Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88852/Gau-10802.inp" -scrdir="/home/scan-user-1/run/88852/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622891.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=15,26=4/3(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=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------------------------ Optimisation P(CH3)4plus ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 2.12329 1.57534 0. H 1.72817 2.62027 0.00203 H 1.72795 1.05476 -0.90593 H 1.72789 1.0512 0.90385 C 4.13891 2.29622 -1.2436 C 4.13905 2.29152 1.2462 C 4.13883 0.13792 -0.00271 H 3.76472 1.77904 -2.15955 H 3.76438 3.34794 -1.25026 H 5.2547 2.31826 -1.28121 H 3.76453 1.7713 2.16031 H 5.25486 2.31289 1.28398 H 3.76503 3.3434 1.25671 H 5.25465 0.09435 -0.00336 H 3.76485 -0.39679 0.90321 H 3.76404 -0.39363 -0.91015 P 3.66329 1.57534 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,8) 1.1164 estimate D2E/DX2 ! ! R6 R(5,9) 1.1164 estimate D2E/DX2 ! ! R7 R(5,10) 1.1166 estimate D2E/DX2 ! ! R8 R(5,17) 1.5141 estimate D2E/DX2 ! ! R9 R(6,11) 1.1165 estimate D2E/DX2 ! ! R10 R(6,12) 1.1167 estimate D2E/DX2 ! ! R11 R(6,13) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(7,14) 1.1167 estimate D2E/DX2 ! ! R14 R(7,15) 1.1164 estimate D2E/DX2 ! ! R15 R(7,16) 1.1165 estimate D2E/DX2 ! ! R16 R(7,17) 1.514 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.191 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1922 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.7128 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.7248 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.7282 estimate D2E/DX2 ! ! A7 A(8,5,9) 108.6055 estimate D2E/DX2 ! ! A8 A(8,5,10) 108.446 estimate D2E/DX2 ! ! A9 A(8,5,17) 110.3664 estimate D2E/DX2 ! ! A10 A(9,5,10) 108.4462 estimate D2E/DX2 ! ! A11 A(9,5,17) 110.3674 estimate D2E/DX2 ! ! A12 A(10,5,17) 110.5459 estimate D2E/DX2 ! ! A13 A(11,6,12) 108.4467 estimate D2E/DX2 ! ! A14 A(11,6,13) 108.5976 estimate D2E/DX2 ! ! A15 A(11,6,17) 110.3714 estimate D2E/DX2 ! ! A16 A(12,6,13) 108.4451 estimate D2E/DX2 ! ! A17 A(12,6,17) 110.5421 estimate D2E/DX2 ! ! A18 A(13,6,17) 110.3742 estimate D2E/DX2 ! ! A19 A(14,7,15) 108.4512 estimate D2E/DX2 ! ! A20 A(14,7,16) 108.4449 estimate D2E/DX2 ! ! A21 A(14,7,17) 110.5421 estimate D2E/DX2 ! ! A22 A(15,7,16) 108.6049 estimate D2E/DX2 ! ! A23 A(15,7,17) 110.3677 estimate D2E/DX2 ! ! A24 A(16,7,17) 110.3667 estimate D2E/DX2 ! ! A25 A(1,17,5) 108.3085 estimate D2E/DX2 ! ! A26 A(1,17,6) 108.3146 estimate D2E/DX2 ! ! A27 A(1,17,7) 108.3057 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6182 estimate D2E/DX2 ! ! A29 A(5,17,7) 110.6028 estimate D2E/DX2 ! ! A30 A(6,17,7) 110.6013 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0116 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 60.0035 estimate D2E/DX2 ! ! D3 D(2,1,17,7) 179.9968 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.9829 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 179.9981 estimate D2E/DX2 ! ! D6 D(3,1,17,7) -60.0087 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9901 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -59.9948 estimate D2E/DX2 ! ! D9 D(4,1,17,7) 59.9985 estimate D2E/DX2 ! ! D10 D(8,5,17,1) -60.0395 estimate D2E/DX2 ! ! D11 D(8,5,17,6) -178.603 estimate D2E/DX2 ! ! D12 D(8,5,17,7) 58.5042 estimate D2E/DX2 ! ! D13 D(9,5,17,1) 60.0161 estimate D2E/DX2 ! ! D14 D(9,5,17,6) -58.5474 estimate D2E/DX2 ! ! D15 D(9,5,17,7) 178.5598 estimate D2E/DX2 ! ! D16 D(10,5,17,1) 179.9887 estimate D2E/DX2 ! ! D17 D(10,5,17,6) 61.4253 estimate D2E/DX2 ! ! D18 D(10,5,17,7) -61.4675 estimate D2E/DX2 ! ! D19 D(11,6,17,1) 60.0107 estimate D2E/DX2 ! ! D20 D(11,6,17,5) 178.5705 estimate D2E/DX2 ! ! D21 D(11,6,17,7) -58.5358 estimate D2E/DX2 ! ! D22 D(12,6,17,1) 179.9842 estimate D2E/DX2 ! ! D23 D(12,6,17,5) -61.456 estimate D2E/DX2 ! ! D24 D(12,6,17,7) 61.4376 estimate D2E/DX2 ! ! D25 D(13,6,17,1) -60.0426 estimate D2E/DX2 ! ! D26 D(13,6,17,5) 58.5172 estimate D2E/DX2 ! ! D27 D(13,6,17,7) -178.5891 estimate D2E/DX2 ! ! D28 D(14,7,17,1) 179.9689 estimate D2E/DX2 ! ! D29 D(14,7,17,5) 61.4235 estimate D2E/DX2 ! ! D30 D(14,7,17,6) -61.4791 estimate D2E/DX2 ! ! D31 D(15,7,17,1) -60.0544 estimate D2E/DX2 ! ! D32 D(15,7,17,5) -178.5999 estimate D2E/DX2 ! ! D33 D(15,7,17,6) 58.4975 estimate D2E/DX2 ! ! D34 D(16,7,17,1) 60.0009 estimate D2E/DX2 ! ! D35 D(16,7,17,5) -58.5446 estimate D2E/DX2 ! ! D36 D(16,7,17,6) 178.5528 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123288 1.575342 0.000000 2 1 0 1.728174 2.620271 0.002026 3 1 0 1.727952 1.054756 -0.905933 4 1 0 1.727893 1.051202 0.903848 5 6 0 4.138908 2.296215 -1.243596 6 6 0 4.139047 2.291517 1.246201 7 6 0 4.138829 0.137923 -0.002707 8 1 0 3.764722 1.779041 -2.159551 9 1 0 3.764381 3.347943 -1.250259 10 1 0 5.254702 2.318255 -1.281208 11 1 0 3.764527 1.771305 2.160307 12 1 0 5.254864 2.312892 1.283976 13 1 0 3.765032 3.343405 1.256710 14 1 0 5.254654 0.094350 -0.003355 15 1 0 3.764853 -0.396791 0.903206 16 1 0 3.764036 -0.393631 -0.910152 17 15 0 3.663288 1.575342 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117137 0.000000 3 H 1.117146 1.809759 0.000000 4 H 1.117140 1.809769 1.809785 0.000000 5 C 2.475664 2.732806 2.732754 3.460429 0.000000 6 C 2.475724 2.732830 3.460439 2.732993 2.489801 7 C 2.475598 3.460250 2.732898 2.732862 2.489584 8 H 2.720195 3.086683 2.498916 3.750045 1.116449 9 H 2.720009 2.498772 3.086148 3.749997 1.116444 10 H 3.463982 3.764878 3.765001 4.338004 1.116645 11 H 2.720109 3.086366 3.750055 2.499023 3.464426 12 H 3.464007 3.765026 4.337939 3.765087 2.763015 13 H 2.720421 2.499189 3.750285 3.086850 2.736406 14 H 3.463929 4.337784 3.764925 3.765187 2.762479 15 H 2.720262 3.750047 3.086898 2.499178 3.464240 16 H 2.719796 3.749722 2.498696 3.086101 2.736235 17 P 1.540000 2.199215 2.199375 2.199413 1.514068 6 7 8 9 10 6 C 0.000000 7 C 2.489525 0.000000 8 H 3.464376 2.735910 0.000000 9 H 2.736553 3.464221 1.813357 0.000000 10 H 2.762825 2.762894 1.811706 1.811704 0.000000 11 H 1.116456 2.736177 4.319865 3.757359 3.789961 12 H 1.116661 2.762530 3.789907 3.116924 2.565189 13 H 1.116452 3.464241 3.757402 2.506973 3.116260 14 H 2.762881 1.116676 3.115647 3.789663 2.564890 15 H 2.735812 1.116448 3.756957 4.319774 3.789828 16 H 3.464176 1.116457 2.506292 3.757000 3.116744 17 P 1.514025 1.514041 2.171507 2.171515 2.173939 11 12 13 14 15 11 H 0.000000 12 H 1.811733 0.000000 13 H 1.813281 1.811712 0.000000 14 H 3.116744 2.564985 3.789867 0.000000 15 H 2.506180 3.115686 3.756864 1.811790 0.000000 16 H 3.756949 3.789727 4.319807 1.811725 1.813362 17 P 2.171538 2.173865 2.171570 2.173890 2.171499 16 17 16 H 0.000000 17 P 2.171493 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): 4.5128346 4.5122752 4.4817580 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.1838757122 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 8.75D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.592328660 A.U. after 12 cycles NFock= 12 Conv=0.61D-09 -V/T= 2.0004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26190 -10.35834 -10.35833 -10.35832 -10.35551 Alpha occ. eigenvalues -- -6.76393 -4.92302 -4.92302 -4.92278 -1.09709 Alpha occ. eigenvalues -- -0.92689 -0.92686 -0.91884 -0.72267 -0.67711 Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.62725 -0.62724 -0.57436 Alpha occ. eigenvalues -- -0.57145 -0.57144 -0.55817 -0.55814 -0.55071 Alpha virt. eigenvalues -- -0.12367 -0.09333 -0.09332 -0.09213 -0.06784 Alpha virt. eigenvalues -- -0.06783 -0.03561 -0.03507 -0.03507 0.02321 Alpha virt. eigenvalues -- 0.02502 0.02503 0.04466 0.05709 0.05714 Alpha virt. eigenvalues -- 0.15229 0.21499 0.21499 0.21577 0.29584 Alpha virt. eigenvalues -- 0.29585 0.34674 0.42440 0.42442 0.42560 Alpha virt. eigenvalues -- 0.50484 0.51865 0.51871 0.52537 0.52539 Alpha virt. eigenvalues -- 0.57587 0.62644 0.63135 0.63136 0.66542 Alpha virt. eigenvalues -- 0.66673 0.66960 0.66960 0.67574 0.67577 Alpha virt. eigenvalues -- 0.68572 0.75872 0.75874 0.76257 0.78171 Alpha virt. eigenvalues -- 0.78173 1.08046 1.09964 1.09971 1.16812 Alpha virt. eigenvalues -- 1.23245 1.23255 1.24410 1.26943 1.27497 Alpha virt. eigenvalues -- 1.27502 1.41758 1.41761 1.65544 1.67805 Alpha virt. eigenvalues -- 1.67817 1.81358 1.81360 1.81401 1.83068 Alpha virt. eigenvalues -- 1.83213 1.83214 1.83389 1.88548 1.88550 Alpha virt. eigenvalues -- 1.88794 1.90461 1.90466 2.00233 2.15331 Alpha virt. eigenvalues -- 2.15352 2.15403 2.15406 2.16160 2.16161 Alpha virt. eigenvalues -- 2.29753 2.29756 2.32965 2.33378 2.33381 Alpha virt. eigenvalues -- 2.45894 2.45899 2.46484 2.49375 2.59935 Alpha virt. eigenvalues -- 2.59937 2.60829 2.61057 2.61057 2.68420 Alpha virt. eigenvalues -- 2.69202 2.69206 2.87223 2.96019 2.96230 Alpha virt. eigenvalues -- 2.96233 3.16522 3.16678 3.16678 3.17953 Alpha virt. eigenvalues -- 3.17973 3.17975 3.29834 3.29838 3.44254 Alpha virt. eigenvalues -- 4.37320 4.38207 4.38211 4.41885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176926 0.372161 0.372163 0.372162 -0.084148 -0.084145 2 H 0.372161 0.485261 -0.010874 -0.010872 -0.007567 -0.007562 3 H 0.372163 -0.010874 0.485225 -0.010871 -0.007564 0.005127 4 H 0.372162 -0.010872 -0.010871 0.485219 0.005127 -0.007564 5 C -0.084148 -0.007567 -0.007564 0.005127 5.158006 -0.079477 6 C -0.084145 -0.007562 0.005127 -0.007564 -0.079477 5.158003 7 C -0.084176 0.005130 -0.007567 -0.007561 -0.079518 -0.079522 8 H -0.008247 -0.000335 0.000793 0.000132 0.372510 0.005046 9 H -0.008242 0.000796 -0.000336 0.000133 0.372514 -0.007949 10 H 0.005317 0.000093 0.000093 -0.000130 0.371739 -0.007220 11 H -0.008243 -0.000336 0.000133 0.000794 0.005046 0.372514 12 H 0.005317 0.000093 -0.000130 0.000093 -0.007222 0.371734 13 H -0.008240 0.000795 0.000132 -0.000335 -0.007947 0.372506 14 H 0.005319 -0.000130 0.000093 0.000093 -0.007223 -0.007223 15 H -0.008244 0.000132 -0.000334 0.000794 0.005049 -0.007956 16 H -0.008249 0.000133 0.000795 -0.000336 -0.007956 0.005049 17 P 0.424772 -0.021110 -0.021091 -0.021091 0.426006 0.426016 7 8 9 10 11 12 1 C -0.084176 -0.008247 -0.008242 0.005317 -0.008243 0.005317 2 H 0.005130 -0.000335 0.000796 0.000093 -0.000336 0.000093 3 H -0.007567 0.000793 -0.000336 0.000093 0.000133 -0.000130 4 H -0.007561 0.000132 0.000133 -0.000130 0.000794 0.000093 5 C -0.079518 0.372510 0.372514 0.371739 0.005046 -0.007222 6 C -0.079522 0.005046 -0.007949 -0.007220 0.372514 0.371734 7 C 5.158028 -0.007955 0.005049 -0.007223 -0.007958 -0.007225 8 H -0.007955 0.478391 -0.010071 -0.010251 -0.000127 0.000084 9 H 0.005049 -0.010071 0.478413 -0.010250 0.000105 -0.000333 10 H -0.007223 -0.010251 -0.010250 0.481640 0.000084 0.000960 11 H -0.007958 -0.000127 0.000105 0.000084 0.478387 -0.010250 12 H -0.007225 0.000084 -0.000333 0.000960 -0.010250 0.481638 13 H 0.005049 0.000105 0.000663 -0.000335 -0.010076 -0.010249 14 H 0.371735 -0.000335 0.000084 0.000962 -0.000334 0.000961 15 H 0.372516 0.000105 -0.000127 0.000084 0.000663 -0.000335 16 H 0.372514 0.000663 0.000105 -0.000333 0.000105 0.000084 17 P 0.426008 -0.021149 -0.021173 -0.023229 -0.021155 -0.023228 13 14 15 16 17 1 C -0.008240 0.005319 -0.008244 -0.008249 0.424772 2 H 0.000795 -0.000130 0.000132 0.000133 -0.021110 3 H 0.000132 0.000093 -0.000334 0.000795 -0.021091 4 H -0.000335 0.000093 0.000794 -0.000336 -0.021091 5 C -0.007947 -0.007223 0.005049 -0.007956 0.426006 6 C 0.372506 -0.007223 -0.007956 0.005049 0.426016 7 C 0.005049 0.371735 0.372516 0.372514 0.426008 8 H 0.000105 -0.000335 0.000105 0.000663 -0.021149 9 H 0.000663 0.000084 -0.000127 0.000105 -0.021173 10 H -0.000335 0.000962 0.000084 -0.000333 -0.023229 11 H -0.010076 -0.000334 0.000663 0.000105 -0.021155 12 H -0.010249 0.000961 -0.000335 0.000084 -0.023228 13 H 0.478406 0.000084 0.000105 -0.000127 -0.021164 14 H 0.000084 0.481670 -0.010247 -0.010253 -0.023235 15 H 0.000105 -0.010247 0.478417 -0.010071 -0.021165 16 H -0.000127 -0.010253 -0.010071 0.478430 -0.021162 17 P -0.021164 -0.023235 -0.021165 -0.021162 13.223234 Mulliken charges: 1 1 C -0.432203 2 H 0.194189 3 H 0.194212 4 H 0.194212 5 C -0.427374 6 C -0.427378 7 C -0.427324 8 H 0.200640 9 H 0.200620 10 H 0.197999 11 H 0.200648 12 H 0.198009 13 H 0.200629 14 H 0.197978 15 H 0.200614 16 H 0.200610 17 P 0.333919 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150409 5 C 0.171885 6 C 0.171908 7 C 0.171878 17 P 0.333919 Electronic spatial extent (au): = 3282.8961 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 17.6227 Y= 7.5669 Z= 0.0001 Tot= 19.1786 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.5990 YY= -19.8182 ZZ= -31.7359 XY= 27.7631 XZ= 0.0003 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9174 YY= -13.4998 ZZ= -25.4175 XY= 27.7631 XZ= 0.0003 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.8754 YYY= -130.0970 ZZZ= -0.0017 XYY= -72.5344 XXY= 51.3636 XXZ= 0.0009 XZZ= -116.2613 YZZ= -51.1049 YYZ= 0.0083 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1834.0967 YYYY= -623.5541 ZZZZ= -187.6353 XXXY= -174.6100 XXXZ= -0.0024 YYYX= -480.1380 YYYZ= 0.0384 ZZZX= 0.0111 ZZZY= -0.0008 XXYY= -409.8687 XXZZ= -490.7549 YYZZ= -144.7955 XXYZ= 0.0083 YYXZ= 0.0109 ZZXY= -183.5684 N-N= 3.001838757122D+02 E-N=-1.770256745931D+03 KE= 5.003717883575D+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 -0.236212752 0.000034282 0.000001558 2 1 -0.001846482 -0.015120268 -0.000027365 3 1 -0.001826422 0.007531622 0.013108337 4 1 -0.001824978 0.007581259 -0.013074731 5 6 0.087842874 0.126907520 -0.218881232 6 6 0.087889605 0.126128343 0.219413909 7 6 0.087856170 -0.253073974 -0.000490385 8 1 0.008136130 0.011586247 0.006440583 9 1 0.008139353 -0.011332950 -0.006848031 10 1 -0.012900725 0.003816370 -0.006597006 11 1 0.008147432 0.011595646 -0.006406891 12 1 -0.012907134 0.003801550 0.006612093 13 1 0.008133306 -0.011366117 0.006795334 14 1 -0.012922288 -0.007624776 0.000001796 15 1 0.008139910 -0.000215510 -0.013257283 16 1 0.008152166 -0.000258708 0.013252295 17 15 -0.031996165 0.000009465 -0.000042982 ------------------------------------------------------------------- Cartesian Forces: Max 0.253073974 RMS 0.073419702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.276609855 RMS 0.059635362 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08263 Eigenvalues --- 0.08399 0.08401 0.08663 0.08663 0.08663 Eigenvalues --- 0.08665 0.08667 0.08671 0.08672 0.08672 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16357 0.16358 0.31855 Eigenvalues --- 0.31856 0.31856 0.31903 0.31905 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31927 0.64821 0.72200 0.72208 0.72213 RFO step: Lambda=-2.94645186D-01 EMin= 4.60355380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.07005692 RMS(Int)= 0.00009071 Iteration 2 RMS(Cart)= 0.00010509 RMS(Int)= 0.00002412 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.01349 0.00000 -0.01203 -0.01203 2.09905 R2 2.11110 -0.01349 0.00000 -0.01204 -0.01204 2.09907 R3 2.11109 -0.01349 0.00000 -0.01203 -0.01203 2.09906 R4 2.91018 0.24171 0.00000 0.14021 0.14021 3.05039 R5 2.10978 -0.01338 0.00000 -0.01192 -0.01192 2.09786 R6 2.10977 -0.01337 0.00000 -0.01191 -0.01191 2.09787 R7 2.11015 -0.01259 0.00000 -0.01122 -0.01122 2.09893 R8 2.86117 0.27655 0.00000 0.14877 0.14877 3.00995 R9 2.10980 -0.01338 0.00000 -0.01192 -0.01192 2.09787 R10 2.11018 -0.01260 0.00000 -0.01123 -0.01123 2.09895 R11 2.10979 -0.01337 0.00000 -0.01191 -0.01191 2.09788 R12 2.86109 0.27661 0.00000 0.14879 0.14879 3.00988 R13 2.11021 -0.01262 0.00000 -0.01124 -0.01124 2.09897 R14 2.10978 -0.01338 0.00000 -0.01192 -0.01192 2.09786 R15 2.10980 -0.01338 0.00000 -0.01192 -0.01192 2.09787 R16 2.86112 0.27661 0.00000 0.14879 0.14879 3.00992 A1 1.88829 -0.00745 0.00000 -0.00896 -0.00900 1.87929 A2 1.88831 -0.00745 0.00000 -0.00896 -0.00900 1.87931 A3 1.93230 0.00715 0.00000 0.00860 0.00856 1.94087 A4 1.88832 -0.00744 0.00000 -0.00895 -0.00899 1.87934 A5 1.93251 0.00712 0.00000 0.00856 0.00853 1.94104 A6 1.93257 0.00711 0.00000 0.00856 0.00852 1.94109 A7 1.89552 -0.00834 0.00000 -0.01004 -0.01009 1.88543 A8 1.89274 -0.00847 0.00000 -0.01019 -0.01024 1.88250 A9 1.92626 0.00803 0.00000 0.00966 0.00962 1.93587 A10 1.89274 -0.00847 0.00000 -0.01019 -0.01023 1.88251 A11 1.92627 0.00803 0.00000 0.00966 0.00962 1.93589 A12 1.92939 0.00837 0.00000 0.01008 0.01003 1.93942 A13 1.89275 -0.00847 0.00000 -0.01019 -0.01024 1.88252 A14 1.89538 -0.00833 0.00000 -0.01003 -0.01007 1.88531 A15 1.92634 0.00802 0.00000 0.00965 0.00960 1.93595 A16 1.89272 -0.00847 0.00000 -0.01019 -0.01023 1.88249 A17 1.92932 0.00838 0.00000 0.01009 0.01004 1.93936 A18 1.92639 0.00802 0.00000 0.00965 0.00960 1.93599 A19 1.89283 -0.00848 0.00000 -0.01020 -0.01025 1.88258 A20 1.89272 -0.00848 0.00000 -0.01019 -0.01024 1.88248 A21 1.92932 0.00838 0.00000 0.01008 0.01003 1.93936 A22 1.89551 -0.00835 0.00000 -0.01005 -0.01009 1.88542 A23 1.92628 0.00804 0.00000 0.00967 0.00962 1.93590 A24 1.92626 0.00804 0.00000 0.00967 0.00962 1.93588 A25 1.89034 0.00110 0.00000 0.00160 0.00160 1.89194 A26 1.89045 0.00109 0.00000 0.00158 0.00158 1.89203 A27 1.89029 0.00110 0.00000 0.00159 0.00159 1.89188 A28 1.93065 -0.00107 0.00000 -0.00155 -0.00155 1.92910 A29 1.93038 -0.00104 0.00000 -0.00151 -0.00151 1.92887 A30 1.93036 -0.00103 0.00000 -0.00150 -0.00151 1.92885 D1 -1.04740 0.00001 0.00000 0.00002 0.00002 -1.04738 D2 1.04726 -0.00001 0.00000 -0.00002 -0.00002 1.04724 D3 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D4 1.04690 0.00002 0.00000 0.00002 0.00002 1.04692 D5 3.14156 -0.00001 0.00000 -0.00001 -0.00001 3.14154 D6 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D7 3.14142 0.00001 0.00000 0.00001 0.00001 3.14143 D8 -1.04711 -0.00002 0.00000 -0.00002 -0.00002 -1.04713 D9 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D10 -1.04789 0.00002 0.00000 0.00003 0.00003 -1.04786 D11 -3.11721 -0.00136 0.00000 -0.00197 -0.00197 -3.11918 D12 1.02109 0.00142 0.00000 0.00206 0.00206 1.02315 D13 1.04748 -0.00003 0.00000 -0.00005 -0.00005 1.04743 D14 -1.02184 -0.00141 0.00000 -0.00204 -0.00204 -1.02389 D15 3.11646 0.00137 0.00000 0.00198 0.00198 3.11844 D16 3.14140 -0.00001 0.00000 -0.00001 -0.00001 3.14139 D17 1.07207 -0.00138 0.00000 -0.00200 -0.00200 1.07007 D18 -1.07281 0.00139 0.00000 0.00202 0.00202 -1.07079 D19 1.04738 -0.00002 0.00000 -0.00003 -0.00003 1.04736 D20 3.11664 0.00136 0.00000 0.00198 0.00197 3.11862 D21 -1.02164 -0.00142 0.00000 -0.00205 -0.00205 -1.02370 D22 3.14132 0.00000 0.00000 0.00001 0.00001 3.14132 D23 -1.07261 0.00139 0.00000 0.00201 0.00201 -1.07060 D24 1.07229 -0.00139 0.00000 -0.00202 -0.00202 1.07027 D25 -1.04794 0.00003 0.00000 0.00004 0.00004 -1.04790 D26 1.02132 0.00141 0.00000 0.00205 0.00205 1.02336 D27 -3.11697 -0.00137 0.00000 -0.00198 -0.00198 -3.11895 D28 3.14105 0.00001 0.00000 0.00001 0.00001 3.14106 D29 1.07204 -0.00140 0.00000 -0.00202 -0.00202 1.07002 D30 -1.07301 0.00140 0.00000 0.00203 0.00203 -1.07098 D31 -1.04815 0.00003 0.00000 0.00004 0.00004 -1.04811 D32 -3.11716 -0.00137 0.00000 -0.00199 -0.00199 -3.11915 D33 1.02097 0.00142 0.00000 0.00206 0.00206 1.02303 D34 1.04721 -0.00002 0.00000 -0.00003 -0.00003 1.04718 D35 -1.02180 -0.00142 0.00000 -0.00206 -0.00206 -1.02386 D36 3.11633 0.00137 0.00000 0.00199 0.00199 3.11832 Item Value Threshold Converged? Maximum Force 0.276610 0.000015 NO RMS Force 0.059635 0.000010 NO Maximum Displacement 0.157046 0.000060 NO RMS Displacement 0.069986 0.000040 NO Predicted change in Energy=-1.303492D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046902 1.575348 0.000007 2 1 0 1.645164 2.610923 0.002019 3 1 0 1.644967 1.059418 -0.897819 4 1 0 1.644923 1.055893 0.895773 5 6 0 4.163862 2.333312 -1.307556 6 6 0 4.164003 2.328379 1.310301 7 6 0 4.163767 0.063961 -0.002851 8 1 0 3.797542 1.826669 -2.224910 9 1 0 3.797201 3.381027 -1.324020 10 1 0 5.273316 2.359926 -1.353063 11 1 0 3.797349 1.818678 2.225833 12 1 0 5.273478 2.354314 1.355999 13 1 0 3.797839 3.376208 1.330577 14 1 0 5.273241 0.011245 -0.003507 15 1 0 3.797651 -0.477217 0.894644 16 1 0 3.796844 -0.474084 -0.901908 17 15 0 3.661097 1.575338 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110771 0.000000 3 H 1.110777 1.793565 0.000000 4 H 1.110773 1.793576 1.793596 0.000000 5 C 2.601105 2.852348 2.852283 3.582109 0.000000 6 C 2.601162 2.852364 3.582122 2.852510 2.617862 7 C 2.601042 3.581954 2.852412 2.852372 2.617672 8 H 2.842210 3.194839 2.642616 3.868659 1.110142 9 H 2.842018 2.642480 3.194311 3.868595 1.110143 10 H 3.585542 3.881074 3.881170 4.463519 1.110706 11 H 2.842108 3.194511 3.868647 2.642695 3.589431 12 H 3.585567 3.881207 4.463467 3.881251 2.885518 13 H 2.842410 2.642865 3.868866 3.194990 2.860306 14 H 3.585484 4.463328 3.881087 3.881325 2.885006 15 H 2.842275 3.868667 3.195031 2.642852 3.589271 16 H 2.841816 3.868343 2.642389 3.194253 2.860196 17 P 1.614195 2.266368 2.266501 2.266537 1.592795 6 7 8 9 10 6 C 0.000000 7 C 2.617625 0.000000 8 H 3.589391 2.859861 0.000000 9 H 2.860465 3.589259 1.796561 0.000000 10 H 2.885322 2.885417 1.795102 1.795106 0.000000 11 H 1.110148 2.860127 4.450750 3.878452 3.908955 12 H 1.110718 2.885073 3.908926 3.227387 2.709068 13 H 1.110150 3.589277 3.878473 2.654601 3.226730 14 H 2.885414 1.110726 3.226156 3.908692 2.708801 15 H 2.859782 1.110140 3.878080 4.450675 3.908856 16 H 3.589216 1.110148 2.654015 3.878151 3.227247 17 P 1.592759 1.592779 2.243212 2.243225 2.246243 11 12 13 14 15 11 H 0.000000 12 H 1.795125 0.000000 13 H 1.796492 1.795111 0.000000 14 H 3.227233 2.708916 3.908908 0.000000 15 H 2.653903 3.226217 3.878004 1.795170 0.000000 16 H 3.878082 3.908762 4.450700 1.795109 1.796555 17 P 2.243239 2.246178 2.243272 2.246199 2.243216 16 17 16 H 0.000000 17 P 2.243210 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): 4.1362319 4.1358058 4.1026466 