Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69624/Gau-18398.inp -scrdir=/home/scan-user-1/run/69624/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18402. 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 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3657647.cx1b/rwf ---------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine ---------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ P3freq ------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.52395 -2.73427 1.48293 H 4.61721 -2.72838 1.48773 H 3.16244 -1.70258 1.49319 H 3.16658 -3.24598 2.38049 C 1.10084 -3.58977 0. H 0.72734 -2.5623 0.00067 H 0.72871 -4.10333 -0.89049 H 0.7287 -4.10449 0.88983 C 3.52257 -5.30207 -0.00013 H 3.16255 -5.82497 -0.89021 H 4.61578 -5.31007 -0.00029 H 3.1628 -5.82501 0.89004 C 3.52394 -2.73404 -1.4828 H 3.16219 -1.70244 -1.49306 H 4.61719 -2.7279 -1.48747 H 3.1668 -3.2458 -2.38042 P 2.91699 -3.5894 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0932 estimate D2E/DX2 ! ! R3 R(1,4) 1.0932 estimate D2E/DX2 ! ! R4 R(1,17) 1.8162 estimate D2E/DX2 ! ! R5 R(5,6) 1.0932 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8162 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0932 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8166 estimate D2E/DX2 ! ! R13 R(13,14) 1.0932 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0932 estimate D2E/DX2 ! ! R16 R(13,17) 1.8162 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9987 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0141 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.8951 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0209 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9667 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9203 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0074 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0077 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9657 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.022 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9064 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9068 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0064 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.01 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9505 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0067 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.8922 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9498 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.9986 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0208 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9672 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0143 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.8953 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9196 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.5288 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4235 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4615 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4615 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.5284 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4236 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -179.86 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.1459 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.7606 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -59.8711 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -179.8652 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.2282 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.1611 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -59.833 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.7395 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9965 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9674 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0619 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9974 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0266 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9442 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0102 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9606 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9314 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -179.9599 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0048 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0301 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -59.9734 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9913 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9564 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.013 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0223 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9428 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.2451 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.8545 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.8484 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.7442 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.8438 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1623 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.7229 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.1775 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.8164 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523953 -2.734269 1.482930 2 1 0 4.617206 -2.728382 1.487731 3 1 0 3.162442 -1.702577 1.493193 4 1 0 3.166579 -3.245983 2.380487 5 6 0 1.100839 -3.589767 0.000002 6 1 0 0.727335 -2.562300 0.000666 7 1 0 0.728705 -4.103329 -0.890494 8 1 0 0.728697 -4.104488 0.889826 9 6 0 3.522570 -5.302067 -0.000129 10 1 0 3.162549 -5.824973 -0.890213 11 1 0 4.615776 -5.310066 -0.000286 12 1 0 3.162799 -5.825007 0.890036 13 6 0 3.523941 -2.734043 -1.482800 14 1 0 3.162188 -1.702436 -1.493062 15 1 0 4.617192 -2.727897 -1.487465 16 1 0 3.166797 -3.245801 -2.380424 17 15 0 2.916991 -3.589402 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093279 0.000000 3 H 1.093245 1.780069 0.000000 4 H 1.093241 1.780237 1.780284 0.000000 5 C 2.966890 3.914097 3.168803 3.170517 0.000000 6 H 3.169819 4.167738 2.982701 3.475756 1.093249 7 H 3.914189 4.760974 4.167571 4.168643 1.093258 8 H 3.169026 4.167932 3.472224 2.983684 1.093258 9 C 2.965308 3.167935 3.913570 3.165682 2.965932 10 H 3.913422 4.166476 4.761804 4.165175 3.168482 11 H 3.166502 2.979814 4.166130 3.468240 3.913338 12 H 3.167746 3.472985 4.166321 2.978728 3.168618 13 C 2.965730 3.165330 3.170353 3.913410 2.966882 14 H 3.170502 3.471998 2.986255 4.169765 3.168662 15 H 3.165195 2.975196 3.471585 4.163381 3.914092 16 H 3.913404 4.163416 4.169708 4.760911 3.170634 17 P 1.816241 2.417731 2.418672 2.418045 1.816152 6 7 8 9 10 6 H 0.000000 7 H 1.780151 0.000000 8 H 1.780155 1.780320 0.000000 9 C 3.914034 3.167871 3.167324 0.000000 10 H 4.167609 2.981217 3.471634 1.093296 0.000000 11 H 4.761323 4.166294 4.165945 1.093235 1.780160 12 H 4.167460 3.472647 2.980778 1.093296 1.780249 13 C 3.170358 3.168456 3.914187 2.965310 3.167903 14 H 2.983136 3.471198 4.167720 3.913575 4.166382 15 H 4.168086 4.167555 4.760978 3.168078 3.473410 16 H 3.476742 2.983209 4.168478 3.165534 2.978737 17 P 2.418581 2.417788 2.417795 1.816576 2.418793 11 12 13 14 15 11 H 0.000000 12 H 1.780163 0.000000 13 C 3.166362 3.913417 0.000000 14 H 4.166088 4.761801 1.093245 0.000000 15 H 2.979815 4.166517 1.093278 1.780067 0.000000 16 H 3.467822 4.165120 1.093241 1.780283 1.780238 17 P 2.417965 2.418783 1.816240 2.418678 2.417733 16 17 16 H 0.000000 17 P 2.418035 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3106307 3.3090035 3.3082695 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6911508557 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 174 IAlg= 4 N= 139 NDim= 139 NE2= 6256988 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011080 A.U. after 10 cycles Convg = 0.8524D-08 -V/T = 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34283 -10.37614 -10.37610 -10.37610 -10.37607 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99278 Alpha occ. eigenvalues -- -0.89095 -0.89088 -0.89080 -0.73301 -0.63381 Alpha occ. eigenvalues -- -0.63378 -0.63372 -0.60229 -0.60227 -0.57881 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53936 -0.53929 -0.53924 Alpha virt. eigenvalues -- -0.11015 -0.11004 -0.10987 -0.10153 -0.05093 Alpha virt. eigenvalues -- -0.04129 -0.04127 -0.03831 -0.03824 -0.03816 Alpha virt. eigenvalues -- 0.00637 0.00639 0.00641 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19716 0.19725 0.19730 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29674 0.43565 0.43579 0.43594 Alpha virt. eigenvalues -- 0.46729 0.46740 0.46743 0.47406 0.56963 Alpha virt. eigenvalues -- 0.56964 0.57662 0.57690 0.57723 0.68536 Alpha virt. eigenvalues -- 0.68549 0.68560 0.69734 0.69736 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71615 0.71630 0.71632 0.74111 Alpha virt. eigenvalues -- 0.74113 0.81614 0.81623 0.81624 1.09533 Alpha virt. eigenvalues -- 1.09574 1.09613 1.22821 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23839 1.30726 1.30726 1.50505 1.50580 Alpha virt. eigenvalues -- 1.50654 1.75117 1.85229 1.85233 1.85234 Alpha virt. eigenvalues -- 1.85330 1.87438 1.87438 1.88006 1.88008 Alpha virt. eigenvalues -- 1.88017 1.93274 1.93278 1.93280 1.96538 Alpha virt. eigenvalues -- 1.96548 1.96550 2.14676 2.14682 2.14695 Alpha virt. eigenvalues -- 2.19104 2.19115 2.19122 2.19413 2.19417 Alpha virt. eigenvalues -- 2.41970 2.47507 2.47512 2.47521 2.61141 Alpha virt. eigenvalues -- 2.61143 2.65367 2.65368 2.65384 2.67381 Alpha virt. eigenvalues -- 2.67400 2.67405 2.95839 3.00662 3.00664 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22467 3.22468 3.24340 Alpha virt. eigenvalues -- 3.24343 3.25160 3.25164 3.25165 3.34975 Alpha virt. eigenvalues -- 4.26251 4.27340 4.27347 4.27351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135717 0.377484 0.377557 0.377525 -0.032226 -0.001791 2 H 0.377484 0.484100 -0.016372 -0.016361 0.001668 0.000006 3 H 0.377557 -0.016372 0.483989 -0.016341 -0.001794 0.000784 4 H 0.377525 -0.016361 -0.016341 0.484047 -0.001785 -0.000137 5 C -0.032226 0.001668 -0.001794 -0.001785 5.135647 0.377538 6 H -0.001791 0.000006 0.000784 -0.000137 0.377538 0.483961 7 H 0.001667 -0.000029 0.000006 0.000005 0.377513 -0.016359 8 H -0.001795 0.000006 -0.000138 0.000779 0.377514 -0.016359 9 C -0.032309 -0.001798 0.001669 -0.001807 -0.032286 0.001668 10 H 0.001669 0.000006 -0.000029 0.000006 -0.001792 0.000006 11 H -0.001801 0.000785 0.000006 -0.000138 0.001670 -0.000029 12 H -0.001794 -0.000137 0.000006 0.000791 -0.001792 0.000006 13 C -0.032293 -0.001820 -0.001773 0.001670 -0.032227 -0.001788 14 H -0.001773 -0.000138 0.000777 0.000005 -0.001794 0.000783 15 H -0.001820 0.000795 -0.000138 0.000006 0.001668 0.000006 16 H 0.001670 0.000006 0.000005 -0.000029 -0.001785 -0.000136 17 P 0.345314 -0.021397 -0.021466 -0.021450 0.345276 -0.021438 7 8 9 10 11 12 1 C 0.001667 -0.001795 -0.032309 0.001669 -0.001801 -0.001794 2 H -0.000029 0.000006 -0.001798 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000138 0.001669 -0.000029 0.000006 0.000006 4 H 0.000005 0.000779 -0.001807 0.000006 -0.000138 0.000791 5 C 0.377513 0.377514 -0.032286 -0.001792 0.001670 -0.001792 6 H -0.016359 -0.016359 0.001668 0.000006 -0.000029 0.000006 7 H 0.484017 -0.016351 -0.001798 0.000785 0.000006 -0.000137 8 H -0.016351 0.484016 -0.001801 -0.000138 0.000006 0.000786 9 C -0.001798 -0.001801 5.135822 0.377522 0.377499 0.377522 10 H 0.000785 -0.000138 0.377522 0.484075 -0.016368 -0.016359 11 H 0.000006 0.000006 0.377499 -0.016368 0.484159 -0.016367 12 H -0.000137 0.000786 0.377522 -0.016359 -0.016367 0.484076 13 C -0.001798 0.001667 -0.032308 -0.001794 -0.001801 0.001669 14 H -0.000138 0.000006 0.001669 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001798 -0.000137 0.000785 0.000006 16 H 0.000780 0.000005 -0.001808 0.000791 -0.000139 0.000006 17 P -0.021432 -0.021432 0.345341 -0.021433 -0.021432 -0.021433 13 14 15 16 17 1 C -0.032293 -0.001773 -0.001820 0.001670 0.345314 2 H -0.001820 -0.000138 0.000795 0.000006 -0.021397 3 H -0.001773 0.000777 -0.000138 0.000005 -0.021466 4 H 0.001670 0.000005 0.000006 -0.000029 -0.021450 5 C -0.032227 -0.001794 0.001668 -0.001785 0.345276 6 H -0.001788 0.000783 0.000006 -0.000136 -0.021438 7 H -0.001798 -0.000138 0.000006 0.000780 -0.021432 8 H 0.001667 0.000006 -0.000029 0.000005 -0.021432 9 C -0.032308 0.001669 -0.001798 -0.001808 0.345341 10 H -0.001794 0.000006 -0.000137 0.000791 -0.021433 11 H -0.001801 0.000006 0.000785 -0.000139 -0.021432 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135718 0.377558 0.377484 0.377524 0.345314 14 H 0.377558 0.483988 -0.016372 -0.016341 -0.021467 15 H 0.377484 -0.016372 0.484099 -0.016361 -0.021397 16 H 0.377524 -0.016341 -0.016361 0.484048 -0.021450 17 P 0.345314 -0.021467 -0.021397 -0.021450 13.150608 Mulliken atomic charges: 1 1 C -0.511002 2 H 0.193198 3 H 0.193251 4 H 0.193214 5 C -0.511011 6 H 0.193280 7 H 0.193258 8 H 0.193258 9 C -0.510999 10 H 0.193184 11 H 0.193154 12 H 0.193183 13 C -0.511002 14 H 0.193253 15 H 0.193198 16 H 0.193213 17 P 0.725372 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068662 5 C 0.068785 9 C 0.068521 13 C 0.068661 17 P 0.725372 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4424.1529 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0125 Y= -17.2415 Z= 0.0000 Tot= 22.2175 Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6201 YY= 30.6219 ZZ= -31.2659 XY= -50.2956 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6281 YY= 27.6299 ZZ= -34.2579 XY= -50.2956 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.6609 YYY= 112.9721 ZZZ= -0.0007 XYY= 90.4369 XXY= -34.4818 XXZ= 0.0001 XZZ= -90.0735 YZZ= 113.8553 YYZ= 0.0007 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.8169 YYYY= -1832.0424 ZZZZ= -234.9839 XXXY= 562.6790 XXXZ= -0.0003 YYYX= 311.9570 