Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69504/Gau-32290.inp -scrdir=/home/scan-user-1/run/69504/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32291. 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.3652592.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-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; ------- P2stopt ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.53981 -2.71134 1.52239 H 4.63308 -2.71311 1.51922 H 3.17485 -1.68081 1.52112 H 3.17469 -3.22883 2.4135 C 1.05259 -3.59012 -0.00001 H 0.68978 -2.55882 0.00175 H 0.69094 -4.10449 -0.89433 H 0.69092 -4.10755 0.89254 C 3.53931 -5.34762 -0.00002 H 3.1741 -5.86136 -0.89332 H 4.63252 -5.344 -0.00026 H 3.17448 -5.86123 0.8935 C 3.53979 -2.71129 -1.52235 H 3.17451 -1.68088 -1.52126 H 4.63307 -2.71272 -1.51901 H 3.17498 -3.22899 -2.41347 P 2.91715 -3.58963 0.00001 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) 1.8646 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0932 estimate D2E/DX2 ! ! R7 R(5,8) 1.0932 estimate D2E/DX2 ! ! R8 R(5,17) 1.8646 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) 1.8648 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) 1.8646 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.594 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6068 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.3178 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6118 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.3654 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.3304 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.5948 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.5953 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.3668 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.6177 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.3256 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.3262 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.5982 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.6059 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.3625 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.5985 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.2998 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.3615 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.5941 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.6117 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.3661 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.6068 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.3181 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.3295 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.5158 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4295 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4633 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4742 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.5147 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4298 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9836 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9354 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.019 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9756 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0567 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0025 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0029 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9218 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9251 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9032 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1191 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9237 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0983 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8794 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0744 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9036 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8813 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -179.9669 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0022 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0274 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -59.9825 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9866 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.957 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0016 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0292 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9412 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.079 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9974 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -179.9977 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9138 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9902 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0049 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.8999 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0238 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9811 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 3.539808 -2.711339 1.522385 2 1 0 4.633082 -2.713112 1.519219 3 1 0 3.174851 -1.680813 1.521122 4 1 0 3.174694 -3.228825 2.413498 5 6 0 1.052589 -3.590122 -0.000006 6 1 0 0.689777 -2.558821 0.001753 7 1 0 0.690935 -4.104490 -0.894330 8 1 0 0.690915 -4.107555 0.892541 9 6 0 3.539308 -5.347615 -0.000022 10 1 0 3.174099 -5.861357 -0.893321 11 1 0 4.632522 -5.344000 -0.000256 12 1 0 3.174476 -5.861231 0.893502 13 6 0 3.539792 -2.711289 -1.522352 14 1 0 3.174514 -1.680878 -1.521263 15 1 0 4.633067 -2.712723 -1.519009 16 1 0 3.174983 -3.228986 -2.413467 17 15 0 2.917146 -3.589633 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093242 1.786640 0.000000 4 H 1.093244 1.786782 1.786806 0.000000 5 C 3.045684 3.987119 3.234700 3.234017 0.000000 6 H 3.233923 4.228021 3.042199 3.527071 1.093260 7 H 3.987162 4.827181 4.228292 4.228188 1.093244 8 H 3.234550 4.228224 3.529041 3.042143 1.093245 9 C 3.044286 3.231879 3.986495 3.232227 3.045087 10 H 3.986476 4.226160 4.827679 4.226734 3.233779 11 H 3.231619 3.038153 4.225912 3.524973 3.986478 12 H 3.232767 3.525579 4.227269 3.039728 3.233991 13 C 3.044737 3.232095 3.233852 3.986484 3.045663 14 H 3.234051 3.526678 3.042385 4.228296 3.234502 15 H 3.231918 3.038228 3.526135 4.225852 3.987107 16 H 3.986475 4.225896 4.228218 4.826965 3.234157 17 P 1.864604 2.453719 2.454344 2.453867 1.864557 6 7 8 9 10 6 H 0.000000 7 H 1.786633 0.000000 8 H 1.786640 1.786874 0.000000 9 C 3.987130 3.233941 3.232300 0.000000 10 H 4.228446 3.041823 3.525809 1.093294 0.000000 11 H 4.827263 4.227512 4.226364 1.093220 1.786679 12 H 4.227867 3.528521 3.040305 1.093293 1.786823 13 C 3.235541 3.232864 3.987150 3.044290 3.233008 14 H 3.043728 3.526344 4.228886 3.986503 4.227377 15 H 4.229177 4.227014 4.827183 3.232071 3.526183 16 H 3.529682 3.040523 4.227548 3.232033 3.039773 17 P 2.454333 2.453758 2.453766 1.864829 2.454544 11 12 13 14 15 11 H 0.000000 12 H 1.786681 0.000000 13 C 3.231409 3.986470 0.000000 14 H 4.225839 4.827675 1.093241 0.000000 15 H 3.038129 4.226204 1.093281 1.786641 0.000000 16 H 3.524385 4.226672 1.093244 1.786803 1.786782 17 P 2.453634 2.454529 1.864604 2.454351 2.453724 16 17 16 H 0.000000 17 P 2.453853 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): 3.1633061 3.1620242 3.1614054 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 257.5996573863 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=48931290. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.823905780 A.U. after 11 cycles Convg = 0.4256D-08 -V/T = 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34683 -10.37934 -10.37931 -10.37931 -10.37930 Alpha occ. eigenvalues -- -6.81006 -4.97172 -4.97172 -4.97172 -0.97835 Alpha occ. eigenvalues -- -0.88604 -0.88599 -0.88593 -0.73237 -0.62741 Alpha occ. eigenvalues -- -0.62739 -0.62735 -0.59977 -0.59977 -0.57934 Alpha occ. eigenvalues -- -0.57930 -0.57930 -0.53425 -0.53419 -0.53416 Alpha virt. eigenvalues -- -0.11833 -0.11824 -0.11809 -0.09997 -0.08169 Alpha virt. eigenvalues -- -0.03657 -0.03654 -0.03627 -0.03620 -0.03615 Alpha virt. eigenvalues -- 0.00217 0.00218 0.00220 0.02534 0.02535 Alpha virt. eigenvalues -- 0.02538 0.19404 0.19413 0.19417 0.24163 Alpha virt. eigenvalues -- 0.24163 0.30139 0.43298 0.43309 0.43321 Alpha virt. eigenvalues -- 0.46189 0.46834 0.46840 0.46841 0.56170 Alpha virt. eigenvalues -- 0.56184 0.56215 0.57654 0.57656 0.68450 Alpha virt. eigenvalues -- 0.68457 0.68460 0.68946 0.68967 0.68969 Alpha virt. eigenvalues -- 0.70329 0.70332 0.70335 0.71398 0.73685 Alpha virt. eigenvalues -- 0.73687 0.80469 0.80478 0.80480 1.08423 Alpha virt. eigenvalues -- 1.08453 1.08485 1.22825 1.22830 1.22830 Alpha virt. eigenvalues -- 1.24578 1.29653 1.29656 1.49170 1.49220 Alpha virt. eigenvalues -- 1.49286 1.72262 1.85176 1.85178 1.85179 Alpha virt. eigenvalues -- 1.85245 1.86301 1.86303 1.87509 1.87511 Alpha virt. eigenvalues -- 1.87518 1.92948 1.92951 1.92954 1.93588 Alpha virt. eigenvalues -- 1.93589 1.93594 2.14982 2.14982 2.14996 Alpha virt. eigenvalues -- 2.18167 2.18177 2.18178 2.18897 2.18897 Alpha virt. eigenvalues -- 2.40481 2.46158 2.46159 2.46167 2.61247 Alpha virt. eigenvalues -- 2.61247 2.65400 2.65405 2.65415 2.66829 Alpha virt. eigenvalues -- 2.66845 2.66846 2.95174 3.00542 3.00545 Alpha virt. eigenvalues -- 3.00547 3.22351 3.22354 3.22358 3.23663 Alpha virt. eigenvalues -- 3.23667 3.25214 3.25215 3.25220 3.33755 Alpha virt. eigenvalues -- 4.26162 4.26272 4.26279 4.26287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130232 0.377773 0.377818 0.377803 -0.027366 -0.001396 2 H 0.377773 0.485563 -0.016976 -0.016968 0.001376 0.000001 3 H 0.377818 -0.016976 0.485478 -0.016955 -0.001393 0.000726 4 H 0.377803 -0.016968 -0.016955 0.485538 -0.001393 -0.000121 5 C -0.027366 0.001376 -0.001393 -0.001393 5.130191 0.377794 6 H -0.001396 0.000001 0.000726 -0.000121 0.377794 0.485481 7 H 0.001376 -0.000024 0.000001 0.000001 0.377802 -0.016976 8 H -0.001392 0.000001 -0.000120 0.000725 0.377802 -0.016975 9 C -0.027424 -0.001403 0.001378 -0.001398 -0.027396 0.001376 10 H 0.001378 0.000001 -0.000024 0.000001 -0.001391 0.000001 11 H -0.001403 0.000731 0.000001 -0.000121 0.001378 -0.000024 12 H -0.001395 -0.000121 0.000001 0.000730 -0.001393 0.000001 13 C -0.027418 -0.001405 -0.001389 0.001378 -0.027367 -0.001388 14 H -0.001389 -0.000121 0.000726 0.000001 -0.001391 0.000723 15 H -0.001404 0.000731 -0.000121 0.000001 0.001376 0.000001 16 H 0.001378 0.000001 0.000001 -0.000024 -0.001395 -0.000120 17 P 0.333114 -0.021820 -0.021852 -0.021865 0.333057 -0.021826 7 8 9 10 11 12 1 C 0.001376 -0.001392 -0.027424 0.001378 -0.001403 -0.001395 2 H -0.000024 0.000001 -0.001403 0.000001 0.000731 -0.000121 3 H 0.000001 -0.000120 0.001378 -0.000024 0.000001 0.000001 4 H 0.000001 0.000725 -0.001398 0.000001 -0.000121 0.000730 5 C 0.377802 0.377802 -0.027396 -0.001391 0.001378 -0.001393 6 H -0.016976 -0.016975 0.001376 0.000001 -0.000024 0.000001 7 H 0.485507 -0.016955 -0.001395 0.000725 0.000001 -0.000120 8 H -0.016955 0.485505 -0.001403 -0.000121 0.000002 0.000728 9 C -0.001395 -0.001403 5.130287 0.377799 0.377779 0.377797 10 H 0.000725 -0.000121 0.377799 0.485529 -0.016975 -0.016962 11 H 0.000001 0.000002 0.377779 -0.016975 0.485629 -0.016975 12 H -0.000120 0.000728 0.377797 -0.016962 -0.016975 0.485531 13 C -0.001400 0.001376 -0.027423 -0.001394 -0.001403 0.001378 14 H -0.000121 0.000001 0.001378 0.000001 0.000001 -0.000024 15 H 0.000001 -0.000024 -0.001403 -0.000121 0.000731 0.000001 16 H 0.000728 0.000001 -0.001399 0.000730 -0.000121 0.000001 17 P -0.021846 -0.021846 0.333172 -0.021845 -0.021847 -0.021843 13 14 15 16 17 1 C -0.027418 -0.001389 -0.001404 0.001378 0.333114 2 H -0.001405 -0.000121 0.000731 0.000001 -0.021820 3 H -0.001389 0.000726 -0.000121 0.000001 -0.021852 4 H 0.001378 0.000001 0.000001 -0.000024 -0.021865 5 C -0.027367 -0.001391 0.001376 -0.001395 0.333057 6 H -0.001388 0.000723 0.000001 -0.000120 -0.021826 7 H -0.001400 -0.000121 0.000001 0.000728 -0.021846 8 H 0.001376 0.000001 -0.000024 0.000001 -0.021846 9 C -0.027423 0.001378 -0.001403 -0.001399 0.333172 10 H -0.001394 0.000001 -0.000121 0.000730 -0.021845 11 H -0.001403 0.000001 0.000731 -0.000121 -0.021847 12 H 0.001378 -0.000024 0.000001 0.000001 -0.021843 13 C 5.130233 0.377821 0.377773 0.377800 0.333114 14 H 0.377821 0.485476 -0.016976 -0.016956 -0.021855 15 H 0.377773 -0.016976 0.485563 -0.016968 -0.021820 16 H 0.377800 -0.016956 -0.016968 0.485541 -0.021863 17 P 0.333114 -0.021855 -0.021820 -0.021863 13.200580 Mulliken atomic charges: 1 1 C -0.510285 2 H 0.192658 3 H 0.192698 4 H 0.192665 5 C -0.510291 6 H 0.192720 7 H 0.192694 8 H 0.192694 9 C -0.510322 10 H 0.192666 11 H 0.192616 12 H 0.192663 13 C -0.510286 14 H 0.192701 15 H 0.192657 16 H 0.192661 17 P 0.729091 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067735 5 C 0.067817 9 C 0.067623 13 C 0.067734 17 P 0.729091 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4446.8029 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0131 Y= -17.2424 Z= 0.0000 Tot= 22.2186 Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7356 YY= 30.7401 ZZ= -31.1537 XY= -50.3019 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6283 YY= 27.6328 ZZ= -34.2610 XY= -50.3019 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.0200 YYY= 111.4985 ZZZ= -0.0037 XYY= 90.9787 XXY= -34.9216 XXZ= 0.0003 XZZ= -89.5777 YZZ= 113.7040 YYZ= 0.0039 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1513.7595 YYYY= -1828.6298 ZZZZ= -243.7944 XXXY= 560.2393 XXXZ= -0.0009 YYYX= 305.3876 YYYZ= -0.0395 ZZZX= -0.0017 ZZZY= 0.0132 XXYY= -217.7148 XXZZ= -342.9584 YYZZ= -496.1146 XXYZ= -0.0008 YYXZ= 0.0018 ZZXY= 332.8757 N-N= 2.575996573863D+02 E-N=-1.683300557060D+03 KE= 4.976251692376D+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 -0.005233643 -0.007379883 -0.012794038 2 1 -0.000442106 -0.000025176 -0.000071726 3 1 0.000099302 -0.000421827 -0.000053396 4 1 0.000121214 0.000153669 -0.000395736 5 6 0.015698154 0.000007469 0.000001094 6 1 0.000192552 -0.000400871 -0.000003727 7 1 0.000217971 0.000170138 0.000334400 8 1 0.000218003 0.000176941 -0.000331483 9 6 -0.005217456 0.014739293 -0.000001967 10 1 0.000125505 0.000263233 0.000338443 11 1 -0.000421722 0.000079996 0.000000239 12 1 0.000124797 0.000262937 -0.000338253 13 6 -0.005231872 -0.007378654 0.012795274 14 1 0.000099470 -0.000420684 0.000053533 15 1 -0.000442851 -0.000025075 0.000071872 16 1 0.000120948 0.000153787 