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.8138077998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.30D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001424 0.000005 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.718458254 A.U. after 11 cycles NFock= 11 Conv=0.93D-09 -V/T= 2.0027 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 -0.143581483 0.000030877 0.000001357 2 1 0.000330302 -0.010346414 -0.000018645 3 1 0.000348916 0.005155271 0.008974216 4 1 0.000349690 0.005189737 -0.008951157 5 6 0.054220768 0.076103486 -0.131243578 6 6 0.054248353 0.075638211 0.131564902 7 6 0.054226977 -0.151742096 -0.000297420 8 1 0.004995726 0.007172776 0.005618014 9 1 0.005004637 -0.008436678 -0.003429159 10 1 -0.009480120 0.001971533 -0.003405875 11 1 0.005004448 0.007181897 -0.005598463 12 1 -0.009485382 0.001965542 0.003414341 13 1 0.005000578 -0.008454879 0.003388873 14 1 -0.009494916 -0.003939299 0.000005358 15 1 0.005004724 0.001278124 -0.009019082 16 1 0.005011879 0.001249111 0.009021482 17 15 -0.021705098 -0.000017199 -0.000025165 ------------------------------------------------------------------- Cartesian Forces: Max 0.151742096 RMS 0.044340264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162605851 RMS 0.035122178 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.26D-01 DEPred=-1.30D-01 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0036D-01 Trust test= 9.68D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09890226 RMS(Int)= 0.02068542 Iteration 2 RMS(Cart)= 0.04104642 RMS(Int)= 0.00013741 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00013734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09905 -0.00977 -0.02406 0.00000 -0.02406 2.07499 R2 2.09907 -0.00977 -0.02407 0.00000 -0.02407 2.07499 R3 2.09906 -0.00977 -0.02406 0.00000 -0.02406 2.07499 R4 3.05039 0.14255 0.28042 0.00000 0.28042 3.33080 R5 2.09786 -0.00956 -0.02384 0.00000 -0.02384 2.07403 R6 2.09787 -0.00956 -0.02381 0.00000 -0.02381 2.07405 R7 2.09893 -0.00928 -0.02245 0.00000 -0.02245 2.07649 R8 3.00995 0.16257 0.29754 0.00000 0.29754 3.30749 R9 2.09787 -0.00957 -0.02384 0.00000 -0.02384 2.07403 R10 2.09895 -0.00929 -0.02246 0.00000 -0.02246 2.07649 R11 2.09788 -0.00957 -0.02382 0.00000 -0.02382 2.07406 R12 3.00988 0.16261 0.29757 0.00000 0.29757 3.30745 R13 2.09897 -0.00930 -0.02249 0.00000 -0.02249 2.07648 R14 2.09786 -0.00957 -0.02384 0.00000 -0.02384 2.07402 R15 2.09787 -0.00957 -0.02385 0.00000 -0.02385 2.07403 R16 3.00992 0.16261 0.29759 0.00000 0.29759 3.30750 A1 1.87929 -0.00359 -0.01799 0.00000 -0.01819 1.86110 A2 1.87931 -0.00359 -0.01799 0.00000 -0.01819 1.86112 A3 1.94087 0.00340 0.01713 0.00000 0.01691 1.95778 A4 1.87934 -0.00358 -0.01798 0.00000 -0.01817 1.86116 A5 1.94104 0.00337 0.01705 0.00000 0.01684 1.95788 A6 1.94109 0.00337 0.01704 0.00000 0.01683 1.95792 A7 1.88543 -0.00426 -0.02018 0.00000 -0.02042 1.86501 A8 1.88250 -0.00442 -0.02047 0.00000 -0.02073 1.86177 A9 1.93587 0.00394 0.01923 0.00000 0.01895 1.95483 A10 1.88251 -0.00442 -0.02047 0.00000 -0.02073 1.86178 A11 1.93589 0.00394 0.01923 0.00000 0.01895 1.95484 A12 1.93942 0.00454 0.02006 0.00000 0.01977 1.95919 A13 1.88252 -0.00442 -0.02047 0.00000 -0.02073 1.86178 A14 1.88531 -0.00425 -0.02014 0.00000 -0.02039 1.86492 A15 1.93595 0.00393 0.01920 0.00000 0.01893 1.95487 A16 1.88249 -0.00442 -0.02046 0.00000 -0.02073 1.86177 A17 1.93936 0.00455 0.02008 0.00000 0.01979 1.95915 A18 1.93599 0.00393 0.01920 0.00000 0.01892 1.95491 A19 1.88258 -0.00443 -0.02049 0.00000 -0.02075 1.86183 A20 1.88248 -0.00442 -0.02048 0.00000 -0.02074 1.86174 A21 1.93936 0.00455 0.02007 0.00000 0.01978 1.95914 A22 1.88542 -0.00426 -0.02018 0.00000 -0.02043 1.86499 A23 1.93590 0.00395 0.01924 0.00000 0.01896 1.95486 A24 1.93588 0.00395 0.01924 0.00000 0.01896 1.95485 A25 1.89194 0.00088 0.00320 0.00000 0.00321 1.89514 A26 1.89203 0.00087 0.00317 0.00000 0.00318 1.89521 A27 1.89188 0.00088 0.00319 0.00000 0.00320 1.89508 A28 1.92910 -0.00085 -0.00311 0.00000 -0.00313 1.92596 A29 1.92887 -0.00084 -0.00303 0.00000 -0.00305 1.92582 A30 1.92885 -0.00083 -0.00301 0.00000 -0.00304 1.92581 D1 -1.04738 0.00001 0.00003 0.00000 0.00003 -1.04735 D2 1.04724 -0.00001 -0.00004 0.00000 -0.00004 1.04720 D3 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D4 1.04692 0.00001 0.00004 0.00000 0.00004 1.04696 D5 3.14154 -0.00001 -0.00003 0.00000 -0.00003 3.14152 D6 -1.04735 0.00000 0.00001 0.00000 0.00001 -1.04734 D7 3.14143 0.00001 0.00003 0.00000 0.00003 3.14146 D8 -1.04713 -0.00001 -0.00004 0.00000 -0.00004 -1.04717 D9 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04716 D10 -1.04786 0.00007 0.00006 0.00000 0.00006 -1.04780 D11 -3.11918 -0.00103 -0.00393 0.00000 -0.00393 -3.12310 D12 1.02315 0.00119 0.00411 0.00000 0.00411 1.02726 D13 1.04743 -0.00008 -0.00009 0.00000 -0.00010 1.04734 D14 -1.02389 -0.00118 -0.00408 0.00000 -0.00408 -1.02796 D15 3.11844 0.00104 0.00396 0.00000 0.00396 3.12240 D16 3.14139 -0.00001 -0.00002 0.00000 -0.00002 3.14137 D17 1.07007 -0.00110 -0.00400 0.00000 -0.00400 1.06607 D18 -1.07079 0.00111 0.00404 0.00000 0.00404 -1.06675 D19 1.04736 -0.00007 -0.00006 0.00000 -0.00006 1.04730 D20 3.11862 0.00104 0.00395 0.00000 0.00394 3.12256 D21 -1.02370 -0.00118 -0.00410 0.00000 -0.00410 -1.02780 D22 3.14132 0.00001 0.00001 0.00000 0.00001 3.14133 D23 -1.07060 0.00111 0.00402 0.00000 0.00401 -1.06659 D24 1.07027 -0.00111 -0.00404 0.00000 -0.00403 1.06624 D25 -1.04790 0.00008 0.00008 0.00000 0.00009 -1.04781 D26 1.02336 0.00118 0.00409 0.00000 0.00409 1.02745 D27 -3.11895 -0.00104 -0.00396 0.00000 -0.00396 -3.12290 D28 3.14106 0.00001 0.00002 0.00000 0.00002 3.14108 D29 1.07002 -0.00111 -0.00404 0.00000 -0.00404 1.06598 D30 -1.07098 0.00112 0.00406 0.00000 0.00405 -1.06693 D31 -1.04811 0.00007 0.00008 0.00000 0.00009 -1.04802 D32 -3.11915 -0.00105 -0.00398 0.00000 -0.00397 -3.12312 D33 1.02303 0.00118 0.00412 0.00000 0.00412 1.02715 D34 1.04718 -0.00007 -0.00006 0.00000 -0.00006 1.04712 D35 -1.02386 -0.00119 -0.00412 0.00000 -0.00412 -1.02798 D36 3.11832 0.00104 0.00398 0.00000 0.00397 3.12229 Item Value Threshold Converged? Maximum Force 0.162606 0.000015 NO RMS Force 0.035122 0.000010 NO Maximum Displacement 0.313580 0.000060 NO RMS Displacement 0.139522 0.000040 NO Predicted change in Energy=-5.733666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893599 1.575359 0.000021 2 1 0 1.479225 2.592205 0.002006 3 1 0 1.479076 1.068751 -0.881574 4 1 0 1.479061 1.065285 0.879608 5 6 0 4.213966 2.407380 -1.435253 6 6 0 4.214109 2.401979 1.438276 7 6 0 4.213835 -0.083714 -0.003142 8 1 0 3.863227 1.921446 -2.354720 9 1 0 3.862888 3.446652 -1.470673 10 1 0 5.310542 2.442825 -1.496001 11 1 0 3.863037 1.912951 2.355976 12 1 0 5.310699 2.436719 1.499269 13 1 0 3.863497 3.441277 1.477440 14 1 0 5.310407 -0.154079 -0.003811 15 1 0 3.863291 -0.637050 0.877481 16 1 0 3.862502 -0.633970 -0.885383 17 15 0 3.656184 1.575325 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098037 0.000000 3 H 1.098040 1.761144 0.000000 4 H 1.098040 1.761157 1.761186 0.000000 5 C 2.852432 3.094945 3.094852 3.826161 0.000000 6 C 2.852480 3.094939 3.826174 3.095053 2.873535 7 C 2.852372 3.826051 3.094952 3.094904 2.873411 8 H 3.089339 3.418705 2.929407 4.108301 1.097528 9 H 3.089138 2.929285 3.418188 4.108206 1.097541 10 H 3.829631 4.116470 4.116519 4.713956 1.098829 11 H 3.089203 3.418350 4.108244 2.929426 3.839405 12 H 3.829654 4.116572 4.713924 4.116583 3.132907 13 H 3.089484 2.929604 4.108441 3.418812 3.110555 14 H 3.829562 4.713817 4.116416 4.116611 3.132456 15 H 3.089397 4.108323 3.418847 2.929590 3.839305 16 H 3.088957 4.108002 2.929163 3.418106 3.110577 17 P 1.762585 2.402749 2.402827 2.402858 1.750249 6 7 8 9 10 6 C 0.000000 7 C 2.873387 0.000000 8 H 3.839382 3.110227 0.000000 9 H 3.110736 3.839308 1.762893 0.000000 10 H 3.132701 3.132856 1.761804 1.761820 0.000000 11 H 1.097530 3.110492 4.710703 4.122557 4.148947 12 H 1.098834 3.132559 4.148965 3.454949 2.995276 13 H 1.097544 3.839325 4.122540 2.948117 3.454301 14 H 3.132877 1.098827 3.453825 4.148765 2.995085 15 H 3.110187 1.097524 4.122260 4.710673 4.148925 16 H 3.839272 1.097528 2.947728 4.122382 3.454900 17 P 1.750227 1.750255 2.389005 2.389027 2.393210 11 12 13 14 15 11 H 0.000000 12 H 1.761818 0.000000 13 H 1.762841 1.761819 0.000000 14 H 3.454864 2.995243 4.149004 0.000000 15 H 2.947617 3.453934 4.122220 1.761841 0.000000 16 H 4.122282 4.148851 4.710686 1.761787 1.762867 17 P 2.389023 2.393166 2.389059 2.393179 2.389033 16 17 16 H 0.000000 17 P 2.389025 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): 3.5078773 3.5076655 3.4733605 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8999568148 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.63D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003114 0.000006 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.819270504 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -V/T= 2.0054 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 -0.034669904 0.000023092 0.000000622 2 1 0.004015542 -0.000674793 -0.000000080 3 1 0.004020584 0.000334998 0.000589704 4 1 0.004021382 0.000338384 -0.000587854 5 6 0.015208298 0.018070695 -0.031141676 6 6 0.015215213 0.017963618 0.031222773 7 6 0.015207243 -0.036001424 -0.000075278 8 1 -0.001025075 -0.001352724 0.003331502 9 1 -0.001020390 -0.002227626 0.002829719 10 1 -0.002252162 -0.001548105 0.002673267 11 1 -0.001022104 -0.001346644 -0.003339404 12 1 -0.002255066 -0.001536331 -0.002677257 13 1 -0.001021269 -0.002217411 -0.002844792 14 1 -0.002248630 0.003085720 0.000012421 15 1 -0.001020394 0.003563244 -0.000490954 16 1 -0.001022781 0.003562899 0.000505452 17 15 -0.010130488 -0.000037592 -0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.036001424 RMS 0.010906351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931288 RMS 0.006207310 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08206 Eigenvalues --- 0.08207 0.08340 0.08446 0.08446 0.08446 Eigenvalues --- 0.08459 0.08459 0.08459 0.08622 0.08623 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16297 0.16362 0.16362 0.31855 Eigenvalues --- 0.31856 0.31868 0.31904 0.31906 0.31909 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32066 0.44512 0.66448 0.72203 0.72211 RFO step: Lambda=-3.07422054D-03 EMin= 4.60355380D-02 Quartic linear search produced a step of 0.32965. Iteration 1 RMS(Cart)= 0.03415827 RMS(Int)= 0.00031972 Iteration 2 RMS(Cart)= 0.00028465 RMS(Int)= 0.00012748 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07499 -0.00214 -0.00793 -0.00392 -0.01185 2.06314 R2 2.07499 -0.00215 -0.00793 -0.00393 -0.01187 2.06313 R3 2.07499 -0.00215 -0.00793 -0.00394 -0.01187 2.06313 R4 3.33080 0.02261 0.09244 0.00618 0.09862 3.42942 R5 2.07403 -0.00186 -0.00786 -0.00293 -0.01079 2.06324 R6 2.07405 -0.00187 -0.00785 -0.00297 -0.01082 2.06323 R7 2.07649 -0.00245 -0.00740 -0.00533 -0.01273 2.06376 R8 3.30749 