.00001 -0.00003 -0.00003 2.06601 R7 2.06607 -0.00001 0.00000 -0.00001 -0.00001 2.06606 R8 3.43245 0.00003 0.00020 -0.00016 0.00004 3.43250 R9 2.06605 0.00000 0.00001 -0.00001 0.00000 2.06604 R10 2.06601 0.00002 0.00005 -0.00002 0.00003 2.06604 R11 2.06600 -0.00001 0.00003 -0.00004 -0.00001 2.06599 R12 3.43246 0.00001 -0.00001 0.00002 0.00001 3.43247 R13 2.06605 -0.00003 -0.00002 0.00001 -0.00001 2.06605 R14 2.06597 0.00005 0.00001 0.00004 0.00004 2.06602 R15 2.06601 0.00002 0.00000 0.00002 0.00002 2.06603 R16 3.43272 -0.00001 -0.00024 0.00018 -0.00006 3.43266 A1 1.90250 0.00001 -0.00002 0.00016 0.00014 1.90264 A2 1.90262 0.00002 -0.00017 0.00023 0.00006 1.90268 A3 1.91843 0.00001 0.00028 -0.00014 0.00014 1.91856 A4 1.90279 -0.00001 -0.00019 0.00007 -0.00013 1.90267 A5 1.91792 0.00002 0.00062 -0.00048 0.00014 1.91806 A6 1.91934 -0.00005 -0.00052 0.00017 -0.00035 1.91899 A7 1.90316 -0.00007 -0.00034 0.00007 -0.00027 1.90289 A8 1.90267 -0.00003 -0.00010 0.00007 -0.00003 1.90264 A9 1.91851 0.00012 -0.00010 0.00050 0.00040 1.91891 A10 1.90255 0.00003 -0.00008 0.00020 0.00013 1.90267 A11 1.91815 -0.00001 0.00035 -0.00046 -0.00012 1.91803 A12 1.91858 -0.00005 0.00026 -0.00037 -0.00011 1.91847 A13 1.90277 0.00001 -0.00026 0.00026 0.00000 1.90277 A14 1.90252 -0.00001 0.00009 -0.00007 0.00001 1.90253 A15 1.91862 -0.00003 0.00043 -0.00056 -0.00013 1.91850 A16 1.90270 -0.00002 -0.00018 0.00012 -0.00006 1.90265 A17 1.91861 -0.00002 0.00017 -0.00028 -0.00012 1.91849 A18 1.91838 0.00007 -0.00025 0.00054 0.00029 1.91866 A19 1.90300 -0.00005 -0.00026 -0.00001 -0.00027 1.90273 A20 1.90264 0.00002 -0.00004 0.00004 -0.00001 1.90263 A21 1.91923 -0.00009 -0.00027 -0.00023 -0.00050 1.91873 A22 1.90263 -0.00006 -0.00005 0.00003 -0.00002 1.90261 A23 1.91784 0.00016 0.00039 0.00025 0.00064 1.91848 A24 1.91827 0.00002 0.00023 -0.00008 0.00015 1.91842 A25 1.91139 -0.00002 -0.00068 0.00061 -0.00006 1.91133 A26 1.91077 -0.00001 -0.00010 0.00015 0.00005 1.91082 A27 1.90961 0.00006 0.00069 -0.00011 0.00058 1.91019 A28 1.91079 0.00003 -0.00036 0.00044 0.00008 1.91087 A29 1.91049 -0.00003 0.00019 -0.00063 -0.00044 1.91005 A30 1.91074 -0.00003 0.00025 -0.00046 -0.00021 1.91053 D1 1.04446 -0.00001 0.00251 -0.00008 0.00243 1.04689 D2 3.13961 0.00001 0.00160 0.00092 0.00252 -3.14106 D3 -1.04959 0.00001 0.00227 0.00038 0.00265 -1.04694 D4 3.13820 0.00002 0.00305 -0.00027 0.00278 3.14098 D5 -1.04984 0.00004 0.00213 0.00073 0.00287 -1.04698 D6 1.04414 0.00004 0.00280 0.00019 0.00300 1.04714 D7 -1.05031 -0.00001 0.00287 -0.00038 0.00249 -1.04782 D8 1.04483 0.00001 0.00196 0.00062 0.00258 1.04741 D9 3.13881 0.00001 0.00263 0.00008 0.00271 3.14153 D10 1.04721 -0.00002 -0.00064 -0.00197 -0.00261 1.04461 D11 -1.04792 -0.00001 0.00012 -0.00280 -0.00268 -1.05059 D12 3.14073 0.00003 -0.00009 -0.00211 -0.00220 3.13853 D13 -3.14123 -0.00003 -0.00090 -0.00186 -0.00276 3.13919 D14 1.04683 -0.00003 -0.00015 -0.00269 -0.00283 1.04399 D15 -1.04771 0.00001 -0.00035 -0.00200 -0.00236 -1.05007 D16 -1.04720 -0.00003 -0.00061 -0.00213 -0.00275 -1.04995 D17 3.14085 -0.00003 0.00014 -0.00296 -0.00282 3.13804 D18 1.04631 0.00001 -0.00007 -0.00228 -0.00234 1.04397 D19 1.04530 0.00003 0.00110 -0.00074 0.00035 1.04565 D20 3.14081 0.00002 -0.00001 0.00037 0.00036 3.14117 D21 -1.04799 -0.00002 0.00016 -0.00042 -0.00026 -1.04825 D22 3.13993 0.00002 0.00115 -0.00095 0.00020 3.14013 D23 -1.04775 0.00000 0.00004 0.00016 0.00020 -1.04755 D24 1.04664 -0.00004 0.00021 -0.00063 -0.00042 1.04622 D25 -1.04887 0.00002 0.00088 -0.00064 0.00023 -1.04863 D26 1.04664 0.00001 -0.00023 0.00047 0.00024 1.04688 D27 3.14103 -0.00003 -0.00006 -0.00032 -0.00038 3.14065 D28 -3.13706 -0.00002 -0.00401 0.00054 -0.00347 -3.14053 D29 1.05152 -0.00001 -0.00372 0.00024 -0.00348 1.04803 D30 -1.04306 -0.00001 -0.00356 0.00038 -0.00318 -1.04624 D31 -1.04225 -0.00004 -0.00426 0.00054 -0.00371 -1.04597 D32 -3.13687 -0.00003 -0.00397 0.00024 -0.00372 -3.14059 D33 1.05175 -0.00003 -0.00380 0.00038 -0.00343 1.04832 D34 1.05150 0.00000 -0.00393 0.00069 -0.00324 1.04825 D35 -1.04311 0.00001 -0.00365 0.00039 -0.00325 -1.04637 D36 -3.13769 0.00001 -0.00348 0.00053 -0.00296 -3.14064 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007247 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-1.282689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220006 1.775627 0.314314 2 1 0 -0.907677 2.201643 -0.421162 3 1 0 -0.630781 1.927820 1.316020 4 1 0 0.742174 2.289719 0.241987 5 6 0 0.682220 -0.240396 -1.666521 6 1 0 1.648000 0.264976 -1.751073 7 1 0 0.819938 -1.307292 -1.861558 8 1 0 -0.002383 0.172588 -2.412241 9 6 0 1.143808 -0.694889 1.228292 10 1 0 0.740467 -0.553339 2.234568 11 1 0 1.280713 -1.764234 1.046454 12 1 0 2.113652 -0.194922 1.159844 13 6 0 -1.605048 -0.839826 0.123456 14 1 0 -1.481199 -1.909882 -0.063509 15 1 0 -2.023149 -0.698986 1.123773 16 1 0 -2.298956 -0.427391 -0.613897 17 15 0 0.000674 0.000409 -0.000144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.093304 1.780296 0.000000 4 H 1.093304 1.780319 1.780315 0.000000 5 C 2.966827 3.168950 3.914164 3.169776 0.000000 6 H 3.168175 3.471430 4.167127 2.982011 1.093289 7 H 3.914114 4.167976 4.761044 4.167666 1.093286 8 H 3.170362 2.983457 4.168411 3.475851 1.093314 9 C 2.966276 3.913974 3.167880 3.168910 2.966407 10 H 3.167644 4.166439 2.979967 3.471795 3.914055 11 H 3.913924 4.761422 4.166262 4.167941 3.168677 12 H 3.169218 4.167918 3.473087 2.982759 3.168503 13 C 2.965697 3.167565 3.167218 3.913764 2.965624 14 H 3.913609 4.166712 4.165846 4.761656 3.168157 15 H 3.167058 3.470555 2.979221 4.166164 3.913448 16 H 3.168106 2.980709 3.471946 4.166977 3.167080 17 P 1.816309 2.418220 2.417837 2.418551 1.816399 6 7 8 9 10 6 H 0.000000 7 H 1.780428 0.000000 8 H 1.780293 1.780312 0.000000 9 C 3.170516 3.166560 3.914046 0.000000 10 H 4.168764 4.165695 4.761474 1.093303 0.000000 11 H 3.475450 2.979538 4.166556 1.093301 1.780379 12 H 2.983585 3.469861 4.168029 1.093276 1.780206 13 C 3.913664 3.168495 3.165956 2.966121 3.168645 14 H 4.167706 2.981833 3.469888 3.167905 3.472344 15 H 4.761439 4.167180 4.164917 3.168684 2.982056 16 H 4.165454 3.472518 2.977963 3.913801 4.167458 17 P 2.418560 2.417879 2.418236 1.816384 2.418237 11 12 13 14 15 11 H 0.000000 12 H 1.780277 0.000000 13 C 3.167661 3.913915 0.000000 14 H 2.980167 4.166610 1.093305 0.000000 15 H 3.472210 4.167555 1.093289 1.780343 0.000000 16 H 4.166287 4.761440 1.093298 1.780290 1.780261 17 P 2.418230 2.418348 1.816484 2.418507 2.418306 16 17 16 H 0.000000 17 P 2.418264 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 1.359118 -0.828563 0.875129 2 1 0 1.127091 -1.889091 1.004557 3 1 0 2.284184 -0.733935 0.300141 4 1 0 1.502694 -0.372739 1.858452 5 6 0 -1.531028 -0.164277 0.963715 6 1 0 -1.402775 0.292463 1.948713 7 1 0 -2.353146 0.334749 0.443745 8 1 0 -1.779407 -1.221381 1.090886 9 6 0 0.398217 1.759964 -0.208841 10 1 0 1.319452 1.867217 -0.787749 11 1 0 -0.414988 2.265737 -0.736286 12 1 0 0.535262 2.229850 0.768746 13 6 0 -0.226436 -0.767265 -1.630389 14 1 0 -1.042528 -0.273429 -2.164650 15 1 0 0.691466 -0.673626 -2.216876 16 1 0 -0.467503 -1.827173 -1.512993 17 15 0 0.000065 0.000147 0.000375 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3097464 3.3092559 3.3080838 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6805852230 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.827002373 A.U. after 10 cycles Convg = 0.4942D-08 -V/T = 2.0060 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 0.10546378D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.46D+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 3.43D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 1.86D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.33D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.19D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.17D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 5.64D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000021817 0.000010512 -0.000007910 2 1 0.000001059 -0.000015122 0.000005623 3 1 0.000006993 0.000030377 -0.000003245 4 1 -0.000001018 0.000006919 -0.000006556 5 6 0.000028813 0.000033141 0.000034840 6 1 -0.000013766 0.000006565 0.000009637 7 1 0.000005966 -0.000010288 -0.000056387 8 1 0.000056399 0.000025087 -0.000017992 9 6 -0.000068627 0.000041191 -0.000046590 10 1 -0.000005903 -0.000001141 -0.000006789 11 1 0.000004548 0.000013898 0.000024982 12 1 0.000013289 -0.000004750 0.000043166 13 6 0.000048771 0.000051355 -0.000028534 14 1 0.000009226 0.000008293 -0.000000070 15 1 -0.000067739 -0.000020819 -0.000005727 16 1 0.000003173 -0.000013603 -0.000004289 17 15 -0.000043003 -0.000161613 0.000065841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161613 RMS 0.000036521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081246 RMS 0.000026462 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -7.34D-07 DEPred=-1.28D-06 R= 5.72D-01 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.5227D-01 4.5668D-02 Trust test= 5.72D-01 RLast= 1.52D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00119 0.00170 0.00176 0.00180 0.02931 Eigenvalues --- 0.02961 0.02977 0.03891 0.03893 0.03895 Eigenvalues --- 0.03942 0.03959 0.04406 0.04409 0.04409 Eigenvalues --- 0.07191 0.07233 0.11484 0.11500 0.11506 Eigenvalues --- 0.11684 0.11691 0.11718 0.11755 0.14089 Eigenvalues --- 0.14100 0.14121 0.15758 0.15767 0.22320 Eigenvalues --- 0.22339 0.22380 0.23044 0.34503 0.34509 Eigenvalues --- 0.34513 0.34518 0.34522 0.34594 0.34597 Eigenvalues --- 0.34599 0.34980 0.34980 0.34982 0.35011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.61086510D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.23948 0.27644 0.48408 Iteration 1 RMS(Cart)= 0.00111592 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06604 -0.00001 -0.00002 0.00001 0.00000 2.06604 R2 2.06605 0.00000 0.00001 -0.00001 -0.00001 2.06604 R3 2.06604 0.00000 0.00002 -0.00001 0.00001 2.06605 R4 3.43233 0.00003 0.00021 -0.00016 0.00005 3.43237 R5 2.06602 -0.00002 -0.00001 0.00000 -0.00001 2.06601 R6 2.06601 0.00002 0.00003 -0.00002 0.00001 2.06602 R7 2.06606 0.00000 0.00001 0.00000 0.00001 2.06607 R8 3.43250 0.00005 0.00012 -0.00008 0.00004 3.43253 R9 2.06604 -0.00001 0.00001 -0.00001 0.00000 2.06604 R10 2.06604 -0.00002 0.00002 -0.00003 -0.00001 2.06603 R11 2.06599 0.00002 0.00003 -0.00002 0.00001 2.06600 R12 3.43247 -0.00004 -0.00002 -0.00006 -0.00008 3.43239 R13 2.06605 -0.00001 -0.00001 0.00001 0.00000 2.06605 R14 2.06602 0.00003 -0.00003 0.00004 0.00002 2.06603 R15 2.06603 -0.00001 -0.00002 0.00001 -0.00001 2.06603 R16 3.43266 -0.00001 -0.00014 0.00010 -0.00004 3.43262 A1 1.90264 -0.00001 -0.00013 0.00012 -0.00001 1.90263 A2 1.90268 0.00000 -0.00018 0.00015 -0.00003 1.90265 A3 1.91856 -0.00002 0.00011 -0.00018 -0.00007 1.91850 A4 1.90267 -0.00002 -0.00005 0.00005 -0.00001 1.90266 A5 1.91806 0.00005 0.00037 -0.00020 0.00017 1.91824 A6 1.91899 0.00000 -0.00014 0.00007 -0.00006 1.91893 A7 1.90289 -0.00001 -0.00006 0.00009 0.00003 1.90292 A8 1.90264 -0.00003 -0.00005 -0.00008 -0.00014 1.90250 A9 1.91891 -0.00002 -0.00038 0.00025 -0.00014 1.91877 A10 1.90267 -0.00004 -0.00016 0.00011 -0.00005 1.90262 A11 1.91803 0.00008 0.00036 -0.00006 0.00030 1.91833 A12 1.91847 0.00003 0.00029 -0.00030 -0.00002 1.91845 A13 1.90277 -0.00001 -0.00020 0.00017 -0.00003 1.90274 A14 1.90253 -0.00002 0.00006 -0.00012 -0.00006 1.90247 A15 1.91850 -0.00001 0.00043 -0.00048 -0.00005 1.91845 A16 1.90265 -0.00002 -0.00009 0.00007 -0.00003 1.90262 A17 1.91849 0.00003 0.00022 -0.00009 0.00013 1.91861 A18 1.91866 0.00004 -0.00042 0.00046 0.00004 1.91871 A19 1.90273 -0.00003 0.00000 -0.00004 -0.00004 1.90269 A20 1.90263 0.00000 -0.00003 0.00001 -0.00002 1.90261 A21 1.91873 -0.00003 0.00017 -0.00025 -0.00007 1.91865 A22 1.90261 -0.00004 -0.00002 -0.00001 -0.00003 1.90258 A23 1.91848 0.00008 -0.00019 0.00035 0.00016 1.91864 A24 1.91842 0.00001 0.00006 -0.00006 0.00001 1.91843 A25 1.91133 -0.00006 -0.00048 0.00011 -0.00037 1.91097 A26 1.91082 -0.00001 -0.00012 0.00003 -0.00009 1.91073 A27 1.91019 0.00003 0.00009 0.00003 0.00013 1.91032 A28 1.91087 0.00003 -0.00034 0.00047 0.00013 1.91101 A29 1.91005 0.00002 0.00048 -0.00038 0.00010 1.91015 A30 1.91053 -0.00001 0.00036 -0.00026 0.00009 1.91063 D1 1.04689 0.00001 0.00010 0.00163 0.00173 1.04862 D2 -3.14106 0.00000 -0.00067 0.00229 0.00161 -3.13945 D3 -1.04694 0.00000 -0.00025 0.00200 0.00175 -1.04520 D4 3.14098 0.00001 0.00025 0.00153 0.00179 -3.14042 D5 -1.04698 0.00001 -0.00052 0.00219 0.00167 -1.04531 D6 1.04714 0.00001 -0.00010 0.00191 0.00180 1.04895 D7 -1.04782 0.00002 0.00033 0.00151 0.00184 -1.04598 D8 1.04741 0.00002 -0.00044 0.00217 0.00173 1.04914 D9 3.14153 0.00001 -0.00002 0.00188 0.00186 -3.13979 D10 1.04461 -0.00002 0.00149 0.00024 0.00172 1.04633 D11 -1.05059 0.00001 0.00213 -0.00015 0.00198 -1.04862 D12 3.13853 -0.00001 0.00160 0.00011 0.00172 3.14025 D13 3.13919 0.00000 0.00140 0.00047 0.00187 3.14106 D14 1.04399 0.00003 0.00204 0.00008 0.00212 1.04612 D15 -1.05007 0.00001 0.00152 0.00035 0.00187 -1.04821 D16 -1.04995 0.00001 0.00161 0.00037 0.00199 -1.04796 D17 3.13804 0.00004 0.00225 -0.00001 0.00224 3.14028 D18 1.04397 0.00002 0.00173 0.00025 0.00198 1.04595 D19 1.04565 0.00003 0.00058 0.00017 0.00075 1.04640 D20 3.14117 -0.00003 -0.00028 0.00061 0.00033 3.14149 D21 -1.04825 0.00000 0.00032 0.00027 0.00059 -1.04766 D22 3.14013 0.00003 0.00074 0.00002 0.00076 3.14089 D23 -1.04755 -0.00004 -0.00012 0.00046 0.00034 -1.04721 D24 1.04622 0.00000 0.00048 0.00012 0.00060 1.04683 D25 -1.04863 0.00004 0.00050 0.00033 0.00083 -1.04780 D26 1.04688 -0.00003 -0.00036 0.00077 0.00041 1.04729 D27 3.14065 0.00001 0.00024 0.00043 0.00067 3.14132 D28 -3.14053 -0.00001 -0.00048 0.00149 0.00101 -3.13952 D29 1.04803 0.00003 -0.00024 0.00157 0.00132 1.04935 D30 -1.04624 -0.00001 -0.00034 0.00138 0.00104 -1.04520 D31 -1.04597 -0.00001 -0.00048 0.00150 0.00102 -1.04495 D32 -3.14059 0.00003 -0.00025 0.00157 0.00132 -3.13927 D33 1.04832 -0.00001 -0.00035 0.00139 0.00104 1.04937 D34 1.04825 0.00000 -0.00059 0.00167 0.00108 1.04933 D35 -1.04637 0.00004 -0.00036 0.00174 0.00139 -1.04498 D36 -3.14064 0.00000 -0.00046 0.00156 0.00111 -3.13954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004045 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-5.223146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219946 1.775499 0.314190 2 1 0 -0.908918 2.201066 -0.420325 3 1 0 -0.629054 1.928122 1.316508 4 1 0 0.742023 2.289728 0.239990 5 6 0 0.682213 -0.240200 -1.666482 6 1 0 1.648773 0.263807 -1.750200 7 1 0 0.818323 -1.307079 -1.862771 8 1 0 -0.001447 0.174728 -2.411992 9 6 0 1.143746 -0.694857 1.228439 10 1 0 0.740048 -0.553757 2.234633 11 1 0 1.281315 -1.764083 1.046440 12 1 0 2.113357 -0.194361 1.160450 13 6 0 -1.605095 -0.840063 0.123478 14 1 0 -1.480955 -1.910280 -0.062371 15 1 0 -2.023915 -0.698366 1.123383 16 1 0 -2.298614 -0.428480 -0.614710 17 15 0 0.000593 0.000202 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093299 0.000000 3 H 1.093300 1.780285 0.000000 4 H 1.093307 1.780304 1.780310 0.000000 5 C 2.966479 3.169287 3.913985 3.168398 0.000000 6 H 3.168443 3.473229 4.166910 2.981176 1.093284 7 H 3.914006 4.167863 4.761222 4.167066 1.093291 8 H 3.168955 2.982663 4.167733 3.472604 1.093316 9 C 2.966170 3.913850 3.167112 3.169568 2.966529 10 H 3.167827 4.166167 2.979450 3.473329 3.914124 11 H 3.913901 4.761400 4.165913 4.168283 3.168768 12 H 3.168724 4.167861 3.471327 2.983036 3.168883 13 C 2.965834 3.166835 3.168411 3.913838 2.965733 14 H 3.913682 4.166356 4.166579 4.761630 3.168854 15 H 3.166876 3.468855 2.980164 4.166473 3.913617 16 H 3.168791 2.980528 3.474278 4.167090 3.166545 17 P 1.816334 2.418189 2.417990 2.418527 1.816419 6 7 8 9 10 6 H 0.000000 7 H 1.780450 0.000000 8 H 1.780205 1.780286 0.000000 9 C 3.169602 3.168010 3.914126 0.000000 10 H 4.168103 4.166814 4.761474 1.093301 0.000000 11 H 3.473983 2.981061 4.167160 1.093295 1.780354 12 H 2.982891 3.472048 4.167849 1.093282 1.780172 13 C 3.913675 3.168003 3.167032 2.966167 3.168382 14 H 4.167807 2.981941 3.472308 3.167412 3.471201 15 H 4.761501 4.167249 4.165519 3.169404 2.982496 16 H 4.165389 3.470574 2.978432 3.913821 4.167484 17 P 2.418469 2.418134 2.418243 1.816344 2.418160 11 12 13 14 15 11 H 0.000000 12 H 1.780258 0.000000 13 C 3.168128 3.913966 0.000000 14 H 2.980096 4.166383 1.093305 0.000000 15 H 3.473647 4.168023 1.093297 1.780324 0.000000 16 H 4.166431 4.761459 1.093294 1.780275 1.780243 17 P 2.418285 2.418347 1.816463 2.418431 2.418418 16 17 16 H 0.000000 17 P 2.418247 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 0.715240 -1.482756 0.767526 2 1 0 -0.030520 -2.281533 0.800690 3 1 0 1.576706 -1.823646 0.187030 4 1 0 1.039688 -1.255826 1.786622 5 6 0 -1.428122 0.557652 0.974244 6 1 0 -1.114050 0.794961 1.994201 7 1 0 -1.863823 1.450820 0.518501 8 1 0 -2.185549 -0.230022 1.009097 9 6 0 1.249546 1.317443 -0.051966 10 1 0 2.112894 0.988985 -0.636819 11 1 0 0.826818 2.213911 -0.513421 12 1 0 1.578026 1.560025 0.962194 13 6 0 -0.536825 -0.392436 -1.690056 14 1 0 -0.966924 0.495954 -2.160262 15 1 0 0.316880 -0.731373 -2.283021 16 1 0 -1.290982 -1.183642 -1.666985 17 15 0 0.000120 0.000131 0.000246 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095969 3.3090781 3.3083875 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6803112373 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.826997176 A.U. after 10 cycles Convg = 0.4048D-08 -V/T = 2.0060 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 0.10546260D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.38D+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 3.38D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.97D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.20D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.16D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.97D-12 4.42D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 5.95D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000051788 -0.000055337 -0.000071658 2 1 0.000025825 -0.000012817 0.000003331 3 1 -0.000014999 0.000088593 0.000010212 4 1 0.000001804 -0.000025865 0.000002091 5 6 0.000017488 0.000004022 -0.000017415 6 1 0.000025434 -0.000038087 0.000015624 7 1 0.000015239 -0.000005092 -0.000022219 8 1 0.000023777 -0.000017258 -0.000032651 9 6 -0.000006514 0.000007836 -0.000009361 10 1 -0.000001839 -0.000021163 -0.000009801 11 1 0.000023239 0.000021428 0.000007035 12 1 0.000016546 -0.000002718 0.000024501 13 6 0.000062991 0.000043345 0.000001052 14 1 -0.000026299 0.000022099 -0.000018512 15 1 -0.000003787 -0.000022315 -0.000027321 16 1 -0.000007302 0.000007425 -0.000013044 17 15 -0.000203391 0.000005903 0.000158135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203391 RMS 0.000045203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123264 RMS 0.000028623 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 5.20D-06 DEPred=-5.22D-07 R=-9.95D+00 Trust test=-9.95D+00 RLast= 8.82D-03 DXMaxT set to 7.50D-02 ITU= -1 1 -1 0 Eigenvalues --- 0.00113 0.00162 0.00170 0.00172 0.02927 Eigenvalues --- 0.02956 0.03001 0.03890 0.03891 0.03893 Eigenvalues --- 0.03935 0.03960 0.04405 0.04408 0.04410 Eigenvalues --- 0.07171 0.07229 0.11471 0.11492 0.11501 Eigenvalues --- 0.11662 0.11684 0.11701 0.11750 0.14079 Eigenvalues --- 0.14094 0.14105 0.15754 0.15763 0.22305 Eigenvalues --- 0.22339 0.22370 0.23055 0.34502 0.34509 Eigenvalues --- 0.34514 0.34515 0.34522 0.34595 0.34597 Eigenvalues --- 0.34600 0.34979 0.34985 0.34986 0.35013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.06173621D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19835 0.13405 0.20661 0.46099 Iteration 1 RMS(Cart)= 0.00075302 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06604 -0.00002 -0.00001 0.00000 -0.00001 2.06603 R2 2.06604 0.00004 0.00001 0.00001 0.00002 2.06606 R3 2.06605 -0.00002 0.00001 -0.00001 0.00000 2.06605 R4 3.43237 -0.00002 0.00016 -0.00020 -0.00004 3.43233 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06602 0.00000 0.00002 -0.00001 0.00000 2.06602 R7 2.06607 0.00001 0.00000 0.00000 0.00000 2.06607 R8 3.43253 0.00009 0.00009 -0.00001 0.00008 3.43262 R9 2.06604 -0.00002 0.00001 -0.00003 -0.00001 2.06603 R10 2.06603 -0.00002 0.00003 -0.00004 -0.00001 2.06602 R11 2.06600 0.00002 0.00002 -0.00001 0.00001 2.06602 R12 3.43239 0.00003 0.00005 -0.00002 0.00003 3.43242 R13 2.06605 -0.00001 -0.00001 0.00001 0.00000 2.06604 R14 2.06603 -0.00002 -0.00004 0.00002 -0.00002 2.06601 R15 2.06603 0.00001 -0.00001 0.00001 0.00001 2.06603 R16 3.43262 -0.00005 -0.00010 0.00004 -0.00007 3.43255 A1 1.90263 -0.00004 -0.00010 0.00005 -0.00005 1.90258 A2 1.90265 0.00002 -0.00014 0.00013 -0.00002 1.90263 A3 1.91850 -0.00002 0.00017 -0.00024 -0.00007 1.91843 A4 1.90266 -0.00003 -0.00005 0.00003 -0.00002 1.90264 A5 1.91824 0.00012 0.00022 0.00002 0.00025 1.91848 A6 1.91893 -0.00004 -0.00010 0.00001 -0.00009 1.91884 A7 1.90292 -0.00003 -0.00010 0.00005 -0.00005 1.90287 A8 1.90250 -0.00001 0.00006 -0.00001 0.00005 1.90255 A9 1.91877 -0.00001 -0.00023 0.00015 -0.00008 1.91869 A10 1.90262 -0.00004 -0.00010 0.00006 -0.00004 1.90258 A11 1.91833 0.00004 0.00009 -0.00011 -0.00002 1.91831 A12 1.91845 0.00005 0.00028 -0.00014 0.00014 1.91859 A13 1.90274 -0.00001 -0.00017 0.00017 0.00001 1.90275 A14 1.90247 -0.00001 0.00010 -0.00009 0.00002 1.90249 A15 1.91845 0.00002 0.00045 -0.00032 0.00013 1.91857 A16 1.90262 -0.00003 -0.00007 0.00001 -0.00006 1.90256 A17 1.91861 0.00002 0.00010 -0.00010 0.00000 1.91862 A18 1.91871 0.00001 -0.00041 0.00032 -0.00009 1.91861 A19 1.90269 -0.00002 0.00002 -0.00001 0.00001 1.90270 A20 1.90261 -0.00002 -0.00001 -0.00003 -0.00005 1.90257 A21 1.91865 0.00001 0.00020 -0.00013 0.00006 1.91871 A22 1.90258 -0.00001 0.00000 0.00002 0.00002 1.90260 A23 1.91864 0.00003 -0.00027 0.00026 -0.00001 1.91863 A24 1.91843 0.00000 0.00006 -0.00010 -0.00004 1.91839 A25 1.91097 -0.00002 -0.00016 0.00005 -0.00011 1.91086 A26 1.91073 0.00000 -0.00004 0.00011 0.00007 1.91080 A27 1.91032 0.00002 0.00002 0.00008 0.00010 1.91042 A28 1.91101 -0.00003 -0.00042 0.00017 -0.00025 1.91075 A29 1.91015 0.00000 0.00035 -0.00034 0.00001 1.91017 A30 1.91063 0.00003 0.00025 -0.00007 0.00018 1.91081 D1 1.04862 0.00000 -0.00115 0.00031 -0.00084 1.04778 D2 -3.13945 -0.00005 -0.00179 0.00062 -0.00117 -3.14062 D3 -1.04520 0.00001 -0.00149 0.00064 -0.00085 -1.04604 D4 -3.14042 0.00001 -0.00103 0.00024 -0.00079 -3.14121 D5 -1.04531 -0.00004 -0.00167 0.00055 -0.00113 -1.04643 D6 1.04895 0.00002 -0.00137 0.00057 -0.00080 1.04814 D7 -1.04598 0.00002 -0.00102 0.00030 -0.00072 -1.04670 D8 1.04914 -0.00003 -0.00166 0.00061 -0.00105 1.04808 D9 -3.13979 0.00003 -0.00136 0.00063 -0.00073 -3.14052 D10 1.04633 0.00000 -0.00011 0.00065 0.00054 1.04687 D11 -1.04862 0.00003 0.00029 0.00039 0.00068 -1.04794 D12 3.14025 0.00001 0.00003 0.00058 0.00061 3.14085 D13 3.14106 -0.00002 -0.00032 0.00074 0.00042 3.14148 D14 1.04612 0.00001 0.00008 0.00047 0.00056 1.04667 D15 -1.04821 0.00000 -0.00018 0.00067 0.00048 -1.04772 D16 -1.04796 -0.00001 -0.00021 0.00066 0.00044 -1.04752 D17 3.14028 0.00002 0.00019 0.00039 0.00058 3.14086 D18 1.04595 0.00000 -0.00007 0.00058 0.00051 1.04646 D19 1.04640 0.00004 -0.00003 0.00161 0.00158 1.04798 D20 3.14149 0.00000 -0.00051 0.00184 0.00133 -3.14036 D21 -1.04766 -0.00001 -0.00018 0.00148 0.00130 -1.04636 D22 3.14089 0.00005 0.00011 0.00156 0.00167 -3.14063 D23 -1.04721 0.00001 -0.00037 0.00179 0.00142 -1.04579 D24 1.04683 0.00000 -0.00005 0.00144 0.00139 1.04822 D25 -1.04780 0.00004 -0.00017 0.00171 0.00154 -1.04627 D26 1.04729 -0.00001 -0.00066 0.00195 0.00129 1.04858 D27 3.14132 -0.00001 -0.00033 0.00159 0.00126 -3.14061 D28 -3.13952 -0.00003 -0.00146 0.00035 -0.00111 -3.14063 D29 1.04935 -0.00002 -0.00149 0.00044 -0.00105 1.04831 D30 -1.04520 0.00001 -0.00134 0.00049 -0.00085 -1.04605 D31 -1.04495 -0.00003 -0.00148 0.00042 -0.00107 -1.04602 D32 -3.13927 -0.00002 -0.00151 0.00051 -0.00100 -3.14027 D33 1.04937 0.00001 -0.00136 0.00055 -0.00081 1.04856 D34 1.04933 -0.00002 -0.00161 0.00054 -0.00107 1.04826 D35 -1.04498 -0.00001 -0.00164 0.00063 -0.00101 -1.04599 D36 -3.13954 0.00002 -0.00149 0.00068 -0.00081 -3.14035 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002498 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-4.210890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219963 1.775544 0.314010 2 1 0 -0.908197 2.201154 -0.421165 3 1 0 -0.629863 1.928611 1.315949 4 1 0 0.742215 2.289471 0.240468 5 6 0 0.682116 -0.240376 -1.666325 6 1 0 1.648957 0.263135 -1.749783 7 1 0 0.817770 -1.307304 -1.862667 8 1 0 -0.001181 0.174895 -2.411980 9 6 0 1.143884 -0.694763 1.228380 10 1 0 0.739848 -0.554963 2.234612 11 1 0 1.282637 -1.763679 1.045484 12 1 0 2.113004 -0.193220 1.161006 13 6 0 -1.605241 -0.840044 0.123670 14 1 0 -1.481328 -1.910125 -0.063104 15 1 0 -2.023600 -0.699094 1.123861 16 1 0 -2.299031 -0.427811 -0.613905 17 15 0 0.000418 0.000193 0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093311 1.780257 0.000000 4 H 1.093305 1.780286 1.780303 0.000000 5 C 2.966380 3.168689 3.914045 3.168532 0.000000 6 H 3.168515 3.472777 4.167199 2.981496 1.093285 7 H 3.913920 4.167274 4.761343 4.167214 1.093292 8 H 3.168748 2.981903 4.167518 3.472686 1.093319 9 C 2.966239 3.913869 3.167955 3.169063 2.966314 10 H 3.168788 4.167179 2.981306 3.473819 3.914028 11 H 3.913945 4.761377 4.166991 4.167509 3.167805 12 H 3.167992 4.167007 3.471238 2.981645 3.169143 13 C 2.965894 3.167271 3.168334 3.913829 2.965753 14 H 3.913747 4.166450 4.166854 4.761608 3.168418 