YYYZ= -0.0068 ZZZX= 0.0017 ZZZY= 0.0025 XXYY= -218.2199 XXZZ= -341.7762 YYZZ= -492.8002 XXYZ= -0.0002 YYXZ= -0.0021 ZZXY= 333.6172 N-N= 2.626911508557D+02 E-N=-1.693599945172D+03 KE= 4.978551964379D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009238 0.000022026 0.000014338 2 1 0.000012418 -0.000012048 0.000022093 3 1 -0.000031353 0.000018335 -0.000013114 4 1 -0.000011204 0.000010499 0.000041043 5 6 -0.000035248 0.000028636 0.000000040 6 1 0.000021262 0.000036258 -0.000001031 7 1 -0.000030411 -0.000022492 -0.000005975 8 1 -0.000030026 -0.000019765 0.000006982 9 6 -0.000045491 0.000046477 -0.000000577 10 1 -0.000010638 0.000022986 -0.000000271 11 1 0.000044969 -0.000027157 0.000000413 12 1 -0.000010452 0.000022447 0.000000003 13 6 -0.000010042 0.000022538 -0.000014334 14 1 -0.000031243 0.000018569 0.000013550 15 1 0.000013105 -0.000012430 -0.000022214 16 1 -0.000011043 0.000011099 -0.000041075 17 15 0.000174635 -0.000165979 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174635 RMS 0.000040335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074419 RMS 0.000028563 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00945 0.00949 0.00949 0.00951 0.05309 Eigenvalues --- 0.05321 0.05334 0.06097 0.06100 0.06100 Eigenvalues --- 0.06102 0.06103 0.06107 0.06107 0.06107 Eigenvalues --- 0.14690 0.14694 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24853 Eigenvalues --- 0.24878 0.24878 0.24884 0.34435 0.34435 Eigenvalues --- 0.34436 0.34437 0.34439 0.34439 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34441 RFO step: Lambda=-6.15158313D-07 EMin= 9.44987246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059599 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 0.00000 0.00003 0.00003 2.06603 R2 2.06593 0.00003 0.00000 0.00008 0.00008 2.06601 R3 2.06593 0.00003 0.00000 0.00009 0.00009 2.06602 R4 3.43220 0.00006 0.00000 0.00023 0.00023 3.43243 R5 2.06594 0.00003 0.00000 0.00008 0.00008 2.06602 R6 2.06596 0.00003 0.00000 0.00008 0.00008 2.06603 R7 2.06596 0.00003 0.00000 0.00007 0.00007 2.06603 R8 3.43203 0.00007 0.00000 0.00030 0.00030 3.43233 R9 2.06603 -0.00001 0.00000 -0.00002 -0.00002 2.06601 R10 2.06592 0.00005 0.00000 0.00013 0.00013 2.06605 R11 2.06603 -0.00001 0.00000 -0.00002 -0.00002 2.06601 R12 3.43283 -0.00007 0.00000 -0.00027 -0.00027 3.43256 R13 2.06593 0.00003 0.00000 0.00008 0.00008 2.06601 R14 2.06600 0.00001 0.00000 0.00004 0.00004 2.06603 R15 2.06593 0.00003 0.00000 0.00009 0.00009 2.06602 R16 3.43220 0.00006 0.00000 0.00023 0.00023 3.43243 A1 1.90239 0.00002 0.00000 0.00014 0.00014 1.90252 A2 1.90266 -0.00002 0.00000 -0.00007 -0.00007 1.90258 A3 1.91803 0.00002 0.00000 0.00021 0.00021 1.91824 A4 1.90277 -0.00001 0.00000 -0.00016 -0.00016 1.90261 A5 1.91928 -0.00005 0.00000 -0.00032 -0.00032 1.91896 A6 1.91847 0.00004 0.00000 0.00021 0.00021 1.91868 A7 1.90254 0.00001 0.00000 0.00005 0.00005 1.90259 A8 1.90254 0.00001 0.00000 0.00005 0.00005 1.90259 A9 1.91926 -0.00006 0.00000 -0.00035 -0.00035 1.91891 A10 1.90279 -0.00003 0.00000 -0.00019 -0.00019 1.90260 A11 1.91823 0.00003 0.00000 0.00022 0.00022 1.91845 A12 1.91824 0.00003 0.00000 0.00022 0.00022 1.91845 A13 1.90252 0.00000 0.00000 0.00004 0.00004 1.90256 A14 1.90258 0.00002 0.00000 0.00005 0.00005 1.90264 A15 1.91900 -0.00004 0.00000 -0.00026 -0.00026 1.91874 A16 1.90253 0.00000 0.00000 0.00004 0.00004 1.90257 A17 1.91798 0.00005 0.00000 0.00038 0.00038 1.91836 A18 1.91899 -0.00004 0.00000 -0.00025 -0.00025 1.91873 A19 1.90238 0.00002 0.00000 0.00014 0.00014 1.90252 A20 1.90277 -0.00001 0.00000 -0.00016 -0.00016 1.90261 A21 1.91929 -0.00005 0.00000 -0.00032 -0.00032 1.91897 A22 1.90266 -0.00002 0.00000 -0.00007 -0.00007 1.90259 A23 1.91803 0.00002 0.00000 0.00021 0.00021 1.91824 A24 1.91846 0.00004 0.00000 0.00021 0.00021 1.91867 A25 1.91164 -0.00004 0.00000 -0.00057 -0.00057 1.91107 A26 1.90980 0.00002 0.00000 0.00044 0.00044 1.91024 A27 1.91046 0.00002 0.00000 0.00016 0.00016 1.91063 A28 1.91046 0.00002 0.00000 0.00008 0.00008 1.91055 A29 1.91163 -0.00004 0.00000 -0.00056 -0.00056 1.91107 A30 1.90980 0.00002 0.00000 0.00044 0.00044 1.91025 D1 -3.13915 0.00002 0.00000 -0.00015 -0.00015 -3.13930 D2 1.04974 0.00001 0.00000 -0.00018 -0.00018 1.04957 D3 -1.04302 -0.00004 0.00000 -0.00109 -0.00109 -1.04411 D4 -1.04495 0.00002 0.00000 -0.00005 -0.00005 -1.04500 D5 -3.13924 0.00002 0.00000 -0.00008 -0.00008 -3.13932 D6 1.05118 -0.00003 0.00000 -0.00099 -0.00099 1.05019 D7 1.05001 0.00001 0.00000 -0.00032 -0.00032 1.04968 D8 -1.04428 0.00000 0.00000 -0.00035 -0.00035 -1.04463 D9 -3.13705 -0.00005 0.00000 -0.00127 -0.00127 -3.13831 D10 1.04714 -0.00001 0.00000 -0.00016 -0.00016 1.04698 D11 3.14102 0.00000 0.00000 0.00009 0.00009 3.14111 D12 -1.04828 0.00001 0.00000 0.00034 0.00033 -1.04794 D13 -3.14155 -0.00001 0.00000 -0.00018 -0.00018 3.14146 D14 -1.04766 0.00000 0.00000 0.00007 0.00007 -1.04759 D15 1.04622 0.00001 0.00000 0.00032 0.00032 1.04654 D16 -1.04738 -0.00001 0.00000 -0.00014 -0.00014 -1.04751 D17 1.04651 0.00000 0.00000 0.00011 0.00011 1.04662 D18 3.14039 0.00001 0.00000 0.00036 0.00036 3.14075 D19 -3.14089 -0.00003 0.00000 -0.00049 -0.00049 -3.14138 D20 1.04728 -0.00001 0.00000 -0.00011 -0.00011 1.04717 D21 -1.04772 0.00002 0.00000 0.00026 0.00026 -1.04747 D22 -1.04673 -0.00002 0.00000 -0.00036 -0.00036 -1.04709 D23 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D24 1.04644 0.00002 0.00000 0.00038 0.00038 1.04682 D25 1.04742 -0.00002 0.00000 -0.00023 -0.00023 1.04719 D26 -1.04759 0.00001 0.00000 0.00014 0.00014 -1.04745 D27 3.14059 0.00003 0.00000 0.00051 0.00051 3.14111 D28 -1.05148 0.00003 0.00000 0.00102 0.00102 -1.05046 D29 1.04466 -0.00002 0.00000 0.00008 0.00008 1.04474 D30 3.13895 -0.00001 0.00000 0.00011 0.00011 3.13905 D31 1.04273 0.00004 0.00000 0.00111 0.00111 1.04385 D32 3.13887 -0.00002 0.00000 0.00017 0.00017 3.13904 D33 -1.05003 -0.00001 0.00000 0.00020 0.00020 -1.04983 D34 3.13676 0.00005 0.00000 0.00129 0.00129 3.13804 D35 -1.05030 -0.00001 0.00000 0.00035 0.00035 -1.04995 D36 1.04399 0.00000 0.00000 0.00037 0.00037 1.04437 Item Value Threshold Converged? Maximum Force 0.000074 0.000015 NO RMS Force 0.000029 0.000010 NO Maximum Displacement 0.001907 0.000060 NO RMS Displacement 0.000596 0.000040 NO Predicted change in Energy=-3.076036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523801 -2.734230 1.483119 2 1 0 4.617069 -2.728303 1.488730 3 1 0 3.162092 -1.702555 1.492623 4 1 0 3.165834 -3.245426 2.380795 5 6 0 1.101265 -3.589770 0.000003 6 1 0 0.728344 -2.562049 0.000582 7 1 0 0.728771 -4.103285 -0.890420 8 1 0 0.728770 -4.104290 0.889844 9 6 0 3.522859 -5.302432 -0.000136 10 1 0 3.162535 -5.825077 -0.890237 11 1 0 4.616131 -5.311002 -0.000280 12 1 0 3.162767 -5.825131 0.890026 13 6 0 3.523791 -2.733993 -1.482984 14 1 0 3.161859 -1.702395 -1.492463 15 1 0 4.617058 -2.727826 -1.488467 16 1 0 3.166039 -3.245207 -2.380735 17 15 0 2.917575 -3.589817 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093288 1.780205 0.000000 4 H 1.093291 1.780247 1.780257 0.000000 5 C 2.966524 3.913989 3.168044 3.170046 0.000000 6 H 3.168934 4.167062 2.981282 3.474734 1.093289 7 H 3.914101 4.761280 4.166947 4.168458 1.093298 8 H 3.168792 4.167838 3.471704 2.983264 1.093298 9 C 2.965756 3.168621 3.913770 3.166635 2.966029 10 H 3.913651 4.167152 4.761639 4.165845 3.168274 11 H 3.167556 2.981189 4.166999 3.469797 3.913684 12 H 3.167928 3.473296 4.166384 2.979476 3.168402 13 C 2.966102 3.166444 3.170004 3.913884 2.966520 14 H 3.170138 3.472410 2.985086 4.169303 3.167916 15 H 3.166318 2.977196 3.472032 4.164751 3.913987 16 H 3.913880 4.164785 4.169256 4.761531 3.170162 17 P 1.816363 2.418015 2.418567 2.418350 1.816310 6 7 8 9 10 6 H 0.000000 7 H 1.780251 0.000000 8 H 1.780251 1.780264 0.000000 9 C 3.913951 3.168198 3.167734 0.000000 10 H 4.167277 2.981237 3.471745 1.093284 0.000000 11 H 4.761474 4.166832 4.166539 1.093306 1.780235 12 H 4.167161 3.472618 2.980878 1.093284 1.780263 13 C 3.169394 3.168317 3.914099 2.965758 3.168068 14 H 2.981641 3.470828 4.167063 3.913774 4.166435 15 H 4.167355 4.167532 4.761281 3.168753 3.473683 16 H 3.475591 2.982886 4.168332 3.166504 2.979484 17 P 2.418479 2.418131 2.418134 1.816430 2.418454 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.167427 3.913649 0.000000 14 H 4.166961 4.761639 1.093288 0.000000 15 H 2.981191 4.167191 1.093298 1.780205 0.000000 16 H 3.469416 4.165801 1.093291 1.780256 1.780248 17 P 2.418175 2.418449 1.816364 2.418571 2.418017 16 17 16 H 0.000000 17 P 2.418346 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3096446 3.3090469 3.3084908 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6818495302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 6256988 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011520 A.U. after 6 cycles Convg = 0.6689D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000911 0.000015566 0.000002343 2 1 -0.000001734 -0.000001786 0.000014319 3 1 -0.000006607 -0.000001453 -0.000013500 4 1 -0.000008679 0.000003691 -0.000001856 5 6 -0.000023435 0.000001055 -0.000000174 6 1 0.000015998 0.000006236 -0.000001024 7 1 -0.000007198 0.000000132 0.000005151 8 1 -0.000007148 0.000002046 -0.000003892 9 6 0.000007527 0.000022803 -0.000000542 10 1 -0.000005480 0.000004175 -0.000003170 11 1 -0.000004662 -0.000013874 0.000000231 12 1 -0.000005643 0.000003932 0.000002969 13 6 0.000000849 0.000016258 -0.000001972 14 1 -0.000006377 -0.000001373 0.000013811 15 1 -0.000001694 -0.000002099 -0.000014428 16 1 -0.000008811 0.000003988 0.000001781 17 15 0.000062182 -0.000059296 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062182 RMS 0.000014604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028466 RMS 0.000011316 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. Update second derivatives using D2CorX and points 1 2 DE= -4.40D-07 DEPred=-3.08D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.49D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00797 0.00945 0.00949 0.00951 0.03538 Eigenvalues --- 0.05322 0.05358 0.06031 0.06101 0.06101 Eigenvalues --- 0.06102 0.06103 0.06105 0.06105 0.06123 Eigenvalues --- 0.14414 0.14692 0.14841 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16856 0.24697 Eigenvalues --- 0.24868 0.24878 0.25602 0.34431 0.34435 Eigenvalues --- 0.34436 0.34436 0.34438 0.34439 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.35836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.01011061D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.76066 -0.76066 Iteration 1 RMS(Cart)= 0.00071055 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06603 0.00000 0.00003 -0.00003 -0.00001 2.06603 R2 2.06601 0.00000 0.00006 -0.00004 0.00002 2.06603 R3 2.06602 0.00000 0.00007 -0.00006 0.00001 2.06603 R4 3.43243 0.00000 0.00018 -0.00012 0.00006 3.43249 R5 2.06602 0.00000 0.00006 -0.00005 0.00001 2.06603 R6 2.06603 0.00000 0.00006 -0.00005 0.00000 2.06604 R7 2.06603 0.00000 0.00006 -0.00005 0.00001 2.06604 R8 3.43233 0.00002 0.00023 -0.00003 0.00020 3.43253 R9 2.06601 0.00000 -0.00002 0.00002 0.00001 2.06601 R10 2.06605 0.00000 0.00010 -0.00010 0.00000 2.06605 R11 2.06601 0.00000 -0.00002 0.00002 0.00001 2.06601 R12 3.43256 -0.00002 -0.00021 0.00003 -0.00018 3.43238 R13 2.06601 0.00000 0.00006 -0.00004 0.00002 2.06603 R14 2.06603 0.00000 0.00003 -0.00003 0.00000 2.06603 R15 2.06602 0.00000 0.00007 -0.00006 0.00001 2.06603 R16 3.43243 0.00000 0.00018 -0.00012 0.00006 3.43249 A1 1.90252 0.00000 0.00010 0.00000 0.00011 1.90263 A2 1.90258 0.00000 -0.00005 0.00006 0.00001 1.90260 A3 1.91824 0.00002 0.00016 0.00020 0.00036 1.91860 A4 1.90261 0.00001 -0.00012 0.00006 -0.00006 1.90255 A5 1.91896 -0.00003 -0.00024 -0.00013 -0.00038 1.91858 A6 1.91868 0.00000 0.00016 -0.00019 -0.00004 1.91864 A7 1.90259 0.00001 0.00004 0.00000 0.00004 1.90263 A8 1.90259 0.00001 0.00004 0.00000 0.00003 1.90263 A9 1.91891 -0.00003 -0.00027 -0.00013 -0.00040 1.91851 A10 1.90260 -0.00001 -0.00015 0.00007 -0.00008 1.90252 A11 1.91845 0.00001 0.00017 0.00004 0.00021 1.91866 A12 1.91845 0.00001 0.00017 0.00004 0.00020 1.91866 A13 1.90256 0.00000 0.00003 -0.00002 0.00001 1.90257 A14 1.90264 0.00001 0.00004 -0.00003 0.00001 1.90264 A15 1.91874 -0.00001 -0.00020 0.00000 -0.00019 1.91855 A16 1.90257 0.00000 0.00003 -0.00002 0.00001 1.90257 A17 1.91836 0.00002 0.00029 0.00007 0.00036 1.91872 A18 1.91873 -0.00001 -0.00019 0.00000 -0.00019 1.91855 A19 1.90252 0.00000 0.00010 0.00000 0.00011 1.90263 A20 1.90261 0.00001 -0.00012 0.00006 -0.00006 1.90255 A21 1.91897 -0.00003 -0.00025 -0.00014 -0.00038 1.91859 A22 1.90259 0.00000 -0.00005 0.00007 0.00001 1.90260 A23 1.91824 0.00002 0.00016 0.00020 0.00036 1.91860 A24 1.91867 0.00000 0.00016 -0.00019 -0.00003 1.91864 A25 1.91107 -0.00001 -0.00043 -0.00011 -0.00054 1.91053 A26 1.91024 0.00001 0.00034 0.00016 0.00049 1.91074 A27 1.91063 0.00000 0.00012 -0.00013 0.00000 1.91062 A28 1.91055 0.00000 0.00006 0.00004 0.00010 1.91064 A29 1.91107 -0.00001 -0.00043 -0.00011 -0.00054 1.91053 A30 1.91025 0.00001 0.00034 0.00015 0.00049 1.91074 D1 -3.13930 0.00001 -0.00012 -0.00028 -0.00039 -3.13970 D2 1.04957 0.00000 -0.00014 -0.00035 -0.00048 1.04908 D3 -1.04411 -0.00002 -0.00083 -0.00056 -0.00139 -1.04550 D4 -1.04500 0.00001 -0.00004 -0.00023 -0.00027 -1.04528 D5 -3.13932 0.00001 -0.00006 -0.00030 -0.00036 -3.13969 D6 1.05019 -0.00002 -0.00076 -0.00051 -0.00127 1.04892 D7 1.04968 0.00000 -0.00025 -0.00036 -0.00061 1.04907 D8 -1.04463 0.00000 -0.00027 -0.00043 -0.00070 -1.04533 D9 -3.13831 -0.00003 -0.00096 -0.00064 -0.00160 -3.13991 D10 1.04698 -0.00001 -0.00012 -0.00007 -0.00019 1.04679 D11 3.14111 0.00000 0.00007 0.00008 0.00014 3.14125 D12 -1.04794 0.00001 0.00025 0.00022 0.00048 -1.04747 D13 3.14146 -0.00001 -0.00013 -0.00013 -0.00026 3.14120 D14 -1.04759 0.00000 0.00005 0.00001 0.00007 -1.04752 D15 1.04654 0.00001 0.00024 0.00016 0.00040 1.04694 D16 -1.04751 0.00000 -0.00010 0.00000 -0.00011 -1.04762 D17 1.04662 0.00000 0.00008 