0.02792 0.09808 0.00858 0.10666 3.41415 R9 2.07403 -0.00187 -0.00786 -0.00293 -0.01079 2.06324 R10 2.07649 -0.00245 -0.00740 -0.00533 -0.01274 2.06376 R11 2.07406 -0.00187 -0.00785 -0.00297 -0.01082 2.06324 R12 3.30745 0.02793 0.09809 0.00858 0.10667 3.41412 R13 2.07648 -0.00244 -0.00741 -0.00530 -0.01272 2.06377 R14 2.07402 -0.00186 -0.00786 -0.00293 -0.01079 2.06323 R15 2.07403 -0.00187 -0.00786 -0.00293 -0.01080 2.06323 R16 3.30750 0.02792 0.09810 0.00857 0.10666 3.41417 A1 1.86110 0.00358 -0.00600 0.02931 0.02307 1.88418 A2 1.86112 0.00358 -0.00600 0.02930 0.02306 1.88418 A3 1.95778 -0.00327 0.00558 -0.02674 -0.02142 1.93635 A4 1.86116 0.00358 -0.00599 0.02928 0.02305 1.88421 A5 1.95788 -0.00327 0.00555 -0.02678 -0.02149 1.93639 A6 1.95792 -0.00328 0.00555 -0.02680 -0.02151 1.93641 A7 1.86501 0.00330 -0.00673 0.02684 0.01984 1.88485 A8 1.86177 0.00322 -0.00684 0.02735 0.02033 1.88210 A9 1.95483 -0.00316 0.00625 -0.02631 -0.02030 1.93452 A10 1.86178 0.00322 -0.00683 0.02734 0.02032 1.88210 A11 1.95484 -0.00316 0.00625 -0.02632 -0.02031 1.93453 A12 1.95919 -0.00260 0.00652 -0.02206 -0.01574 1.94345 A13 1.86178 0.00322 -0.00683 0.02734 0.02032 1.88210 A14 1.86492 0.00331 -0.00672 0.02690 0.01991 1.88484 A15 1.95487 -0.00317 0.00624 -0.02635 -0.02035 1.93453 A16 1.86177 0.00322 -0.00683 0.02735 0.02033 1.88209 A17 1.95915 -0.00259 0.00652 -0.02203 -0.01570 1.94345 A18 1.95491 -0.00317 0.00624 -0.02637 -0.02037 1.93454 A19 1.86183 0.00321 -0.00684 0.02731 0.02028 1.88211 A20 1.86174 0.00322 -0.00684 0.02736 0.02034 1.88208 A21 1.95914 -0.00259 0.00652 -0.02204 -0.01571 1.94343 A22 1.86499 0.00330 -0.00673 0.02687 0.01987 1.88486 A23 1.95486 -0.00316 0.00625 -0.02633 -0.02032 1.93454 A24 1.95485 -0.00316 0.00625 -0.02634 -0.02032 1.93452 A25 1.89514 0.00055 0.00106 0.00737 0.00847 1.90362 A26 1.89521 0.00054 0.00105 0.00734 0.00844 1.90364 A27 1.89508 0.00056 0.00105 0.00749 0.00859 1.90367 A28 1.92596 -0.00053 -0.00103 -0.00722 -0.00838 1.91759 A29 1.92582 -0.00053 -0.00101 -0.00712 -0.00826 1.91756 A30 1.92581 -0.00053 -0.00100 -0.00712 -0.00825 1.91756 D1 -1.04735 0.00000 0.00001 0.00005 0.00006 -1.04729 D2 1.04720 -0.00001 -0.00001 -0.00007 -0.00008 1.04711 D3 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 D4 1.04696 0.00001 0.00001 0.00009 0.00011 1.04707 D5 3.14152 0.00000 -0.00001 -0.00003 -0.00004 3.14148 D6 -1.04734 0.00000 0.00000 0.00002 0.00003 -1.04731 D7 3.14146 0.00000 0.00001 0.00004 0.00005 3.14151 D8 -1.04717 -0.00001 -0.00001 -0.00008 -0.00010 -1.04727 D9 1.04716 0.00000 0.00000 -0.00003 -0.00003 1.04713 D10 -1.04780 0.00009 0.00002 0.00110 0.00110 -1.04670 D11 -3.12310 -0.00059 -0.00129 -0.00809 -0.00938 -3.13248 D12 1.02726 0.00079 0.00136 0.01052 0.01183 1.03909 D13 1.04734 -0.00010 -0.00003 -0.00126 -0.00127 1.04607 D14 -1.02796 -0.00078 -0.00134 -0.01045 -0.01175 -1.03971 D15 3.12240 0.00060 0.00130 0.00816 0.00946 3.13186 D16 3.14137 -0.00001 -0.00001 -0.00009 -0.00010 3.14128 D17 1.06607 -0.00069 -0.00132 -0.00928 -0.01057 1.05550 D18 -1.06675 0.00069 0.00133 0.00933 0.01064 -1.05611 D19 1.04730 -0.00009 -0.00002 -0.00108 -0.00108 1.04622 D20 3.12256 0.00060 0.00130 0.00812 0.00942 3.13198 D21 -1.02780 -0.00078 -0.00135 -0.01049 -0.01180 -1.03960 D22 3.14133 0.00001 0.00000 0.00009 0.00010 3.14143 D23 -1.06659 0.00069 0.00132 0.00930 0.01060 -1.05599 D24 1.06624 -0.00069 -0.00133 -0.00931 -0.01062 1.05562 D25 -1.04781 0.00010 0.00003 0.00125 0.00126 -1.04655 D26 1.02745 0.00078 0.00135 0.01046 0.01176 1.03922 D27 -3.12290 -0.00060 -0.00130 -0.00815 -0.00945 -3.13236 D28 3.14108 0.00000 0.00001 0.00005 0.00006 3.14114 D29 1.06598 -0.00069 -0.00133 -0.00930 -0.01061 1.05538 D30 -1.06693 0.00069 0.00134 0.00937 0.01068 -1.05625 D31 -1.04802 0.00009 0.00003 0.00119 0.00119 -1.04683 D32 -3.12312 -0.00060 -0.00131 -0.00816 -0.00947 -3.13259 D33 1.02715 0.00078 0.00136 0.01050 0.01181 1.03897 D34 1.04712 -0.00009 -0.00002 -0.00115 -0.00115 1.04597 D35 -1.02798 -0.00078 -0.00136 -0.01050 -0.01182 -1.03980 D36 3.12229 0.00060 0.00131 0.00816 0.00947 3.13176 Item Value Threshold Converged? Maximum Force 0.027931 0.000015 NO RMS Force 0.006207 0.000010 NO Maximum Displacement 0.121705 0.000060 NO RMS Displacement 0.034073 0.000040 NO Predicted change in Energy=-3.005000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829196 1.575417 0.000040 2 1 0 1.439016 2.595077 0.002050 3 1 0 1.438810 1.067412 -0.883968 4 1 0 1.438843 1.063936 0.882055 5 6 0 4.234267 2.431730 -1.477215 6 6 0 4.234396 2.426176 1.480319 7 6 0 4.234170 -0.132325 -0.003247 8 1 0 3.878487 1.935350 -2.382254 9 1 0 3.878129 3.463653 -1.496298 10 1 0 5.325497 2.453721 -1.514707 11 1 0 3.878280 1.926704 2.383523 12 1 0 5.325627 2.447591 1.518046 13 1 0 3.878677 3.458170 1.503060 14 1 0 5.325401 -0.175833 -0.003823 15 1 0 3.878583 -0.667890 0.879241 16 1 0 3.877801 -0.664800 -0.887290 17 15 0 3.643966 1.575249 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091765 0.000000 3 H 1.091759 1.766009 0.000000 4 H 1.091759 1.766013 1.766026 0.000000 5 C 2.949563 3.166754 3.166683 3.905304 0.000000 6 C 2.949577 3.166694 3.905302 3.166817 2.957539 7 C 2.949626 3.905334 3.166871 3.166804 2.957526 8 H 3.162984 3.474357 2.991688 4.167365 1.091819 9 H 3.162687 2.991445 3.473787 4.167171 1.091817 10 H 3.910242 4.174357 4.174448 4.773054 1.092095 11 H 3.162775 3.473924 4.167241 2.991593 3.909869 12 H 3.910251 4.174415 4.773039 4.174455 3.187931 13 H 3.162942 2.991639 4.167322 3.474305 3.172075 14 H 3.910286 4.773045 4.174434 4.174582 3.187607 15 H 3.163133 4.167482 3.474575 2.991916 3.909864 16 H 3.162706 4.167181 2.991529 3.473848 3.172314 17 P 1.814770 2.429374 2.429399 2.429415 1.806691 6 7 8 9 10 6 C 0.000000 7 C 2.957515 0.000000 8 H 3.909865 3.171981 0.000000 9 H 3.172307 3.909862 1.766530 0.000000 10 H 3.187701 3.187968 1.764988 1.764985 0.000000 11 H 1.091819 3.172213 4.765785 4.173155 4.191465 12 H 1.092093 3.187723 4.191532 3.494839 3.032758 13 H 1.091817 3.909858 4.173086 2.999363 3.494155 14 H 3.188012 1.092098 3.493935 4.191412 3.032709 15 H 3.171930 1.091813 4.173033 4.765798 4.191539 16 H 3.909842 1.091815 2.999282 4.173130 3.494946 17 P 1.806675 1.806699 2.420688 2.420694 2.427663 11 12 13 14 15 11 H 0.000000 12 H 1.764989 0.000000 13 H 1.766523 1.764982 0.000000 14 H 3.494888 3.032892 4.191621 0.000000 15 H 2.999131 3.494027 4.172951 1.764994 0.000000 16 H 4.173022 4.191517 4.765779 1.764978 1.766534 17 P 2.420678 2.427648 2.420685 2.427658 2.420705 16 17 16 H 0.000000 17 P 2.420693 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): 3.3274662 3.3274354 3.3144390 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.2140585977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.30D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.006991 -0.000022 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826383725 A.U. after 11 cycles NFock= 11 Conv=0.28D-09 -V/T= 2.0059 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 -0.004254271 0.000009584 0.000000174 2 1 0.001653537 0.002054349 0.000004405 3 1 0.001647674 -0.001025853 -0.001781296 4 1 0.001648119 -0.001032488 0.001777565 5 6 0.002984076 0.003267659 -0.005636773 6 6 0.002984309 0.003250924 0.005653557 7 6 0.002976431 -0.006508193 -0.000015292 8 1 -0.001576163 -0.002007587 0.000083782 9 1 -0.001578124 0.000924831 0.001784781 10 1 0.001278967 -0.001238339 0.002138186 11 1 -0.001575856 -0.002007635 -0.000091212 12 1 0.001279996 -0.001230433 -0.002142573 13 1 -0.001578071 0.000931662 -0.001781859 14 1 0.001280384 0.002469591 0.000006190 15 1 -0.001576989 0.001077013 0.001699690 16 1 -0.001577887 0.001082788 -0.001694240 17 15 -0.004016132 -0.000017872 -0.000005084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508193 RMS 0.002307165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607664 RMS 0.001407212 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.11D-03 DEPred=-3.01D-03 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 8.4853D-01 7.2128D-01 Trust test= 2.37D+00 RLast= 2.40D-01 DXMaxT set to 7.21D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08360 Eigenvalues --- 0.08370 0.08370 0.08548 0.08548 0.08574 Eigenvalues --- 0.08574 0.08574 0.08609 0.08609 0.08610 Eigenvalues --- 0.14072 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16367 0.16367 0.29309 Eigenvalues --- 0.31855 0.31856 0.31870 0.31904 0.31906 Eigenvalues --- 0.31922 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.32534 0.66353 0.72203 0.72211 RFO step: Lambda=-8.68628486D-04 EMin= 4.60355380D-02 Quartic linear search produced a step of 0.16321. Iteration 1 RMS(Cart)= 0.00943089 RMS(Int)= 0.00017603 Iteration 2 RMS(Cart)= 0.00017676 RMS(Int)= 0.00008713 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 0.00133 -0.00193 0.00530 0.00337 2.06651 R2 2.06313 0.00133 -0.00194 0.00532 0.00338 2.06651 R3 2.06313 0.00133 -0.00194 0.00532 0.00338 2.06651 R4 3.42942 -0.00070 0.01610 -0.00401 0.01208 3.44150 R5 2.06324 0.00136 -0.00176 0.00528 0.00352 2.06676 R6 2.06323 0.00136 -0.00177 0.00529 0.00352 2.06676 R7 2.06376 0.00118 -0.00208 0.00493 0.00285 2.06661 R8 3.41415 0.00214 0.01741 -0.00005 0.01736 3.43151 R9 2.06324 0.00136 -0.00176 0.00528 0.00352 2.06676 R10 2.06376 0.00118 -0.00208 0.00493 0.00285 2.06661 R11 2.06324 0.00136 -0.00177 0.00529 0.00352 2.06676 R12 3.41412 0.00215 0.01741 -0.00004 0.01737 3.43149 R13 2.06377 0.00118 -0.00208 0.00493 0.00286 2.06662 R14 2.06323 0.00136 -0.00176 0.00529 0.00353 2.06675 R15 2.06323 0.00136 -0.00176 0.00529 0.00353 2.06676 R16 3.41417 0.00214 0.01741 -0.00006 0.01735 3.43152 A1 1.88418 0.00235 0.00377 0.01358 0.01718 1.90135 A2 1.88418 0.00235 0.00376 0.01358 0.01717 1.90136 A3 1.93635 -0.00223 -0.00350 -0.01292 -0.01659 1.91977 A4 1.88421 0.00234 0.00376 0.01355 0.01714 1.90135 A5 1.93639 -0.00222 -0.00351 -0.01287 -0.01655 1.91985 A6 1.93641 -0.00222 -0.00351 -0.01288 -0.01656 1.91986 A7 1.88485 0.00213 0.00324 0.01214 0.01523 1.90008 A8 1.88210 0.00246 0.00332 0.01457 0.01773 1.89983 A9 1.93452 -0.00203 -0.00331 -0.01151 -0.01498 1.91954 A10 1.88210 0.00246 0.00332 0.01457 0.01773 1.89982 A11 1.93453 -0.00204 -0.00331 -0.01154 -0.01501 1.91952 A12 1.94345 -0.00261 -0.00257 -0.01607 -0.01880 1.92465 A13 1.88210 0.00246 0.00332 0.01457 0.01773 1.89983 A14 1.88484 0.00213 0.00325 0.01214 0.01524 1.90008 A15 1.93453 -0.00203 -0.00332 -0.01151 -0.01499 1.91954 A16 1.88209 0.00246 0.00332 0.01457 0.01773 1.89982 A17 1.94345 -0.00261 -0.00256 -0.01607 -0.01880 1.92465 A18 1.93454 -0.00204 -0.00332 -0.01154 -0.01502 1.91952 A19 1.88211 0.00246 0.00331 0.01456 0.01771 1.89982 A20 1.88208 0.00246 0.00332 0.01457 0.01773 1.89982 A21 1.94343 -0.00261 -0.00256 -0.01607 -0.01880 1.92463 A22 1.88486 0.00213 0.00324 0.01215 0.01525 1.90011 A23 1.93454 -0.00204 -0.00332 -0.01153 -0.01501 1.91953 A24 1.93452 -0.00203 -0.00332 -0.01152 -0.01499 1.91953 A25 1.90362 0.00018 0.00138 0.00210 0.00349 