15 H 3.167460 3.470255 2.980644 4.166730 3.913625 16 H 3.168331 2.980440 3.473208 4.166863 3.167011 17 P 1.816311 2.418113 2.418166 2.418437 1.816462 6 7 8 9 10 6 H 0.000000 7 H 1.780420 0.000000 8 H 1.780238 1.780265 0.000000 9 C 3.168932 3.167984 3.914039 0.000000 10 H 4.167874 4.166507 4.761579 1.093294 0.000000 11 H 3.472130 2.980221 4.166571 1.093291 1.780349 12 H 2.982665 3.472954 4.167915 1.093289 1.780181 13 C 3.913648 3.167783 3.167433 2.966340 3.168089 14 H 4.167330 2.981219 3.472084 3.168086 3.471252 15 H 4.761449 4.166851 4.166078 3.169211 2.981810 16 H 4.165842 3.470931 2.979336 3.913941 4.167134 17 P 2.418447 2.418157 2.418391 1.816361 2.418271 11 12 13 14 15 11 H 0.000000 12 H 1.780224 0.000000 13 C 3.169019 3.914051 0.000000 14 H 2.981596 4.167185 1.093303 0.000000 15 H 3.474290 4.167588 1.093285 1.780320 0.000000 16 H 4.167308 4.761449 1.093297 1.780246 1.780249 17 P 2.418299 2.418295 1.816428 2.418445 2.418369 16 17 16 H 0.000000 17 P 2.418190 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 0.407589 -1.575160 0.807455 2 1 0 -0.509230 -2.127372 1.030601 3 1 0 1.036128 -2.179986 0.148325 4 1 0 0.946432 -1.387730 1.740104 5 6 0 -1.043087 0.995135 1.104995 6 1 0 -0.511477 1.195768 2.039023 7 1 0 -1.292520 1.945541 0.625619 8 1 0 -1.967446 0.456366 1.330018 9 6 0 1.530936 0.906431 -0.366586 10 1 0 2.164206 0.314224 -1.032584 11 1 0 1.293996 1.856890 -0.852148 12 1 0 2.076777 1.105973 0.559439 13 6 0 -0.895674 -0.326375 -1.545961 14 1 0 -1.144048 0.617212 -2.039182 15 1 0 -0.274997 -0.926404 -2.216780 16 1 0 -1.819509 -0.870952 -1.333210 17 15 0 0.000207 0.000019 0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094173 3.3091923 3.3084169 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6799213734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.826974799 A.U. after 10 cycles Convg = 0.2064D-08 -V/T = 2.0060 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 0.10546160D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.43D+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 3.30D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.80D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 4.94D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.10D-05. 9 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.97D-12 4.06D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 5.88D-09. Inverted reduced A of dimension 267 with in-core refinement. Isotropic polarizability for W= 0.000000 60.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000014788 -0.000081611 0.000029017 2 1 0.000044734 0.000081360 0.000017158 3 1 0.000002323 -0.000010974 -0.000015734 4 1 -0.000031612 0.000036192 -0.000021742 5 6 -0.000019182 0.000030643 0.000055012 6 1 0.000008085 -0.000010555 -0.000000548 7 1 0.000012217 0.000004144 -0.000009799 8 1 -0.000005013 -0.000017642 0.000029038 9 6 -0.000058325 0.000070964 -0.000030757 10 1 -0.000023470 -0.000015712 0.000024000 11 1 0.000046827 0.000010586 0.000036254 12 1 0.000053115 -0.000069623 0.000005032 13 6 0.000073088 0.000044975 0.000059252 14 1 -0.000071104 -0.000000398 -0.000046371 15 1 -0.000000223 0.000016646 0.000029631 16 1 -0.000042912 -0.000062598 -0.000006695 17 15 0.000026241 -0.000026397 -0.000152750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152750 RMS 0.000043740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112735 RMS 0.000033350 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 Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 2.24D-05 DEPred=-4.21D-07 R=-5.31D+01 Trust test=-5.31D+01 RLast= 6.11D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 Eigenvalues --- 0.00106 0.00160 0.00170 0.00175 0.02944 Eigenvalues --- 0.02967 0.02987 0.03888 0.03890 0.03893 Eigenvalues --- 0.03949 0.03955 0.04404 0.04407 0.04412 Eigenvalues --- 0.07187 0.07210 0.11476 0.11483 0.11495 Eigenvalues --- 0.11631 0.11675 0.11696 0.11743 0.14084 Eigenvalues --- 0.14096 0.14108 0.15749 0.15754 0.22273 Eigenvalues --- 0.22292 0.22358 0.23058 0.34502 0.34508 Eigenvalues --- 0.34513 0.34518 0.34520 0.34594 0.34597 Eigenvalues --- 0.34599 0.34982 0.34984 0.34988 0.35014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.98770727D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.18210 0.17702 0.13728 0.14983 0.35378 Iteration 1 RMS(Cart)= 0.00029357 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06603 -0.00001 0.00000 0.00000 0.00000 2.06602 R2 2.06606 -0.00002 -0.00001 0.00000 -0.00001 2.06605 R3 2.06605 -0.00001 0.00001 -0.00001 0.00000 2.06605 R4 3.43233 0.00003 0.00015 -0.00014 0.00001 3.43234 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R7 2.06607 -0.00002 0.00000 -0.00001 -0.00001 2.06606 R8 3.43262 -0.00007 0.00000 -0.00007 -0.00007 3.43255 R9 2.06603 0.00003 0.00002 -0.00001 0.00002 2.06604 R10 2.06602 -0.00001 0.00003 -0.00003 0.00000 2.06602 R11 2.06602 0.00002 0.00000 0.00001 0.00001 2.06603 R12 3.43242 0.00004 0.00001 -0.00001 0.00000 3.43243 R13 2.06604 0.00000 -0.00001 0.00001 0.00000 2.06605 R14 2.06601 0.00003 -0.00001 0.00003 0.00002 2.06603 R15 2.06603 0.00001 -0.00001 0.00002 0.00001 2.06604 R16 3.43255 0.00004 -0.00002 0.00002 0.00000 3.43255 A1 1.90258 -0.00003 -0.00004 0.00001 -0.00003 1.90255 A2 1.90263 -0.00009 -0.00009 -0.00005 -0.00014 1.90249 A3 1.91843 0.00011 0.00019 0.00000 0.00018 1.91861 A4 1.90264 -0.00001 -0.00002 0.00000 -0.00002 1.90262 A5 1.91848 -0.00004 -0.00003 -0.00001 -0.00004 1.91844 A6 1.91884 0.00004 -0.00001 0.00005 0.00004 1.91888 A7 1.90287 -0.00002 -0.00004 0.00001 -0.00003 1.90285 A8 1.90255 0.00002 0.00001 0.00000 0.00001 1.90256 A9 1.91869 0.00001 -0.00011 0.00008 -0.00003 1.91866 A10 1.90258 0.00000 -0.00004 0.00003 -0.00001 1.90257 A11 1.91831 0.00002 0.00008 0.00001 0.00009 1.91840 A12 1.91859 -0.00003 0.00010 -0.00013 -0.00003 1.91856 A13 1.90275 -0.00003 -0.00013 0.00006 -0.00007 1.90268 A14 1.90249 -0.00001 0.00007 -0.00005 0.00001 1.90250 A15 1.91857 -0.00003 0.00024 -0.00029 -0.00006 1.91852 A16 1.90256 -0.00008 -0.00001 -0.00014 -0.00014 1.90242 A17 1.91862 0.00006 0.00007 0.00003 0.00010 1.91872 A18 1.91861 0.00008 -0.00024 0.00039 0.00015 1.91876 A19 1.90270 -0.00001 0.00001 0.00000 0.00001 1.90271 A20 1.90257 -0.00009 0.00003 -0.00019 -0.00017 1.90240 A21 1.91871 0.00007 0.00010 0.00002 0.00011 1.91883 A22 1.90260 -0.00002 -0.00001 -0.00001 -0.00002 1.90257 A23 1.91863 -0.00004 -0.00020 0.00012 -0.00008 1.91856 A24 1.91839 0.00009 0.00008 0.00006 0.00014 1.91853 A25 1.91086 0.00001 -0.00003 0.00004 0.00001 1.91087 A26 1.91080 -0.00001 -0.00008 -0.00006 -0.00015 1.91065 A27 1.91042 -0.00001 -0.00007 0.00002 -0.00005 1.91037 A28 1.91075 0.00001 -0.00012 0.00021 0.00009 1.91084 A29 1.91017 0.00003 0.00025 -0.00006 0.00019 1.91035 A30 1.91081 -0.00002 0.00004 -0.00014 -0.00010 1.91071 D1 1.04778 0.00000 -0.00022 -0.00007 -0.00029 1.04749 D2 -3.14062 0.00001 -0.00043 0.00017 -0.00027 -3.14089 D3 -1.04604 -0.00003 -0.00047 -0.00003 -0.00050 -1.04655 D4 -3.14121 0.00001 -0.00017 -0.00007 -0.00024 -3.14145 D5 -1.04643 0.00002 -0.00038 0.00017 -0.00021 -1.04664 D6 1.04814 -0.00002 -0.00042 -0.00003 -0.00045 1.04770 D7 -1.04670 0.00001 -0.00022 -0.00004 -0.00026 -1.04696 D8 1.04808 0.00001 -0.00043 0.00020 -0.00024 1.04785 D9 -3.14052 -0.00003 -0.00047 0.00000 -0.00047 -3.14099 D10 1.04687 -0.00001 -0.00060 0.00034 -0.00026 1.04661 D11 -1.04794 0.00000 -0.00041 0.00026 -0.00014 -1.04808 D12 3.14085 0.00000 -0.00054 0.00034 -0.00020 3.14066 D13 3.14148 -0.00001 -0.00066 0.00040 -0.00026 3.14122 D14 1.04667 0.00000 -0.00047 0.00033 -0.00014 1.04653 D15 -1.04772 0.00000 -0.00060 0.00041 -0.00019 -1.04792 D16 -1.04752 -0.00001 -0.00060 0.00036 -0.00024 -1.04776 D17 3.14086 0.00000 -0.00041 0.00029 -0.00012 3.14074 D18 1.04646 0.00000 -0.00054 0.00037 -0.00017 1.04629 D19 1.04798 0.00000 -0.00133 0.00095 -0.00038 1.04760 D20 -3.14036 0.00000 -0.00148 0.00108 -0.00040 -3.14076 D21 -1.04636 0.00003 -0.00122 0.00105 -0.00018 -1.04653 D22 -3.14063 -0.00002 -0.00130 0.00086 -0.00044 -3.14106 D23 -1.04579 -0.00001 -0.00146 0.00100 -0.00046 -1.04624 D24 1.04822 0.00002 -0.00119 0.00096 -0.00023 1.04799 D25 -1.04627 -0.00003 -0.00141 0.00095 -0.00046 -1.04672 D26 1.04858 -0.00003 -0.00157 0.00109 -0.00048 1.04810 D27 -3.14061 0.00001 -0.00130 0.00105 -0.00025 -3.14086 D28 -3.14063 0.00000 -0.00027 -0.00006 -0.00033 -3.14096 D29 1.04831 -0.00001 -0.00035 -0.00008 -0.00044 1.04787 D30 -1.04605 -0.00003 -0.00039 -0.00021 -0.00060 -1.04665 D31 -1.04602 0.00002 -0.00033 0.00003 -0.00030 -1.04632 D32 -3.14027 