0.00014 0.00023 1.04685 D18 3.14075 0.00001 0.00027 0.00029 0.00056 3.14131 D19 -3.14138 -0.00001 -0.00037 -0.00002 -0.00039 3.14141 D20 1.04717 0.00000 -0.00009 0.00000 -0.00009 1.04708 D21 -1.04747 0.00000 0.00019 0.00001 0.00021 -1.04726 D22 -1.04709 -0.00001 -0.00027 0.00000 -0.00028 -1.04737 D23 3.14145 0.00000 0.00001 0.00001 0.00002 3.14148 D24 1.04682 0.00001 0.00029 0.00003 0.00032 1.04714 D25 1.04719 0.00000 -0.00018 0.00001 -0.00016 1.04703 D26 -1.04745 0.00000 0.00011 0.00003 0.00014 -1.04730 D27 3.14111 0.00001 0.00039 0.00005 0.00044 3.14154 D28 -1.05046 0.00002 0.00078 0.00054 0.00131 -1.04914 D29 1.04474 -0.00001 0.00006 0.00026 0.00032 1.04505 D30 3.13905 -0.00001 0.00008 0.00033 0.00041 3.13946 D31 1.04385 0.00002 0.00085 0.00058 0.00143 1.04528 D32 3.13904 -0.00001 0.00013 0.00030 0.00043 3.13947 D33 -1.04983 0.00000 0.00015 0.00037 0.00052 -1.04931 D34 3.13804 0.00003 0.00098 0.00067 0.00165 3.13969 D35 -1.04995 0.00000 0.00026 0.00039 0.00065 -1.04930 D36 1.04437 0.00000 0.00028 0.00046 0.00074 1.04511 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.002112 0.000060 NO RMS Displacement 0.000711 0.000040 NO Predicted change in Energy=-1.500062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523639 -2.734139 1.483148 2 1 0 4.616898 -2.728306 1.489811 3 1 0 3.161901 -1.702455 1.491649 4 1 0 3.164746 -3.244730 2.380808 5 6 0 1.101726 -3.589815 0.000004 6 1 0 0.729438 -2.561858 0.000442 7 1 0 0.728908 -4.103266 -0.890322 8 1 0 0.728912 -4.104021 0.889896 9 6 0 3.523191 -5.302855 -0.000149 10 1 0 3.162627 -5.825306 -0.890271 11 1 0 4.616460 -5.311949 -0.000269 12 1 0 3.162822 -5.825390 0.890002 13 6 0 3.523631 -2.733882 -1.483004 14 1 0 3.161707 -1.702263 -1.491440 15 1 0 4.616891 -2.727849 -1.489556 16 1 0 3.164921 -3.244451 -2.380749 17 15 0 2.918143 -3.590256 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093295 0.000000 3 H 1.093297 1.780278 0.000000 4 H 1.093298 1.780258 1.780231 0.000000 5 C 2.966068 3.913842 3.167247 3.169126 0.000000 6 H 3.167910 4.166326 2.979790 3.473209 1.093295 7 H 3.913872 4.761514 4.166190 4.167815 1.093301 8 H 3.168442 4.167605 3.471176 2.982362 1.093301 9 C 2.966222 3.169303 3.913933 3.167542 2.966142 10 H 3.913919 4.167866 4.761454 4.166453 3.168174 11 H 3.168578 2.982541 4.167734 3.471368 3.913962 12 H 3.168256 3.473621 4.166602 2.980321 3.168282 13 C 2.966152 3.167474 3.169109 3.913925 2.966068 14 H 3.169217 3.472492 2.983089 4.168155 3.167140 15 H 3.167366 2.979367 3.472177 4.166006 3.913842 16 H 3.913924 4.166039 4.168120 4.761557 3.169233 17 P 1.816395 2.418319 2.418311 2.418357 1.816417 6 7 8 9 10 6 H 0.000000 7 H 1.780281 0.000000 8 H 1.780280 1.780219 0.000000 9 C 3.913837 3.168507 3.168182 0.000000 10 H 4.166998 2.981344 3.472000 1.093287 0.000000 11 H 4.761506 4.167274 4.167075 1.093307 1.780244 12 H 4.166931 3.472636 2.981112 1.093287 1.780272 13 C 3.168236 3.168117 3.913872 2.966223 3.168368 14 H 2.980024 3.470543 4.166257 3.913934 4.166640 15 H 4.166525 4.167405 4.761515 3.169412 3.473941 16 H 3.473842 2.982129 4.167748 3.167434 2.980326 17 P 2.418270 2.418388 2.418388 1.816337 2.418223 11 12 13 14 15 11 H 0.000000 12 H 1.780244 0.000000 13 C 3.168470 3.913918 0.000000 14 H 4.167701 4.761454 1.093298 0.000000 15 H 2.982541 4.167898 1.093295 1.780278 0.000000 16 H 3.471051 4.166421 1.093298 1.780231 1.780258 17 P 2.418369 2.418222 1.816395 2.418312 2.418319 16 17 16 H 0.000000 17 P 2.418356 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091111 3.3090100 3.3088856 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6797141750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. SCF Done: E(RB3LYP) = -500.827011685 A.U. after 6 cycles Convg = 0.3017D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002538 -0.000004344 -0.000001054 2 1 -0.000004382 0.000000208 0.000003418 3 1 0.000006783 -0.000002040 -0.000004777 4 1 -0.000003071 0.000001627 -0.000004710 5 6 0.000002380 -0.000013661 0.000000010 6 1 -0.000000008 -0.000001556 -0.000000797 7 1 0.000003552 0.000006321 0.000001770 8 1 0.000003529 0.000007563 -0.000000953 9 6 0.000011170 -0.000000826 -0.000000361 10 1 -0.000001589 -0.000003820 -0.000000357 11 1 -0.000008172 0.000001914 0.000000124 12 1 -0.000001913 -0.000003892 0.000000210 13 6 0.000002660 -0.000003653 0.000001505 14 1 0.000007046 -0.000001992 0.000004903 15 1 -0.000004484 -0.000000062 -0.000003555 16 1 -0.000003360 0.000001756 0.000004683 17 15 -0.000012680 0.000016457 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016457 RMS 0.000005086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009454 RMS 0.000003287 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. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-07 DEPred=-1.50D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.41D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00641 0.00945 0.00949 0.00951 0.03933 Eigenvalues --- 0.05321 0.05357 0.06025 0.06100 0.06103 Eigenvalues --- 0.06103 0.06104 0.06105 0.06108 0.06136 Eigenvalues --- 0.14542 0.14692 0.14861 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.17015 0.24798 Eigenvalues --- 0.24878 0.24879 0.26041 0.34426 0.34435 Eigenvalues --- 0.34436 0.34436 0.34438 0.34439 0.34440 Eigenvalues --- 0.34440 0.34441 0.34441 0.34445 0.36292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.26593 -0.42919 0.16326 Iteration 1 RMS(Cart)= 0.00021385 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06603 0.00000 -0.00001 -0.00001 -0.00002 2.06601 R2 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 R3 2.06603 0.00000 -0.00001 0.00001 -0.00001 2.06603 R4 3.43249 -0.00001 -0.00002 0.00000 -0.00002 3.43247 R5 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06602 R6 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R7 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R8 3.43253 -0.00001 0.00000 -0.00002 -0.00002 3.43251 R9 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R10 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06603 R11 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R12 3.43238 0.00001 0.00000 0.00001 0.00001 3.43238 R13 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 R14 2.06603 0.00000 -0.00001 -0.00001 -0.00002 2.06601 R15 2.06603 0.00000 -0.00001 0.00001 -0.00001 2.06603 R16 3.43249 -0.00001 -0.00002 0.00000 -0.00002 3.43247 A1 1.90263 0.00000 0.00001 -0.00002 -0.00002 1.90261 A2 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A3 1.91860 0.00001 0.00006 0.00002 0.00008 1.91867 A4 1.90255 0.00000 0.00001 0.00000 0.00001 1.90256 A5 1.91858 0.00000 -0.00005 -0.00002 -0.00007 1.91852 A6 1.91864 0.00000 -0.00004 0.00003 -0.00002 1.91863 A7 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A8 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90261 A9 1.91851 0.00000 -0.00005 0.00001 -0.00004 1.91847 A10 1.90252 0.00000 0.00001 0.00003 0.00004 1.90257 A11 1.91866 0.00000 0.00002 -0.00001 0.00001 1.91867 A12 1.91866 0.00000 0.00002 -0.00001 0.00001 1.91866 A13 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A14 1.90264 0.00000 -0.00001 -0.00002 -0.00002 1.90262 A15 1.91855 0.00000 -0.00001 0.00002 0.00001 1.91855 A16 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A17 1.91872 -0.00001 0.00003 -0.00003 0.00000 1.91872 A18 1.91855 0.00000 -0.00001 0.00002 0.00001 1.91855 A19 1.90263 0.00000 0.00001 -0.00002 -0.00002 1.90261 A20 1.90255 0.00000 0.00001 0.00000 0.00001 1.90256 A21 1.91859 0.00000 -0.00005 -0.00002 -0.00007 1.91852 A22 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A23 1.91860 0.00001 0.00006 0.00002 0.00008 1.91867 A24 1.91864 0.00000 -0.00004 0.00003 -0.00002 1.91863 A25 1.91053 0.00000 -0.00005 0.00001 -0.00004 1.91049 A26 1.91074 0.00000 0.00006 -0.00002 0.00004 1.91078 A27 1.91062 0.00000 -0.00003 0.00003 0.00000 1.91063 A28 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A29 1.91053 0.00000 -0.00005 0.00001 -0.00004 1.91049 A30 1.91074 0.00000 0.00006 -0.00002 0.00004 1.91078 D1 -3.13970 0.00000 -0.00008 -0.00025 -0.00033 -3.14003 D2 1.04908 0.00000 -0.00010 -0.00023 -0.00033 1.04875 D3 -1.04550 0.00000 -0.00019 -0.00022 -0.00041 -1.04591 D4 -1.04528 0.00000 -0.00006 -0.00028 -0.00035 -1.04562 D5 -3.13969 0.00000 -0.00008 -0.00026 -0.00035 -3.14003 D6 1.04892 0.00000 -0.00017 -0.00025 -0.00042 1.04849 D7 1.04907 0.00000 -0.00011 -0.00028 -0.00039 1.04869 D8 -1.04533 0.00000 -0.00013 -0.00026 -0.00039 -1.04572 D9 -3.13991 0.00000 -0.00022 -0.00024 -0.00046 -3.14038 D10 1.04679 0.00000 -0.00002 0.00008 0.00005 1.04684 D11 3.14125 0.00000 0.00002 0.00005 0.00008 3.14133 D12 -1.04747 0.00000 0.00007 0.00003 0.00010 -1.04736 D13 3.14120 0.00000 -0.00004 0.00006 0.00002 3.14122 D14 -1.04752 0.00000 0.00001 0.00004 0.00004 -1.04748 D15 1.04694 0.00000 0.00005 0.00001 0.00007 1.04701 D16 -1.04762 0.00000 -0.00001 0.00009 0.00008 -1.04753 D17 1.04685 0.00000 0.00004 0.00007 0.00011 1.04696 D18 3.14131 0.00000 0.00009 0.00004 0.00013 3.14145 D19 3.14141 0.00000 -0.00003 0.00000 -0.00002 3.14139 D20 1.04708 0.00000 -0.00001 0.00001 0.00001 1.04708 D21 -1.04726 0.00000 0.00001 0.00002 0.00003 -1.04723 D22 -1.04737 0.00000 -0.00002 0.00000 -0.00001 -1.04738 D23 3.14148 0.00000 0.00000 0.00001 0.00002 3.14150 D24 1.04714 0.00000 0.00002 0.00002 0.00004 1.04718 D25 1.04703 0.00000 -0.00001 0.00000 0.00000 1.04703 D26 -1.04730 0.00000 0.00001 0.00001 0.00003 -1.04728 D27 3.14154 0.00000 0.00003 0.00002 0.00005 -3.14159 D28 -1.04914 0.00000 0.00018 0.00027 0.00045 -1.04869 D29 1.04505 0.00000 0.00007 0.00030 0.00038 1.04543 D30 3.13946 0.00000 0.00009 0.00028 0.00037 3.13984 D31 1.04528 0.00000 0.00020 0.00024 0.00044 1.04571 D32 3.13947 0.00000 0.00009 0.00027 0.00036 3.13983 D33 -1.04931 0.00000 0.00011 0.00025 0.00036 -1.04895 D34 3.13969 0.00000 0.00023 0.00027 0.00049 3.14018 D35 -1.04930 0.00000 0.00012 0.00030 0.00042 -1.04888 D36 1.04511 0.00000 0.00014 0.00028 0.00041 1.04552 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000776 0.000060 NO RMS Displacement 0.000214 0.000040 NO Predicted change in Energy=-9.069498D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523600 -2.734125 1.483144 2 1 0 4.616850 -2.728506 1.490090 3 1 0 3.162083 -1.702365 1.491367 4 1 0 3.164359 -3.244489 2.380789 5 6 0 1.101784 -3.589874 0.000005 6 1 0 0.729520 -2.561910 0.000367 7 1 0 0.728966 -4.103361 -0.890292 8 1 0 0.728971 -4.103987 0.889942 9 6 0 3.523262 -5.302884 -0.000155 10 1 0 3.162712 -5.825342 -0.890283 11 1 0 4.616522 -5.311962 -0.000260 12 1 0 3.162880 -5.825442 0.889981 13 6 0 3.523592 -2.733858 -1.482993 14 1 0 3.161913 -1.702154 -1.491130 15 1 0 4.616843 -2.728065 -1.489844 16 1 0 3.164510 -3.244176 -2.380728 17 15 0 2.918191 -3.590290 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093293 1.780257 0.000000 4 H 1.093294 1.780257 1.780231 0.000000 5 C 2.966007 3.913821 3.167283 3.168855 0.000000 6 H 3.167833 4.166337 2.979809 3.472861 1.093293 7 H 3.913820 4.761522 4.166190 4.167586 1.093294 8 H 3.168337 4.167461 3.471244 2.982025 1.093294 9 C 2.966261 3.169257 3.913927 3.167760 2.966135 10 H 3.913952 4.167864 4.761428 4.166620 3.168178 11 H 3.168629 2.982514 4.167678 3.471688 3.913945 12 H 3.168312 3.473496 4.166705 2.980576 3.168270 13 C 2.966137 3.167723 3.168830 3.913900 2.966008 14 H 3.168925 3.472450 2.982497 4.167801 3.167191 15 H 3.167629 2.979934 3.472176 4.166318 3.913822 16 H 3.913899 4.166346 4.167770 4.761518 3.168948 17 P 1.816385 2.418364 2.418247 2.418333 1.816407 6 7 8 9 10 6 H 0.000000 7 H 1.780265 0.000000 8 H 1.780265 1.780234 0.000000 9 C 3.913813 3.168484 3.168231 0.000000 10 H 4.166973 2.981331 3.472082 1.093291 0.000000 11 H 4.761467 4.167249 4.167099 1.093298 1.780243 12 H 4.166928 3.472589 2.981161 1.093291 1.780264 13 C 3.168085 3.168086 3.913820 2.966261 3.168409 14 H 2.979980 3.470740 4.166235 3.913928 4.166737 15 H 4.166487 4.167312 4.761522 3.169351 3.473773 16 H 3.473367 2.981857 4.167542 3.167666 2.980579 17 P 2.418232 2.418381 2.418381 1.816339 2.418233 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168536 3.913951 0.000000 14 H 4.167649 4.761428 1.093294 0.000000 15 H 2.982514 4.167892 1.093287 1.780257 0.000000 16 H 3.471413 4.166590 1.093294 1.780231 1.780257 17 P 2.418364 2.418232 1.816385 2.418249 2.418364 16 17 16 H 0.000000 17 P 2.418333 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3092153 3.3090317 3.3088372 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807303154 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. SCF Done: E(RB3LYP) = -500.827011701 A.U. after 5 cycles Convg = 0.5460D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000784 -0.000003440 -0.000000726 2 1 0.000000198 -0.000002150 0.000000547 3 1 0.000004921 0.000001028 -0.000000863 4 1 -0.000001905 0.000001336 -0.000001906 5 6 0.000003382 -0.000005070 0.000000028 6 1 -0.000002164 -0.000000257 -0.000000601 7 1 0.000001388 0.000002300 -0.000000027 8 1 0.000001380 0.000003284 0.000000606 9 6 0.000003946 -0.000002637 -0.000000268 10 1 -0.000000502 -0.000001375 0.000000396 11 1 -0.000002329 0.000001335 0.000000138 12 1 -0.000000753 -0.000001456 -0.000000532 13 6 -0.000000755 -0.000002927 0.000001040 14 1 0.000005142 0.000001079 0.000000990 15 1 0.000000174 -0.000002408 -0.000000695 16 1 -0.000002143 0.000001471 0.000001883 17 15 -0.000009196 0.000009887 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009887 RMS 0.000002759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004672 RMS 0.000001796 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. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-08 DEPred=-9.07D-09 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00233 0.00945 0.00949 0.00951 0.04464 Eigenvalues --- 0.05321 0.05365 0.06057 0.06100 0.06102 Eigenvalues --- 0.06103 0.06104 0.06105 0.06111 0.06189 Eigenvalues --- 0.14692 0.14697 0.15177 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16220 0.17067 0.24689 Eigenvalues --- 0.24878 0.24902 0.25458 0.34424 0.34434 Eigenvalues --- 0.34435 0.34436 0.34438 0.34439 0.34439 Eigenvalues --- 0.34440 0.34440 0.34441 0.34555 0.36249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.72481531D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.04405 -2.35665 0.45642 -0.14383 Iteration 1 RMS(Cart)= 0.00041819 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00000 -0.00002 0.00002 -0.00001 2.06601 R2 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R3 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R4 3.43247 0.00000 -0.00002 0.00000 -0.00003 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06603 0.00000 -0.00002 0.00001 -0.00001 2.06602 R7 2.06603 0.00000 -0.00002 0.00001 -0.00001 2.06602 R8 3.43251 0.00000 -0.00006 0.00003 -0.00003 3.43248 R9 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R10 2.06603 0.00000 -0.00002 0.00001 -0.00001 2.06602 R11 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R12 3.43238 0.00000 0.00003 0.00000 0.00003 3.43241 R13 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R14 2.06601 0.00000 -0.00002 0.00002 -0.00001 2.06601 R15 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R16 3.43247 0.00000 -0.00002 0.00000 -0.00003 3.43244 A1 1.90261 0.00000 -0.00005 0.00002 -0.00003 1.90258 A2 1.90261 0.00000 0.00001 0.00000 0.00002 1.90263 A3 1.91867 0.00000 0.00008 -0.00004 0.00004 1.91871 A4 1.90256 0.00000 0.00001 -0.00001 0.00001 1.90257 A5 1.91852 0.00000 -0.00006 0.00005 -0.00002 1.91850 A6 1.91863 0.00000 0.00001 -0.00002 -0.00001 1.91861 A7 1.90262 0.00000 -0.00003 0.00000 -0.00003 1.90259 A8 1.90261 0.00000 -0.00003 0.00000 -0.00003 1.90259 A9 1.91847 0.00000 0.00000 0.00003 0.00003 1.91851 A10 1.90257 0.00000 0.00009 -0.00003 0.00005 1.90262 A11 1.91867 0.00000 -0.00001 0.00000 -0.00001 1.91865 A12 1.91866 0.00000 -0.00001 0.00000 -0.00001 1.91865 A13 1.90258 0.00000 0.00001 -0.00001 0.00001 1.90258 A14 1.90262 0.00000 -0.00004 0.00002 -0.00002 1.90260 A15 1.91855 0.00000 0.00004 -0.00001 0.00003 1.91858 A16 1.90258 0.00000 0.00002 -0.00001 0.00001 1.90258 A17 1.91872 0.00000 -0.00006 0.00002 -0.00004 1.91867 A18 1.91855 0.00000 0.00004 -0.00001 0.00003 1.91858 A19 1.90261 0.00000 -0.00005 0.00002 -0.00003 1.90258 A20 1.90256 0.00000 0.00001 -0.00001 0.00001 1.90257 A21 1.91852 0.00000 -0.00006 0.00004 -0.00002 1.91850 A22 1.90261 0.00000 0.00001 0.00000 0.00002 1.90263 A23 1.91867 0.00000 0.00008 -0.00004 0.00004 1.91871 A24 1.91863 0.00000 0.00001 -0.00002 -0.00001 1.91861 A25 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A26 1.91078 0.00000 0.00000 -0.00001 -0.00001 1.91077 A27 1.91063 0.00000 0.00003 -0.00002 0.00000 1.91063 A28 1.91064 0.00000 -0.00002 0.00002 0.00000 1.91064 A29 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A30 1.91078 0.00000 0.00000 -0.00001 -0.00001 1.91077 D1 -3.14003 0.00000 -0.00058 -0.00019 -0.00076 -3.14079 D2 1.04875 0.00000 -0.00055 -0.00021 -0.00076 1.04799 D3 -1.04591 0.00000 -0.00056 -0.00018 -0.00074 -1.04665 D4 -1.04562 0.00000 -0.00063 -0.00016 -0.00079 -1.04642 D5 -3.14003 0.00000 -0.00060 -0.00018 -0.00079 -3.14082 D6 1.04849 0.00000 -0.00061 -0.00015 -0.00077 1.04773 D7 1.04869 0.00000 -0.00065 -0.00015 -0.00080 1.04789 D8 -1.04572 0.00000 -0.00062 -0.00018 -0.00080 -1.04652 D9 -3.14038 0.00000 -0.00063 -0.00015 -0.00078 -3.14115 D10 1.04684 0.00000 0.00014 0.00003 0.00017 1.04701 D11 3.14133 0.00000 0.00012 0.00004 0.00016 3.14149 D12 -1.04736 0.00000 0.00011 0.00005 0.00015 -1.04721 D13 3.14122 0.00000 0.00010 0.00006 0.00015 3.14137 D14 -1.04748 0.00000 0.00008 0.00006 0.00014 -1.04734 D15 1.04701 0.00000 0.00006 0.00007 0.00013 1.04714 D16 -1.04753 0.00000 0.00018 0.00001 0.00020 -1.04734 D17 1.04696 0.00000 0.00017 0.00002 0.00019 1.04714 D18 3.14145 0.00000 0.00015 0.00002 0.00018 -3.14156 D19 3.14139 0.00000 0.00001 0.00004 0.00005 3.14144 D20 1.04708 0.00000 0.00002 0.00002 0.00004 1.04712 D21 -1.04723 0.00000 0.00004 0.00000 0.00004 -1.04719 D22 -1.04738 0.00000 0.00001 0.00003 0.00004 -1.04734 D23 3.14150 0.00000 0.00003 0.00001 0.00004 3.14153 D24 1.04718 0.00000 0.00004 -0.00001 0.00003 1.04722 D25 1.04703 0.00000 0.00002 0.00003 0.00004 1.04707 D26 -1.04728 0.00000 0.00003 0.00001 0.00004 -1.04724 D27 -3.14159 0.00000 0.00004 -0.00001 0.00003 -3.14156 D28 -1.04869 0.00000 0.00066 0.00018 0.00084 -1.04785 D29 1.04543 0.00000 0.00068 0.00018 0.00086 1.04629 D30 3.13984 0.00000 0.00065 0.00021 0.00086 3.14070 D31 1.04571 0.00000 0.00061 0.00020 0.00081 1.04653 D32 3.13983 0.00000 0.00063 0.00021 0.00084 3.14067 D33 -1.04895 0.00000 0.00060 0.00023 0.00083 -1.04811 D34 3.14018 0.00000 0.00068 0.00017 0.00085 3.14103 D35 -1.04888 0.00000 0.00070 0.00018 0.00087 -1.04801 D36 1.04552 0.00000 0.00067 0.00020 0.00087 1.04639 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001426 0.000060 NO RMS Displacement 0.000418 0.000040 NO Predicted change in Energy=-1.172827D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523538 -2.734103 1.483141 2 1 0 4.616786 -2.729065 1.490505 3 1 0 3.162601 -1.702136 1.490961 4 1 0 3.163666 -3.244042 2.380770 5 6 0 1.101789 -3.590004 0.000005 6 1 0 0.729409 -2.562081 0.000207 7 1 0 0.729026 -4.103639 -0.890224 8 1 0 0.729032 -4.103988 0.890035 9 6 0 3.523385 -5.302841 -0.000168 10 1 0 3.162922 -5.825332 -0.890313 11 1 0 4.616641 -5.311788 -0.000233 12 1 0 3.163026 -5.825468 0.889939 13 6 0 3.523531 -2.733815 -1.482978 14 1 0 3.162492 -1.701883 -1.490659 15 1 0 4.616779 -2.728668 -1.490284 16 1 0 3.163756 -3.243653 -2.380704 17 15 0 2.918180 -3.590280 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093284 0.000000 3 H 1.093294 1.780235 0.000000 4 H 1.093290 1.780262 1.780235 0.000000 5 C 2.965996 3.913823 3.167640 3.168449 0.000000 6 H 3.167939 4.166602 2.980314 3.472427 1.093295 7 H 3.913794 4.761512 4.166478 4.167226 1.093288 8 H 3.168221 4.167206 3.471637 2.981482 1.093288 9 C 2.966247 3.168904 3.913911 3.168109 2.966132 10 H 3.913952 4.167599 4.761428 4.166897 3.168221 11 H 3.168553 2.982072 4.167430 3.472158 3.913914 12 H 3.168342 3.473011 4.166904 2.980995 3.168277 13 C 2.966119 3.168096 3.168429 3.913870 2.965996 14 H 3.168489 3.472379 2.981620 4.167279 3.167583 15 H 3.168037 2.980789 3.472206 4.166798 3.913824 16 H 3.913870 4.166816 4.167260 4.761473 3.168508 17 P 1.816372 2.418380 2.418221 2.418307 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780244 0.000000 8 H 1.780245 1.780259 0.000000 9 C 3.913830 3.168394 3.168299 0.000000 10 H 4.166991 2.981287 3.472245 1.093292 0.000000 11 H 4.761455 4.167163 4.167116 1.093292 1.780244 12 H 4.166990 3.472467 2.981245 1.093292 1.780252 13 C 3.168035 3.168127 3.913795 2.966247 3.168401 14 H 2.980355 3.471414 4.166478 3.913912 4.166923 15 H 4.166648 4.167162 4.761512 3.168962 3.473182 16 H 3.472653 2.981445 4.167228 3.168049 2.980995 17 P 2.418245 2.418353 2.418352 1.816353 2.418266 11 12 13 14 15 11 H 0.000000 12 H 1.780244 0.000000 13 C 3.168495 3.913951 0.000000 14 H 4.167413 4.761428 1.093294 0.000000 15 H 2.982073 4.167616 1.093284 1.780235 0.000000 16 H 3.471987 4.166878 1.093290 1.780235 1.780262 17 P 2.418338 2.418265 1.816371 2.418222 2.418379 16 17 16 H 0.000000 17 P 2.418306 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3092423 3.3090484 3.3088657 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6816231131 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 6256988 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011719 A.U. after 5 cycles Convg = 0.4992D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001783 0.000003116 0.000000179 2 1 0.000002110 -0.000003806 -0.000001400 3 1 0.000001614 0.000000071 0.000001888 4 1 0.000000197 0.000000088 0.000001520 5 6 0.000000078 0.000005108 -0.000000014 6 1 0.000000481 0.000000679 -0.000000193 7 1 -0.000001054 -0.000001979 -0.000000266 8 1 -0.000001062 -0.000001606 0.000000454 9 6 -0.000002730 -0.000000662 -0.000000074 10 1 -0.000000165 0.000000943 -0.000000142 11 1 0.000001075 -0.000000748 0.000000126 12 1 -0.000000293 0.000000856 0.000000054 13 6 -0.000001822 0.000003213 -0.000000145 14 1 0.000001757 0.000000122 -0.000001763 15 1 0.000002136 -0.000003994 0.000001275 16 1 0.000000060 0.000000212 -0.000001533 17 15 -0.000000598 -0.000001615 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005108 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004909 RMS 0.000001430 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. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-08 DEPred=-1.17D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.49D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00176 0.00945 0.00950 0.00951 0.03499 Eigenvalues --- 0.05321 0.05360 0.06047 0.06100 0.06102 Eigenvalues --- 0.06103 0.06104 0.06105 0.06113 0.06315 Eigenvalues --- 0.14312 0.14692 0.14827 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16228 0.17777 0.24749 Eigenvalues --- 0.24878 0.24909 0.26213 0.34433 0.34435 Eigenvalues --- 0.34436 0.34438 0.34439 0.34439 0.34440 Eigenvalues --- 0.34440 0.34441 0.34469 0.34528 0.37792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.00561482D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.70297 -1.62872 0.93885 -0.00041 -0.01269 Iteration 1 RMS(Cart)= 0.00013454 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00000 0.00001 0.00000 0.00001 2.06601 R2 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06603 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00000 0.00000 0.00000 0.00001 3.43245 R5 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06603 R6 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R7 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R8 3.43248 0.00000 0.00000 0.00000 0.00000 3.43248 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43241 0.00000 0.00001 -0.00001 0.00000 3.43241 R13 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06602 R14 2.06601 0.00000 0.00001 0.00000 0.00001 2.06601 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43244 0.00000 0.00000 0.00000 0.00001 3.43245 A1 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A2 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A3 1.91871 0.00000 -0.00004 -0.00001 -0.00005 1.91866 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91850 0.00000 0.00004 0.00001 0.00004 1.91854 A6 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A7 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90260 A8 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90260 A9 1.91851 0.00000 0.00005 -0.00002 0.00003 1.91853 A10 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A11 1.91865 0.00000 -0.00001 0.00000 -0.00001 1.91864 A12 1.91865 0.00000 -0.00001 0.00000 -0.00001 1.91864 A13 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A14 1.90260 0.00000 0.00001 0.00001 0.00001 1.90261 A15 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A16 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A17 1.91867 0.00000 -0.00002 0.00000 -0.00002 1.91865 A18 1.91858 0.00000 0.00001 0.00000 0.00001 1.91858 A19 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A20 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A21 1.91850 0.00000 0.00004 0.00000 0.00004 1.91854 A22 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A23 1.91871 0.00000 -0.00004 -0.00001 -0.00005 1.91866 A24 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A25 1.91050 0.00000 0.00003 0.00001 0.00004 1.91054 A26 1.91077 0.00000 -0.00004 0.00000 -0.00004 1.91073 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91064 A29 1.91050 0.00000 0.00003 0.00001 0.00004 1.91054 A30 1.91077 0.00000 -0.00004 0.00000 -0.00004 1.91073 D1 -3.14079 0.00000 -0.00024 -0.00003 -0.00026 -3.14105 D2 1.04799 0.00000 -0.00024 -0.00002 -0.00026 1.04773 D3 -1.04665 0.00000 -0.00017 -0.00002 -0.00019 -1.04684 D4 -1.04642 0.00000 -0.00024 -0.00002 -0.00026 -1.04667 D5 -3.14082 0.00000 -0.00024 -0.00001 -0.00025 -3.14107 D6 1.04773 0.00000 -0.00018 -0.00001 -0.00018 1.04754 D7 1.04789 0.00000 -0.00022 -0.00001 -0.00023 1.04766 D8 -1.04652 0.00000 -0.00022 0.00000 -0.00022 -1.04674 D9 -3.14115 0.00000 -0.00015 0.00000 -0.00015 -3.14131 D10 1.04701 0.00000 0.00007 0.00001 0.00008 1.04710 D11 3.14149 0.00000 0.00005 0.00001 0.00006 3.14155 D12 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04718 D13 3.14137 0.00000 0.00008 0.00002 0.00010 3.14147 D14 -1.04734 0.00000 0.00006 0.00002 0.00008 -1.04726 D15 1.04714 0.00000 0.00004 0.00001 0.00005 1.04719 D16 -1.04734 0.00000 0.00006 0.00000 0.00006 -1.04728 D17 1.04714 0.00000 0.00003 0.00000 0.00004 1.04718 D18 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D19 3.14144 0.00000 0.00004 0.00001 0.00005 3.14149 D20 1.04712 0.00000 0.00002 0.00001 0.00003 1.04715 D21 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D22 -1.04734 0.00000 0.00003 0.00001 0.00004 -1.04730 D23 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D24 1.04722 0.00000 -0.00001 0.00000 0.00000 1.04722 D25 1.04707 0.00000 0.00002 0.00000 0.00003 1.04710 D26 -1.04724 0.00000 0.00000 0.00000 0.00001 -1.04724 D27 -3.14156 0.00000 -0.00002 0.00000 -0.00001 -3.14157 D28 -1.04785 0.00000 0.00020 0.00002 0.00022 -1.04763 D29 1.04629 0.00000 0.00026 0.00003 0.00029 1.04659 D30 3.14070 0.00000 0.00026 0.00002 0.00029 3.14099 D31 1.04653 0.00000 0.00020 0.00003 0.00023 1.04675 D32 3.14067 0.00000 0.00026 0.00004 0.00030 3.14097 D33 -1.04811 0.00000 0.00026 0.00003 0.00030 -1.04782 D34 3.14103 0.00000 0.00018 0.00001 0.00019 3.14122 D35 -1.04801 0.00000 0.00024 0.00002 0.00026 -1.04775 D36 1.04639 0.00000 0.00024 0.00002 0.00026 1.04665 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000474 0.000060 NO RMS Displacement 0.000135 0.000040 NO Predicted change in Energy=-1.231688D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523526 -2.734093 1.483147 2 1 0 4.616777 -2.729289 1.490564 3 1 0 3.162802 -1.702053 1.490918 4 1 0 3.163509 -3.243927 2.380780 5 6 0 1.101747 -3.590051 0.000005 6 1 0 0.729295 -2.562155 0.000151 7 1 0 0.729018 -4.103773 -0.890192 8 1 0 