0.000395825 17 15 -0.000028265 0.000044708 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.015698154 RMS 0.004393203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016326678 RMS 0.003604409 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00310 0.00310 0.00310 0.04788 Eigenvalues --- 0.04797 0.04809 0.05786 0.05789 0.05789 Eigenvalues --- 0.05790 0.05793 0.05794 0.05794 0.05794 Eigenvalues --- 0.14418 0.14419 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 0.21610 Eigenvalues --- 0.21623 0.21623 0.21626 0.34435 0.34435 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34443 RFO step: Lambda=-4.81649542D-03 EMin= 3.06692155D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03300944 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 -0.00044 0.00000 -0.00125 -0.00125 2.06475 R2 2.06593 -0.00044 0.00000 -0.00125 -0.00125 2.06468 R3 2.06593 -0.00044 0.00000 -0.00125 -0.00125 2.06468 R4 3.52359 -0.01631 0.00000 -0.07377 -0.07377 3.44982 R5 2.06596 -0.00043 0.00000 -0.00124 -0.00124 2.06472 R6 2.06593 -0.00043 0.00000 -0.00123 -0.00123 2.06470 R7 2.06593 -0.00043 0.00000 -0.00124 -0.00124 2.06470 R8 3.52350 -0.01633 0.00000 -0.07385 -0.07385 3.44965 R9 2.06603 -0.00044 0.00000 -0.00125 -0.00125 2.06477 R10 2.06589 -0.00043 0.00000 -0.00124 -0.00124 2.06465 R11 2.06602 -0.00044 0.00000 -0.00125 -0.00125 2.06477 R12 3.52402 -0.01626 0.00000 -0.07362 -0.07362 3.45039 R13 2.06593 -0.00043 0.00000 -0.00124 -0.00124 2.06468 R14 2.06600 -0.00044 0.00000 -0.00125 -0.00125 2.06475 R15 2.06593 -0.00044 0.00000 -0.00125 -0.00125 2.06468 R16 3.52359 -0.01631 0.00000 -0.07377 -0.07377 3.44982 A1 1.91278 0.00008 0.00000 0.00045 0.00045 1.91323 A2 1.91300 0.00008 0.00000 0.00042 0.00042 1.91342 A3 1.90796 -0.00009 0.00000 -0.00058 -0.00058 1.90737 A4 1.91309 0.00007 0.00000 0.00048 0.00048 1.91357 A5 1.90879 -0.00006 0.00000 -0.00035 -0.00035 1.90843 A6 1.90818 -0.00007 0.00000 -0.00043 -0.00043 1.90775 A7 1.91279 0.00007 0.00000 0.00046 0.00046 1.91325 A8 1.91280 0.00007 0.00000 0.00046 0.00046 1.91326 A9 1.90881 -0.00005 0.00000 -0.00027 -0.00027 1.90854 A10 1.91319 0.00008 0.00000 0.00040 0.00040 1.91359 A11 1.90809 -0.00009 0.00000 -0.00053 -0.00053 1.90756 A12 1.90810 -0.00008 0.00000 -0.00053 -0.00053 1.90757 A13 1.91285 0.00007 0.00000 0.00044 0.00044 1.91329 A14 1.91298 0.00007 0.00000 0.00042 0.00042 1.91340 A15 1.90874 -0.00007 0.00000 -0.00043 -0.00043 1.90831 A16 1.91285 0.00007 0.00000 0.00044 0.00044 1.91330 A17 1.90764 -0.00008 0.00000 -0.00046 -0.00046 1.90718 A18 1.90872 -0.00007 0.00000 -0.00043 -0.00043 1.90829 A19 1.91278 0.00008 0.00000 0.00045 0.00045 1.91323 A20 1.91308 0.00007 0.00000 0.00048 0.00048 1.91357 A21 1.90880 -0.00006 0.00000 -0.00035 -0.00035 1.90844 A22 1.91300 0.00008 0.00000 0.00042 0.00042 1.91342 A23 1.90796 -0.00009 0.00000 -0.00058 -0.00058 1.90738 A24 1.90816 -0.00007 0.00000 -0.00043 -0.00043 1.90773 A25 1.91141 0.00001 0.00000 0.00017 0.00017 1.91158 A26 1.90991 0.00000 0.00000 -0.00010 -0.00010 1.90980 A27 1.91050 -0.00001 0.00000 -0.00003 -0.00003 1.91046 A28 1.91069 -0.00001 0.00000 -0.00011 -0.00011 1.91058 A29 1.91139 0.00001 0.00000 0.00018 0.00018 1.91157 A30 1.90991 0.00000 0.00000 -0.00010 -0.00010 1.90981 D1 3.14140 -0.00001 0.00000 0.00050 0.00050 -3.14128 D2 1.04691 0.00000 0.00000 0.00059 0.00059 1.04751 D3 -1.04607 0.00001 0.00000 0.00080 0.00080 -1.04526 D4 -1.04753 -0.00001 0.00000 0.00049 0.00049 -1.04704 D5 3.14117 0.00000 0.00000 0.00058 0.00058 -3.14144 D6 1.04819 0.00001 0.00000 0.00079 0.00079 1.04897 D7 1.04724 0.00000 0.00000 0.00060 0.00060 1.04784 D8 -1.04725 0.00001 0.00000 0.00069 0.00069 -1.04656 D9 -3.14023 0.00002 0.00000 0.00090 0.00090 -3.13933 D10 1.04589 0.00000 0.00000 0.00034 0.00034 1.04623 D11 3.13990 0.00000 0.00000 0.00025 0.00025 3.14015 D12 -1.04928 0.00000 0.00000 0.00016 0.00016 -1.04911 D13 3.14026 0.00001 0.00000 0.00041 0.00041 3.14067 D14 -1.04891 0.00001 0.00000 0.00033 0.00033 -1.04859 D15 1.04509 0.00000 0.00000 0.00024 0.00024 1.04533 D16 -1.04850 0.00000 0.00000 0.00026 0.00026 -1.04824 D17 1.04552 0.00000 0.00000 0.00017 0.00017 1.04569 D18 3.13952 -0.00001 0.00000 0.00009 0.00009 3.13961 D19 -3.14102 0.00001 0.00000 0.00009 0.00009 -3.14092 D20 1.04724 0.00000 0.00000 0.00001 0.00001 1.04725 D21 -1.04768 -0.00001 0.00000 -0.00008 -0.00008 -1.04775 D22 -1.04689 0.00001 0.00000 0.00010 0.00010 -1.04680 D23 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D24 1.04645 -0.00001 0.00000 -0.00007 -0.00007 1.04637 D25 1.04723 0.00001 0.00000 0.00010 0.00010 1.04733 D26 -1.04771 0.00000 0.00000 0.00002 0.00002 -1.04769 D27 3.14057 -0.00001 0.00000 -0.00007 -0.00007 3.14050 D28 -1.04858 -0.00001 0.00000 -0.00078 -0.00078 -1.04935 D29 1.04715 0.00001 0.00000 -0.00048 -0.00048 1.04667 D30 -3.14155 0.00000 0.00000 -0.00057 -0.00057 3.14106 D31 1.04569 -0.00001 0.00000 -0.00080 -0.00080 1.04490 D32 3.14142 0.00001 0.00000 -0.00050 -0.00050 3.14092 D33 -1.04728 0.00000 0.00000 -0.00059 -0.00059 -1.04787 D34 3.13985 -0.00002 0.00000 -0.00089 -0.00089 3.13895 D35 -1.04761 0.00000 0.00000 -0.00059 -0.00059 -1.04820 D36 1.04687 -0.00001 0.00000 -0.00068 -0.00068 1.04619 Item Value Threshold Converged? Maximum Force 0.016327 0.000450 NO RMS Force 0.003604 0.000300 NO Maximum Displacement 0.075107 0.001800 NO RMS Displacement 0.033009 0.001200 NO Predicted change in Energy=-2.460726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.526888 -2.729740 1.490505 2 1 0 4.619496 -2.731408 1.486364 3 1 0 3.161585 -1.700037 1.489316 4 1 0 3.162402 -3.247661 2.380812 5 6 0 1.091537 -3.590071 -0.000003 6 1 0 0.729159 -2.559311 0.001513 7 1 0 0.730678 -4.104530 -0.893798 8 1 0 0.730660 -4.107172 0.892258 9 6 0 3.526094 -5.310766 -0.000046 10 1 0 3.160868 -5.823775 -0.892948 11 1 0 4.618653 -5.306707 -0.000268 12 1 0 3.161224 -5.823681 0.893055 13 6 0 3.526874 -2.729651 -1.490451 14 1 0 3.161259 -1.700058 -1.489404 15 1 0 4.619482 -2.730987 -1.486137 16 1 0 3.162685 -3.247753 -2.380774 17 15 0 2.917014 -3.589481 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092618 0.000000 3 H 1.092582 1.785844 0.000000 4 H 1.092584 1.785967 1.786031 0.000000 5 C 2.982065 3.923403 3.174177 3.173958 0.000000 6 H 3.173867 4.167629 2.978021 3.472113 1.092605 7 H 3.923485 4.761675 4.167749 4.167803 1.092592 8 H 3.173973 4.167582 3.472776 2.977906 1.092591 9 C 2.980509 3.171440 3.922809 3.171302 2.981252 10 H 3.922738 4.165509 4.762395 4.165798 3.173156 11 H 3.170979 2.973591 4.165330 3.468411 3.922676 12 H 3.172243 3.469975 4.166529 2.974777 3.173353 13 C 2.980955 3.171002 3.173728 3.922735 2.982050 14 H 3.173922 3.470639 2.978720 4.168171 3.173990 15 H 3.170829 2.972501 3.470107 4.164532 3.923394 16 H 3.922726 4.164573 4.168096 4.761586 3.174099 17 P 1.825566 2.417437 2.418236 2.417706 1.825477 6 7 8 9 10 6 H 0.000000 7 H 1.785857 0.000000 8 H 1.785862 1.786058 0.000000 9 C 3.923437 3.173035 3.171640 0.000000 10 H 4.167733 2.976849 3.469813 1.092631 0.000000 11 H 4.761969 4.166531 4.165571 1.092566 1.785882 12 H 4.167241 3.472158 2.975575 1.092631 1.786004 13 C 3.175245 3.172538 3.923478 2.980513 3.172471 14 H 2.979306 3.470440 4.168252 3.922818 4.166630 15 H 4.168596 4.166567 4.761679 3.171627 3.470557 16 H 3.474377 2.976545 4.167264 3.171112 2.974814 17 P 2.418256 2.417483 2.417492 1.825869 2.418450 11 12 13 14 15 11 H 0.000000 12 H 1.785886 0.000000 13 C 3.170779 3.922731 0.000000 14 H 4.165265 4.762392 1.092582 0.000000 15 H 2.973573 4.165552 1.092618 1.785844 0.000000 16 H 3.467844 4.165737 1.092583 1.786030 1.785968 17 P 2.417527 2.418435 1.825566 2.418245 2.417442 16 17 16 H 0.000000 17 P 2.417692 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): 3.2874999 3.2859402 3.2852435 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 261.9214886347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=48931290. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826757201 A.U. after 10 cycles Convg = 0.3972D-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 -0.002023465 -0.002840385 -0.004924792 2 1 0.000219408 0.000586686 0.000976203 3 1 0.000449385 0.000401753 0.000994703 4 1 0.000465965 0.000648855 0.000837083 5 6 0.006031322 0.000009422 0.000000008 6 1 -0.001151186 -0.000184998 -0.000003185 7 1 -0.001138969 0.000060198 0.000142505 8 1 -0.001138991 0.000065929 -0.000139234 9 6 -0.002007723 0.005675944 -0.000001476 10 1 0.000472624 -0.001054333 0.000142489 11 1 0.000240577 -0.001126967 0.000000186 12 1 0.000472262 -0.001054492 -0.000142813 13 6 -0.002023172 -0.002838086 0.004926093 14 1 0.000449666 0.000401980 -0.000994507 15 1 0.000219439 0.000586643 -0.000976034 16 1 0.000465971 0.000649183 -0.000837062 17 15 -0.000003115 0.000012667 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006031322 RMS 0.001779892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002602175 RMS 0.000860364 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 Update second derivatives using D2CorX and points 1 2 DE= -2.85D-03 DEPred=-2.46D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4285D-01 Trust test= 1.16D+00 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00310 0.00310 0.00310 0.04786 Eigenvalues --- 0.04798 0.04811 0.05790 0.05793 0.05793 Eigenvalues --- 0.05794 0.05798 0.05799 0.05800 0.05800 Eigenvalues --- 0.13744 0.14417 0.14419 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21613 Eigenvalues --- 0.21623 0.21625 0.21664 0.34435 0.34435 Eigenvalues --- 0.34436 0.34437 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34441 0.34441 0.34443 0.34550 RFO step: Lambda=-2.90913759D-04 EMin= 3.06692154D-03 Quartic linear search produced a step of 0.16404. Iteration 1 RMS(Cart)= 0.00425589 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00004446 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 0.00022 -0.00021 0.00089 0.00068 2.06543 R2 2.06468 0.00022 -0.00020 0.00089 0.00069 2.06537 R3 2.06468 0.00022 -0.00020 0.00088 0.00068 2.06536 R4 3.44982 -0.00259 -0.01210 -0.00484 -0.01694 3.43288 R5 2.06472 0.00022 -0.00020 0.00088 0.00068 2.06540 R6 2.06470 0.00023 -0.00020 0.00090 0.00070 2.06540 R7 2.06470 0.00023 -0.00020 0.00091 0.00070 2.06540 R8 3.44965 -0.00260 -0.01211 -0.00488 -0.01700 3.43265 R9 2.06477 0.00023 -0.00021 0.00091 0.00070 2.06548 R10 2.06465 0.00023 -0.00020 0.00090 0.00070 2.06535 R11 2.06477 0.00023 -0.00021 0.00091 0.00070 2.06548 R12 3.45039 -0.00257 -0.01208 -0.00477 -0.01685 3.43354 R13 2.06468 0.00022 -0.00020 0.00089 0.00069 2.06537 R14 2.06475 0.00022 -0.00021 0.00089 0.00068 2.06543 R15 2.06468 0.00022 -0.00020 0.00088 0.00068 2.06536 R16 3.44982 -0.00259 -0.01210 -0.00484 -0.01694 3.43288 A1 1.91323 -0.00118 0.00007 -0.00863 -0.00859 1.90464 A2 1.91342 -0.00117 0.00007 -0.00856 -0.00853 1.90489 A3 1.90737 0.00117 -0.00010 0.00859 0.00846 1.91583 A4 1.91357 -0.00118 0.00008 -0.00860 -0.00856 1.90501 A5 1.90843 0.00119 -0.00006 0.00873 0.00863 1.91706 A6 1.90775 0.00118 -0.00007 0.00862 0.00851 1.91626 A7 1.91325 -0.00117 0.00008 -0.00854 -0.00850 1.90475 A8 1.91326 -0.00117 0.00008 -0.00854 -0.00850 1.90476 A9 1.90854 0.00118 -0.00004 0.00865 0.00857 1.91711 A10 1.91359 -0.00117 0.00007 -0.00857 -0.00855 1.90504 A11 1.90756 0.00117 -0.00009 0.00858 0.00845 1.91601 A12 1.90757 0.00117 -0.00009 0.00858 0.00845 1.91602 A13 1.91329 -0.00117 0.00007 -0.00857 -0.00854 1.90475 A14 1.91340 -0.00118 0.00007 -0.00861 -0.00858 1.90482 A15 1.90831 0.00118 -0.00007 0.00862 0.00851 1.91682 A16 1.91330 -0.00117 0.00007 -0.00857 -0.00854 1.90476 A17 1.90718 0.00118 -0.00007 0.00866 0.00855 1.91573 A18 1.90829 0.00118 -0.00007 0.00862 0.00852 1.91681 A19 1.91323 -0.00118 0.00007 -0.00863 -0.00859 1.90464 A20 1.91357 -0.00118 0.00008 -0.00860 -0.00856 1.90501 A21 1.90844 0.00119 -0.00006 0.00873 0.00863 1.91707 A22 1.91342 -0.00117 0.00007 -0.00856 -0.00853 1.90489 A23 1.90738 0.00117 -0.00010 0.00859 0.00846 1.91584 A24 1.90773 0.00118 -0.00007 0.00862 0.00851 1.91624 A25 1.91158 0.00000 0.00003 0.00001 0.00004 1.91162 A26 1.90980 0.00000 -0.00002 0.00003 0.00001 1.90982 A27 1.91046 0.00000 -0.00001 0.00000 0.00000 1.91046 A28 1.91058 -0.00001 -0.00002 -0.00009 -0.00011 1.91047 A29 1.91157 0.00000 0.00003 0.00002 0.00005 1.91161 A30 1.90981 0.00000 -0.00002 0.00003 0.00001 1.90982 D1 -3.14128 0.00000 0.00008 0.00086 0.00094 -3.14034 D2 1.04751 0.00001 0.00010 0.00095 0.00104 1.04855 D3 -1.04526 0.00001 0.00013 0.00089 0.00102 -1.04425 D4 -1.04704 0.00000 0.00008 0.00084 0.00092 -1.04612 D5 -3.14144 0.00001 0.00009 0.00093 0.00102 -3.14042 D6 1.04897 0.00000 0.00013 0.00087 0.00100 1.04997 D7 1.04784 0.00000 0.00010 0.00088 0.00098 1.04882 D8 -1.04656 0.00001 0.00011 0.00097 0.00108 -1.04548 D9 -3.13933 0.00001 0.00015 0.00091 0.00106 -3.13827 D10 1.04623 0.00000 0.00006 0.00033 0.00038 1.04661 D11 3.14015 0.00000 0.00004 0.00032 0.00036 3.14051 D12 -1.04911 0.00000 0.00003 0.00031 0.00033 -1.04878 D13 3.14067 0.00000 0.00007 0.00036 0.00043 3.14111 D14 -1.04859 0.00000 0.00005 0.00035 0.00041 -1.04818 D15 1.04533 0.00000 0.00004 0.00034 0.00038 1.04572 D16 -1.04824 0.00000 0.00004 0.00030 0.00034 -1.04790 D17 1.04569 0.00000 0.00003 0.00029 0.00031 1.04600 D18 3.13961 0.00000 0.00001 0.00028 0.00029 3.13990 D19 -3.14092 0.00000 0.00001 -0.00002 0.00000 -3.14093 D20 1.04725 0.00000 0.00000 0.00000 0.00001 1.04725 D21 -1.04775 0.00000 -0.00001 0.00002 0.00001 -1.04774 D22 -1.04680 0.00000 0.00002 0.00000 0.00001 -1.04678 D23 3.14137 0.00000 0.00000 0.00002 0.00002 3.14140 D24 1.04637 0.00000 -0.00001 0.00004 0.00003 1.04640 D25 1.04733 0.00000 0.00002 0.00002 0.00003 1.04736 D26 -1.04769 0.00000 0.00000 0.00004 0.00004 -1.04765 D27 3.14050 0.00000 -0.00001 0.00006 0.00005 3.14054 D28 -1.04935 0.00000 -0.00013 -0.00085 -0.00097 -1.05033 D29 1.04667 0.00000 -0.00008 -0.00082 -0.00090 1.04578 D30 3.14106 -0.00001 -0.00009 -0.00090 -0.00100 3.14007 D31 1.04490 -0.00001 -0.00013 -0.00087 -0.00100 1.04390 D32 3.14092 0.00000 -0.00008 -0.00084 -0.00092 3.14000 D33 -1.04787 -0.00001 -0.00010 -0.00093 -0.00102 -1.04889 D34 3.13895 -0.00001 -0.00015 -0.00089 -0.00103 3.13792 D35 -1.04820 0.00000 -0.00010 -0.00086 -0.00096 -1.04916 D36 1.04619 -0.00001 -0.00011 -0.00095 -0.00106 1.04513 Item Value Threshold Converged? Maximum Force 0.002602 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.016970 0.001800 NO RMS Displacement 0.004276 0.001200 NO Predicted change in Energy=-2.186801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523974 -2.733987 1.483199 2 1 0 4.616942 -2.730251 1.486545 3 1 0 3.162290 -1.702648 1.490708 4 1 0 3.164590 -3.246477 2.379147 5 6 0 1.100517 -3.589946 0.000000 6 1 0 0.729231 -2.561980 0.001165 7 1 0 0.730811 -4.103377 -0.891221 8 1 0 0.730800 -4.105405 0.890046 9 6 0 3.522868 -5.302374 -0.000081 10 1 0 3.161844 -5.823236 -0.890598 11 1 0 4.615792 -5.307808 -0.000281 12 1 0 3.162163 -5.823190 0.890591 13 6 0 3.523962 -2.733841 -1.483115 14 1 0 3.161987 -1.702604 -1.490712 15 1 0 4.616929 -2.729793 -1.486295 16 1 0 3.164858 -3.246461 -2.379100 17 15 0 2.916999 -3.589412 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092980 0.000000 3 H 1.092947 1.781010 0.000000 4 H 1.092943 1.781166 1.781218 0.000000 5 C 2.967438 3.913328 3.167809 3.168392 0.000000 6 H 3.168059 4.165209 2.979424 3.471932 1.092964 7 H 3.913420 4.758283 4.165234 4.165677 1.092964 8 H 3.167718 4.165208 3.470761 2.979684 1.092963 9 C 2.965928 3.165892 3.912862 3.164775 2.966512 10 H 3.912737 4.163493 4.759187 4.163043 3.166988 11 H 3.165017 2.975643 4.163279 3.466518 3.912570 12 H 3.166270 3.469556 4.164014 2.975778 3.167162 13 C 2.966315 3.164412 3.168247 3.912674 2.967429 14 H 3.168428 3.469440 2.981420 4.166457 3.167640 15 H 3.164249 2.972841 3.468941 4.161478 3.913323 16 H 3.912665 4.161518 4.166387 4.758247 3.168534 17 P 1.816602 2.416148 2.417074 2.416451 1.816482 6 7 8 9 10 6 H 0.000000 7 H 1.781084 0.000000 8 H 1.781087 1.781268 0.000000 9 C 3.913332 3.166592 3.165550 0.000000 10 H 4.165169 2.977891 3.468661 1.093003 0.000000 11 H 4.758669 4.163833 4.163126 1.092937 1.781094 12 H 4.164821 3.470459 2.976964 1.093003 1.781189 13 C 3.169092 3.166648 3.913417 2.965932 3.166475 14 H 2.980356 3.468964 4.165589 3.912871 4.164101 15 H 4.165921 4.164464 4.758288 3.166066 3.470089 16 H 3.473680 2.978703 4.165302 3.164598 2.975805 17 P 2.417012 2.416166 2.416173 1.816953 2.417248 11 12 13 14 15 11 H 0.000000 12 H 1.781098 0.000000 13 C 3.164837 3.912730 0.000000 14 H 4.163223 4.759184 1.092947 0.000000 15 H 2.975635 4.163537 1.092979 1.781009 0.000000 16 H 3.465998 4.162982 1.092943 1.781217 1.781167 17 P 2.416357 2.417234 1.816602 2.417083 2.416152 16 17 16 H 0.000000 17 P 2.416439 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): 3.3110200 3.3094449 3.3087629 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 262.7158928534 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=48931290. SCF Done: E(RB3LYP) = -500.826994493 A.U. after 7 cycles Convg = 0.4748D-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 -0.000297787 -0.000416103 -0.000718192 2 1 0.000170080 0.000161426 0.000250146 3 1 0.000066694 0.000212386 0.000257336 4 1 0.000082785 0.000111520 0.000311552 5 6 0.000861152 -0.000000362 -0.000000226 6 1 -0.000332669 0.000048261 -0.000002203 7 1 -0.000331132 -0.000048565 -0.000053480 8 1 -0.000331105 -0.000044625 0.000055762 9 6 -0.000287045 0.000834646 -0.000001188 10 1 0.000092796 -0.000321029 -0.000055604 11 1 0.000183444 -0.000285830 0.000000243 12 1 0.000092653 -0.000321462 0.000055387 13 6 -0.000297897 -0.000414079 0.000719354 14 1 0.000066862 0.000212301 -0.000256978 15 1 0.000170236 0.000161155 -0.000250112 16 1 0.000082810 0.000111784 -0.000311753 17 15 0.000008122 -0.000001425 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861152 RMS 0.000295821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000303234 RMS 0.000177265 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= -2.37D-04 DEPred=-2.19D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 5.40D-02 DXNew= 7.4478D-01 1.6210D-01 Trust test= 1.09D+00 RLast= 5.40D-02 DXMaxT set to 4.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00307 0.00310 0.00310 0.00310 0.04786 Eigenvalues --- 0.04798 0.04811 0.05700 0.05703 0.05703 Eigenvalues --- 0.05704 0.05707 0.05710 0.05710 0.05710 Eigenvalues --- 0.11875 0.14416 0.14420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21613 Eigenvalues --- 0.21623 0.21625 0.24088 0.34435 0.34435 Eigenvalues --- 0.34436 0.34437 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34441 0.34441 0.34443 0.34605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.45305979D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14962 -0.14962 Iteration 1 RMS(Cart)= 0.00163450 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06543 0.00018 0.00010 0.00046 0.00057 2.06600 R2 2.06537 0.00018 0.00010 0.00046 0.00056 2.06593 R3 2.06536 0.00018 0.00010 0.00046 0.00056 2.06593 R4 3.43288 0.00012 -0.00253 0.00185 -0.00068 3.43220 R5 2.06540 0.00017 0.00010 0.00044 0.00054 2.06594 R6 2.06540 0.00017 0.00011 0.00045 0.00056 2.06596 R7 2.06540 0.00017 0.00011 0.00045 0.00056 2.06596 R8 3.43265 0.00013 -0.00254 0.00192 -0.00062 3.43203 R9 2.06548 0.00017 0.00011 0.00045 0.00055 2.06603 R10 2.06535 0.00018 0.00010 0.00046 0.00056 2.06592 R11 2.06548 0.00017 0.00011 0.00045 0.00055 2.06603 R12 3.43354 0.00012 -0.00252 0.00181 -0.00071 3.43283 R13 2.06537 0.00018 0.00010 0.00046 0.00056 2.06593 R14 2.06543 0.00018 0.00010 0.00046 0.00057 2.06600 R15 2.06536 0.00018 0.00010 0.00046 0.00056 2.06593 R16 3.43288 0.00012 -0.00253 0.00185 -0.00068 3.43220 A1 1.90464 -0.00030 -0.00129 -0.00096 -0.00225 1.90239 A2 1.90489 -0.00030 -0.00128 -0.00095 -0.00223 1.90266 A3 1.91583 0.00030 0.00127 0.00094 0.00220 1.91803 A4 1.90501 -0.00030 -0.00128 -0.00095 -0.00224 1.90277 A5 1.91706 0.00030 0.00129 0.00094 0.00222 1.91928 A6 1.91626 0.00030 0.00127 0.00095 0.00221 1.91847 A7 1.90475 -0.00030 -0.00127 -0.00093 -0.00221 1.90254 A8 1.90476 -0.00030 -0.00127 -0.00094 -0.00222 1.90254 A9 1.91711 0.00029 0.00128 0.00088 0.00216 1.91926 A10 1.90504 -0.00030 -0.00128 -0.00097 -0.00225 1.90279 A11 1.91601 0.00030 0.00126 0.00096 0.00222 1.91823 A12 1.91602 0.00030 0.00126 0.00096 0.00221 1.91824 A13 1.90475 -0.00030 -0.00128 -0.00095 -0.00223 1.90252 A14 1.90482 -0.00030 -0.00128 -0.00094 -0.00223 1.90258 A15 1.91682 0.00029 0.00127 0.00091 0.00217 1.91900 A16 1.90476 -0.00030 -0.00128 -0.00095 -0.00223 1.90253 A17 1.91573 0.00030 0.00128 0.00098 0.00225 1.91798 A18 1.91681 0.00029 0.00127 0.00091 0.00218 1.91899 A19 1.90464 -0.00030 -0.00129 -0.00096 -0.00225 1.90239 A20 1.90501 -0.00030 -0.00128 -0.00095 -0.00224 1.90277 A21 1.91707 0.00030 0.00129 0.00093 0.00222 1.91929 A22 1.90489 -0.00030 -0.00128 -0.00095 -0.00223 1.90266 A23 1.91584 0.00030 0.00127 0.00094 0.00220 1.91803 A24 1.91624 0.00030 0.00127 0.00095 0.00222 1.91846 A25 1.91162 0.00000 0.00001 0.00001 0.00002 1.91164 A26 1.90982 0.00000 0.00000 -0.00002 -0.00002 1.90980 A27 1.91046 0.00000 0.00000 0.00001 0.00000 1.91046 A28 1.91047 0.00000 -0.00002 0.00001 0.00000 1.91046 A29 1.91161 0.00000 0.00001 0.00001 0.00002 1.91163 A30 1.90982 0.00000 0.00000 -0.00002 -0.00002 1.90980 D1 -3.14034 0.00000 0.00014 0.00105 0.00119 -3.13915 D2 1.04855 0.00000 0.00016 0.00104 0.00120 1.04974 D3 -1.04425 0.00000 0.00015 0.00107 0.00122 -1.04302 D4 -1.04612 0.00000 0.00014 0.00104 0.00118 -1.04495 D5 -3.14042 0.00000 0.00015 0.00103 0.00118 -3.13924 D6 1.04997 0.00000 0.00015 0.00106 0.00121 1.05118 D7 1.04882 0.00000 0.00015 0.00104 0.00119 1.05001 D8 -1.04548 0.00000 0.00016 0.00103 0.00119 -1.04428 D9 -3.13827 0.00000 0.00016 0.00107 0.00122 -3.13705 D10 1.04661 0.00000 0.00006 0.00047 0.00053 1.04714 D11 3.14051 