0.00000 -0.00041 0.00001 -0.00040 -3.14067 D33 1.04856 -0.00002 -0.00044 -0.00012 -0.00057 1.04799 D34 1.04826 0.00002 -0.00042 0.00013 -0.00029 1.04797 D35 -1.04599 0.00000 -0.00050 0.00011 -0.00039 -1.04638 D36 -3.14035 -0.00001 -0.00053 -0.00002 -0.00055 -3.14090 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-2.019002D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8165 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0097 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0128 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 109.9179 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.013 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.921 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9414 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0265 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0082 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9331 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.01 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9111 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9271 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0195 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0045 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9262 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0087 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 109.9286 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 109.9283 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 109.0167 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0091 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 109.9342 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 109.0107 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9295 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9157 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4839 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4808 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4589 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4781 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4445 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4811 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0336 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9444 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.934 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9782 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9561 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0543 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9713 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0508 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9388 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9812 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0425 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9576 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9935 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9698 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0301 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0184 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9579 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.958 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.045 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9294 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9518 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9448 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9191 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0584 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9466 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.079 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9435 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9446 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0637 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9345 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9323 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.924 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0779 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.061 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9307 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219963 1.775544 0.314010 2 1 0 -0.908197 2.201154 -0.421165 3 1 0 -0.629863 1.928611 1.315949 4 1 0 0.742215 2.289471 0.240468 5 6 0 0.682116 -0.240376 -1.666325 6 1 0 1.648957 0.263135 -1.749783 7 1 0 0.817770 -1.307304 -1.862667 8 1 0 -0.001181 0.174895 -2.411980 9 6 0 1.143884 -0.694763 1.228380 10 1 0 0.739848 -0.554963 2.234612 11 1 0 1.282637 -1.763679 1.045484 12 1 0 2.113004 -0.193220 1.161006 13 6 0 -1.605241 -0.840044 0.123670 14 1 0 -1.481328 -1.910125 -0.063104 15 1 0 -2.023600 -0.699094 1.123861 16 1 0 -2.299031 -0.427811 -0.613905 17 15 0 0.000418 0.000193 0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093311 1.780257 0.000000 4 H 1.093305 1.780286 1.780303 0.000000 5 C 2.966380 3.168689 3.914045 3.168532 0.000000 6 H 3.168515 3.472777 4.167199 2.981496 1.093285 7 H 3.913920 4.167274 4.761343 4.167214 1.093292 8 H 3.168748 2.981903 4.167518 3.472686 1.093319 9 C 2.966239 3.913869 3.167955 3.169063 2.966314 10 H 3.168788 4.167179 2.981306 3.473819 3.914028 11 H 3.913945 4.761377 4.166991 4.167509 3.167805 12 H 3.167992 4.167007 3.471238 2.981645 3.169143 13 C 2.965894 3.167271 3.168334 3.913829 2.965753 14 H 3.913747 4.166450 4.166854 4.761608 3.168418 15 H 3.167460 3.470255 2.980644 4.166730 3.913625 16 H 3.168331 2.980440 3.473208 4.166863 3.167011 17 P 1.816311 2.418113 2.418166 2.418437 1.816462 6 7 8 9 10 6 H 0.000000 7 H 1.780420 0.000000 8 H 1.780238 1.780265 0.000000 9 C 3.168932 3.167984 3.914039 0.000000 10 H 4.167874 4.166507 4.761579 1.093294 0.000000 11 H 3.472130 2.980221 4.166571 1.093291 1.780349 12 H 2.982665 3.472954 4.167915 1.093289 1.780181 13 C 3.913648 3.167783 3.167433 2.966340 3.168089 14 H 4.167330 2.981219 3.472084 3.168086 3.471252 15 H 4.761449 4.166851 4.166078 3.169211 2.981810 16 H 4.165842 3.470931 2.979336 3.913941 4.167134 17 P 2.418447 2.418157 2.418391 1.816361 2.418271 11 12 13 14 15 11 H 0.000000 12 H 1.780224 0.000000 13 C 3.169019 3.914051 0.000000 14 H 2.981596 4.167185 1.093303 0.000000 15 H 3.474290 4.167588 1.093285 1.780320 0.000000 16 H 4.167308 4.761449 1.093297 1.780246 1.780249 17 P 2.418299 2.418295 1.816428 2.418445 2.418369 16 17 16 H 0.000000 17 P 2.418190 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 0.407589 -1.575160 0.807455 2 1 0 -0.509230 -2.127372 1.030601 3 1 0 1.036128 -2.179986 0.148325 4 1 0 0.946432 -1.387730 1.740104 5 6 0 -1.043087 0.995135 1.104995 6 1 0 -0.511477 1.195768 2.039023 7 1 0 -1.292520 1.945541 0.625619 8 1 0 -1.967446 0.456366 1.330018 9 6 0 1.530936 0.906431 -0.366586 10 1 0 2.164206 0.314224 -1.032584 11 1 0 1.293996 1.856890 -0.852148 12 1 0 2.076777 1.105973 0.559439 13 6 0 -0.895674 -0.326375 -1.545961 14 1 0 -1.144048 0.617212 -2.039182 15 1 0 -0.274997 -0.926404 -2.216780 16 1 0 -1.819509 -0.870952 -1.333210 17 15 0 0.000207 0.000019 0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094173 3.3091923 3.3084169 ********************************************************************** 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 -10.37612 -10.37612 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89087 -0.89086 -0.89083 -0.73299 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60228 -0.60225 -0.57878 Alpha occ. eigenvalues -- -0.57877 -0.57875 -0.53930 -0.53929 -0.53925 Alpha virt. eigenvalues -- -0.11009 -0.11000 -0.10999 -0.10153 -0.05099 Alpha virt. eigenvalues -- -0.04128 -0.04126 -0.03826 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00636 0.00638 0.00639 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19720 0.19723 0.19726 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29677 0.43574 0.43580 0.43582 Alpha virt. eigenvalues -- 0.46733 0.46737 0.46743 0.47404 0.56964 Alpha virt. eigenvalues -- 0.56967 0.57682 0.57684 0.57702 0.68543 Alpha virt. eigenvalues -- 0.68548 0.68550 0.69733 0.69738 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71617 0.71621 0.71624 0.74109 Alpha virt. eigenvalues -- 0.74111 0.81613 0.81615 0.81619 1.09558 Alpha virt. eigenvalues -- 1.09562 1.09587 1.22824 1.22825 1.22827 Alpha virt. eigenvalues -- 1.23843 1.30723 1.30726 1.50560 1.50578 Alpha virt. eigenvalues -- 1.50600 1.75111 1.85229 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85328 1.87430 1.87431 1.88003 1.88004 Alpha virt. eigenvalues -- 1.88007 1.93269 1.93271 1.93272 1.96536 Alpha virt. eigenvalues -- 1.96539 1.96541 2.14680 2.14681 2.14688 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19115 2.19409 2.19414 Alpha virt. eigenvalues -- 2.41961 2.47501 2.47505 2.47507 2.61134 Alpha virt. eigenvalues -- 2.61137 2.65362 2.65365 2.65371 2.67382 Alpha virt. eigenvalues -- 2.67388 2.67391 2.95827 3.00653 3.00653 Alpha virt. eigenvalues -- 3.00658 3.22456 3.22458 3.22460 3.24332 Alpha virt. eigenvalues -- 3.24334 3.25154 3.25156 3.25159 3.34971 Alpha virt. eigenvalues -- 4.26251 4.27340 4.27341 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135785 0.377504 0.377516 0.377523 -0.032248 -0.001793 2 H 0.377504 0.484050 -0.016360 -0.016355 -0.001796 -0.000137 3 H 0.377516 -0.016360 0.484051 -0.016357 0.001668 0.000006 4 H 0.377523 -0.016355 -0.016357 0.484021 -0.001794 0.000785 5 C -0.032248 -0.001796 0.001668 -0.001794 5.135693 0.377524 6 H -0.001793 -0.000137 0.000006 0.000785 0.377524 0.484064 7 H 0.001668 0.000006 -0.000029 0.000006 0.377518 -0.016348 8 H -0.001793 0.000783 0.000006 -0.000137 0.377505 -0.016366 9 C -0.032269 0.001668 -0.001797 -0.001790 -0.032259 -0.001789 10 H -0.001792 0.000006 0.000785 -0.000137 0.001667 0.000005 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001798 -0.000137 12 H -0.001795 0.000006 -0.000138 0.000784 -0.001791 0.000782 13 C -0.032283 -0.001799 -0.001795 0.001668 -0.032289 0.001669 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001792 0.000006 15 H -0.001797 -0.000138 0.000787 0.000006 0.001669 -0.000029 16 H -0.001795 0.000786 -0.000137 0.000006 -0.001802 0.000006 17 P 0.345280 -0.021422 -0.021439 -0.021439 0.345284 -0.021448 7 8 9 10 11 12 1 C 0.001668 -0.001793 -0.032269 -0.001792 0.001668 -0.001795 2 H 0.000006 0.000783 0.001668 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000138 4 H 0.000006 -0.000137 -0.001790 -0.000137 0.000006 0.000784 5 C 0.377518 0.377505 -0.032259 0.001667 -0.001798 -0.001791 6 H -0.016348 -0.016366 -0.001789 0.000005 -0.000137 0.000782 7 H 0.484088 -0.016368 -0.001798 0.000006 0.000787 -0.000137 8 H -0.016368 0.484089 0.001668 -0.000029 0.000006 0.000006 9 C -0.001798 0.001668 5.135820 0.377516 0.377521 0.377512 10 H 0.000006 -0.000029 0.377516 0.484042 -0.016351 -0.016367 11 H 0.000787 0.000006 0.377521 -0.016351 0.484020 -0.016359 12 H -0.000137 0.000006 0.377512 -0.016367 -0.016359 0.484042 13 C -0.001793 -0.001800 -0.032260 -0.001796 -0.001792 0.001668 14 H 0.000785 -0.000137 -0.001795 -0.000138 0.000784 0.000006 15 H 0.000006 0.000006 -0.001790 0.000784 -0.000137 0.000005 16 H -0.000138 0.000788 0.001668 0.000006 0.000006 -0.000029 17 P -0.021444 -0.021417 0.345264 -0.021434 -0.021424 -0.021426 13 14 15 16 17 1 C -0.032283 0.001668 -0.001797 -0.001795 0.345280 2 H -0.001799 0.000006 -0.000138 0.000786 -0.021422 3 H -0.001795 0.000006 0.000787 -0.000137 -0.021439 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021439 5 C -0.032289 -0.001792 0.001669 -0.001802 0.345284 6 H 0.001669 0.000006 -0.000029 0.000006 -0.021448 7 H -0.001793 0.000785 0.000006 -0.000138 -0.021444 8 H -0.001800 -0.000137 0.000006 0.000788 -0.021417 9 C -0.032260 -0.001795 -0.001790 0.001668 0.345264 10 H -0.001796 -0.000138 0.000784 0.000006 -0.021434 11 H -0.001792 0.000784 -0.000137 0.000006 -0.021424 12 H 0.001668 0.000006 0.000005 -0.000029 -0.021426 13 C 5.135819 0.377519 0.377523 0.377503 0.345301 14 H 0.377519 0.484048 -0.016354 -0.016363 -0.021428 15 H 0.377523 -0.016354 0.484071 -0.016362 -0.021448 16 H 0.377503 -0.016363 -0.016362 0.484076 -0.021420 17 P 0.345301 -0.021428 -0.021448 -0.021420 13.150455 Mulliken atomic charges: 1 1 C -0.511047 2 H 0.193223 3 H 0.193222 4 H 0.193235 5 C -0.510960 6 H 0.193201 7 H 0.193188 8 H 0.193193 9 C -0.511092 10 H 0.193228 11 H 0.193227 12 H 0.193231 13 C -0.511062 14 H 0.193209 15 H 0.193198 16 H 0.193202 17 P 0.725606 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068633 5 C 0.068620 9 C 0.068595 13 C 0.068546 17 P 0.725606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269739 2 H 0.068896 3 H 0.068817 4 H 0.068923 5 C -0.269550 6 H 0.068801 7 H 0.068793 8 H 0.068798 9 C -0.269623 10 H 0.068816 11 H 0.068911 12 H 0.068874 13 C -0.269569 14 H 0.068862 15 H 0.068792 16 H 0.068828 17 P 1.252371 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063103 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063158 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063022 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063088 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252371 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 603.1094 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0001 Z= 0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2623 YY= -31.2636 ZZ= -31.2675 XY= -0.0001 XZ= 0.0001 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0021 YY= 0.0009 ZZ= -0.0030 XY= -0.0001 XZ= 0.0001 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7758 YYY= -0.9506 ZZZ= -0.7968 XYY= 0.4942 XXY= 1.1544 XXZ= -0.3281 XZZ= -1.2629 YZZ= -0.2043 YYZ= 1.1281 XYZ= -1.1303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.7543 YYYY= -239.5748 ZZZZ= -239.8957 XXXY= 5.5071 XXXZ= -3.4321 YYYX= -3.5393 YYYZ= -5.5934 ZZZX= 4.9948 ZZZY= 4.0919 XXYY= -77.6904 XXZZ= -77.2607 YYZZ= -78.4180 XXYZ= 1.4916 YYXZ= -1.5608 ZZXY= -1.9668 N-N= 2.626799213734D+02 E-N=-1.693576936633D+03 KE= 4.978542239439D+02 Exact polarizability: 60.519 -0.003 60.516 -0.001 0.001 60.509 Approx polarizability: 83.296 -0.002 83.290 -0.001 0.000 83.282 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -41.8034 -13.3706 -0.0029 -0.0017 0.0011 14.3650 Low frequencies --- 149.2513 184.3966 190.7164 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 -- 149.2194 184.3048 190.7109 Red. masses -- 1.0082 1.0257 1.0260 Frc consts -- 0.0132 0.0205 0.0220 IR Inten -- 0.0001 0.0001 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 2 1 0.01 -0.11 -0.22 -0.03 0.03 0.04 0.01 0.04 0.10 3 1 0.20 0.10 0.09 -0.07 -0.04 -0.03 -0.10 -0.05 -0.08 4 1 -0.22 0.00 0.12 0.03 -0.02 -0.03 0.13 -0.02 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 6 1 0.13 0.29 -0.14 0.17 0.37 -0.18 0.02 0.02 -0.01 7 1 -0.28 -0.14 -0.14 -0.36 -0.18 -0.18 -0.06 -0.04 0.01 8 1 0.15 -0.15 0.28 0.20 -0.18 0.35 0.03 -0.06 0.06 9 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 10 1 -0.11 0.11 -0.21 0.11 -0.11 0.19 0.17 -0.14 0.31 11 1 -0.01 0.12 0.24 0.04 -0.11 -0.18 0.01 -0.16 -0.34 12 1 0.13 -0.23 -0.02 -0.10 0.16 0.04 -0.20 0.35 0.05 13 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 14 1 0.25 -0.01 -0.14 -0.24 0.04 0.15 0.35 0.01 -0.19 15 1 -0.10 -0.24 0.11 0.11 0.27 -0.13 -0.15 -0.32 0.15 16 1 -0.14 0.25 0.02 0.14 -0.23 -0.04 -0.20 0.36 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 194.6926 220.3520 220.6538 Red. masses -- 1.0258 2.3300 2.3316 Frc consts -- 0.0229 0.0667 0.0669 IR Inten -- 0.0001 0.0003 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 -0.01 -0.10 0.09 0.08 0.12 2 1 -0.02 0.22 0.46 0.23 -0.15 -0.08 0.14 0.03 0.20 3 1 -0.41 -0.21 -0.19 0.17 0.13 -0.20 0.16 0.06 0.21 4 1 0.44 0.00 -0.24 0.20 -0.03 -0.13 0.07 0.26 0.10 5 6 -0.02 -0.01 -0.01 -0.07 0.08 -0.13 -0.13 -0.12 -0.01 6 1 0.00 0.09 -0.05 -0.17 0.18 -0.10 -0.24 -0.12 0.05 7 1 -0.10 -0.05 -0.06 0.00 0.03 -0.27 -0.21 -0.12 0.03 8 1 0.03 -0.06 0.05 -0.10 0.12 -0.18 -0.08 -0.25 -0.13 9 6 0.00 0.01 0.02 0.07 -0.06 0.15 0.06 -0.14 -0.09 10 1 -0.10 0.12 -0.18 0.12 -0.09 0.21 -0.07 -0.27 -0.10 11 1 -0.01 0.12 0.25 0.22 -0.02 0.16 0.16 -0.14 -0.14 12 1 0.11 -0.22 0.00 -0.04 -0.16 0.23 0.16 -0.16 -0.14 13 6 0.02 0.00 -0.01 -0.15 -0.01 0.09 -0.02 0.17 -0.02 14 1 0.08 -0.01 -0.05 -0.20 -0.02 0.10 0.05 0.27 0.12 15 1 0.01 -0.06 0.03 -0.28 -0.06 0.01 -0.08 0.22 -0.12 16 1 -0.01 0.05 -0.02 -0.14 0.03 0.26 -0.07 0.23 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 267.9469 269.0923 269.8867 Red. masses -- 2.4705 2.4738 2.4744 Frc consts -- 0.1045 0.1055 0.1062 IR Inten -- 1.7541 1.7731 1.