0.729023 -4.104025 0.890058 9 6 0 3.523410 -5.302784 -0.000171 10 1 0 3.162997 -5.825282 -0.890331 11 1 0 4.616669 -5.311668 -0.000217 12 1 0 3.163069 -5.825434 0.889928 13 6 0 3.523518 -2.733799 -1.482981 14 1 0 3.162724 -1.701782 -1.490588 15 1 0 4.616770 -2.728919 -1.490359 16 1 0 3.163568 -3.243505 -2.380712 17 15 0 2.918138 -3.590247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093293 1.780241 0.000000 4 H 1.093292 1.780260 1.780234 0.000000 5 C 2.966039 3.913837 3.167856 3.168400 0.000000 6 H 3.168053 4.166747 2.980623 3.472406 1.093294 7 H 3.913826 4.761500 4.166683 4.167174 1.093292 8 H 3.168235 4.167150 3.471856 2.981399 1.093292 9 C 2.966211 3.168694 3.913905 3.168178 2.966127 10 H 3.913927 4.167411 4.761446 4.166960 3.168234 11 H 3.168473 2.981796 4.167318 3.472228 3.913904 12 H 3.168316 3.472772 4.166949 2.981076 3.168272 13 C 2.966128 3.168155 3.168389 3.913883 2.966040 14 H 3.168430 3.472364 2.981506 4.167218 3.167816 15 H 3.168114 2.980923 3.472245 4.166883 3.913837 16 H 3.913883 4.166895 4.167205 4.761492 3.168440 17 P 1.816375 2.418348 2.418259 2.418317 1.816392 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780252 1.780250 0.000000 9 C 3.913838 3.168343 3.168302 0.000000 10 H 4.166997 2.981250 3.472282 1.093291 0.000000 11 H 4.761460 4.167121 4.167108 1.093295 1.780243 12 H 4.167007 3.472398 2.981247 1.093291 1.780258 13 C 3.168095 3.168195 3.913826 2.966211 3.168356 14 H 2.980624 3.471737 4.166671 3.913906 4.166961 15 H 4.166760 4.167138 4.761499 3.168734 3.472889 16 H 3.472525 2.981400 4.167186 3.168137 2.981076 17 P 2.418265 2.418346 2.418346 1.816353 2.418269 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168434 3.913927 0.000000 14 H 4.167306 4.761446 1.093293 0.000000 15 H 2.981798 4.167423 1.093287 1.780241 0.000000 16 H 3.472112 4.166947 1.093292 1.780234 1.780260 17 P 2.418326 2.418269 1.816375 2.418259 2.418347 16 17 16 H 0.000000 17 P 2.418317 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091718 3.3090469 3.3089153 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813332244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. SCF Done: E(RB3LYP) = -500.827011721 A.U. after 4 cycles Convg = 0.8472D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000130 0.000001474 0.000000131 2 1 0.000000712 -0.000001506 -0.000000240 3 1 0.000000734 -0.000000280 0.000000243 4 1 0.000000398 -0.000000410 0.000000200 5 6 -0.000000922 0.000001987 -0.000000013 6 1 0.000000874 0.000001050 -0.000000072 7 1 -0.000000293 0.000000311 0.000000271 8 1 -0.000000298 0.000000451 -0.000000193 9 6 -0.000001033 0.000000229 0.000000003 10 1 -0.000000841 0.000000114 -0.000000065 11 1 -0.000000443 -0.000001311 0.000000079 12 1 -0.000000949 0.000000067 -0.000000004 13 6 0.000000124 0.000001454 -0.000000150 14 1 0.000000850 -0.000000235 -0.000000160 15 1 0.000000716 -0.000001635 0.000000161 16 1 0.000000282 -0.000000322 -0.000000201 17 15 -0.000000041 -0.000001436 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000916 RMS 0.000000295 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.29D-09 DEPred=-1.23D-09 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00944 0.00948 0.00950 0.02984 Eigenvalues --- 0.05321 0.05363 0.05935 0.06075 0.06100 Eigenvalues --- 0.06103 0.06104 0.06105 0.06105 0.06121 Eigenvalues --- 0.14198 0.14692 0.14848 0.15679 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16073 0.16980 0.24773 Eigenvalues --- 0.24878 0.24917 0.25848 0.34335 0.34433 Eigenvalues --- 0.34435 0.34436 0.34438 0.34439 0.34440 Eigenvalues --- 0.34440 0.34441 0.34442 0.34511 0.37182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.14487247D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.22538 -0.29748 0.10590 -0.02902 -0.00478 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43248 0.00000 0.00000 0.00000 0.00000 3.43249 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 A1 1.90259 0.00000 0.00000 0.00000 0.00001 1.90259 A2 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91866 0.00000 -0.00001 0.00000 -0.00001 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91854 0.00000 0.00001 0.00000 0.00001 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90260 0.00000 0.00000 0.00000 0.00001 1.90260 A8 1.90260 0.00000 0.00000 0.00000 0.00001 1.90260 A9 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A12 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A13 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91859 0.00000 0.00000 0.00000 0.00000 1.91858 A16 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A17 1.91865 0.00000 0.00000 0.00000 0.00001 1.91866 A18 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A19 1.90259 0.00000 0.00000 0.00000 0.00001 1.90259 A20 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A21 1.91854 0.00000 0.00001 0.00000 0.00001 1.91855 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A23 1.91866 0.00000 -0.00001 0.00000 -0.00001 1.91865 A24 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A25 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A30 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 D1 -3.14105 0.00000 -0.00002 0.00000 -0.00001 -3.14107 D2 1.04773 0.00000 -0.00002 0.00000 -0.00001 1.04772 D3 -1.04684 0.00000 -0.00001 0.00000 -0.00001 -1.04684 D4 -1.04667 0.00000 -0.00001 0.00001 -0.00001 -1.04668 D5 -3.14107 0.00000 -0.00001 0.00000 -0.00001 -3.14108 D6 1.04754 0.00000 -0.00001 0.00001 0.00000 1.04754 D7 1.04766 0.00000 -0.00001 0.00001 0.00000 1.04766 D8 -1.04674 0.00000 -0.00001 0.00001 0.00000 -1.04674 D9 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D10 1.04710 0.00000 0.00001 0.00000 0.00001 1.04710 D11 3.14155 0.00000 0.00000 0.00000 0.00001 3.14156 D12 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04717 D13 3.14147 0.00000 0.00001 0.00000 0.00002 3.14148 D14 -1.04726 0.00000 0.00001 0.00001 0.00001 -1.04725 D15 1.04719 0.00000 0.00001 0.00001 0.00001 1.04721 D16 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04727 D17 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D18 -3.14155 0.00000 0.00000 0.00001 0.00000 -3.14155 D19 3.14149 0.00000 0.00001 0.00001 0.00001 3.14150 D20 1.04715 0.00000 0.00000 0.00000 0.00001 1.04716 D21 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D22 -1.04730 0.00000 0.00000 0.00001 0.00001 -1.04729 D23 3.14155 0.00000 0.00000 0.00000 0.00001 3.14156 D24 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D25 1.04710 0.00000 0.00000 0.00001 0.00001 1.04711 D26 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 -1.04763 0.00000 0.00001 0.00000 0.00002 -1.04761 D29 1.04659 0.00000 0.00002 0.00000 0.00002 1.04661 D30 3.14099 0.00000 0.00002 0.00001 0.00002 3.14101 D31 1.04675 0.00000 0.00001 0.00001 0.00002 1.04677 D32 3.14097 0.00000 0.00002 0.00001 0.00003 3.14100 D33 -1.04782 0.00000 0.00002 0.00001 0.00003 -1.04779 D34 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D35 -1.04775 0.00000 0.00001 0.00000 0.00002 -1.04773 D36 1.04665 0.00000 0.00001 0.00000 0.00002 1.04667 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-4.341453D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0101 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0119 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9314 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0091 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9244 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9289 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0107 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0107 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9238 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0107 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9299 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9299 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0099 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0116 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9268 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0099 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9308 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9268 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0101 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0091 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9245 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0119 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9314 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9288 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4656 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4767 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4714 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4656 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4767 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9692 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0307 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9794 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9699 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.9701 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0199 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0266 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9736 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9837 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9941 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9976 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.999 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9929 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0037 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9997 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0046 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9988 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9977 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9942 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9975 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9991 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0057 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9977 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.001 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9945 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0022 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9988 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0247 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.965 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9652 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9746 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9643 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0355 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9789 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0314 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523526 -2.734093 1.483147 2 1 0 4.616777 -2.729289 1.490564 3 1 0 3.162802 -1.702053 1.490918 4 1 0 3.163509 -3.243927 2.380780 5 6 0 1.101747 -3.590051 0.000005 6 1 0 0.729295 -2.562155 0.000151 7 1 0 0.729018 -4.103773 -0.890192 8 1 0 0.729023 -4.104025 0.890058 9 6 0 3.523410 -5.302784 -0.000171 10 1 0 3.162997 -5.825282 -0.890331 11 1 0 4.616669 -5.311668 -0.000217 12 1 0 3.163069 -5.825434 0.889928 13 6 0 3.523518 -2.733799 -1.482981 14 1 0 3.162724 -1.701782 -1.490588 15 1 0 4.616770 -2.728919 -1.490359 16 1 0 3.163568 -3.243505 -2.380712 17 15 0 2.918138 -3.590247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093293 1.780241 0.000000 4 H 1.093292 1.780260 1.780234 0.000000 5 C 2.966039 3.913837 3.167856 3.168400 0.000000 6 H 3.168053 4.166747 2.980623 3.472406 1.093294 7 H 3.913826 4.761500 4.166683 4.167174 1.093292 8 H 3.168235 4.167150 3.471856 2.981399 1.093292 9 C 2.966211 3.168694 3.913905 3.168178 2.966127 10 H 3.913927 4.167411 4.761446 4.166960 3.168234 11 H 3.168473 2.981796 4.167318 3.472228 3.913904 12 H 3.168316 3.472772 4.166949 2.981076 3.168272 13 C 2.966128 3.168155 3.168389 3.913883 2.966040 14 H 3.168430 3.472364 2.981506 4.167218 3.167816 15 H 3.168114 2.980923 3.472245 4.166883 3.913837 16 H 3.913883 4.166895 4.167205 4.761492 3.168440 17 P 1.816375 2.418348 2.418259 2.418317 1.816392 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780252 1.780250 0.000000 9 C 3.913838 3.168343 3.168302 0.000000 10 H 4.166997 2.981250 3.472282 1.093291 0.000000 11 H 4.761460 4.167121 4.167108 1.093295 1.780243 12 H 4.167007 3.472398 2.981247 1.093291 1.780258 13 C 3.168095 3.168195 3.913826 2.966211 3.168356 14 H 2.980624 3.471737 4.166671 3.913906 4.166961 15 H 4.166760 4.167138 4.761499 3.168734 3.472889 16 H 3.472525 2.981400 4.167186 3.168137 2.981076 17 P 2.418265 2.418346 2.418346 1.816353 2.418269 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168434 3.913927 0.000000 14 H 4.167306 4.761446 1.093293 0.000000 15 H 2.981798 4.167423 1.093287 1.780241 0.000000 16 H 3.472112 4.166947 1.093292 1.780234 1.780260 17 P 2.418326 2.418269 1.816375 2.418259 2.418347 16 17 16 H 0.000000 17 P 2.418317 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091718 3.3090469 3.3089153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50570 1.50577 Alpha virt. eigenvalues -- 1.50586 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14681 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135743 0.377518 0.377511 0.377514 -0.032272 -0.001797 2 H 0.377518 0.484050 -0.016361 -0.016358 0.001668 0.000006 3 H 0.377511 -0.016361 0.484062 -0.016362 -0.001798 0.000786 4 H 0.377514 -0.016358 -0.016362 0.484053 -0.001794 -0.000137 5 C -0.032272 0.001668 -0.001798 -0.001794 5.135751 0.377511 6 H -0.001797 0.000006 0.000786 -0.000137 0.377511 0.484066 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001794 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032263 -0.001793 0.001668 -0.001796 -0.032268 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001794 0.000784 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001796 