0.00000 0.00005 0.00046 0.00051 3.14102 D12 -1.04878 0.00000 0.00005 0.00045 0.00050 -1.04828 D13 3.14111 0.00000 0.00006 0.00047 0.00053 -3.14155 D14 -1.04818 0.00000 0.00006 0.00046 0.00052 -1.04766 D15 1.04572 0.00000 0.00006 0.00045 0.00051 1.04622 D16 -1.04790 0.00000 0.00005 0.00047 0.00052 -1.04738 D17 1.04600 0.00000 0.00005 0.00046 0.00051 1.04651 D18 3.13990 0.00000 0.00004 0.00045 0.00050 3.14039 D19 -3.14093 0.00000 0.00000 0.00004 0.00004 -3.14089 D20 1.04725 0.00000 0.00000 0.00003 0.00003 1.04728 D21 -1.04774 0.00000 0.00000 0.00002 0.00002 -1.04772 D22 -1.04678 0.00000 0.00000 0.00005 0.00005 -1.04673 D23 3.14140 0.00000 0.00000 0.00004 0.00004 3.14144 D24 1.04640 0.00000 0.00000 0.00003 0.00003 1.04644 D25 1.04736 0.00000 0.00000 0.00006 0.00007 1.04743 D26 -1.04765 0.00000 0.00001 0.00005 0.00006 -1.04759 D27 3.14054 0.00000 0.00001 0.00004 0.00005 3.14059 D28 -1.05033 0.00000 -0.00015 -0.00100 -0.00115 -1.05148 D29 1.04578 0.00000 -0.00013 -0.00098 -0.00112 1.04466 D30 3.14007 0.00000 -0.00015 -0.00097 -0.00112 3.13895 D31 1.04390 0.00000 -0.00015 -0.00102 -0.00117 1.04273 D32 3.14000 0.00000 -0.00014 -0.00100 -0.00113 3.13887 D33 -1.04889 0.00000 -0.00015 -0.00098 -0.00114 -1.05003 D34 3.13792 0.00000 -0.00015 -0.00101 -0.00116 3.13676 D35 -1.04916 0.00000 -0.00014 -0.00099 -0.00113 -1.05030 D36 1.04513 0.00000 -0.00016 -0.00098 -0.00113 1.04399 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.004696 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-8.433703D-06 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 1.093244 1.780068 0.000000 4 H 1.093242 1.780237 1.780283 0.000000 5 C 2.966890 3.914097 3.168803 3.170517 0.000000 6 H 3.169819 4.167738 2.982701 3.475755 1.093249 7 H 3.914190 4.760974 4.167571 4.168644 1.093258 8 H 3.169027 4.167932 3.472225 2.983684 1.093258 9 C 2.965308 3.167934 3.913570 3.165682 2.965932 10 H 3.913423 4.166476 4.761804 4.165176 3.168482 11 H 3.166502 2.979813 4.166129 3.468240 3.913338 12 H 3.167747 3.472985 4.166321 2.978729 3.168618 13 C 2.965730 3.165330 3.170353 3.913410 2.966882 14 H 3.170502 3.471998 2.986255 4.169765 3.168661 15 H 3.165194 2.975195 3.471584 4.163381 3.914092 16 H 3.913404 4.163416 4.169708 4.760911 3.170634 17 P 1.816241 2.417731 2.418672 2.418044 1.816152 6 7 8 9 10 6 H 0.000000 7 H 1.780152 0.000000 8 H 1.780154 1.780320 0.000000 9 C 3.914034 3.167871 3.167324 0.000000 10 H 4.167609 2.981217 3.471635 1.093296 0.000000 11 H 4.761322 4.166294 4.165945 1.093235 1.780160 12 H 4.167460 3.472647 2.980778 1.093296 1.780250 13 C 3.170358 3.168456 3.914187 2.965310 3.167903 14 H 2.983135 3.471198 4.167719 3.913575 4.166382 15 H 4.168086 4.167556 4.760978 3.168078 3.473410 16 H 3.476742 2.983209 4.168478 3.165535 2.978737 17 P 2.418580 2.417788 2.417794 1.816575 2.418793 11 12 13 14 15 11 H 0.000000 12 H 1.780163 0.000000 13 C 3.166362 3.913418 0.000000 14 H 4.166089 4.761801 1.093244 0.000000 15 H 2.979815 4.166517 1.093279 1.780068 0.000000 16 H 3.467822 4.165121 1.093241 1.780283 1.780239 17 P 2.417965 2.418783 1.816241 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 3.3082697 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 262.6911489984 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=48931290. SCF Done: E(RB3LYP) = -500.827003373 A.U. after 7 cycles Convg = 0.1272D-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 -0.000009786 -0.000004861 -0.000011779 2 1 0.000013331 0.000019300 0.000012211 3 1 -0.000010028 0.000021087 0.000016493 4 1 0.000001447 0.000003013 0.000024069 5 6 0.000009836 -0.000007554 -0.000000143 6 1 -0.000023895 -0.000000275 -0.000001107 7 1 -0.000018530 -0.000019079 -0.000008654 8 1 -0.000018468 -0.000016952 0.000009873 9 6 0.000003202 0.000018277 -0.000000543 10 1 0.000014214 -0.000020508 -0.000009974 11 1 0.000027130 -0.000008722 0.000000325 12 1 0.000014188 -0.000021123 0.000009779 13 6 -0.000009802 -0.000003937 0.000012301 14 1 -0.000009852 0.000021000 -0.000016057 15 1 0.000013422 0.000018855 -0.000012403 16 1 0.000001441 0.000003330 -0.000024382 17 15 0.000002151 -0.000001851 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027130 RMS 0.000013709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051053 RMS 0.000015897 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= -8.88D-06 DEPred=-8.43D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 7.4478D-01 3.6851D-02 Trust test= 1.05D+00 RLast= 1.23D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00307 0.00309 0.00310 0.00310 0.04785 Eigenvalues --- 0.04798 0.04811 0.05677 0.05679 0.05679 Eigenvalues --- 0.05681 0.05684 0.05687 0.05687 0.05687 Eigenvalues --- 0.11737 0.14416 0.14420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21613 Eigenvalues --- 0.21623 0.21625 0.22113 0.34244 0.34435 Eigenvalues --- 0.34435 0.34436 0.34437 0.34439 0.34440 Eigenvalues --- 0.34440 0.34440 0.34441 0.34441 0.34443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.41784034D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11103 -0.12696 0.01592 Iteration 1 RMS(Cart)= 0.00030999 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06600 0.00002 0.00005 0.00000 0.00006 2.06605 R2 2.06593 0.00002 0.00005 0.00001 0.00006 2.06599 R3 2.06593 0.00002 0.00005 0.00000 0.00006 2.06598 R4 3.43220 0.00005 0.00019 -0.00001 0.00019 3.43239 R5 2.06594 0.00002 0.00005 0.00000 0.00005 2.06599 R6 2.06596 0.00002 0.00005 0.00000 0.00005 2.06601 R7 2.06596 0.00002 0.00005 0.00000 0.00005 2.06601 R8 3.43203 0.00005 0.00020 -0.00001 0.00019 3.43222 R9 2.06603 0.00002 0.00005 0.00000 0.00006 2.06609 R10 2.06592 0.00002 0.00005 0.00000 0.00006 2.06597 R11 2.06603 0.00002 0.00005 0.00001 0.00006 2.06609 R12 3.43283 0.00005 0.00019 0.00000 0.00019 3.43302 R13 2.06593 0.00002 0.00005 0.00001 0.00006 2.06599 R14 2.06600 0.00002 0.00005 0.00000 0.00006 2.06605 R15 2.06593 0.00002 0.00005 0.00000 0.00006 2.06598 R16 3.43220 0.00005 0.00019 -0.00001 0.00019 3.43239 A1 1.90239 -0.00002 -0.00011 0.00000 -0.00011 1.90228 A2 1.90266 -0.00002 -0.00011 0.00001 -0.00010 1.90255 A3 1.91803 0.00002 0.00011 -0.00001 0.00010 1.91813 A4 1.90277 -0.00002 -0.00011 0.00000 -0.00011 1.90266 A5 1.91928 0.00002 0.00011 0.00001 0.00012 1.91940 A6 1.91847 0.00002 0.00011 0.00000 0.00011 1.91858 A7 1.90254 -0.00001 -0.00011 0.00001 -0.00010 1.90244 A8 1.90254 -0.00002 -0.00011 0.00001 -0.00010 1.90244 A9 1.91926 0.00001 0.00010 -0.00003 0.00007 1.91934 A10 1.90279 -0.00002 -0.00011 0.00001 -0.00011 1.90268 A11 1.91823 0.00002 0.00011 0.00000 0.00011 1.91834 A12 1.91824 0.00002 0.00011 0.00000 0.00011 1.91835 A13 1.90252 -0.00002 -0.00011 0.00000 -0.00011 1.90241 A14 1.90258 -0.00002 -0.00011 0.00000 -0.00011 1.90247 A15 1.91900 0.00002 0.00011 -0.00001 0.00010 1.91910 A16 1.90253 -0.00002 -0.00011 0.00000 -0.00011 1.90241 A17 1.91798 0.00002 0.00011 0.00001 0.00012 1.91810 A18 1.91899 0.00002 0.00011 0.00000 0.00011 1.91909 A19 1.90239 -0.00002 -0.00011 0.00000 -0.00011 1.90228 A20 1.90277 -0.00002 -0.00011 0.00000 -0.00011 1.90266 A21 1.91929 0.00002 0.00011 0.00001 0.00012 1.91941 A22 1.90266 -0.00002 -0.00011 0.00001 -0.00011 1.90255 A23 1.91803 0.00001 0.00011 -0.00002 0.00009 1.91813 A24 1.91846 0.00002 0.00011 0.00000 0.00011 1.91857 A25 1.91164 0.00000 