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.07 0.15 0.03 0.00 -0.02 0.08 0.13 2 1 -0.01 0.10 -0.07 0.30 -0.18 0.12 -0.03 0.13 0.22 3 1 -0.03 0.14 -0.09 0.23 0.17 -0.04 0.03 -0.09 0.33 4 1 -0.02 0.10 -0.07 0.21 0.19 -0.06 -0.09 0.32 0.12 5 6 -0.03 -0.07 0.13 0.08 0.11 0.07 0.12 -0.08 0.00 6 1 0.05 -0.21 0.12 0.26 0.06 -0.02 0.25 -0.18 -0.05 7 1 -0.17 0.00 0.34 0.19 0.13 0.06 0.11 -0.03 0.11 8 1 0.05 -0.21 0.13 0.01 0.29 0.24 0.13 -0.05 0.08 9 6 0.11 -0.09 0.03 -0.09 -0.10 0.05 0.01 0.06 0.13 10 1 0.03 -0.25 0.10 -0.10 -0.12 0.07 0.20 0.21 0.18 11 1 0.38 -0.04 0.01 -0.01 -0.07 0.05 0.02 0.12 0.23 12 1 0.08 -0.23 0.09 -0.12 -0.14 0.07 -0.20 -0.01 0.28 13 6 0.00 -0.15 -0.02 0.07 0.02 -0.13 -0.13 0.01 -0.06 14 1 -0.11 -0.29 -0.22 0.17 0.05 -0.12 -0.15 0.04 0.01 15 1 0.10 -0.21 0.12 0.23 0.08 -0.04 -0.25 0.00 -0.17 16 1 0.08 -0.24 0.08 0.04 -0.01 -0.37 -0.13 0.06 0.05 17 15 -0.04 0.12 -0.05 -0.12 -0.04 0.00 0.01 -0.05 -0.12 10 11 12 A A A Frequencies -- 614.0715 752.5348 753.0056 Red. masses -- 3.9151 3.5767 3.5725 Frc consts -- 0.8698 1.1934 1.1935 IR Inten -- 0.0000 4.1824 4.1719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.22 -0.11 -0.06 0.03 -0.04 -0.06 0.24 -0.09 2 1 -0.05 0.22 -0.11 0.09 -0.14 0.11 -0.05 0.20 -0.16 3 1 -0.06 0.22 -0.11 0.05 0.12 -0.01 -0.10 0.35 -0.22 4 1 -0.06 0.21 -0.11 0.00 0.27 -0.12 -0.01 0.11 -0.10 5 6 0.15 -0.14 -0.16 -0.03 -0.04 -0.02 0.05 -0.07 -0.01 6 1 0.14 -0.14 -0.15 0.18 -0.07 -0.14 -0.06 0.11 0.02 7 1 0.14 -0.14 -0.15 0.12 0.00 -0.02 0.18 -0.16 -0.26 8 1 0.15 -0.13 -0.15 -0.10 0.17 0.18 -0.03 0.05 -0.06 9 6 -0.22 -0.13 0.05 0.25 0.14 -0.08 0.11 0.04 0.02 10 1 -0.21 -0.12 0.05 0.33 0.19 -0.05 0.03 0.07 -0.09 11 1 -0.21 -0.13 0.05 0.29 0.18 -0.03 -0.10 -0.04 -0.04 12 1 -0.21 -0.12 0.05 0.16 0.10 -0.02 0.29 0.21 -0.12 13 6 0.13 0.05 0.22 0.09 0.02 0.21 -0.13 -0.07 -0.18 14 1 0.12 0.04 0.21 0.22 0.09 0.28 0.00 0.02 -0.07 15 1 0.12 0.05 0.21 0.19 0.10 0.23 -0.09 0.01 -0.22 16 1 0.12 0.05 0.21 0.03 0.03 -0.01 -0.20 -0.03 -0.37 17 15 0.00 0.00 0.00 -0.14 -0.09 -0.04 0.01 -0.08 0.16 13 14 15 A A A Frequencies -- 754.9689 816.7497 820.6420 Red. masses -- 3.5838 1.1704 1.1709 Frc consts -- 1.2035 0.4600 0.4646 IR Inten -- 4.2324 0.0009 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.11 -0.06 -0.03 -0.03 -0.04 0.01 0.05 2 1 -0.10 0.29 -0.08 0.16 -0.27 0.23 0.11 -0.26 0.00 3 1 -0.01 -0.04 0.06 0.13 0.08 0.06 -0.02 0.32 -0.23 4 1 -0.12 0.27 -0.08 0.03 0.35 -0.15 0.14 -0.13 -0.03 5 6 -0.18 0.16 0.20 0.00 0.00 0.00 0.03 0.06 -0.03 6 1 -0.20 0.21 0.20 0.01 -0.01 -0.01 -0.08 -0.14 0.08 7 1 -0.15 0.15 0.15 -0.01 0.01 0.01 -0.30 0.11 0.25 8 1 -0.21 0.21 0.21 0.01 -0.01 0.01 0.21 -0.32 -0.18 9 6 -0.04 -0.08 0.00 0.03 -0.03 0.06 0.03 -0.05 -0.03 10 1 0.14 0.15 -0.03 -0.07 0.07 -0.14 0.30 0.28 -0.05 11 1 -0.24 -0.08 0.10 -0.36 -0.17 -0.03 -0.25 -0.03 0.14 12 1 -0.17 0.00 0.05 0.25 0.26 -0.14 -0.19 0.05 0.08 13 6 0.07 -0.02 0.04 0.03 0.06 -0.03 -0.01 -0.02 0.01 14 1 0.07 0.08 0.25 -0.25 -0.14 -0.25 0.09 0.05 0.09 15 1 -0.14 0.01 -0.17 -0.07 -0.14 0.06 0.04 0.06 -0.02 16 1 0.02 0.10 0.15 0.16 -0.04 0.35 -0.06 0.01 -0.14 17 15 0.10 -0.12 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.6206 970.4676 971.1173 Red. masses -- 1.1709 1.3010 1.3004 Frc consts -- 0.4657 0.7219 0.7226 IR Inten -- 0.0010 0.0171 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.02 0.03 0.07 0.08 0.02 0.01 2 1 -0.01 0.05 0.09 0.03 -0.12 -0.09 -0.14 0.30 -0.18 3 1 0.08 -0.17 0.17 -0.09 0.27 -0.22 -0.09 -0.16 0.02 4 1 -0.08 0.24 -0.04 0.12 -0.27 0.05 -0.06 -0.22 0.13 5 6 0.05 0.00 0.05 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 6 1 -0.33 0.25 0.20 0.01 0.15 -0.02 0.26 -0.18 -0.20 7 1 0.01 -0.16 -0.24 0.24 -0.13 -0.23 0.03 0.11 0.15 8 1 0.02 -0.08 -0.25 -0.17 0.23 0.11 -0.06 0.11 0.23 9 6 0.00 -0.02 -0.04 0.00 -0.02 -0.08 0.04 -0.06 0.02 10 1 0.19 0.12 0.02 0.27 0.14 0.04 0.14 0.19 -0.11 11 1 -0.01 0.04 0.08 0.05 0.09 0.11 -0.34 -0.13 0.07 12 1 -0.19 -0.06 0.09 -0.31 -0.13 0.13 0.04 0.17 -0.03 13 6 -0.06 0.04 0.02 0.04 0.06 -0.04 -0.06 0.05 0.02 14 1 0.02 -0.10 -0.27 -0.22 -0.09 -0.20 -0.02 -0.08 -0.25 15 1 0.30 0.03 0.36 -0.09 -0.12 0.01 0.22 0.02 0.30 16 1 0.01 -0.15 -0.22 0.16 -0.01 0.32 0.01 -0.13 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.4692 1012.6322 1012.9504 Red. masses -- 1.5944 1.5934 1.5946 Frc consts -- 0.9629 0.9627 0.9640 IR Inten -- 77.7399 77.6954 77.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.08 0.08 0.02 -0.03 0.06 0.00 0.04 2 1 0.00 -0.07 -0.17 -0.15 0.35 -0.14 -0.07 0.13 -0.14 3 1 -0.13 0.27 -0.25 -0.07 -0.24 0.08 -0.10 -0.08 -0.03 4 1 0.13 -0.31 0.06 -0.13 -0.08 0.11 -0.01 -0.27 0.13 5 6 0.02 0.04 0.03 0.06 0.07 -0.03 0.06 -0.03 0.07 6 1 -0.16 0.06 0.13 -0.12 -0.11 0.11 -0.24 0.27 0.17 7 1 -0.12 0.00 0.02 -0.26 0.07 0.14 0.10 -0.20 -0.29 8 1 0.05 -0.08 -0.11 0.21 -0.29 -0.21 -0.04 0.03 -0.20 9 6 -0.02 0.07 0.07 0.02 0.02 -0.03 0.05 -0.05 0.06 10 1 -0.35 -0.25 0.03 0.09 0.03 0.03 -0.01 0.14 -0.16 11 1 0.16 -0.02 -0.19 0.12 0.07 0.01 -0.36 -0.18 0.00 12 1 0.30 0.01 -0.11 -0.04 -0.04 0.02 0.21 0.27 -0.10 13 6 -0.04 0.07 0.03 0.07 0.05 -0.05 0.04 -0.05 0.02 14 1 -0.03 -0.08 -0.24 -0.26 -0.07 -0.12 0.08 0.09 0.26 15 1 0.19 -0.01 0.30 -0.19 -0.17 -0.08 -0.10 0.03 -0.18 16 1 0.07 -0.13 -0.03 0.18 0.04 0.41 -0.05 0.11 0.05 17 15 0.01 -0.07 -0.06 -0.07 -0.05 0.04 -0.06 0.04 -0.06 22 23 24 A A A Frequencies -- 1358.7840 1359.4047 1360.4871 Red. masses -- 1.2074 1.2073 1.2062 Frc consts -- 1.3134 1.3145 1.3154 IR Inten -- 21.0305 21.0510 21.0881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 -0.07 0.04 0.02 -0.07 0.03 2 1 0.03 -0.03 0.03 -0.22 0.25 -0.15 -0.19 0.23 -0.11 3 1 0.02 -0.03 0.04 0.00 0.26 -0.26 0.00 0.22 -0.24 4 1 0.01 -0.05 0.00 0.00 0.37 -0.05 -0.03 0.32 -0.03 5 6 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.06 -0.06 6 1 -0.03 0.03 0.01 0.15 -0.07 -0.06 -0.37 0.24 0.13 7 1 0.00 0.02 0.04 0.09 -0.04 -0.14 -0.24 0.10 0.39 8 1 -0.01 0.02 0.04 0.03 -0.13 -0.11 -0.12 0.37 0.25 9 6 -0.07 -0.04 0.01 -0.07 -0.04 0.02 0.02 0.01 -0.01 10 1 0.23 0.26 0.02 0.21 0.27 0.00 -0.05 -0.06 -0.01 11 1 0.34 0.07 0.00 0.34 0.05 -0.01 -0.07 -0.01 0.02 12 1 0.24 0.16 -0.20 0.23 0.16 -0.19 -0.06 -0.02 0.04 13 6 -0.05 -0.02 -0.09 0.02 0.01 0.04 0.00 -0.01 -0.01 14 1 0.20 0.25 0.31 -0.08 -0.12 -0.16 0.01 0.03 0.05 15 1 0.34 -0.01 0.29 -0.15 0.03 -0.14 0.05 0.00 0.03 16 1 0.08 -0.01 0.44 -0.04 0.01 -0.20 0.00 0.02 0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.4067 1452.7914 1453.1386 Red. masses -- 1.1840 1.0492 1.0492 Frc consts -- 1.3448 1.3047 1.3054 IR Inten -- 0.0057 0.0023 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.01 0.00 0.00 0.02 -0.01 -0.03 2 1 -0.17 0.21 -0.11 -0.03 0.04 -0.01 0.06 0.08 0.38 3 1 0.00 0.20 -0.21 0.08 0.03 0.05 -0.01 0.14 -0.18 4 1 -0.01 0.29 -0.03 0.07 -0.03 -0.04 -0.35 -0.09 0.20 5 6 -0.04 0.03 0.04 -0.03 -0.01 -0.01 0.00 -0.03 0.02 6 1 0.23 -0.14 -0.08 -0.08 0.22 -0.02 0.23 0.29 -0.18 7 1 0.15 -0.06 -0.23 0.31 0.15 0.14 -0.07 0.06 0.21 8 1 0.07 -0.22 -0.16 0.12 -0.21 0.08 -0.13 0.04 -0.36 9 6 0.05 0.03 -0.01 0.00 0.01 0.03 -0.01 0.02 0.00 10 1 -0.19 -0.22 -0.01 -0.02 0.25 -0.21 0.13 0.05 0.10 11 1 -0.28 -0.05 0.01 0.06 -0.18 -0.37 -0.11 -0.08 -0.14 12 1 -0.20 -0.13 0.16 -0.07 -0.21 0.11 0.13 -0.24 -0.02 13 6 -0.03 -0.01 -0.05 0.03 0.00 -0.02 -0.01 0.02 0.00 14 1 0.12 0.16 0.20 -0.37 0.03 0.24 0.13 0.06 0.02 15 1 0.22 -0.01 0.19 0.04 -0.24 0.22 -0.13 -0.10 -0.01 16 1 0.05 0.00 0.28 -0.11 0.16 -0.19 0.11 -0.20 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.3882 1460.5255 1460.8137 Red. masses -- 1.0493 1.0436 1.0435 Frc consts -- 1.3059 1.3116 1.3120 IR Inten -- 0.0143 0.0106 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 0.00 -0.01 0.01 0.01 0.02 2 1 0.13 -0.22 -0.13 0.09 -0.04 0.20 0.07 -0.21 -0.26 3 1 -0.34 -0.18 -0.16 -0.14 0.03 -0.19 -0.26 -0.20 -0.05 4 1 -0.17 0.19 0.09 -0.30 0.02 0.17 0.01 0.19 -0.02 5 6 -0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.00 6 1 -0.06 0.12 -0.01 -0.21 -0.05 0.11 0.04 0.32 -0.10 7 1 0.19 0.09 0.07 0.25 0.06 -0.05 0.21 0.15 0.21 8 1 0.08 -0.14 0.07 0.16 -0.17 0.28 0.04 -0.15 -0.11 9 6 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.02 -0.02 10 1 0.20 -0.05 0.26 -0.17 0.15 -0.30 -0.11 -0.16 0.01 11 1 -0.18 -0.03 -0.01 0.18 -0.06 -0.16 0.06 0.15 0.29 12 1 0.22 -0.24 -0.09 -0.21 0.10 0.12 -0.08 0.30 -0.03 13 6 0.00 -0.03 0.01 -0.02 0.00 0.01 0.00 0.03 -0.01 14 1 -0.09 -0.12 -0.13 0.31 -0.01 -0.17 0.05 0.10 0.14 15 1 0.22 0.28 -0.07 -0.07 0.15 -0.17 -0.18 -0.25 0.07 16 1 -0.16 0.30 0.14 0.11 -0.17 0.13 0.12 -0.24 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.2457 1480.6501 1481.4710 Red. masses -- 1.0412 1.0411 1.0411 Frc consts -- 1.3441 1.3448 1.3463 IR Inten -- 25.6401 25.5606 25.6306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.03 2 1 0.09 -0.07 0.14 -0.12 0.21 0.10 0.01 0.14 0.37 3 1 -0.18 0.00 -0.19 0.30 0.16 0.14 0.11 0.19 -0.10 4 1 -0.27 0.07 0.15 0.16 -0.17 -0.07 -0.22 -0.17 0.15 5 6 0.01 0.03 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 6 1 -0.16 -0.36 0.17 -0.21 0.10 0.07 0.01 0.10 -0.03 7 1 -0.07 -0.13 -0.26 0.35 0.12 0.03 0.09 0.05 0.06 8 1 0.05 0.07 0.28 0.19 -0.24 0.25 0.03 -0.08 -0.03 9 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.02 10 1 0.11 -0.06 0.16 0.17 -0.16 0.30 -0.15 -0.19 0.00 11 1 -0.09 0.03 0.08 -0.21 0.05 0.16 0.09 0.19 0.34 12 1 0.13 -0.05 -0.08 0.21 -0.10 -0.12 -0.09 0.38 -0.04 13 6 0.02 0.02 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.00 14 1 -0.18 0.11 0.26 0.17 0.03 -0.04 -0.30 -0.08 0.02 15 1 -0.12 -0.35 0.20 -0.12 -0.02 -0.07 0.19 0.08 0.08 16 1 0.03 -0.10 -0.24 0.10 -0.18 0.01 -0.19 0.32 -0.02 17 15 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3064.0438 3064.1473 3064.2609 Red. masses -- 1.0330 1.0331 1.0330 Frc consts -- 5.7143 5.7147 5.7151 IR Inten -- 4.8594 4.8772 4.