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032266 -0.001796 -0.001794 0.001668 -0.032272 -0.001796 14 H -0.001794 -0.000137 0.000784 0.000006 -0.001798 0.000786 15 H -0.001796 0.000786 -0.000137 0.000006 0.001668 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001793 -0.000137 17 P 0.345292 -0.021438 -0.021431 -0.021433 0.345297 -0.021433 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032263 0.001668 -0.001794 -0.001796 2 H -0.000029 0.000006 -0.001793 0.000006 0.000784 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001796 0.000006 -0.000137 0.000785 5 C 0.377515 0.377515 -0.032268 -0.001796 0.001668 -0.001796 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484056 -0.016360 -0.001794 0.000785 0.000006 -0.000137 8 H -0.016360 0.484056 -0.001794 -0.000137 0.000006 0.000785 9 C -0.001794 -0.001794 5.135732 0.377513 0.377516 0.377513 10 H 0.000785 -0.000137 0.377513 0.484051 -0.016360 -0.016359 11 H 0.000006 0.000006 0.377516 -0.016360 0.484051 -0.016360 12 H -0.000137 0.000785 0.377513 -0.016359 -0.016360 0.484051 13 C -0.001795 0.001668 -0.032263 -0.001796 -0.001794 0.001668 14 H -0.000138 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000785 0.000006 -0.001797 0.000785 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345288 -0.021432 -0.021437 -0.021432 13 14 15 16 17 1 C -0.032266 -0.001794 -0.001796 0.001668 0.345292 2 H -0.001796 -0.000137 0.000786 0.000006 -0.021438 3 H -0.001794 0.000784 -0.000137 0.000006 -0.021431 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021433 5 C -0.032272 -0.001798 0.001668 -0.001793 0.345297 6 H -0.001796 0.000786 0.000006 -0.000137 -0.021433 7 H -0.001795 -0.000138 0.000006 0.000785 -0.021436 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 9 C -0.032263 0.001668 -0.001792 -0.001797 0.345288 10 H -0.001796 0.000006 -0.000137 0.000785 -0.021432 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021437 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021432 13 C 5.135743 0.377511 0.377518 0.377514 0.345292 14 H 0.377511 0.484062 -0.016361 -0.016362 -0.021431 15 H 0.377518 -0.016361 0.484050 -0.016358 -0.021438 16 H 0.377514 -0.016362 -0.016358 0.484053 -0.021433 17 P 0.345292 -0.021431 -0.021438 -0.021433 13.150631 Mulliken atomic charges: 1 1 C -0.511011 2 H 0.193220 3 H 0.193217 4 H 0.193220 5 C -0.511008 6 H 0.193211 7 H 0.193216 8 H 0.193216 9 C -0.511007 10 H 0.193222 11 H 0.193224 12 H 0.193222 13 C -0.511011 14 H 0.193217 15 H 0.193220 16 H 0.193220 17 P 0.725412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068636 9 C 0.068662 13 C 0.068645 17 P 0.725412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4424.9668 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0163 Y= -17.2446 Z= 0.0000 Tot= 22.2223 Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6364 YY= 30.6483 ZZ= -31.2639 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6295 YY= 27.6414 ZZ= -34.2708 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.6325 YYY= 112.8251 ZZZ= 0.0005 XYY= 90.5836 XXY= -34.5970 XXZ= 0.0000 XZZ= -90.0842 YZZ= 113.8631 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.8316 YYYY= -1831.5216 ZZZZ= -235.0194 XXXY= 562.3571 XXXZ= 0.0001 YYYX= 311.2963 YYYZ= 0.0053 ZZZX= 0.0031 ZZZY= -0.0017 XXYY= -217.5944 XXZZ= -341.8102 YYZZ= -492.9473 XXYZ= 0.0000 YYXZ= -0.0031 ZZXY= 333.7233 N-N= 2.626813332244D+02 E-N=-1.693579817954D+03 KE= 4.978543075179D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm integral=grid=ul trafine\\P3freq\\1,1\C,3.5235258049,-2.7340934429,1.4831471523\H,4.616 7773306,-2.729289023,1.4905639062\H,3.1628018164,-1.7020526621,1.49091 7659\H,3.1635092175,-3.2439272,2.3807796227\C,1.1017465575,-3.59005131 34,0.0000048735\H,0.7292953837,-2.5621549283,0.0001513912\H,0.72901768 5,-4.1037726542,-0.8901917717\H,0.7290227156,-4.1040246455,0.890058159 2\C,3.5234103734,-5.3027844917,-0.0001714665\H,3.162996667,-5.82528235 53,-0.8903305288\H,4.6166691817,-5.3116681108,-0.0002167431\H,3.163069 1629,-5.8254340712,0.8899278808\C,3.5235181414,-2.7337992682,-1.482980 6879\H,3.1627236726,-1.7017819324,-1.4905883068\H,4.6167695804,-2.7289 186272,-1.4903587304\H,3.1635676365,-3.2435052089,-2.3807122509\P,2.91 81380728,-3.5902470649,-0.0000001585\\Version=EM64L-G09RevC.01\HF=-500 .8270117\RMSD=8.472e-09\RMSF=7.204e-07\Dipole=0.0000796,-0.0000455,0.\ Quadrupole=4.9288415,20.5506751,-25.4795166,-37.4129774,-0.0000015,0.0 000012\PG=C01 [X(C4H12P1)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 10 minutes 23.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:52:32 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------ P3freq ------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.5235258049,-2.7340934429,1.4831471523 H,0,4.6167773306,-2.729289023,1.4905639062 H,0,3.1628018164,-1.7020526621,1.490917659 H,0,3.1635092175,-3.2439272,2.3807796227 C,0,1.1017465575,-3.5900513134,0.0000048735 H,0,0.7292953837,-2.5621549283,0.0001513912 H,0,0.729017685,-4.1037726542,-0.8901917717 H,0,0.7290227156,-4.1040246455,0.8900581592 C,0,3.5234103734,-5.3027844917,-0.0001714665 H,0,3.162996667,-5.8252823553,-0.8903305288 H,0,4.6166691817,-5.3116681108,-0.0002167431 H,0,3.1630691629,-5.8254340712,0.8899278808 C,0,3.5235181414,-2.7337992682,-1.4829806879 H,0,3.1627236726,-1.7017819324,-1.4905883068 H,0,4.6167695804,-2.7289186272,-1.4903587304 H,0,3.1635676365,-3.2435052089,-2.3807122509 P,0,2.9181380728,-3.5902470649,-0.0000001585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8164 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) 1.8164 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) 1.8164 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0101 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0119 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9314 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0091 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9244 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9289 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0107 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0107 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9238 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0107 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0099 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0116 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9268 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0099 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9308 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9268 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0101 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0091 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9245 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0119 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9314 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9288 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4656 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4767 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4714 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4656 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4767 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -179.9692 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0307 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9794 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -59.9699 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -179.9701 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0199 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0266 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -59.9736 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9837 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9941 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 179.9976 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -59.999 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9929 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0037 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 59.9997 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0046 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 59.9988 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -179.9977 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9942 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.9975 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.9991 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0057 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.9977 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.001 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.9945 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0022 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9988 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -60.0247 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 59.965 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 179.9652 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 59.9746 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 179.9643 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0355 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 179.9789 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -60.0314 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 59.9688 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523526 -2.734093 1.483147 2 1 0 4.616777 -2.729289 1.490564 3 1 0 3.162802 -1.702053 1.490918 4 1 0 3.163509 -3.243927 2.380780 5 6 0 1.101747 -3.590051 0.000005 6 1 0 0.729295 -2.562155 0.000151 7 1 0 0.729018 -4.103773 -0.890192 8 1 0 0.729023 -4.104025 0.890058 9 6 0 3.523410 -5.302784 -0.000171 10 1 0 3.162997 -5.825282 -0.890331 11 1 0 4.616669 -5.311668 -0.000217 12 1 0 3.163069 -5.825434 0.889928 13 6 0 3.523518 -2.733799 -1.482981 14 1 0 3.162724 -1.701782 -1.490588 15 1 0 4.616770 -2.728919 -1.490359 16 1 0 3.163568 -3.243505 -2.380712 17 15 0 2.918138 -3.590247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093293 1.780241 0.000000 4 H 1.093292 1.780260 1.780234 0.000000 5 C 2.966039 3.913837 3.167856 3.168400 0.000000 6 H 3.168053 4.166747 2.980623 3.472406 1.093294 7 H 3.913826 4.761500 4.166683 4.167174 1.093292 8 H 3.168235 4.167150 3.471856 2.981399 1.093292 9 C 2.966211 3.168694 3.913905 3.168178 2.966127 10 H 3.913927 4.167411 4.761446 4.166960 3.168234 11 H 3.168473 2.981796 4.167318 3.472228 3.913904 12 H 3.168316 3.472772 4.166949 2.981076 3.168272 13 C 2.966128 3.168155 3.168389 3.913883 2.966040 14 H 3.168430 3.472364 2.981506 4.167218 3.167816 15 H 3.168114 2.980923 3.472245 4.166883 3.913837 16 H 3.913883 4.166895 4.167205 4.761492 3.168440 17 P 1.816375 2.418348 2.418259 2.418317 1.816392 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780252 1.780250 0.000000 9 C 3.913838 3.168343 3.168302 0.000000 10 H 4.166997 2.981250 3.472282 1.093291 0.000000 11 H 4.761460 4.167121 4.167108 1.093295 1.780243 12 H 4.167007 3.472398 2.981247 1.093291 1.780258 13 C 3.168095 3.168195 3.913826 2.966211 3.168356 14 H 2.980624 3.471737 4.166671 3.913906 4.166961 15 H 4.166760 4.167138 4.761499 3.168734 3.472889 16 H 3.472525 2.981400 4.167186 3.168137 2.981076 17 P 2.418265 2.418346 2.418346 1.816353 2.418269 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168434 3.913927 0.000000 14 H 4.167306 4.761446 1.093293 0.000000 15 H 2.981798 4.167423 1.093287 1.780241 0.000000 16 H 3.472112 4.166947 1.093292 1.780234 1.780260 17 P 2.418326 2.418269 1.816375 2.418259 2.418347 16 17 16 H 0.000000 17 P 2.418317 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091718 3.3090469 3.3089153 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813332244 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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=49170784. SCF Done: E(RB3LYP) = -500.827011721 A.U. after 1 cycles Convg = 0.6843D-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 0.10546328D+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=48167742. 