0.00000 -0.00001 -0.00001 1.91163 A26 1.90980 0.00000 0.00000 0.00001 0.00000 1.90980 A27 1.91046 0.00000 0.00000 -0.00001 0.00000 1.91046 A28 1.91046 0.00000 0.00000 0.00001 0.00001 1.91047 A29 1.91163 0.00000 0.00000 -0.00001 -0.00001 1.91163 A30 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 D1 -3.13915 0.00000 0.00012 0.00041 0.00052 -3.13863 D2 1.04974 0.00000 0.00012 0.00040 0.00051 1.05025 D3 -1.04302 0.00000 0.00012 0.00039 0.00051 -1.04251 D4 -1.04495 0.00000 0.00012 0.00040 0.00052 -1.04443 D5 -3.13924 0.00000 0.00011 0.00039 0.00051 -3.13873 D6 1.05118 0.00000 0.00012 0.00039 0.00051 1.05169 D7 1.05001 0.00000 0.00012 0.00041 0.00052 1.05053 D8 -1.04428 0.00000 0.00012 0.00040 0.00051 -1.04377 D9 -3.13705 0.00000 0.00012 0.00039 0.00051 -3.13654 D10 1.04714 0.00000 0.00005 0.00022 0.00027 1.04741 D11 3.14102 0.00000 0.00005 0.00022 0.00028 3.14130 D12 -1.04828 0.00000 0.00005 0.00023 0.00028 -1.04800 D13 -3.14155 0.00000 0.00005 0.00022 0.00027 -3.14128 D14 -1.04766 0.00000 0.00005 0.00022 0.00027 -1.04739 D15 1.04622 0.00000 0.00005 0.00023 0.00028 1.04650 D16 -1.04738 0.00000 0.00005 0.00022 0.00027 -1.04710 D17 1.04651 0.00000 0.00005 0.00023 0.00028 1.04679 D18 3.14039 0.00000 0.00005 0.00024 0.00029 3.14068 D19 -3.14089 0.00000 0.00000 0.00004 0.00005 -3.14085 D20 1.04728 0.00000 0.00000 0.00004 0.00005 1.04733 D21 -1.04772 0.00000 0.00000 0.00004 0.00004 -1.04768 D22 -1.04673 0.00000 0.00001 0.00004 0.00005 -1.04669 D23 3.14144 0.00000 0.00000 0.00004 0.00005 3.14149 D24 1.04644 0.00000 0.00000 0.00004 0.00004 1.04648 D25 1.04743 0.00000 0.00001 0.00004 0.00005 1.04747 D26 -1.04759 0.00000 0.00001 0.00004 0.00005 -1.04754 D27 3.14059 0.00000 0.00000 0.00004 0.00005 3.14064 D28 -1.05148 0.00000 -0.00011 -0.00031 -0.00042 -1.05190 D29 1.04466 0.00000 -0.00011 -0.00033 -0.00044 1.04422 D30 3.13895 0.00000 -0.00011 -0.00032 -0.00043 3.13852 D31 1.04273 0.00000 -0.00011 -0.00031 -0.00043 1.04230 D32 3.13887 0.00000 -0.00011 -0.00033 -0.00044 3.13842 D33 -1.05003 0.00000 -0.00011 -0.00032 -0.00043 -1.05046 D34 3.13676 0.00000 -0.00011 -0.00032 -0.00043 3.13633 D35 -1.05030 0.00000 -0.00011 -0.00033 -0.00044 -1.05074 D36 1.04399 0.00000 -0.00011 -0.00032 -0.00043 1.04356 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-5.307280D-08 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) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -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) 1.8162 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8166 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8162 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9987 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0142 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.8951 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0209 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9667 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9203 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0074 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0077 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9657 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0219 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9064 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9068 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0064 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.01 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9505 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0067 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.8922 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9498 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.9986 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0208 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9672 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0143 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.8952 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9196 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5288 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4235 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4614 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4615 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.5284 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4236 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.86 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.1458 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.7607 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.8711 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.8652 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.2283 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.1611 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.833 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.7396 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9965 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9674 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0619 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9974 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0265 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9442 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0102 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9606 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9313 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9598 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0048 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0301 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9734 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9913 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9564 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.013 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0223 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9428 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.2451 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.8545 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.8484 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.7441 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.8438 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.1623 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.7229 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.1775 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.8164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.093244 1.780068 0.000000 4 H 1.093242 1.780237 1.780283 0.000000 5 C 2.966890 3.914097 3.168803 3.170517 0.000000 6 H 3.169819 4.167738 2.982701 3.475755 1.093249 7 H 3.914190 4.760974 4.167571 4.168644 1.093258 8 H 3.169027 4.167932 3.472225 2.983684 1.093258 9 C 2.965308 3.167934 3.913570 3.165682 2.965932 10 H 3.913423 4.166476 4.761804 4.165176 3.168482 11 H 3.166502 2.979813 4.166129 3.468240 3.913338 12 H 3.167747 3.472985 4.166321 2.978729 3.168618 13 C 2.965730 3.165330 3.170353 3.913410 2.966882 14 H 3.170502 3.471998 2.986255 4.169765 3.168661 15 H 3.165194 2.975195 3.471584 4.163381 3.914092 16 H 3.913404 4.163416 4.169708 4.760911 3.170634 17 P 1.816241 2.417731 2.418672 2.418044 1.816152 6 7 8 9 10 6 H 0.000000 7 H 1.780152 