1.90711 A26 1.90364 0.00018 0.00138 0.00208 0.00348 1.90712 A27 1.90367 0.00018 0.00140 0.00211 0.00353 1.90720 A28 1.91759 -0.00018 -0.00137 -0.00209 -0.00350 1.91409 A29 1.91756 -0.00018 -0.00135 -0.00205 -0.00344 1.91412 A30 1.91756 -0.00018 -0.00135 -0.00205 -0.00344 1.91412 D1 -1.04729 0.00000 0.00001 0.00002 0.00003 -1.04726 D2 1.04711 0.00000 -0.00001 -0.00002 -0.00004 1.04708 D3 3.14151 0.00000 0.00000 0.00000 -0.00001 3.14151 D4 1.04707 0.00000 0.00002 0.00003 0.00004 1.04712 D5 3.14148 0.00000 -0.00001 -0.00002 -0.00002 3.14145 D6 -1.04731 0.00000 0.00000 0.00000 0.00001 -1.04730 D7 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D8 -1.04727 0.00000 -0.00002 -0.00002 -0.00004 -1.04730 D9 1.04713 0.00000 0.00000 0.00000 -0.00001 1.04713 D10 -1.04670 0.00000 0.00018 -0.00006 0.00012 -1.04658 D11 -3.13248 -0.00022 -0.00153 -0.00263 -0.00415 -3.13663 D12 1.03909 0.00023 0.00193 0.00256 0.00449 1.04358 D13 1.04607 -0.00001 -0.00021 0.00002 -0.00019 1.04587 D14 -1.03971 -0.00023 -0.00192 -0.00255 -0.00446 -1.04418 D15 3.13186 0.00022 0.00154 0.00264 0.00417 3.13603 D16 3.14128 0.00000 -0.00002 -0.00003 -0.00005 3.14123 D17 1.05550 -0.00022 -0.00173 -0.00260 -0.00432 1.05118 D18 -1.05611 0.00022 0.00174 0.00259 0.00432 -1.05180 D19 1.04622 0.00000 -0.00018 0.00007 -0.00011 1.04611 D20 3.13198 0.00022 0.00154 0.00265 0.00417 3.13615 D21 -1.03960 -0.00023 -0.00193 -0.00254 -0.00447 -1.04406 D22 3.14143 0.00000 0.00002 0.00004 0.00006 3.14149 D23 -1.05599 0.00023 0.00173 0.00261 0.00434 -1.05166 D24 1.05562 -0.00022 -0.00173 -0.00257 -0.00430 1.05132 D25 -1.04655 0.00001 0.00021 -0.00001 0.00020 -1.04634 D26 1.03922 0.00023 0.00192 0.00257 0.00448 1.04370 D27 -3.13236 -0.00022 -0.00154 -0.00262 -0.00416 -3.13651 D28 3.14114 0.00000 0.00001 0.00003 0.00004 3.14117 D29 1.05538 -0.00022 -0.00173 -0.00259 -0.00431 1.05107 D30 -1.05625 0.00023 0.00174 0.00263 0.00436 -1.05189 D31 -1.04683 0.00000 0.00019 -0.00003 0.00017 -1.04666 D32 -3.13259 -0.00022 -0.00155 -0.00264 -0.00418 -3.13677 D33 1.03897 0.00023 0.00193 0.00257 0.00450 1.04346 D34 1.04597 0.00000 -0.00019 0.00006 -0.00013 1.04583 D35 -1.03980 -0.00023 -0.00193 -0.00256 -0.00448 -1.04428 D36 3.13176 0.00022 0.00155 0.00266 0.00419 3.13595 Item Value Threshold Converged? Maximum Force 0.002608 0.000015 NO RMS Force 0.001407 0.000010 NO Maximum Displacement 0.033429 0.000060 NO RMS Displacement 0.009491 0.000040 NO Predicted change in Energy=-5.116064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817024 1.575425 0.000045 2 1 0 1.443226 2.603100 0.002078 3 1 0 1.442934 1.063434 -0.890892 4 1 0 1.442989 1.059932 0.888983 5 6 0 4.237495 2.435040 -1.482905 6 6 0 4.237616 2.429468 1.486017 7 6 0 4.237397 -0.138952 -0.003267 8 1 0 3.875091 1.927471 -2.381335 9 1 0 3.874697 3.466776 -1.488924 10 1 0 5.330930 2.444855 -1.499345 11 1 0 3.874884 1.918817 2.382566 12 1 0 5.331052 2.438801 1.502651 13 1 0 3.875218 3.461317 1.495689 14 1 0 5.330838 -0.158143 -0.003772 15 1 0 3.875163 -0.663158 0.885625 16 1 0 3.874402 -0.660053 -0.893674 17 15 0 3.638189 1.575212 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093548 0.000000 3 H 1.093548 1.779879 0.000000 4 H 1.093548 1.779879 1.779878 0.000000 5 C 2.965933 3.168811 3.168810 3.914849 0.000000 6 C 2.965934 3.168728 3.914842 3.168915 2.968927 7 C 2.966025 3.914879 3.169012 3.168935 2.968967 8 H 3.167104 3.471470 2.980499 4.166860 1.093681 9 H 3.166741 2.980113 3.470903 4.166598 1.093681 10 H 3.918113 4.170559 4.170738 4.768460 1.093602 11 H 3.166877 3.471013 4.166724 2.980367 3.916611 12 H 3.918116 4.170600 4.768453 4.170720 3.179532 13 H 3.166971 2.980268 4.166728 3.471381 3.171201 14 H 3.918183 4.768441 4.170735 4.170862 3.179281 15 H 3.167245 4.166944 3.471725 2.980691 3.916638 16 H 3.166844 4.166673 2.980345 3.471020 3.171535 17 P 1.821165 2.423721 2.423781 2.423788 1.815878 6 7 8 9 10 6 C 0.000000 7 C 2.968964 0.000000 8 H 3.916610 3.171211 0.000000 9 H 3.171434 3.916632 1.779285 0.000000 10 H 3.179302 3.179642 1.779061 1.779058 0.000000 11 H 1.093681 3.171439 4.763909 4.169486 4.179237 12 H 1.093603 3.179415 4.179309 3.482416 3.002002 13 H 1.093681 3.916629 4.169412 2.984618 3.481741 14 H 3.179675 1.093609 3.481636 4.179241 3.002055 15 H 3.171147 1.093679 4.169459 4.763910 4.179364 16 H 3.916630 1.093680 2.984697 4.169537 3.482638 17 P 1.815868 1.815880 2.418855 2.418838 2.422730 11 12 13 14 15 11 H 0.000000 12 H 1.779061 0.000000 13 H 1.779286 1.779056 0.000000 14 H 3.482552 3.002236 4.179438 0.000000 15 H 2.984531 3.481735 4.169349 1.779061 0.000000 16 H 4.169450 4.179366 4.763901 1.779058 1.779302 17 P 2.418846 2.422725 2.418828 2.422724 2.418849 16 17 16 H 0.000000 17 P 2.418847 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): 3.3064779 3.3064271 3.3011300 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5207423707 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003462 -0.000015 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826986635 A.U. after 11 cycles NFock= 11 Conv=0.99D-10 -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 0.000974663 0.000001536 0.000000088 2 1 0.000308754 -0.000075166 -0.000000085 3 1 0.000307833 0.000039152 0.000067916 4 1 0.000308020 0.000039505 -0.000067495 5 6 0.000443260 0.000477312 -0.000825434 6 6 0.000444681 0.000476557 0.000829757 7 6 0.000436173 -0.000946622 -0.000002419 8 1 -0.000076997 -0.000081839 0.000320537 9 1 -0.000077187 -0.000238312 0.000230771 10 1 -0.000166188 -0.000233731 0.000404578 11 1 -0.000076278 -0.000080705 -0.000320731 12 1 -0.000166187 -0.000231564 -0.000405920 13 1 -0.000078005 -0.000237684 -0.000231019 14 1 -0.000166886 0.000465041 0.000002167 15 1 -0.000078219 0.000318975 -0.000089325 16 1 -0.000076766 0.000318984 0.000090277 17 15 -0.002260673 -0.000011440 -0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260673 RMS 0.000466510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899271 RMS 0.000294874 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.03D-04 DEPred=-5.12D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 1.2130D+00 2.7318D-01 Trust test= 1.18D+00 RLast= 9.11D-02 DXMaxT set to 7.21D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.07940 Eigenvalues --- 0.08497 0.08497 0.08517 0.08518 0.08701 Eigenvalues --- 0.08701 0.08701 0.08724 0.08724 0.08726 Eigenvalues --- 0.12185 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16368 0.16369 0.29901 Eigenvalues --- 0.31855 0.31856 0.31871 0.31904 0.31906 Eigenvalues --- 0.31922 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.33587 0.66046 0.72203 0.72211 RFO step: Lambda=-1.94514789D-05 EMin= 4.60355380D-02 Quartic linear search produced a step of 0.10771. Iteration 1 RMS(Cart)= 0.00262993 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06651 -0.00018 0.00036 -0.00100 -0.00064 2.06587 R2 2.06651 -0.00018 0.00036 -0.00101 -0.00064 2.06586 R3 2.06651 -0.00018 0.00036 -0.00101 -0.00064 2.06586 R4 3.44150 -0.00190 0.00130 -0.00404 -0.00274 3.43876 R5 2.06676 -0.00020 0.00038 -0.00109 -0.00071 2.06605 R6 2.06676 -0.00020 0.00038 -0.00109 -0.00071 2.06605 R7 2.06661 -0.00017 0.00031 -0.00094 -0.00063 2.06598 R8 3.43151 -0.00010 0.00187 -0.00151 0.00036 3.43188 R9 2.06676 -0.00020 0.00038 -0.00109 -0.00071 2.06605 R10 2.06661 -0.00017 0.00031 -0.00094 -0.00063 2.06598 R11 2.06676 -0.00020 0.00038 -0.00109 -0.00071 2.06605 R12 3.43149 -0.00010 0.00187 -0.00150 0.00037 3.43186 R13 2.06662 -0.00017 0.00031 -0.00094 -0.00063 2.06599 R14 2.06675 -0.00020 0.00038 -0.00109 -0.00071 2.06605 R15 2.06676 -0.00020 0.00038 -0.00109 -0.00071 2.06605 R16 3.43152 -0.00011 0.00187 -0.00152 0.00035 3.43187 A1 1.90135 0.00027 0.00185 0.00025 0.00208 1.90344 A2 1.90136 0.00027 0.00185 0.00025 0.00208 1.90344 A3 1.91977 -0.00027 -0.00179 -0.00025 -0.00205 1.91772 A4 1.90135 0.00027 0.00185 0.00024 0.00207 1.90343 A5 1.91985 -0.00027 -0.00178 -0.00024 -0.00204 1.91781 A6 1.91986 -0.00027 -0.00178 -0.00024 -0.00204 1.91781 A7 1.90008 0.00027 0.00164 0.00053 0.00216 1.90224 A8 1.89983 0.00039 0.00191 0.00090 0.00279 1.90262 A9 1.91954 -0.00023 -0.00161 -0.00009 -0.00172 1.91783 A10 1.89982 0.00039 0.00191 0.00090 0.00279 1.90261 A11 1.91952 -0.00023 -0.00162 -0.00010 -0.00174 1.91779 A12 1.92465 -0.00056 -0.00203 -0.00209 -0.00414 1.92051 A13 1.89983 0.00039 0.00191 0.00090 0.00279 1.90262 A14 1.90008 0.00027 0.00164 0.00053 0.00216 1.90224 A15 1.91954 -0.00023 -0.00161 -0.00008 -0.00172 1.91783 A16 1.89982 0.00039 0.00191 0.00090 0.00279 1.90261 A17 1.92465 -0.00056 -0.00202 -0.00210 -0.00414 1.92051 A18 1.91952 -0.00023 -0.00162 -0.00010 -0.00173 1.91778 A19 1.89982 0.00039 0.00191 0.00089 0.00278 1.90260 A20 1.89982 0.00039 0.00191 0.00090 0.00279 1.90260 A21 1.92463 -0.00056 -0.00202 -0.00208 -0.00413 1.92050 A22 1.90011 0.00027 0.00164 0.00054 0.00216 1.90227 A23 1.91953 -0.00023 -0.00162 -0.00010 -0.00173 1.91780 A24 1.91953 -0.00023 -0.00161 -0.00009 -0.00172 1.91781 A25 1.90711 0.00008 0.00038 0.00083 0.00121 1.90832 A26 1.90712 0.00008 0.00037 0.00082 0.00120 1.90832 A27 1.90720 0.00008 0.00038 0.00083 0.00121 1.90841 A28 1.91409 -0.00008 -0.00038 -0.00083 -0.00121 1.91288 A29 1.91412 -0.00008 -0.00037 -0.00081 -0.00119 1.91293 A30 1.91412 -0.00008 -0.00037 -0.00082 -0.00119 1.91293 D1 -1.04726 0.00000 0.00000 0.00001 0.00001 -1.04725 D2 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04707 D3 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D4 1.04712 0.00000 0.00000 0.00001 0.00001 1.04713 D5 3.14145 0.00000 0.00000 0.00000 -0.00001 3.14145 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D8 -1.04730 0.00000 0.00000 -0.00001 -0.00001 -1.04731 D9 1.04713 0.00000 0.00000 0.00000 0.00000 1.04712 D10 -1.04658 -0.00002 0.00001 -0.00028 -0.00026 -1.04685 D11 -3.13663 -0.00012 -0.00045 -0.00129 -0.00173 -3.13836 D12 1.04358 0.00008 0.00048 0.00075 0.00123 1.04481 D13 1.04587 0.00002 -0.00002 0.00026 0.00024 1.04611 D14 -1.04418 -0.00008 -0.00048 -0.00075 -0.00123 -1.04541 D15 3.13603 0.00012 0.00045 0.00128 0.00173 3.13776 D16 3.14123 0.00000 -0.00001 -0.00002 -0.00002 3.14120 D17 1.05118 -0.00010 -0.00047 -0.00103 -0.00149 1.04969 D18 -1.05180 0.00010 0.00047 0.00101 0.00147 -1.05033 D19 1.04611 0.00002 -0.00001 0.00029 0.00027 1.04638 D20 3.13615 0.00012 0.00045 0.00130 0.00175 3.13790 D21 -1.04406 -0.00008 -0.00048 -0.00073 -0.00122 -1.04528 D22 3.14149 0.00000 0.00001 0.00003 0.00003 3.14152 D23 -1.05166 0.00010 0.00047 0.00104 0.00151 -1.05015 D24 1.05132 -0.00010 -0.00046 -0.00100 -0.00146 1.04986 D25 -1.04634 -0.00002 0.00002 -0.00025 -0.00022 -1.04657 D26 1.04370 0.00008 0.00048 0.00076 0.00125 1.04495 D27 -3.13651 -0.00012 -0.00045 -0.00127 -0.00172 -3.13823 D28 3.14117 0.00000 0.00000 0.00001 0.00002 3.14119 D29 1.05107 -0.00010 -0.00046 -0.00101 -0.00147 1.04959 D30 -1.05189 0.00010 0.00047 0.00103 0.00150 -1.05039 D31 -1.04666 -0.00002 0.00002 -0.00026 -0.00024 -1.04690 D32 -3.13677 -0.00012 -0.00045 -0.00128 -0.00173 -3.13850 D33 1.04346 0.00008 0.00048 0.00076 0.00124 1.04471 D34 1.04583 0.00002 -0.00001 0.00028 0.00027 1.04610 D35 -1.04428 -0.00008 -0.00048 -0.00074 -0.00122 -1.04550 D36 3.13595 0.00013 0.00045 0.00130 0.00175 3.13771 Item Value Threshold Converged? Maximum Force 0.001899 0.000015 NO RMS Force 0.000295 0.000010 NO Maximum Displacement 0.012038 0.000060 NO RMS Displacement 0.002633 0.000040 NO Predicted change in Energy=-1.553601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.816257 1.575424 0.000045 2 1 0 1.444686 2.603549 0.002081 3 1 0 1.444373 1.063213 -0.891272 4 1 0 1.444436 1.059710 0.889367 5 6 0 4.237409 2.434768 -1.482432 6 6 0 4.237529 2.429199 1.485540 7 6 0 4.237304 -0.138418 -0.003267 8 1 0 3.875090 1.926185 -2.379865 9 1 0 3.874673 3.466135 -1.487050 10 1 0 5.330597 2.441664 -1.493803 11 1 0 3.874892 1.917532 2.381090 12 1 0 5.330717 2.435642 1.497089 13 1 0 3.875183 3.460680 1.493817 14 1 0 5.330498 -0.151772 -0.003745 15 1 0 3.875134 -0.661238 0.886005 16 1 0 3.874395 -0.658133 -0.894058 17 15 0 3.635971 1.575200 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093211 0.000000 3 H 1.093208 1.780650 0.000000 4 H 1.093208 1.780650 1.780642 0.000000 5 C 2.966174 3.167265 3.167283 3.913682 0.000000 6 C 2.966173 3.167178 3.913677 3.167379 2.967977 7 C 2.966266 3.913710 3.167481 3.167399 2.968032 8 H 3.166354 3.469777 2.978089 4.164941 1.093306 9 H 3.165961 2.977650 3.469199 4.164647 1.093305 10 H 3.915678 4.167034 4.167242 4.763563 1.093268 11 H 3.166131 3.469323 4.164809 2.977954 3.914812 12 H 3.915679 4.167071 4.763559 4.167216 3.173778 13 H 3.166183 2.977795 4.164773 3.469661 3.168874 14 H 3.915751 4.763545 4.167236 4.167351 3.173570 15 H 3.166474 4.165001 3.470021 2.978249 3.914842 16 H 3.166090 4.164747 2.977926 3.469336 3.169226 17 P 1.819714 2.420586 2.420651 2.420655 1.816071 6 7 8 9 10 6 C 0.000000 7 C 2.968030 0.000000 8 H 3.914810 3.168912 0.000000 9 H 3.169099 3.914832 1.780046 0.000000 10 H 3.173553 3.173926 1.780260 1.780253 0.000000 11 H 1.093306 3.169138 4.760963 4.166614 4.172360 12 H 1.093268 3.173705 4.172429 3.476645 2.990898 13 H 1.093306 3.914831 4.166544 2.980871 3.475988 14 H 3.173951 1.093275 3.475927 4.172394 2.991017 15 H 3.168843 1.093304 4.166614 4.760945 4.172512 16 H 3.914839 1.093304 2.980993 4.166679 3.476917 17 P 1.816064 1.816067 2.417438 2.417407 2.419481 11 12 13 14 15 11 H 0.000000 12 H 1.780259 0.000000 13 H 1.780045 1.780251 0.000000 14 H 3.476816 2.991190 4.172583 0.000000 15 H 2.980827 3.476033 4.166490 1.780252 0.000000 16 H 4.166610 4.172517 4.760942 1.780251 1.780067 17 P 2.417433 2.419478 2.417400 2.419477 2.417416 16 17 16 H 0.000000 17 P 2.417419 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): 3.3082875 3.3082131 3.3049941 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6174963038 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001344 -0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827005333 A.U. after 9 cycles NFock= 9 Conv=0.34D-09 -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 0.001274036 0.000002430 0.000000197 2 1 -0.000037219 0.000008310 0.000000036 3 1 -0.000038353 -0.000002975 -0.000006453 4 1 -0.000038242 -0.000002869 0.000006576 5 6 0.000115452 0.000038946 -0.000069404 6 6 0.000116803 0.000040469 0.000071363 7 6 0.000109986 -0.000074356 -0.000000038 8 1 0.000019880 -0.000004006 -0.000005270 9 1 0.000019569 0.000006318 0.000000753 10 1 0.000009037 -0.000027077 0.000047495 11 1 0.000020469 -0.000004351 0.000005261 12 1 0.000009061 -0.000026229 -0.000048060 13 1 0.000018832 0.000006128 -0.000000404 14 1 0.000007964 0.000053067 0.000001144 15 1 0.000017980 -0.000002767 0.000005945 16 1 0.000019274 -0.000002401 -0.000006593 17 15 -0.001644528 -0.000008636 -0.000002549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644528 RMS 0.000293773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160222 RMS 0.000136356 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.87D-05 DEPred=-1.55D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.2130D+00 4.4311D-02 Trust test= 1.20D+00 RLast= 1.48D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.06522 Eigenvalues --- 0.08506 0.08507 0.08512 0.08513 0.08724 Eigenvalues --- 0.08725 0.08725 0.08725 0.08738 0.08738 Eigenvalues --- 0.14526 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16147 0.16369 0.16369 0.26511 Eigenvalues --- 0.31855 0.31856 0.31873 0.31904 0.31906 Eigenvalues --- 0.31922 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.34163 0.61129 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.66544598D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25833 -0.25833 Iteration 1 RMS(Cart)= 0.00131314 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06587 0.00002 -0.00016 0.00019 0.00003 2.06590 R2 2.06586 0.00002 -0.00017 0.00019 0.00003 2.06589 R3 2.06586 0.00002 -0.00017 0.00019 0.00003 2.06589 R4 3.43876 -0.00116 -0.00071 -0.00220 -0.00291 3.43585 R5 2.06605 0.00000 -0.00018 0.00012 -0.00006 2.06599 R6 2.06605 0.00000 -0.00018 0.00012 -0.00006 2.06599 R7 2.06598 0.00001 -0.00016 0.00014 -0.00002 2.06596 R8 3.43188 0.00008 0.00009 -0.00030 -0.00021 3.43167 R9 2.06605 0.00000 -0.00018 0.00012 -0.00006 2.06599 R10 2.06598 0.00001 -0.00016 0.00015 -0.00002 2.06596 R11 2.06605 0.00000 -0.00018 0.00013 -0.00006 2.06599 R12 3.43186 0.00009 0.00010 -0.00030 -0.00020 3.43166 R13 2.06599 0.00001 -0.00016 0.00015 -0.00002 2.06597 R14 2.06605 0.00000 -0.00018 0.00012 -0.00006 2.06599 R15 2.06605 0.00000 -0.00018 0.00012 -0.00006 2.06599 R16 3.43187 0.00008 0.00009 -0.00031 -0.00022 3.43165 A1 1.90344 -0.00003 0.00054 -0.00052 0.00002 1.90345 A2 1.90344 -0.00003 0.00054 -0.00052 0.00001 1.90345 A3 1.91772 0.00003 -0.00053 0.00051 -0.00002 1.91770 A4 1.90343 -0.00003 0.00054 -0.00052 0.00001 1.90344 A5 1.91781 0.00003 -0.00053 0.00052 -0.00001 1.91780 A6 1.91781 0.00003 -0.00053 0.00051 -0.00001 1.91780 A7 1.90224 0.00000 0.00056 -0.00014 0.00042 1.90266 A8 1.90262 0.00002 0.00072 -0.00028 0.00045 1.90307 A9 1.91783 0.00003 -0.00044 0.00047 0.00003 1.91785 A10 1.90261 0.00002 0.00072 -0.00028 0.00044 1.90305 A11 1.91779 0.00003 -0.00045 0.00046 0.00001 1.91780 A12 1.92051 -0.00009 -0.00107 -0.00025 -0.00132 1.91918 A13 1.90262 0.00002 0.00072 -0.00027 0.00045 1.90307 A14 1.90224 0.00000 0.00056 -0.00014 0.00042 1.90265 A15 1.91783 0.00003 -0.00044 0.00047 0.00003 1.91786 A16 1.90261 0.00002 0.00072 -0.00028 0.00044 1.90305 A17 1.92051 -0.00009 -0.00107 -0.00025 -0.00133 1.91919 A18 1.91778 0.00003 -0.00045 0.00046 0.00001 1.91780 A19 1.90260 0.00002 0.00072 -0.00028 0.00044 1.90304 A20 1.90260 0.00002 0.00072 -0.00028 0.00044 1.90304 A21 1.92050 -0.00009 -0.00107 -0.00025 -0.00132 1.91918 A22 1.90227 0.00000 0.00056 -0.00014 0.00042 1.90270 A23 1.91780 0.00003 -0.00045 0.00047 0.00002 1.91782 A24 1.91781 0.00003 -0.00045 0.00047 0.00002 1.91783 A25 1.90832 0.00006 0.00031 0.00067 0.00099 1.90930 A26 1.90832 0.00006 0.00031 0.00067 0.00098 1.90931 A27 1.90841 0.00006 0.00031 0.00067 0.00099 1.90940 A28 1.91288 -0.00006 -0.00031 -0.00068 -0.00099 1.91188 A29 1.91293 -0.00006 -0.00031 -0.00067 -0.00098 1.91195 A30 1.91293 -0.00006 -0.00031 -0.00067 -0.00098 1.91195 D1 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D2 1.04707 0.00000 0.00000 0.00000 -0.00001 1.04706 D3 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 D4 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 D5 3.14145 0.00000 0.00000 0.00000 -0.00001 3.14144 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D8 -1.04731 0.00000 0.00000 0.00000 -0.00001 -1.04732 D9 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D10 -1.04685 -0.00002 -0.00007 -0.00022 -0.00029 -1.04713 D11 -3.13836 -0.00009 -0.00045 -0.00104 -0.00149 -3.13985 D12 1.04481 0.00005 0.00032 0.00062 0.00093 1.04574 D13 1.04611 0.00002 0.00006 0.00020 0.00026 1.04636 D14 -1.04541 -0.00005 -0.00032 -0.00063 -0.00095 -1.04636 D15 3.13776 0.00009 0.00045 0.00103 0.00148 3.13924 D16 3.14120 0.00000 -0.00001 -0.00002 -0.00002 3.14118 D17 1.04969 -0.00007 -0.00039 -0.00084 -0.00122 1.04846 D18 -1.05033 0.00007 0.00038 0.00082 0.00120 -1.04913 D19 1.04638 0.00002 0.00007 0.00023 0.00030 1.04668 D20 3.13790 0.00009 0.00045 0.00105 0.00150 3.13940 D21 -1.04528 -0.00005 -0.00031 -0.00060 -0.00092 -1.04619 D22 3.14152 0.00000 0.00001 0.00002 0.00003 3.14155 D23 -1.05015 0.00007 0.00039 0.00085 0.00124 -1.04891 D24 1.04986 -0.00007 -0.00038 -0.00081 -0.00118 1.04868 D25 -1.04657 -0.00002 -0.00006 -0.00019 -0.00024 -1.04681 D26 1.04495 0.00005 0.00032 0.00064 0.00096 1.04591 D27 -3.13823 -0.00009 -0.00044 -0.00102 -0.00146 -3.13969 D28 3.14119 0.00000 0.00000 0.00001 0.00002 3.14121 D29 1.04959 -0.00007 -0.00038 -0.00082 -0.00120 1.04839 D30 -1.05039 0.00007 0.00039 0.00084 0.00123 -1.04915 D31 -1.04690 -0.00002 -0.00006 -0.00020 -0.00026 -1.04716 D32 -3.13850 -0.00009 -0.00045 -0.00103 -0.00148 -3.13997 D33 1.04471 0.00006 0.00032 0.00063 0.00096 1.04566 D34 1.04610 0.00002 0.00007 0.00022 0.00029 1.04639 D35 -1.04550 -0.00005 -0.00032 -0.00061 -0.00093 -1.04643 D36 3.13771 0.00009 0.00045 0.00105 0.00150 3.13921 Item Value Threshold Converged? Maximum Force 0.001160 0.000015 NO RMS Force 0.000136 0.000010 NO Maximum Displacement 0.006066 0.000060 NO RMS Displacement 0.001314 0.000040 NO Predicted change in Energy=-2.863597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815994 1.575423 0.000046 2 1 0 1.444440 2.603570 0.002082 3 1 0 1.444112 1.063203 -0.891286 4 1 0 1.444180 1.059702 0.889385 5 6 0 4.237262 2.434418 -1.481824 6 6 0 4.237382 2.428852 1.484929 7 6 0 4.237147 -0.137726 -0.003266 8 1 0 3.875718 1.925889 -2.379562 9 1 0 3.875278 3.466015 -1.486624 10 1 0 5.330467 2.440060 -1.491000 11 1 0 3.875533 1.917230 2.380784 12 1 0 5.330588 2.434062 1.494270 13 1 0 3.875777 3.460559 1.493396 14 1 0 5.330359 -0.148562 -0.003722 15 1 0 3.875728 -0.660827 0.886109 16 1 0 3.875015 -0.657718 -0.894172 17 15 0 3.634168 1.575190 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093226 0.000000 3 H 1.093223 1.780684 0.000000 4 H 1.093223 1.780684 1.780674 0.000000 5 C 2.965864 3.167088 3.167121 3.913282 0.000000 6 C 2.965863 3.167000 3.913279 3.167210 2.966758 7 C 2.965952 3.913303 3.167310 3.167226 2.966826 8 H 3.166674 3.470244 2.978573 4.165173 1.093275 9 H 3.166257 2.978092 3.469655 4.164853 1.093275 10 H 3.914376 4.166202 4.166431 4.761811 1.093258 11 H 3.166457 3.469798 4.165046 2.978439 3.913831 12 H 3.914376 4.166235 4.761809 4.166403 3.170568 13 H 3.166471 2.978229 4.164975 3.470102 3.167897 14 H 3.914448 4.761789 4.166421 4.166525 3.170399 15 H 3.166769 4.165207 3.470470 2.978699 3.913867 16 H 3.166404 4.164969 2.978400 3.469807 3.168258 17 P 1.818174 2.419189 2.419259 2.419262 1.815961 6 7 8 9 10 6 C 0.000000 7 C 2.966824 0.000000 8 H 3.913830 3.167952 0.000000 9 H 3.168115 3.913854 1.780261 0.000000 10 H 3.170349 3.170754 1.780509 