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 2.75D+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 3.49D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.94D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50570 1.50577 Alpha virt. eigenvalues -- 1.50586 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14681 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135741 0.377518 0.377511 0.377515 -0.032272 -0.001797 2 H 0.377518 0.484051 -0.016361 -0.016358 0.001668 0.000006 3 H 0.377511 -0.016361 0.484063 -0.016362 -0.001798 0.000786 4 H 0.377515 -0.016358 -0.016362 0.484053 -0.001794 -0.000137 5 C -0.032272 0.001668 -0.001798 -0.001794 5.135751 0.377511 6 H -0.001797 0.000006 0.000786 -0.000137 0.377511 0.484066 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001794 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032263 -0.001793 0.001668 -0.001796 -0.032268 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001794 0.000784 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001796 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032266 -0.001796 -0.001794 0.001668 -0.032272 -0.001796 14 H -0.001794 -0.000137 0.000784 0.000006 -0.001798 0.000786 15 H -0.001796 0.000786 -0.000137 0.000006 0.001668 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001793 -0.000137 17 P 0.345292 -0.021438 -0.021431 -0.021433 0.345296 -0.021433 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032263 0.001668 -0.001794 -0.001796 2 H -0.000029 0.000006 -0.001793 0.000006 0.000784 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001796 0.000006 -0.000137 0.000785 5 C 0.377515 0.377515 -0.032268 -0.001796 0.001668 -0.001796 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484056 -0.016360 -0.001794 0.000785 0.000006 -0.000137 8 H -0.016360 0.484057 -0.001794 -0.000137 0.000006 0.000785 9 C -0.001794 -0.001794 5.135733 0.377513 0.377516 0.377513 10 H 0.000785 -0.000137 0.377513 0.484051 -0.016360 -0.016359 11 H 0.000006 0.000006 0.377516 -0.016360 0.484050 -0.016360 12 H -0.000137 0.000785 0.377513 -0.016359 -0.016360 0.484051 13 C -0.001795 0.001668 -0.032263 -0.001796 -0.001794 0.001668 14 H -0.000138 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000785 0.000006 -0.001797 0.000785 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345288 -0.021432 -0.021437 -0.021432 13 14 15 16 17 1 C -0.032266 -0.001794 -0.001796 0.001668 0.345292 2 H -0.001796 -0.000137 0.000786 0.000006 -0.021438 3 H -0.001794 0.000784 -0.000137 0.000006 -0.021431 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021433 5 C -0.032272 -0.001798 0.001668 -0.001793 0.345296 6 H -0.001796 0.000786 0.000006 -0.000137 -0.021433 7 H -0.001795 -0.000138 0.000006 0.000785 -0.021436 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 9 C -0.032263 0.001668 -0.001792 -0.001797 0.345288 10 H -0.001796 0.000006 -0.000137 0.000785 -0.021432 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021437 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021432 13 C 5.135741 0.377511 0.377518 0.377515 0.345292 14 H 0.377511 0.484063 -0.016361 -0.016362 -0.021431 15 H 0.377518 -0.016361 0.484051 -0.016358 -0.021438 16 H 0.377515 -0.016362 -0.016358 0.484053 -0.021434 17 P 0.345292 -0.021431 -0.021438 -0.021434 13.150631 Mulliken atomic charges: 1 1 C -0.511009 2 H 0.193219 3 H 0.193216 4 H 0.193219 5 C -0.511008 6 H 0.193211 7 H 0.193216 8 H 0.193216 9 C -0.511008 10 H 0.193222 11 H 0.193225 12 H 0.193222 13 C -0.511009 14 H 0.193216 15 H 0.193219 16 H 0.193219 17 P 0.725412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068646 5 C 0.068635 9 C 0.068661 13 C 0.068646 17 P 0.725412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269679 2 H 0.068832 3 H 0.068822 4 H 0.068829 5 C -0.269654 6 H 0.068805 7 H 0.068822 8 H 0.068822 9 C -0.269687 10 H 0.068823 11 H 0.068839 12 H 0.068823 13 C -0.269679 14 H 0.068822 15 H 0.068832 16 H 0.068829 17 P 1.252797 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063195 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063205 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063201 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063195 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252797 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 4424.9668 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0163 Y= -17.2445 Z= 0.0000 Tot= 22.2223 Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6364 YY= 30.6483 ZZ= -31.2639 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6295 YY= 27.6413 ZZ= -34.2708 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.6323 YYY= 112.8253 ZZZ= 0.0005 XYY= 90.5836 XXY= -34.5971 XXZ= 0.0000 XZZ= -90.0842 YZZ= 113.8632 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.8313 YYYY= -1831.5229 ZZZZ= -235.0195 XXXY= 562.3568 XXXZ= 0.0001 YYYX= 311.2968 YYYZ= 0.0053 ZZZX= 0.0031 ZZZY= -0.0017 XXYY= -217.5944 XXZZ= -341.8102 YYZZ= -492.9474 XXYZ= 0.0000 YYXZ= -0.0031 ZZXY= 333.7234 N-N= 2.626813332244D+02 E-N=-1.693579809316D+03 KE= 4.978543046256D+02 Exact polarizability: 60.518 0.000 60.519 0.000 0.000 60.518 Approx polarizability: 83.288 -0.001 83.291 0.000 0.000 83.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6330 0.0021 0.0028 0.0030 5.1381 7.5743 Low frequencies --- 156.4446 192.0398 192.2775 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 -- 156.4440 192.0398 192.2773 Red. masses -- 1.0078 1.0256 1.0255 Frc consts -- 0.0145 0.0223 0.0223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 2 1 0.00 0.25 -0.15 -0.01 -0.34 0.21 -0.01 0.26 -0.13 3 1 -0.24 -0.08 0.15 0.31 0.12 -0.21 -0.24 -0.06 0.11 4 1 0.24 -0.17 0.00 -0.35 0.24 0.00 0.21 -0.13 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 -0.29 -0.02 -0.03 0.00 0.00 0.00 0.39 7 1 0.00 -0.25 0.14 0.01 -0.03 0.00 0.01 0.35 -0.22 8 1 0.00 0.25 0.14 0.01 -0.03 0.00 -0.01 -0.35 -0.22 9 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.02 10 1 0.23 0.08 -0.14 0.04 0.00 0.00 -0.11 -0.05 0.10 11 1 0.00 0.00 0.28 0.02 0.03 0.00 0.00 0.00 -0.11 12 1 -0.23 -0.08 -0.14 0.03 0.00 0.00 0.11 0.05 0.10 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 14 1 0.24 0.08 0.15 0.31 0.12 0.21 0.24 0.06 0.12 15 1 0.00 -0.25 -0.15 -0.01 -0.34 -0.21 0.01 -0.26 -0.13 16 1 -0.24 0.17 0.00 -0.35 0.24 0.00 -0.21 0.13 0.00 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 -- 192.7444 221.3739 221.4392 Red. masses -- 1.0255 2.3359 2.3364 Frc consts -- 0.0224 0.0674 0.0675 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 0.02 -0.07 0.02 -0.08 -0.12 0.21 0.15 -0.21 -0.12 3 1 0.09 0.04 -0.07 -0.09 -0.12 0.21 0.25 -0.07 0.12 4 1 -0.05 0.08 0.00 -0.16 -0.24 0.00 0.20 -0.14 0.00 5 6 0.00 0.00 0.02 0.00 0.17 0.00 0.00 0.00 -0.17 6 1 0.00 0.00 0.31 0.17 0.24 0.00 0.00 0.00 -0.24 7 1 -0.01 0.25 -0.12 -0.09 0.24 0.00 0.15 0.00 -0.24 8 1 0.01 -0.25 -0.12 -0.09 0.24 0.00 -0.15 0.00 -0.24 9 6 0.00 0.00 0.01 0.16 0.06 0.00 0.00 0.00 0.17 10 1 0.39 0.13 -0.23 0.26 0.00 0.00 0.04 -0.14 0.24 11 1 0.00 0.00 0.49 0.17 0.24 0.00 0.00 0.00 0.24 12 1 -0.39 -0.13 -0.23 0.26 0.00 0.00 -0.04 0.14 0.24 13 6 -0.02 -0.01 -0.01 -0.08 -0.12 -0.10 -0.14 0.10 0.00 14 1 -0.09 -0.04 -0.07 -0.09 -0.12 -0.21 -0.25 0.07 0.12 15 1 -0.02 0.07 0.02 -0.08 -0.12 -0.21 -0.15 0.21 -0.12 16 1 0.05 -0.08 0.00 -0.16 -0.24 0.00 -0.20 0.14 0.00 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 -- 268.9019 269.3145 269.4195 Red. masses -- 2.4724 2.4733 2.4738 Frc consts -- 0.1053 0.1057 0.1058 IR Inten -- 1.7681 1.7691 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.09 -0.08 -0.11 -0.05 -0.06 0.09 -0.10 2 1 0.12 -0.16 -0.33 -0.08 -0.12 0.06 -0.06 0.21 -0.08 3 1 0.24 0.01 -0.04 -0.08 -0.12 0.06 -0.16 0.06 -0.34 4 1 0.25 0.02 0.00 -0.16 -0.22 -0.14 -0.03 0.25 0.00 5 6 -0.14 0.02 0.00 0.00 0.00 0.15 0.02 0.15 0.00 6 1 -0.11 0.03 0.00 0.00 0.00 0.26 0.29 0.25 0.00 7 1 -0.15 0.03 0.00 -0.24 -0.01 0.25 -0.12 0.26 0.00 8 1 -0.15 0.03 0.00 0.24 0.01 0.25 -0.12 0.26 0.00 9 6 0.13 0.08 0.00 0.00 0.00 0.15 0.08 -0.12 0.00 10 1 0.27 -0.01 0.00 0.07 -0.22 0.25 0.11 -0.14 0.00 11 1 0.13 0.36 0.00 0.00 0.00 0.26 0.08 -0.05 0.00 12 1 0.27 -0.01 0.00 -0.07 0.22 0.25 0.11 -0.14 0.00 13 6 0.11 -0.04 0.09 0.08 0.11 -0.05 -0.06 0.09 0.10 14 1 0.24 0.01 0.04 0.08 0.12 0.06 -0.16 0.06 0.34 15 1 0.12 -0.16 0.33 0.08 0.12 0.06 -0.06 0.21 0.08 16 1 0.25 0.02 0.00 0.16 0.22 -0.14 -0.03 0.25 0.00 17 15 -0.13 -0.01 0.00 0.00 0.00 -0.13 0.01 -0.13 0.00 10 11 12 A A A Frequencies -- 614.4351 754.9227 754.9849 Red. masses -- 3.9109 3.5817 3.5813 Frc consts -- 0.8699 1.2027 1.2027 IR Inten -- 0.0000 4.2155 4.2175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.01 0.07 0.15 -0.10 -0.15 -0.20 2 1 -0.09 -0.12 -0.20 0.02 -0.02 -0.09 -0.10 -0.13 -0.32 3 1 -0.08 -0.12 -0.20 0.14 0.11 0.13 -0.09 -0.14 -0.32 4 1 -0.08 -0.11 -0.20 0.18 0.16 0.27 -0.02 -0.03 -0.10 5 6 0.26 0.00 0.00 0.30 -0.02 0.00 0.00 0.00 0.05 6 1 0.25 0.00 0.00 0.41 0.02 0.00 0.00 0.00 -0.09 7 1 0.25 0.00 0.00 0.26 0.03 -0.01 0.25 0.02 -0.06 8 1 0.25 0.00 0.00 0.26 0.03 0.01 -0.25 -0.02 -0.06 9 6 -0.09 0.24 0.00 -0.05 -0.01 0.00 0.00 0.00 0.05 10 1 -0.08 0.23 0.00 0.12 -0.10 -0.02 -0.07 0.24 -0.06 11 1 -0.09 0.23 0.00 -0.05 0.30 0.00 0.00 0.00 -0.09 12 1 -0.08 0.23 0.00 0.12 -0.10 0.02 0.07 -0.24 -0.06 13 6 -0.09 -0.12 0.21 0.01 0.07 -0.15 0.10 0.15 -0.20 14 1 -0.08 -0.12 0.20 0.14 0.11 -0.13 0.09 0.14 -0.32 15 1 -0.09 -0.12 0.20 0.02 -0.02 0.09 0.10 0.13 -0.32 16 1 -0.08 -0.11 0.20 0.18 0.16 -0.27 0.02 0.03 -0.10 17 15 0.00 0.00 0.00 -0.17 -0.06 0.00 0.00 0.00 0.18 13 14 15 A A A Frequencies -- 755.2453 821.7879 822.0931 Red. masses -- 3.5842 1.1709 1.1709 Frc consts -- 1.2045 0.4659 0.4663 IR Inten -- 4.2344 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.10 0.06 0.01 -0.03 -0.04 0.02 0.00 2 1 0.06 0.19 0.17 0.05 0.14 0.37 -0.03 -0.16 -0.17 3 1 -0.08 -0.04 -0.15 -0.15 -0.06 0.04 0.14 0.08 0.17 4 1 0.03 0.17 0.18 -0.23 -0.15 -0.23 0.08 -0.06 0.00 5 6 -0.12 -0.05 0.00 0.00 0.00 0.07 0.00 -0.07 0.00 6 1 0.15 0.05 0.00 0.00 0.00 -0.17 0.45 0.10 0.00 7 1 -0.25 0.08 -0.02 0.38 0.04 -0.12 -0.23 0.16 -0.04 8 1 -0.25 0.08 0.02 -0.38 -0.04 -0.12 -0.23 0.16 0.04 9 6 -0.11 0.31 0.00 0.00 0.00 -0.01 0.07 0.03 0.00 10 1 -0.11 0.31 0.00 0.02 -0.05 0.01 -0.23 0.16 0.04 11 1 -0.11 0.31 0.00 0.00 0.00 0.03 0.06 -0.46 0.00 12 1 -0.11 0.31 0.00 -0.02 0.05 0.01 -0.23 0.16 -0.04 13 6 0.06 0.01 -0.10 -0.06 -0.01 -0.03 -0.04 0.02 0.00 14 1 -0.08 -0.04 0.15 0.15 0.06 0.04 0.14 0.08 -0.17 15 1 0.06 0.19 -0.17 -0.05 -0.14 0.37 -0.03 -0.16 0.17 16 1 0.03 0.17 -0.18 0.23 0.15 -0.23 0.08 -0.06 0.00 17 15 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1853 972.0342 972.0858 Red. masses -- 1.1710 1.3000 1.3001 Frc consts -- 0.4664 0.7237 0.7238 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.07 0.05 0.00 0.04 0.05 -0.05 2 1 -0.01 -0.18 0.01 -0.06 -0.22 -0.24 0.03 -0.01 0.22 3 1 0.12 0.10 0.37 0.19 0.13 0.24 -0.02 0.03 0.22 4 1 -0.04 -0.25 -0.21 0.11 -0.08 0.00 -0.15 -0.22 -0.27 5 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 -0.08 0.00 6 1 0.00 0.00 0.04 0.00 0.00 -0.14 0.37 0.06 0.00 7 1 -0.08 0.00 0.02 0.32 0.04 -0.08 -0.19 0.12 -0.04 8 1 0.08 0.00 0.02 -0.32 -0.04 -0.08 -0.19 0.12 0.04 9 6 0.00 0.00 0.07 0.00 0.00 -0.08 -0.08 -0.03 0.00 10 1 -0.10 0.38 -0.12 0.07 -0.32 0.08 0.17 -0.14 -0.04 11 1 0.00 0.00 -0.18 0.00 0.00 0.14 -0.07 0.37 0.00 12 1 0.10 -0.38 -0.12 -0.07 0.32 0.08 0.17 -0.14 0.04 13 6 0.01 -0.06 -0.03 0.07 -0.05 0.00 0.04 0.05 0.05 14 1 -0.12 -0.10 0.37 -0.19 -0.13 0.24 -0.02 0.03 -0.22 15 1 0.01 0.18 0.01 0.06 0.22 -0.24 0.03 -0.01 -0.22 16 1 0.04 0.25 -0.21 -0.11 0.08 0.00 -0.15 -0.22 0.27 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 -- 1012.9348 1012.9930 1013.0549 Red. masses -- 1.5950 1.5947 1.5945 Frc consts -- 0.9642 0.9642 0.9641 IR Inten -- 77.7110 77.7074 77.7107 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.01 -0.02 -0.03 0.06 0.03 0.07 -0.03 2 1 0.08 0.27 0.32 -0.01 0.05 -0.12 0.03 -0.07 0.19 3 1 -0.24 -0.15 -0.22 0.05 0.00 -0.12 0.02 0.06 0.30 4 1 -0.19 0.07 -0.05 0.12 0.17 0.22 -0.10 -0.21 -0.23 5 6 0.03 -0.04 0.00 0.00 0.00 0.10 0.01 0.09 0.00 6 1 0.23 0.03 0.00 0.00 0.00 -0.20 -0.38 -0.06 0.00 7 1 -0.04 0.06 -0.03 0.38 0.06 -0.10 0.22 -0.15 0.05 8 1 -0.04 0.06 0.03 -0.38 -0.06 -0.10 0.22 -0.15 -0.05 9 6 0.08 0.00 0.00 0.00 0.00 0.10 0.06 0.05 0.00 10 1 -0.15 0.08 0.05 -0.07 0.38 -0.10 -0.17 0.14 0.03 11 1 0.07 -0.36 0.00 0.00 0.00 -0.20 0.05 -0.26 0.00 12 1 -0.15 0.08 -0.05 0.07 -0.38 -0.10 -0.17 0.14 -0.03 13 6 0.09 -0.04 0.01 0.02 0.03 0.06 0.03 0.07 0.03 14 1 -0.24 -0.15 0.22 -0.05 0.00 -0.12 0.02 0.06 -0.30 15 1 0.08 0.27 -0.32 0.01 -0.05 -0.12 0.03 -0.07 -0.19 16 1 -0.19 0.07 0.05 -0.12 -0.17 0.22 -0.10 -0.21 0.23 17 15 -0.09 0.04 0.00 0.00 0.00 -0.09 -0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1360.5898 1360.5936 1360.8827 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3157 1.3157 1.3160 IR Inten -- 21.0740 21.0335 21.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.03 0.04 0.08 -0.01 -0.02 -0.03 2 1 -0.02 0.13 0.21 0.03 -0.19 -0.36 -0.01 0.09 0.11 3 1 0.14 0.03 0.20 -0.19 -0.04 -0.35 0.07 0.01 0.13 4 1 0.13 0.16 0.13 -0.20 -0.28 -0.21 0.05 0.11 0.08 5 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 6 1 0.41 0.18 0.00 0.00 0.00 -0.02 -0.19 -0.09 0.00 7 1 0.41 -0.08 -0.16 0.00 0.01 0.00 -0.19 0.06 0.06 8 1 0.41 -0.08 0.16 0.00 -0.01 0.00 -0.19 0.06 -0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 10 1 -0.01 0.04 -0.03 0.01 0.00 0.00 -0.24 0.39 -0.17 11 1 0.00 0.05 0.00 0.00 0.00 -0.02 0.03 0.49 0.00 12 1 -0.01 0.04 0.03 -0.01 0.00 0.00 -0.24 0.39 0.17 13 6 -0.02 -0.03 0.05 -0.03 -0.04 0.08 -0.01 -0.02 0.03 14 1 0.14 0.03 -0.20 0.19 0.04 -0.35 0.07 0.01 -0.13 15 1 -0.02 0.13 -0.21 -0.03 0.19 -0.35 -0.01 0.09 -0.11 16 1 0.13 0.16 -0.13 0.20 0.28 -0.21 0.05 0.11 -0.08 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 -- 1388.2227 1453.6655 1453.7975 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3062 1.3064 IR Inten -- 0.0001 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.02 0.02 -0.02 -0.02 0.02 -0.01 2 1 -0.02 0.14 0.25 0.02 -0.35 0.02 -0.01 -0.19 0.25 3 1 0.14 0.03 0.25 -0.37 -0.12 0.16 -0.05 0.01 -0.19 4 1 0.14 0.20 0.15 0.02 0.22 0.10 0.32 -0.15 0.03 5 6 0.06 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 1 -0.26 -0.11 0.00 0.00 0.00 -0.36 0.00 0.00 0.27 7 1 -0.26 0.06 0.10 -0.14 0.19 -0.03 0.11 -0.14 0.02 8 1 -0.26 0.06 -0.10 0.14 -0.19 -0.03 -0.10 0.15 0.02 9 6 -0.02 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.04 10 1 0.14 -0.23 0.10 0.08 -0.03 -0.01 0.26 -0.08 -0.03 11 1 -0.02 -0.29 0.00 0.00 0.00 -0.13 0.00 0.00 -0.42 12 1 0.14 -0.23 -0.10 -0.08 0.03 -0.01 -0.27 0.08 -0.04 13 6 -0.02 -0.03 0.05 -0.02 -0.02 -0.02 0.02 -0.02 -0.01 14 1 0.14 0.03 -0.25 0.37 0.12 0.16 0.05 -0.01 -0.19 15 1 -0.02 0.14 -0.25 -0.02 0.35 0.02 0.01 0.19 0.25 16 1 0.14 0.20 -0.15 -0.02 -0.22 0.10 -0.32 0.15 0.03 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 -- 1453.8140 1461.2314 1461.2804 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3126 IR Inten -- 0.0001 0.0005 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.02 0.00 2 1 -0.01 -0.06 0.16 -0.01 0.32 -0.07 0.02 0.07 -0.23 3 1 0.04 0.03 -0.16 0.30 0.10 -0.08 -0.07 -0.04 0.23 4 1 0.21 -0.15 0.00 -0.09 -0.14 -0.09 -0.29 0.21 0.00 5 6 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 6 1 -0.20 -0.10 0.00 0.17 0.08 0.00 0.00 0.00 0.36 7 1 0.10 0.31 -0.24 -0.08 -0.25 0.19 0.15 -0.19 0.03 8 1 0.10 0.31 0.24 -0.08 -0.25 -0.19 -0.15 0.19 0.03 9 6 0.04 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.03 10 1 -0.26 -0.20 0.24 -0.21 -0.16 0.19 0.23 -0.08 -0.03 11 1 0.03 0.22 0.01 0.02 0.19 0.00 0.00 0.00 -0.36 12 1 -0.25 -0.20 -0.23 -0.21 -0.16 -0.19 -0.23 0.08 -0.03 13 6 -0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.00 14 1 0.04 0.03 0.16 0.30 0.10 0.08 0.07 0.04 0.23 15 1 -0.01 -0.06 -0.17 -0.01 0.32 0.07 -0.02 -0.07 -0.23 16 1 0.22 -0.15 0.00 -0.09 -0.14 0.09 0.29 -0.21 0.00 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 -- 1480.7936 1480.8202 1480.8924 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3450 1.3450 1.3452 IR Inten -- 25.6207 25.5947 25.6050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.03 0.01 0.00 2 1 0.01 -0.23 0.03 0.00 0.32 -0.13 -0.02 -0.03 0.27 3 1 -0.22 -0.07 0.03 0.28 0.08 -0.02 0.13 0.06 -0.30 4 1 0.06 0.09 0.06 -0.17 -0.10 -0.10 0.33 -0.27 -0.02 5 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.43 -0.21 -0.10 0.00 0.08 0.04 0.00 7 1 0.19 -0.23 0.03 0.09 0.28 -0.21 -0.06 -0.12 0.10 8 1 -0.19 0.23 0.03 0.09 0.28 0.21 -0.06 -0.12 -0.10 9 6 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.28 0.10 0.03 0.18 0.13 -0.16 0.17 0.16 -0.17 11 1 0.00 0.00 0.44 -0.02 -0.18 0.00 -0.02 -0.16 0.00 12 1 0.29 -0.10 0.03 0.18 0.13 0.16 0.17 0.16 0.17 13 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.01 0.00 14 1 0.22 0.07 0.03 0.28 0.09 0.02 0.12 0.06 0.30 15 1 -0.01 0.23 0.03 0.00 0.32 0.13 -0.02 -0.03 -0.27 16 1 -0.06 -0.09 0.06 -0.17 -0.10 0.10 0.33 -0.27 0.02 17 15 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3063.6603 3063.6664 3063.6924 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7129 5.7130 IR Inten -- 4.8753 4.8796 4.