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 0.10 0.06 -0.02 0.27 0.16 -0.06 0.30 0.17 -0.07 3 1 -0.07 0.06 0.07 -0.19 0.17 0.20 -0.20 0.18 0.21 4 1 -0.06 -0.02 -0.10 -0.16 -0.06 -0.28 -0.17 -0.07 -0.30 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 6 1 -0.03 -0.01 -0.06 -0.09 -0.03 -0.15 0.23 0.08 0.38 7 1 0.02 -0.06 0.03 0.04 -0.16 0.08 -0.10 0.39 -0.20 8 1 0.06 0.04 -0.01 0.15 0.09 -0.03 -0.38 -0.23 0.09 9 6 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 10 1 -0.15 0.15 0.16 0.24 -0.24 -0.26 -0.03 0.03 0.03 11 1 0.06 -0.23 0.12 -0.10 0.37 -0.19 0.01 -0.05 0.03 12 1 -0.13 -0.05 -0.22 0.21 0.07 0.37 -0.03 -0.01 -0.05 13 6 0.02 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.11 0.43 -0.22 -0.03 0.11 -0.05 0.01 -0.05 0.02 15 1 0.29 -0.27 -0.30 0.07 -0.07 -0.07 -0.02 0.02 0.03 16 1 -0.41 -0.25 0.10 -0.11 -0.07 0.03 0.04 0.02 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3066.2757 3157.3540 3157.4681 Red. masses -- 1.0333 1.1056 1.1057 Frc consts -- 5.7238 6.4939 6.4945 IR Inten -- 0.0139 0.0022 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.03 0.02 0.03 -0.05 -0.01 0.01 2 1 -0.26 -0.15 0.06 -0.21 -0.13 0.06 0.35 0.21 -0.08 3 1 0.18 -0.17 -0.19 0.08 -0.07 -0.08 0.14 -0.14 -0.15 4 1 0.15 0.06 0.26 -0.19 -0.07 -0.33 0.08 0.03 0.15 5 6 0.01 -0.01 -0.02 -0.04 -0.05 0.01 0.02 -0.02 0.04 6 1 0.15 0.05 0.25 0.10 0.03 0.18 -0.18 -0.07 -0.32 7 1 -0.07 0.26 -0.13 -0.08 0.27 -0.14 -0.07 0.29 -0.14 8 1 -0.25 -0.15 0.06 0.44 0.26 -0.11 -0.03 -0.03 0.02 9 6 -0.02 -0.01 0.00 0.01 -0.02 -0.02 -0.02 0.02 -0.03 10 1 0.16 -0.15 -0.17 -0.15 0.14 0.15 0.01 -0.01 -0.02 11 1 -0.07 0.24 -0.12 -0.02 0.08 -0.05 0.07 -0.27 0.13 12 1 0.14 0.05 0.24 0.08 0.02 0.14 0.14 0.05 0.23 13 6 0.01 0.00 0.02 0.01 0.04 -0.01 0.04 0.01 -0.03 14 1 -0.06 0.23 -0.12 0.09 -0.33 0.17 0.03 -0.09 0.04 15 1 0.15 -0.15 -0.16 0.06 -0.05 -0.06 -0.19 0.19 0.20 16 1 -0.22 -0.13 0.06 -0.25 -0.14 0.06 -0.36 -0.22 0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.6786 3158.0165 3158.1756 Red. masses -- 1.1039 1.1039 1.1038 Frc consts -- 6.4851 6.4867 6.4867 IR Inten -- 0.0032 0.0138 0.0379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.05 2 1 0.26 0.15 -0.07 -0.12 -0.08 0.03 -0.11 -0.07 0.02 3 1 -0.04 0.03 0.03 -0.12 0.12 0.13 -0.27 0.26 0.28 4 1 0.18 0.06 0.31 0.03 0.01 0.05 0.17 0.05 0.28 5 6 -0.01 0.00 -0.01 -0.04 -0.03 -0.01 0.02 -0.03 0.04 6 1 0.06 0.02 0.10 0.13 0.04 0.23 -0.17 -0.07 -0.30 7 1 0.02 -0.09 0.04 -0.03 0.10 -0.06 -0.10 0.37 -0.18 8 1 0.01 0.01 -0.01 0.33 0.19 -0.08 0.07 0.03 -0.01 9 6 0.03 -0.03 0.05 -0.02 0.05 0.04 -0.01 0.01 0.00 10 1 0.00 0.00 0.01 0.34 -0.31 -0.35 0.07 -0.07 -0.08 11 1 -0.10 0.43 -0.21 0.06 -0.23 0.13 0.03 -0.11 0.06 12 1 -0.24 -0.09 -0.41 -0.16 -0.05 -0.26 0.00 0.00 0.01 13 6 0.02 0.04 -0.02 0.03 -0.02 -0.01 -0.04 0.03 0.02 14 1 0.09 -0.33 0.17 -0.04 0.16 -0.09 0.05 -0.23 0.12 15 1 0.02 -0.01 -0.02 -0.20 0.19 0.21 0.25 -0.24 -0.28 16 1 -0.30 -0.17 0.07 -0.13 -0.08 0.03 0.15 0.10 -0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.6917 3159.8486 3159.9965 Red. masses -- 1.1045 1.1046 1.1046 Frc consts -- 6.4971 6.4979 6.4986 IR Inten -- 3.6797 3.7046 3.6826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.05 2 1 0.36 0.22 -0.09 0.17 0.10 -0.05 0.21 0.13 -0.04 3 1 0.07 -0.08 -0.08 -0.04 0.03 0.03 0.31 -0.30 -0.33 4 1 0.13 0.05 0.24 0.13 0.05 0.24 -0.15 -0.05 -0.24 5 6 -0.03 -0.04 0.00 -0.03 0.02 -0.05 0.00 0.00 0.01 6 1 0.09 0.03 0.17 0.23 0.09 0.41 -0.03 -0.01 -0.06 7 1 -0.07 0.24 -0.13 0.09 -0.35 0.17 -0.01 0.05 -0.02 8 1 0.40 0.23 -0.10 0.06 0.04 -0.02 0.01 0.00 0.00 9 6 0.01 -0.02 -0.01 -0.03 0.03 -0.04 -0.01 0.03 0.04 10 1 -0.12 0.12 0.13 0.02 -0.02 -0.04 0.26 -0.24 -0.27 11 1 -0.04 0.15 -0.08 0.09 -0.37 0.19 0.03 -0.12 0.07 12 1 0.03 0.01 0.05 0.19 0.07 0.32 -0.15 -0.05 -0.25 13 6 -0.02 -0.04 0.02 -0.01 0.03 0.00 -0.04 0.02 0.02 14 1 -0.09 0.32 -0.16 0.06 -0.25 0.13 0.03 -0.15 0.08 15 1 0.01 -0.02 -0.01 0.14 -0.13 -0.15 0.23 -0.22 -0.25 16 1 0.34 0.20 -0.08 -0.03 -0.01 0.01 0.18 0.11 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.33503 545.37211 545.49994 X 0.99993 0.01039 0.00496 Y -0.01037 0.99994 -0.00452 Z -0.00501 0.00446 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15882 0.15878 Rotational constants (GHZ): 3.30942 3.30919 3.30842 Zero-point vibrational energy 400732.0 (Joules/Mol) 95.77724 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 214.69 265.17 274.39 280.12 317.04 (Kelvin) 317.47 385.52 387.16 388.31 883.51 1082.73 1083.41 1086.23 1175.12 1180.72 1182.13 1396.28 1397.22 1456.72 1456.95 1457.41 1954.98 1955.88 1957.44 1997.61 2090.24 2090.74 2091.10 2101.37 2101.78 2129.74 2130.32 2131.50 4408.47 4408.62 4408.78 4411.68 4542.72 4542.89 4543.19 4543.68 4543.90 4546.09 4546.31 4546.52 Zero-point correction= 0.152631 (Hartree/Particle) Thermal correction to Energy= 0.161195 Thermal correction to Enthalpy= 0.162139 Thermal correction to Gibbs Free Energy= 0.121026 Sum of electronic and zero-point Energies= -500.674344 Sum of electronic and thermal Energies= -500.665780 Sum of electronic and thermal Enthalpies= -500.664835 Sum of electronic and thermal Free Energies= -500.705949 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.152 30.350 86.531 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.374 24.389 20.505 Vibration 1 0.618 1.904 2.682 Vibration 2 0.631 1.861 2.284 Vibration 3 0.634 1.853 2.221 Vibration 4 0.635 1.847 2.183 Vibration 5 0.647 1.810 1.956 Vibration 6 0.647 1.810 1.954 Vibration 7 0.673 1.732 1.609 Vibration 8 0.673 1.730 1.602 Vibration 9 0.674 1.729 1.597 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.214835D-55 -55.667895 -128.180065 Total V=0 0.344528D+15 14.537225 33.473196 Vib (Bot) 0.436196D-68 -68.360319 -157.405450 Vib (Bot) 1 0.135917D+01 0.133274 0.306875 Vib (Bot) 2 0.108814D+01 0.036684 0.084469 Vib (Bot) 3 0.104917D+01 0.020847 0.048001 Vib (Bot) 4 0.102621D+01 0.011235 0.025870 Vib (Bot) 5 0.897539D+00 -0.046946 -0.108098 Vib (Bot) 6 0.896198D+00 -0.047596 -0.109594 Vib (Bot) 7 0.722021D+00 -0.141450 -0.325702 Vib (Bot) 8 0.718530D+00 -0.143555 -0.330548 Vib (Bot) 9 0.716125D+00 -0.145011 -0.333900 Vib (Bot) 10 0.239638D+00 -0.620444 -1.428626 Vib (V=0) 0.699522D+02 1.844801 4.247811 Vib (V=0) 1 0.194822D+01 0.289638 0.666917 Vib (V=0) 2 0.169752D+01 0.229814 0.529167 Vib (V=0) 3 0.166222D+01 0.220689 0.508156 Vib (V=0) 4 0.164153D+01 0.215250 0.495632 Vib (V=0) 5 0.152741D+01 0.183956 0.423575 Vib (V=0) 6 0.152624D+01 0.183623 0.422808 Vib (V=0) 7 0.137824D+01 0.139326 0.320811 Vib (V=0) 8 0.137538D+01 0.138422 0.318728 Vib (V=0) 9 0.137340D+01 0.137799 0.317293 Vib (V=0) 10 0.105446D+01 0.023030 0.053029 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144186D+06 5.158922 11.878857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014788 -0.000081611 0.000029017 2 1 0.000044734 0.000081360 0.000017158 3 1 0.000002323 -0.000010974 -0.000015734 4 1 -0.000031612 0.000036192 -0.000021742 5 6 -0.000019182 0.000030643 0.000055012 6 1 0.000008085 -0.000010555 -0.000000548 7 1 0.000012217 0.000004144 -0.000009799 8 1 -0.000005013 -0.000017642 0.000029038 9 6 -0.000058325 0.000070964 -0.000030757 10 1 -0.000023470 -0.000015712 0.000024000 11 1 0.000046827 0.000010586 0.000036254 12 1 0.000053115 -0.000069623 0.000005032 13 6 0.000073088 0.000044975 0.000059252 14 1 -0.000071104 -0.000000398 -0.000046371 15 1 -0.000000223 0.000016646 0.000029631 16 1 -0.000042912 -0.000062598 -0.000006695 17 15 0.000026241 -0.000026397 -0.000152750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152750 RMS 0.000043740 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 39 minutes 40.8 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 14:59:56 2013.