1.780499 0.000000 11 H 1.093275 3.168170 4.760354 4.166003 4.169041 12 H 1.093259 3.170539 4.169108 3.473987 2.985276 13 H 1.093275 3.913852 4.165935 2.980025 3.473350 14 H 3.170764 1.093266 3.473319 4.169104 2.985459 15 H 3.167885 1.093273 4.166018 4.760324 4.169222 16 H 3.913866 1.093273 2.980169 4.166075 3.474302 17 P 1.815957 1.815951 2.417338 2.417297 2.418353 11 12 13 14 15 11 H 0.000000 12 H 1.780509 0.000000 13 H 1.780260 1.780498 0.000000 14 H 3.474174 2.985620 4.169284 0.000000 15 H 2.980005 3.473444 4.165887 1.780496 0.000000 16 H 4.166017 4.169227 4.760325 1.780497 1.780284 17 P 2.417336 2.418352 2.417293 2.418347 2.417304 16 17 16 H 0.000000 17 P 2.417309 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): 3.3095189 3.3094253 3.3078020 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6779719152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001071 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009406 A.U. after 8 cycles NFock= 8 Conv=0.40D-09 -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 0.000801484 0.000002064 0.000000250 2 1 -0.000072771 -0.000004877 -0.000000030 3 1 -0.000073700 0.000003783 0.000004913 4 1 -0.000073669 0.000003927 -0.000004804 5 6 0.000054495 0.000004415 -0.000009323 6 6 0.000055577 0.000005746 0.000010414 7 6 0.000050480 -0.000006932 0.000000268 8 1 0.000039957 0.000021100 -0.000041676 9 1 0.000039662 0.000025301 -0.000039412 10 1 0.000011697 0.000019097 -0.000032745 11 1 0.000040536 0.000020542 0.000041676 12 1 0.000011667 0.000019663 0.000032370 13 1 0.000039010 0.000024957 0.000039737 14 1 0.000010471 -0.000039211 0.000000829 15 1 0.000037688 -0.000047043 0.000002000 16 1 0.000038991 -0.000046661 -0.000002887 17 15 -0.001011574 -0.000005871 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011574 RMS 0.000183542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581343 RMS 0.000082693 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.07D-06 DEPred=-2.86D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-03 DXNew= 1.2130D+00 2.1036D-02 Trust test= 1.42D+00 RLast= 7.01D-03 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04571 0.04604 0.04947 0.04947 0.04952 Eigenvalues --- 0.08498 0.08499 0.08513 0.08513 0.08707 Eigenvalues --- 0.08731 0.08731 0.08731 0.08738 0.08738 Eigenvalues --- 0.13718 0.15409 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16369 0.16369 0.31609 Eigenvalues --- 0.31855 0.31856 0.31903 0.31905 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32145 0.34974 0.51511 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.16525670D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29398 -1.58834 0.29436 Iteration 1 RMS(Cart)= 0.00123584 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06590 0.00002 0.00022 -0.00013 0.00009 2.06599 R2 2.06589 0.00002 0.00023 -0.00013 0.00009 2.06598 R3 2.06589 0.00002 0.00023 -0.00013 0.00009 2.06598 R4 3.43585 -0.00058 -0.00296 -0.00004 -0.00300 3.43285 R5 2.06599 0.00001 0.00013 -0.00012 0.00001 2.06600 R6 2.06599 0.00001 0.00013 -0.00012 0.00001 2.06600 R7 2.06596 0.00001 0.00016 -0.00013 0.00003 2.06599 R8 3.43167 0.00018 -0.00038 0.00069 0.00031 3.43198 R9 2.06599 0.00001 0.00013 -0.00012 0.00001 2.06600 R10 2.06596 0.00001 0.00016 -0.00013 0.00003 2.06599 R11 2.06599 0.00001 0.00013 -0.00012 0.00001 2.06600 R12 3.43166 0.00018 -0.00037 0.00069 0.00032 3.43198 R13 2.06597 0.00001 0.00016 -0.00013 0.00003 2.06600 R14 2.06599 0.00001 0.00013 -0.00012 0.00001 2.06600 R15 2.06599 0.00001 0.00013 -0.00012 0.00001 2.06600 R16 3.43165 0.00018 -0.00039 0.00068 0.00029 3.43194 A1 1.90345 -0.00007 -0.00059 -0.00004 -0.00063 1.90282 A2 1.90345 -0.00007 -0.00059 -0.00004 -0.00063 1.90282 A3 1.91770 0.00007 0.00058 0.00004 0.00062 1.91832 A4 1.90344 -0.00007 -0.00059 -0.00004 -0.00063 1.90281 A5 1.91780 0.00007 0.00059 0.00004 0.00063 1.91842 A6 1.91780 0.00007 0.00058 0.00004 0.00062 1.91842 A7 1.90266 -0.00005 -0.00009 0.00003 -0.00006 1.90259 A8 1.90307 -0.00005 -0.00025 -0.00005 -0.00029 1.90278 A9 1.91785 0.00007 0.00054 0.00009 0.00063 1.91848 A10 1.90305 -0.00005 -0.00025 -0.00005 -0.00030 1.90276 A11 1.91780 0.00006 0.00053 0.00008 0.00061 1.91841 A12 1.91918 0.00002 -0.00050 -0.00011 -0.00061 1.91858 A13 1.90307 -0.00005 -0.00025 -0.00005 -0.00029 1.90278 A14 1.90265 -0.00005 -0.00009 0.00003 -0.00006 1.90259 A15 1.91786 0.00007 0.00054 0.00009 0.00063 1.91848 A16 1.90305 -0.00005 -0.00025 -0.00005 -0.00029 1.90276 A17 1.91919 0.00002 -0.00050 -0.00011 -0.00061 1.91858 A18 1.91780 0.00006 0.00053 0.00008 0.00061 1.91841 A19 1.90304 -0.00005 -0.00025 -0.00005 -0.00030 1.90274 A20 1.90304 -0.00005 -0.00025 -0.00005 -0.00030 1.90275 A21 1.91918 0.00002 -0.00049 -0.00011 -0.00060 1.91858 A22 1.90270 -0.00005 -0.00009 0.00003 -0.00006 1.90264 A23 1.91782 0.00007 0.00053 0.00008 0.00062 1.91844 A24 1.91783 0.00007 0.00054 0.00009 0.00062 1.91845 A25 1.90930 0.00003 0.00092 0.00020 0.00113 1.91043 A26 1.90931 0.00003 0.00092 0.00020 0.00112 1.91043 A27 1.90940 0.00003 0.00092 0.00020 0.00113 1.91052 A28 1.91188 -0.00003 -0.00093 -0.00021 -0.00114 1.91074 A29 1.91195 -0.00003 -0.00091 -0.00020 -0.00112 1.91084 A30 1.91195 -0.00003 -0.00091 -0.00020 -0.00112 1.91083 D1 -1.04724 0.00000 0.00001 0.00000 0.00001 -1.04723 D2 1.04706 0.00000 -0.00001 0.00000 -0.00001 1.04705 D3 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D4 1.04714 0.00000 0.00001 0.00000 0.00001 1.04715 D5 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14156 0.00000 0.00001 0.00000 0.00001 3.14158 D8 -1.04732 0.00000 -0.00001 0.00000 -0.00001 -1.04733 D9 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D10 -1.04713 -0.00001 -0.00029 -0.00008 -0.00038 -1.04751 D11 -3.13985 -0.00005 -0.00141 -0.00033 -0.00175 3.14159 D12 1.04574 0.00003 0.00085 0.00017 0.00101 1.04676 D13 1.04636 0.00001 0.00026 0.00006 0.00033 1.04669 D14 -1.04636 -0.00003 -0.00086 -0.00018 -0.00104 -1.04740 D15 3.13924 0.00005 0.00140 0.00032 0.00172 3.14095 D16 3.14118 0.00000 -0.00002 -0.00001 -0.00003 3.14115 D17 1.04846 -0.00004 -0.00114 -0.00026 -0.00140 1.04706 D18 -1.04913 0.00004 0.00112 0.00024 0.00136 -1.04777 D19 1.04668 0.00001 0.00030 0.00009 0.00040 1.04708 D20 3.13940 0.00005 0.00143 0.00034 0.00177 3.14117 D21 -1.04619 -0.00003 -0.00083 -0.00016 -0.00099 -1.04718 D22 3.14155 0.00000 0.00003 0.00002 0.00005 -3.14158 D23 -1.04891 0.00004 0.00116 0.00027 0.00143 -1.04749 D24 1.04868 -0.00004 -0.00110 -0.00023 -0.00133 1.04735 D25 -1.04681 -0.00001 -0.00025 -0.00005 -0.00030 -1.04712 D26 1.04591 0.00003 0.00087 0.00019 0.00107 1.04697 D27 -3.13969 -0.00005 -0.00138 -0.00031 -0.00169 -3.14138 D28 3.14121 0.00000 0.00002 0.00001 0.00003 3.14124 D29 1.04839 -0.00004 -0.00112 -0.00024 -0.00136 1.04704 D30 -1.04915 0.00004 0.00115 0.00026 0.00141 -1.04774 D31 -1.04716 -0.00001 -0.00026 -0.00006 -0.00032 -1.04748 D32 -3.13997 -0.00005 -0.00140 -0.00031 -0.00171 3.14150 D33 1.04566 0.00003 0.00087 0.00019 0.00106 1.04672 D34 1.04639 0.00001 0.00030 0.00008 0.00038 1.04677 D35 -1.04643 -0.00003 -0.00084 -0.00017 -0.00101 -1.04743 D36 3.13921 0.00005 0.00143 0.00033 0.00176 3.14097 Item Value Threshold Converged? Maximum Force 0.000581 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.004541 0.000060 NO RMS Displacement 0.001237 0.000040 NO Predicted change in Energy=-1.476238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815493 1.575422 0.000047 2 1 0 1.443291 2.603385 0.002082 3 1 0 1.442946 1.063296 -0.891120 4 1 0 1.443020 1.059800 0.889227 5 6 0 4.237162 2.434153 -1.481364 6 6 0 4.237284 2.428591 1.484465 7 6 0 4.237033 -0.137206 -0.003264 8 1 0 3.876839 1.926075 -2.379857 9 1 0 3.876363 3.466170 -1.486920 10 1 0 5.330399 2.438867 -1.488888 11 1 0 3.876678 1.917401 2.381076 12 1 0 5.330523 2.432900 1.492136 13 1 0 3.876842 3.460706 1.493701 14 1 0 5.330278 -0.146159 -0.003688 15 1 0 3.876791 -0.661179 0.886084 16 1 0 3.876124 -0.658062 -0.894171 17 15 0 3.632081 1.575179 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093273 0.000000 3 H 1.093271 1.780360 0.000000 4 H 1.093272 1.780360 1.780350 0.000000 5 C 2.965886 3.167801 3.167851 3.913537 0.000000 6 C 2.965884 3.167714 3.913536 3.167935 2.965834 7 C 2.965967 3.913548 3.168030 3.167944 2.965917 8 H 3.167972 3.471964 2.980698 4.166631 1.093281 9 H 3.167520 2.980161 3.471354 4.166275 1.093282 10 H 3.913698 4.166493 4.166751 4.761195 1.093274 11 H 3.167765 3.471535 4.166511 2.980568 3.913493 12 H 3.913699 4.166521 4.761195 4.166723 3.168146 13 H 3.167721 2.980284 4.166389 3.471776 3.167752 14 H 3.913766 4.761165 4.166733 4.166822 3.168034 15 H 3.168027 4.166624 3.472156 2.980775 3.913535 16 H 3.167693 4.166411 2.980510 3.471535 3.168112 17 P 1.816588 2.418266 2.418342 2.418342 1.816125 6 7 8 9 10 6 C 0.000000 7 C 2.965915 0.000000 8 H 3.913493 3.167816 0.000000 9 H 3.167958 3.913519 1.780233 0.000000 10 H 3.167939 3.168388 1.780342 1.780330 0.000000 11 H 1.093281 3.168019 4.760941 4.166542 4.166756 12 H 1.093274 3.168183 4.166821 3.472319 2.981030 13 H 1.093282 3.913516 4.166478 2.980625 3.471717 14 H 3.168370 1.093281 3.471717 4.166865 2.981305 15 H 3.167758 1.093280 4.166563 4.760898 4.166984 16 H 3.913537 1.093280 2.980776 4.166610 3.472689 17 P 1.816125 1.816105 2.417976 2.417925 2.418045 11 12 13 14 15 11 H 0.000000 12 H 1.780342 0.000000 13 H 1.780232 1.780330 0.000000 14 H 3.472511 2.981449 4.167028 0.000000 15 H 2.980617 3.471881 4.166429 1.780326 0.000000 16 H 4.166564 4.166987 4.760901 1.780328 1.780258 17 P 2.417977 2.418047 2.417923 2.418035 2.417928 16 17 16 H 0.000000 17 P 2.417935 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): 3.3096802 3.3095679 3.3095476 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7007722088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001237 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011583 A.U. after 8 cycles NFock= 8 Conv=0.40D-09 -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 0.000128175 0.000001699 0.000000289 2 1 -0.000025029 0.000000810 -0.000000073 3 1 -0.000025780 0.000001117 0.000000081 4 1 -0.000025789 0.000001235 -0.000000029 5 6 0.000011618 0.000019879 -0.000035695 6 6 0.000012195 0.000020513 0.000035747 7 6 0.000009203 -0.000039974 0.000000255 8 1 0.000014078 0.000005570 -0.000017301 9 1 0.000013870 0.000011731 -0.000014106 10 1 0.000008130 0.000012189 -0.000021438 11 1 0.000014645 0.000005141 0.000017276 12 1 0.000008124 0.000012772 0.000021083 13 1 0.000013303 0.000011525 0.000014386 14 1 0.000006884 -0.000025839 0.000000702 15 1 0.000011629 -0.000018360 0.000003013 16 1 0.000012876 -0.000017963 -0.000003780 17 15 -0.000188132 -0.000002047 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188132 RMS 0.000035503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111891 RMS 0.000025566 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.18D-06 DEPred=-1.48D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-03 DXNew= 1.2130D+00 