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.03 0.00 0.00 0.01 2 1 -0.26 0.00 0.00 -0.41 0.00 0.00 -0.12 0.00 0.00 3 1 0.09 -0.25 0.00 0.14 -0.38 0.00 0.04 -0.10 0.00 4 1 0.09 0.13 -0.22 0.14 0.19 -0.33 0.04 0.05 -0.09 5 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 1 -0.14 0.40 0.00 0.00 0.00 0.00 0.08 -0.25 0.00 7 1 -0.14 -0.20 -0.35 0.00 0.00 0.01 0.09 0.13 0.22 8 1 -0.14 -0.20 0.35 0.00 0.00 0.00 0.09 0.13 -0.22 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 10 1 -0.04 -0.05 -0.08 0.00 0.00 0.00 -0.16 -0.23 -0.40 11 1 0.11 0.00 0.00 0.00 0.00 0.00 0.49 0.01 0.00 12 1 -0.04 -0.05 0.08 0.00 0.00 0.00 -0.16 -0.23 0.40 13 6 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.00 0.00 -0.01 14 1 0.09 -0.25 0.00 -0.14 0.39 0.00 0.04 -0.10 0.00 15 1 -0.26 0.00 0.00 0.41 0.00 0.00 -0.12 0.00 0.00 16 1 0.09 0.13 0.22 -0.14 -0.19 -0.33 0.04 0.05 0.09 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 -- 3065.7485 3156.9892 3157.0407 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4934 6.4936 IR Inten -- 0.0000 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.03 -0.03 -0.04 0.03 0.00 2 1 0.29 0.00 0.00 -0.21 0.01 -0.01 0.38 0.01 0.00 3 1 -0.10 0.27 0.00 0.07 -0.18 -0.01 0.11 -0.34 0.00 4 1 -0.10 -0.14 0.23 -0.13 -0.19 0.33 0.00 0.02 -0.02 5 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.04 6 1 -0.09 0.27 0.00 -0.14 0.38 0.00 0.00 0.00 0.01 7 1 -0.09 -0.14 -0.24 0.07 0.09 0.17 -0.11 -0.16 -0.26 8 1 -0.09 -0.14 0.24 0.07 0.09 -0.17 0.11 0.16 -0.26 9 6 -0.01 0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.05 10 1 -0.10 -0.13 -0.24 0.06 0.10 0.17 0.12 0.16 0.28 11 1 0.29 0.00 0.00 0.41 0.00 0.00 0.00 0.00 -0.01 12 1 -0.10 -0.13 0.24 0.06 0.10 -0.17 -0.12 -0.16 0.28 13 6 -0.01 -0.01 0.02 0.02 0.03 0.03 0.04 -0.03 0.00 14 1 -0.10 0.27 0.00 0.07 -0.18 0.01 -0.11 0.34 0.00 15 1 0.29 0.00 0.00 -0.21 0.01 0.01 -0.38 -0.01 0.00 16 1 -0.10 -0.14 -0.23 -0.13 -0.19 -0.33 0.00 -0.02 -0.02 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 -- 3157.4608 3157.5029 3157.5536 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4837 6.4838 IR Inten -- 0.0001 0.0006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.04 -0.02 0.03 0.01 -0.04 0.02 2 1 -0.25 0.00 0.00 0.39 0.00 0.01 -0.13 -0.01 0.00 3 1 -0.08 0.23 0.00 -0.01 0.01 0.00 -0.14 0.40 0.01 4 1 0.00 0.00 0.00 0.13 0.19 -0.33 0.10 0.13 -0.25 5 6 0.00 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 6 1 0.17 -0.47 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.11 -0.21 0.15 0.20 0.34 -0.05 -0.07 -0.11 8 1 -0.09 -0.11 0.21 -0.15 -0.20 0.34 0.05 0.07 -0.11 9 6 -0.05 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 10 1 0.07 0.12 0.21 -0.01 -0.02 -0.03 0.15 0.21 0.35 11 1 0.50 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.07 0.12 -0.21 0.01 0.02 -0.03 -0.15 -0.21 0.35 13 6 0.03 -0.02 0.00 0.04 0.02 0.03 -0.01 0.04 0.02 14 1 -0.08 0.23 0.00 0.01 -0.01 0.00 0.14 -0.40 0.01 15 1 -0.25 0.00 0.00 -0.39 0.00 0.01 0.13 0.01 0.00 16 1 0.01 0.00 0.00 -0.13 -0.19 -0.33 -0.10 -0.13 -0.25 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 -- 3159.3875 3159.4308 3159.4459 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4961 6.4963 6.4963 IR Inten -- 3.7201 3.7167 3.7175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.02 -0.05 0.02 0.01 0.02 -0.02 2 1 0.42 0.00 0.01 -0.22 -0.01 0.00 -0.13 0.00 0.00 3 1 0.02 -0.09 0.00 -0.16 0.45 0.01 0.05 -0.13 0.00 4 1 0.10 0.15 -0.27 0.09 0.11 -0.20 -0.09 -0.13 0.24 5 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 -0.06 6 1 -0.05 0.14 0.00 -0.16 0.44 0.00 0.00 0.00 -0.01 7 1 0.03 0.04 0.07 0.08 0.10 0.19 0.15 0.21 0.35 8 1 0.03 0.04 -0.07 0.08 0.10 -0.19 -0.15 -0.21 0.35 9 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 10 1 0.07 0.12 0.21 0.00 0.01 0.01 0.15 0.21 0.35 11 1 0.50 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.07 0.12 -0.21 0.00 0.01 -0.01 -0.15 -0.21 0.35 13 6 -0.05 -0.01 -0.02 0.02 -0.05 -0.02 -0.01 -0.02 -0.02 14 1 0.02 -0.09 0.00 -0.16 0.45 -0.01 -0.05 0.13 0.00 15 1 0.42 0.00 -0.01 -0.22 -0.01 0.00 0.13 0.00 0.00 16 1 0.10 0.15 0.27 0.09 0.11 0.20 0.09 0.13 0.24 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 -- 545.37549 545.39607 545.41777 X -0.18035 -0.00132 0.98360 Y 0.98360 -0.00024 0.18035 Z 0.00000 1.00000 0.00134 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15881 0.15880 Rotational constants (GHZ): 3.30917 3.30905 3.30892 Zero-point vibrational energy 400933.7 (Joules/Mol) 95.82545 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.09 276.30 276.64 277.32 318.51 (Kelvin) 318.60 386.89 387.48 387.63 884.03 1086.16 1086.25 1086.63 1182.37 1182.81 1182.94 1398.54 1398.61 1457.39 1457.47 1457.56 1957.58 1957.59 1958.00 1997.34 2091.50 2091.69 2091.71 2102.38 2102.45 2130.53 2130.57 2130.67 4407.92 4407.93 4407.96 4410.92 4542.20 4542.27 4542.88 4542.94 4543.01 4545.65 4545.71 4545.73 Zero-point correction= 0.152708 (Hartree/Particle) Thermal correction to Energy= 0.161240 Thermal correction to Enthalpy= 0.162184 Thermal correction to Gibbs Free Energy= 0.121163 Sum of electronic and zero-point Energies= -500.674304 Sum of electronic and thermal Energies= -500.665772 Sum of electronic and thermal Enthalpies= -500.664828 Sum of electronic and thermal Free Energies= -500.705849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.179 30.302 86.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.402 24.340 20.311 Vibration 1 0.620 1.895 2.592 Vibration 2 0.634 1.851 2.208 Vibration 3 0.634 1.851 2.206 Vibration 4 0.635 1.850 2.201 Vibration 5 0.648 1.809 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.729 1.600 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.185854D-55 -55.730828 -128.324975 Total V=0 0.323316D+15 14.509627 33.409651 Vib (Bot) 0.377359D-68 -68.423245 -157.550343 Vib (Bot) 1 0.129365D+01 0.111818 0.257470 Vib (Bot) 2 0.104140D+01 0.017620 0.040570 Vib (Bot) 3 0.104003D+01 0.017045 0.039247 Vib (Bot) 4 0.103733D+01 0.015916 0.036649 Vib (Bot) 5 0.893012D+00 -0.049143 -0.113155 Vib (Bot) 6 0.892724D+00 -0.049283 -0.113478 Vib (Bot) 7 0.719108D+00 -0.143206 -0.329744 Vib (Bot) 8 0.717856D+00 -0.143963 -0.331487 Vib (Bot) 9 0.717538D+00 -0.144155 -0.331930 Vib (Bot) 10 0.239405D+00 -0.620867 -1.429599 Vib (V=0) 0.656464D+02 1.817211 4.184282 Vib (V=0) 1 0.188692D+01 0.275753 0.634944 Vib (V=0) 2 0.165522D+01 0.218855 0.503931 Vib (V=0) 3 0.165397D+01 0.218529 0.503181 Vib (V=0) 4 0.165154D+01 0.217890 0.501710 Vib (V=0) 5 0.152346D+01 0.182831 0.420984 Vib (V=0) 6 0.152321D+01 0.182759 0.420819 Vib (V=0) 7 0.137585D+01 0.138572 0.319073 Vib (V=0) 8 0.137482D+01 0.138247 0.318326 Vib (V=0) 9 0.137456D+01 0.138165 0.318136 Vib (V=0) 10 0.105436D+01 0.022989 0.052934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144183D+06 5.158915 11.878840 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000189 0.000001462 0.000000154 2 1 0.000000610 -0.000001514 -0.000000248 3 1 0.000000744 -0.000000327 0.000000237 4 1 0.000000406 -0.000000390 0.000000169 5 6 -0.000000928 0.000001939 -0.000000013 6 1 0.000000860 0.000001084 -0.000000073 7 1 -0.000000311 0.000000299 0.000000253 8 1 -0.000000316 0.000000440 -0.000000174 9 6 -0.000000988 0.000000260 0.000000002 10 1 -0.000000855 0.000000079 -0.000000099 11 1 -0.000000471 -0.000001314 0.000000079 12 1 -0.000000964 0.000000031 0.000000031 13 6 0.000000184 0.000001445 -0.000000173 14 1 0.000000861 -0.000000285 -0.000000153 15 1 0.000000613 -0.000001644 0.000000168 16 1 0.000000290 -0.000000302 -0.000000169 17 15 0.000000076 -0.000001264 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000928 RMS 0.000000292 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00172 0.00173 0.00173 0.02968 Eigenvalues --- 0.02977 0.02980 0.03894 0.03894 0.03895 Eigenvalues --- 0.03958 0.03959 0.04408 0.04408 0.04408 Eigenvalues --- 0.07255 0.07258 0.11496 0.11496 0.11499 Eigenvalues --- 0.11701 0.11708 0.11709 0.11741 0.14102 Eigenvalues --- 0.14105 0.14108 0.15772 0.15774 0.22373 Eigenvalues --- 0.22373 0.22385 0.23070 0.34502 0.34503 Eigenvalues --- 0.34506 0.34506 0.34508 0.34587 0.34588 Eigenvalues --- 0.34588 0.34973 0.34973 0.34973 0.35001 Angle between quadratic step and forces= 75.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43248 0.00000 0.00000 0.00000 0.00000 3.43249 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A2 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91866 0.00000 0.00000 -0.00001 -0.00001 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91854 0.00000 0.00000 0.00001 0.00001 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90260 0.00000 0.00000 0.00001 0.00001 1.90260 A8 1.90260 0.00000 0.00000 0.00001 0.00001 1.90260 A9 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A10 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A11 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A12 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A13 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91859 0.00000 0.00000 0.00000 0.00000 1.91858 A16 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A17 1.91865 0.00000 0.00000 0.00001 0.00001 1.91866 A18 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A19 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A20 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A21 1.91854 0.00000 0.00000 0.00001 0.00001 1.91855 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A23 1.91866 0.00000 0.00000 -0.00001 -0.00001 1.91865 A24 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A25 1.91054 0.00000 0.00000 0.00001 0.00001 1.91054 A26 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91054 0.00000 0.00000 0.00001 0.00001 1.91054 A30 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 D1 -3.14105 0.00000 0.00000 0.00002 0.00002 -3.14103 D2 1.04773 0.00000 0.00000 0.00002 0.00002 1.04776 D3 -1.04684 0.00000 0.00000 0.00003 0.00003 -1.04681 D4 -1.04667 0.00000 0.00000 0.00003 0.00003 -1.04664 D5 -3.14107 0.00000 0.00000 0.00003 0.00003 -3.14104 D6 1.04754 0.00000 0.00000 0.00004 0.00004 1.04758 D7 1.04766 0.00000 0.00000 0.00004 0.00004 1.04770 D8 -1.04674 0.00000 0.00000 0.00004 0.00004 -1.04670 D9 -3.14131 0.00000 0.00000 0.00004 0.00004 -3.14126 D10 1.04710 0.00000 0.00000 0.00004 0.00004 1.04714 D11 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D12 -1.04718 0.00000 0.00000 0.00004 0.00004 -1.04714 D13 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D14 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 D15 1.04719 0.00000 0.00000 0.00005 0.00005 1.04724 D16 -1.04728 0.00000 0.00000 0.00004 0.00004 -1.04724 D17 1.04718 0.00000 0.00000 0.00004 0.00004 1.04721 D18 -3.14155 0.00000 0.00000 0.00004 0.00004 -3.14152 D19 3.14149 0.00000 0.00000 0.00004 0.00004 3.14154 D20 1.04715 0.00000 0.00000 0.00004 0.00004 1.04719 D21 -1.04718 0.00000 0.00000 0.00004 0.00004 -1.04715 D22 -1.04730 0.00000 0.00000 0.00004 0.00004 -1.04725 D23 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D24 1.04722 0.00000 0.00000 0.00004 0.00004 1.04725 D25 1.04710 0.00000 0.00000 0.00004 0.00004 1.04715 D26 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D27 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14154 D28 -1.04763 0.00000 0.00000 0.00005 0.00005 -1.04758 D29 1.04659 0.00000 0.00000 0.00005 0.00005 1.04664 D30 3.14099 0.00000 0.00000 0.00005 0.00005 3.14104 D31 1.04675 0.00000 0.00000 0.00005 0.00005 1.04681 D32 3.14097 0.00000 0.00000 0.00006 0.00006 3.14103 D33 -1.04782 0.00000 0.00000 0.00006 0.00006 -1.04776 D34 3.14122 0.00000 0.00000 0.00004 0.00004 3.14126 D35 -1.04775 0.00000 0.00000 0.00005 0.00005 -1.04770 D36 1.04665 0.00000 0.00000 0.00005 0.00005 1.04670 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000098 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-8.257063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21 -Jan-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq\\P3freq\\1,1\C,3.5235258049,-2.7340934429,1.4831471523\H ,4.6167773306,-2.729289023,1.4905639062\H,3.1628018164,-1.7020526621,1 .490917659\H,3.1635092175,-3.2439272,2.3807796227\C,1.1017465575,-3.59 00513134,0.0000048735\H,0.7292953837,-2.5621549283,0.0001513912\H,0.72 9017685,-4.1037726542,-0.8901917717\H,0.7290227156,-4.1040246455,0.890 0581592\C,3.5234103734,-5.3027844917,-0.0001714665\H,3.162996667,-5.82 52823553,-0.8903305288\H,4.6166691817,-5.3116681108,-0.0002167431\H,3. 1630691629,-5.8254340712,0.8899278808\C,3.5235181414,-2.7337992682,-1. 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File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:57:09 2013.