0.000000 8 H 1.780154 1.780320 0.000000 9 C 3.914034 3.167871 3.167324 0.000000 10 H 4.167609 2.981217 3.471635 1.093296 0.000000 11 H 4.761322 4.166294 4.165945 1.093235 1.780160 12 H 4.167460 3.472647 2.980778 1.093296 1.780250 13 C 3.170358 3.168456 3.914187 2.965310 3.167903 14 H 2.983135 3.471198 4.167719 3.913575 4.166382 15 H 4.168086 4.167556 4.760978 3.168078 3.473410 16 H 3.476742 2.983209 4.168478 3.165535 2.978737 17 P 2.418580 2.417788 2.417794 1.816575 2.418793 11 12 13 14 15 11 H 0.000000 12 H 1.780163 0.000000 13 C 3.166362 3.913418 0.000000 14 H 4.166089 4.761801 1.093244 0.000000 15 H 2.979815 4.166517 1.093279 1.780068 0.000000 16 H 3.467822 4.165121 1.093241 1.780283 1.780239 17 P 2.417965 2.418783 1.816241 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 3.3082697 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37613 -10.37610 -10.37610 -10.37608 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 -0.63373 -0.60229 -0.60227 -0.57881 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53936 -0.53929 -0.53924 Alpha virt. eigenvalues -- -0.11015 -0.11003 -0.10987 -0.10153 -0.05093 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03830 -0.03823 -0.03817 Alpha virt. eigenvalues -- 0.00637 0.00639 0.00641 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19714 0.19725 0.19730 0.24759 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43564 0.43580 0.43595 Alpha virt. eigenvalues -- 0.46729 0.46740 0.46742 0.47407 0.56962 Alpha virt. eigenvalues -- 0.56964 0.57662 0.57690 0.57723 0.68535 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 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23841 1.30726 1.30726 1.50505 1.50582 Alpha virt. eigenvalues -- 1.50654 1.75117 1.85229 1.85233 1.85234 Alpha virt. eigenvalues -- 1.85330 1.87437 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 2.19116 2.19122 2.19413 2.19417 Alpha virt. eigenvalues -- 2.41970 2.47508 2.47512 2.47521 2.61141 Alpha virt. eigenvalues -- 2.61143 2.65367 2.65368 2.65383 2.67381 Alpha virt. eigenvalues -- 2.67400 2.67405 2.95839 3.00662 3.00664 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22466 3.22468 3.24340 Alpha virt. eigenvalues -- 3.24343 3.25160 3.25164 3.25165 3.34972 Alpha virt. eigenvalues -- 4.26251 4.27340 4.27346 4.27351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135749 0.377485 0.377552 0.377527 -0.032222 -0.001791 2 H 0.377485 0.484094 -0.016370 -0.016361 0.001668 0.000006 3 H 0.377552 -0.016370 0.483975 -0.016343 -0.001795 0.000784 4 H 0.377527 -0.016361 -0.016343 0.484051 -0.001784 -0.000137 5 C -0.032222 0.001668 -0.001795 -0.001784 5.135672 0.377526 6 H -0.001791 0.000006 0.000784 -0.000137 0.377526 0.483966 7 H 0.001667 -0.000029 0.000006 0.000005 0.377522 -0.016362 8 H -0.001794 0.000006 -0.000138 0.000779 0.377522 -0.016361 9 C -0.032299 -0.001799 0.001669 -0.001807 -0.032278 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 -0.001795 -0.000137 0.000006 0.000791 -0.001792 0.000006 13 C -0.032296 -0.001819 -0.001773 0.001670 -0.032223 -0.001788 14 H -0.001773 -0.000137 0.000777 0.000005 -0.001795 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 -0.001784 -0.000136 17 P 0.345327 -0.021397 -0.021453 -0.021453 0.345262 -0.021421 7 8 9 10 11 12 1 C 0.001667 -0.001794 -0.032299 0.001669 -0.001801 -0.001795 2 H -0.000029 0.000006 -0.001799 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 0.377522 0.377522 -0.032278 -0.001792 0.001670 -0.001792 6 H -0.016362 -0.016361 0.001668 0.000006 -0.000029 0.000006 7 H 0.484026 -0.016350 -0.001799 0.000785 0.000006 -0.000137 8 H -0.016350 0.484025 -0.001801 -0.000138 0.000006 0.000785 9 C -0.001799 -0.001801 5.135858 0.377517 0.377503 0.377517 10 H 0.000785 -0.000138 0.377517 0.484065 -0.016367 -0.016358 11 H 0.000006 0.000006 0.377503 -0.016367 0.484147 -0.016367 12 H -0.000137 0.000785 0.377517 -0.016358 -0.016367 0.484066 13 C -0.001797 0.001667 -0.032299 -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 -0.021437 -0.021437 0.345396 -0.021433 -0.021430 -0.021433 13 14 15 16 17 1 C -0.032296 -0.001773 -0.001820 0.001670 0.345327 2 H -0.001819 -0.000137 0.000795 0.000006 -0.021397 3 H -0.001773 0.000777 -0.000138 0.000005 -0.021453 4 H 0.001670 0.000005 0.000006 -0.000029 -0.021453 5 C -0.032223 -0.001795 0.001668 -0.001784 0.345262 6 H -0.001788 0.000783 0.000006 -0.000136 -0.021421 7 H -0.001797 -0.000138 0.000006 0.000780 -0.021437 8 H 0.001667 0.000006 -0.000029 0.000005 -0.021437 9 C -0.032299 0.001669 -0.001798 -0.001808 0.345396 10 H -0.001794 0.000006 -0.000137 0.000791 -0.021433 11 H -0.001801 0.000006 0.000785 -0.000139 -0.021430 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135749 0.377553 0.377485 0.377526 0.345327 14 H 0.377553 0.483974 -0.016370 -0.016343 -0.021453 15 H 0.377485 -0.016370 0.484094 -0.016361 -0.021397 16 H 0.377526 -0.016343 -0.016361 0.484052 -0.021453 17 P 0.345327 -0.021453 -0.021397 -0.021453 13.150284 Mulliken atomic charges: 1 1 C -0.511055 2 H 0.193200 3 H 0.193258 4 H 0.193211 5 C -0.511045 6 H 0.193277 7 H 0.193246 8 H 0.193247 9 C -0.511108 10 H 0.193197 11 H 0.193158 12 H 0.193196 13 C -0.511055 14 H 0.193259 15 H 0.193200 16 H 0.193210 17 P 0.725602 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068615 5 C 0.068725 9 C 0.068444 13 C 0.068615 17 P 0.725602 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4424.1523 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0126 Y= -17.2416 Z= 0.0000 Tot= 22.2177 Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6206 YY= 30.6224 ZZ= -31.2659 XY= -50.2961 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6282 YY= 27.6300 ZZ= -34.2583 XY= -50.2961 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.6586 YYY= 112.9697 ZZZ= -0.0007 XYY= 90.4395 XXY= -34.4838 XXZ= 0.0001 XZZ= -90.0737 YZZ= 113.8553 YYZ= 0.0007 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.8045 YYYY= -1832.0312 ZZZZ= -234.9844 XXXY= 562.6696 XXXZ= -0.0002 YYYX= 311.9452 YYYZ= -0.0068 ZZZX= 0.0016 ZZZY= 0.0025 XXYY= -218.2104 XXZZ= -341.7775 YYZZ= -492.7993 XXYZ= -0.0002 YYXZ= -0.0020 ZZXY= 333.6178 N-N= 2.626911489984D+02 E-N=-1.693599891734D+03 KE= 4.978551840711D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\P2stopt\ \1,1\C,3.5239534729,-2.734268736,1.4829296367\H,4.6172061049,-2.728382 2754,1.4877305816\H,3.1624424925,-1.7025772197,1.493192571\H,3.1665785 727,-3.2459828213,2.3804869623\C,1.1008390405,-3.5897665287,0.00000210 28\H,0.7273354505,-2.5623000764,0.0006662823\H,0.728704845,-4.10332926 71,-0.8904941466\H,0.7286968325,-4.1044877063,0.8898257758\C,3.5225698 11,-5.3020670886,-0.0001287689\H,3.1625489696,-5.8249733322,-0.8902134 979\H,4.6157756747,-5.3100661944,-0.0002858169\H,3.1627985942,-5.82500 74375,0.8900363912\C,3.5239407752,-2.7340432619,-1.482800241\H,3.16218 75099,-1.7024363782,-1.4930624966\H,4.6171923709,-2.7278972939,-1.4874 645463\H,3.1667965338,-3.2458010609,-2.3804241744\P,2.916990949,-3.589 4023214,0.0000023849\\Version=EM64L-G09RevC.01\HF=-500.8270034\RMSD=1. 272e-09\RMSF=1.371e-05\Dipole=-0.0006103,0.0005826,0.0000002\Quadrupol e=4.9279412,20.5422405,-25.4701817,-37.3939481,0.0000247,-0.0000156\PG =C01 [X(C4H12P1)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 11:32:51 2013.