2.3200D-02 Trust test= 1.47D+00 RLast= 7.73D-03 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04129 0.04604 0.04947 0.04947 0.04954 Eigenvalues --- 0.08488 0.08489 0.08508 0.08508 0.08690 Eigenvalues --- 0.08732 0.08733 0.08733 0.08733 0.08734 Eigenvalues --- 0.12058 0.15434 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16369 0.16369 0.31836 Eigenvalues --- 0.31855 0.31856 0.31899 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32400 0.37621 0.43076 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.68371005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57134 -1.15078 0.66712 -0.08767 Iteration 1 RMS(Cart)= 0.00025478 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00001 -0.00002 0.00005 0.00003 2.06602 R2 2.06598 0.00001 -0.00002 0.00005 0.00003 2.06602 R3 2.06598 0.00001 -0.00002 0.00005 0.00003 2.06602 R4 3.43285 -0.00005 -0.00027 -0.00002 -0.00029 3.43257 R5 2.06600 0.00001 -0.00002 0.00004 0.00002 2.06602 R6 2.06600 0.00001 -0.00002 0.00004 0.00002 2.06602 R7 2.06599 0.00001 -0.00003 0.00005 0.00003 2.06601 R8 3.43198 0.00011 0.00033 0.00008 0.00041 3.43239 R9 2.06600 0.00001 -0.00002 0.00004 0.00002 2.06602 R10 2.06599 0.00001 -0.00003 0.00005 0.00003 2.06601 R11 2.06600 0.00001 -0.00002 0.00004 0.00002 2.06602 R12 3.43198 0.00011 0.00033 0.00008 0.00041 3.43239 R13 2.06600 0.00001 -0.00003 0.00005 0.00003 2.06603 R14 2.06600 0.00001 -0.00002 0.00004 0.00002 2.06602 R15 2.06600 0.00001 -0.00002 0.00004 0.00002 2.06602 R16 3.43194 0.00011 0.00033 0.00008 0.00040 3.43234 A1 1.90282 -0.00002 -0.00019 0.00000 -0.00019 1.90263 A2 1.90282 -0.00002 -0.00019 0.00000 -0.00019 1.90263 A3 1.91832 0.00002 0.00018 0.00000 0.00018 1.91851 A4 1.90281 -0.00002 -0.00019 0.00000 -0.00019 1.90262 A5 1.91842 0.00002 0.00019 0.00000 0.00018 1.91861 A6 1.91842 0.00002 0.00019 0.00000 0.00019 1.91861 A7 1.90259 -0.00002 -0.00009 0.00004 -0.00004 1.90255 A8 1.90278 -0.00003 -0.00018 0.00002 -0.00016 1.90261 A9 1.91848 0.00002 0.00019 -0.00003 0.00016 1.91865 A10 1.90276 -0.00003 -0.00018 0.00002 -0.00016 1.90260 A11 1.91841 0.00002 0.00019 -0.00003 0.00016 1.91858 A12 1.91858 0.00003 0.00006 -0.00002 0.00004 1.91861 A13 1.90278 -0.00003 -0.00018 0.00002 -0.00016 1.90262 A14 1.90259 -0.00002 -0.00009 0.00004 -0.00004 1.90255 A15 1.91848 0.00002 0.00019 -0.00003 0.00016 1.91865 A16 1.90276 -0.00003 -0.00018 0.00002 -0.00016 1.90260 A17 1.91858 0.00003 0.00006 -0.00002 0.00004 1.91862 A18 1.91841 0.00002 0.00019 -0.00003 0.00016 1.91858 A19 1.90274 -0.00003 -0.00018 0.00002 -0.00016 1.90258 A20 1.90275 -0.00003 -0.00018 0.00002 -0.00016 1.90258 A21 1.91858 0.00003 0.00006 -0.00002 0.00004 1.91862 A22 1.90264 -0.00002 -0.00009 0.00004 -0.00005 1.90259 A23 1.91844 0.00002 0.00019 -0.00003 0.00016 1.91861 A24 1.91845 0.00002 0.00019 -0.00003 0.00016 1.91862 A25 1.91043 0.00000 0.00018 -0.00002 0.00016 1.91059 A26 1.91043 0.00000 0.00018 -0.00002 0.00016 1.91059 A27 1.91052 0.00000 0.00018 -0.00002 0.00016 1.91069 A28 1.91074 0.00000 -0.00018 0.00002 -0.00016 1.91058 A29 1.91084 0.00000 -0.00018 0.00002 -0.00016 1.91068 A30 1.91083 0.00000 -0.00018 0.00002 -0.00016 1.91068 D1 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D2 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D3 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D4 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D5 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D9 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D10 -1.04751 0.00000 -0.00007 -0.00002 -0.00009 -1.04760 D11 3.14159 -0.00001 -0.00029 0.00000 -0.00028 3.14131 D12 1.04676 0.00000 0.00015 -0.00004 0.00011 1.04687 D13 1.04669 0.00000 0.00006 0.00000 0.00006 1.04675 D14 -1.04740 0.00000 -0.00016 0.00002 -0.00013 -1.04753 D15 3.14095 0.00001 0.00028 -0.00002 0.00026 3.14121 D16 3.14115 0.00000 -0.00001 -0.00001 -0.00001 3.14114 D17 1.04706 0.00000 -0.00022 0.00001 -0.00021 1.04685 D18 -1.04777 0.00000 0.00021 -0.00003 0.00018 -1.04759 D19 1.04708 0.00000 0.00008 0.00003 0.00011 1.04718 D20 3.14117 0.00001 0.00029 0.00001 0.00030 3.14147 D21 -1.04718 0.00000 -0.00014 0.00005 -0.00009 -1.04727 D22 -3.14158 0.00000 0.00001 0.00002 0.00003 -3.14155 D23 -1.04749 0.00000 0.00023 0.00000 0.00023 -1.04726 D24 1.04735 0.00000 -0.00020 0.00004 -0.00017 1.04718 D25 -1.04712 0.00000 -0.00005 0.00001 -0.00005 -1.04716 D26 1.04697 0.00000 0.00016 -0.00001 0.00015 1.04712 D27 -3.14138 -0.00001 -0.00027 0.00003 -0.00024 3.14157 D28 3.14124 0.00000 0.00001 0.00001 0.00002 3.14126 D29 1.04704 0.00000 -0.00021 0.00003 -0.00018 1.04686 D30 -1.04774 0.00000 0.00023 -0.00001 0.00022 -1.04753 D31 -1.04748 0.00000 -0.00006 0.00000 -0.00006 -1.04754 D32 3.14150 -0.00001 -0.00028 0.00002 -0.00025 3.14125 D33 1.04672 0.00000 0.00016 -0.00002 0.00014 1.04686 D34 1.04677 0.00000 0.00007 0.00002 0.00009 1.04686 D35 -1.04743 0.00000 -0.00015 0.00004 -0.00011 -1.04754 D36 3.14097 0.00001 0.00029 0.00000 0.00029 3.14126 Item Value Threshold Converged? Maximum Force 0.000112 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.000710 0.000060 NO RMS Displacement 0.000255 0.000040 NO Predicted change in Energy=-9.134201D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815315 1.575424 0.000048 2 1 0 1.442922 2.603336 0.002081 3 1 0 1.442570 1.063324 -0.891073 4 1 0 1.442646 1.059832 0.889184 5 6 0 4.237180 2.434204 -1.481456 6 6 0 4.237305 2.428644 1.484554 7 6 0 4.237047 -0.137313 -0.003263 8 1 0 3.877097 1.926221 -2.380109 9 1 0 3.876601 3.466307 -1.487181 10 1 0 5.330433 2.438860 -1.488855 11 1 0 3.876952 1.917539 2.381328 12 1 0 5.330558 2.432909 1.492091 13 1 0 3.877068 3.460839 1.493969 14 1 0 5.330306 -0.146133 -0.003669 15 1 0 3.877017 -0.661478 0.886069 16 1 0 3.876379 -0.658353 -0.894172 17 15 0 3.631752 1.575176 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093289 1.780270 0.000000 4 H 1.093289 1.780269 1.780260 0.000000 5 C 2.966106 3.168180 3.168234 3.913854 0.000000 6 C 2.966105 3.168094 3.913853 3.168317 2.966015 7 C 2.966186 3.913862 3.168412 3.168327 2.966100 8 H 3.168461 3.472538 2.981399 4.167188 1.093291 9 H 3.167994 2.980841 3.471912 4.166818 1.093292 10 H 3.913873 4.166855 4.167123 4.761478 1.093287 11 H 3.168262 3.472122 4.167074 2.981275 3.913797 12 H 3.913874 4.166880 4.761479 4.167098 3.168195 13 H 3.168188 2.980957 4.166927 3.472321 3.168093 14 H 3.913941 4.761446 4.167105 4.167186 3.168109 15 H 3.168498 4.167165 3.472709 2.981456 3.913839 16 H 3.168181 4.166965 2.981209 3.472114 3.168436 17 P 1.816436 2.418283 2.418360 2.418360 1.816341 6 7 8 9 10 6 C 0.000000 7 C 2.966097 0.000000 8 H 3.913796 3.168143 0.000000 9 H 3.168291 3.913823 1.780220 0.000000 10 H 3.167995 3.168460 1.780258 1.780246 0.000000 11 H 1.093291 3.168337 4.761445 4.167019 4.166857 12 H 1.093287 3.168264 4.166920 3.472458 2.980952 13 H 1.093292 3.913820 4.166957 2.981155 3.471879 14 H 3.168428 1.093295 3.471878 4.166988 2.981269 15 H 3.168098 1.093290 4.167026 4.761400 4.167106 16 H 3.913841 1.093290 2.981280 4.167071 3.472844 17 P 1.816341 1.816318 2.418305 2.418252 2.418277 11 12 13 14 15 11 H 0.000000 12 H 1.780258 0.000000 13 H 1.780219 1.780246 0.000000 14 H 3.472635 2.981403 4.167142 0.000000 15 H 2.981129 3.472071 4.166898 1.780242 0.000000 16 H 4.167028 4.167108 4.761403 1.780244 1.780244 17 P 2.418306 2.418280 2.418251 2.418265 2.418254 16 17 16 H 0.000000 17 P 2.418261 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): 3.3091811 3.3090977 3.3090128 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6831746046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000196 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011716 A.U. after 7 cycles NFock= 7 Conv=0.64D-09 -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 0.000024038 0.000001619 0.000000246 2 1 -0.000002018 0.000001301 -0.000000079 3 1 -0.000002749 0.000000870 -0.000000214 4 1 -0.000002749 0.000000985 0.000000281 5 6 -0.000000219 0.000006173 -0.000012121 6 6 0.000000205 0.000006705 0.000011849 7 6 -0.000002484 -0.000013553 0.000000229 8 1 0.000001160 -0.000001860 -0.000000512 9 1 0.000001067 0.000000836 0.000000675 10 1 0.000001151 0.000000662 -0.000001629 11 1 0.000001717 -0.000002158 0.000000488 12 1 0.000001147 0.000001291 0.000001252 13 1 0.000000518 0.000000698 -0.000000413 14 1 -0.000000065 -0.000002958 0.000000718 15 1 -0.000001104 -0.000000079 0.000001106 16 1 0.000000069 0.000000300 -0.000001741 17 15 -0.000019684 -0.000000833 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024038 RMS 0.000005587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016521 RMS 0.000003669 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.33D-07 DEPred=-9.13D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.44D-03 DXMaxT set to 7.21D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04401 0.04604 0.04947 0.04947 0.04985 Eigenvalues --- 0.08487 0.08488 0.08506 0.08507 0.08626 Eigenvalues --- 0.08732 0.08732 0.08732 0.08732 0.08732 Eigenvalues --- 0.12649 0.15356 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16369 0.16370 0.24347 Eigenvalues --- 0.31834 0.31855 0.31856 0.31904 0.31906 Eigenvalues --- 0.31908 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.36160 0.38605 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22525 -0.30537 0.14757 -0.07650 0.00905 Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R4 3.43257 -0.00002 0.00000 -0.00003 -0.00003 3.43254 R5 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R7 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 3.43239 0.00001 0.00005 0.00000 0.00005 3.43244 R9 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R10 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R11 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R12 3.43239 0.00002 0.00005 0.00000 0.00005 3.43244 R13 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06603 R14 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R16 3.43234 0.00001 0.00005 0.00000 0.00005 3.43240 A1 1.90263 0.00000 -0.00001 -0.00001 -0.00002 1.90261 A2 1.90263 0.00000 -0.00001 -0.00001 -0.00002 1.90261 A3 1.91851 0.00000 0.00001 0.00001 0.00002 1.91852 A4 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A5 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A6 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A7 1.90255 0.00000 0.00000 0.00001 0.00001 1.90256 A8 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A9 1.91865 0.00000 0.00000 -0.00001 -0.00001 1.91864 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91858 0.00000 0.00000 -0.00001 -0.00001 1.91857 A12 1.91861 0.00000 0.00000 0.00001 0.00002 1.91863 A13 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A14 1.90255 0.00000 0.00000 0.00001 0.00001 1.90256 A15 1.91865 0.00000 0.00000 -0.00001 -0.00001 1.91864 A16 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A17 1.91862 0.00000 0.00000 0.00001 0.00002 1.91863 A18 1.91858 0.00000 0.00000 -0.00001 -0.00001 1.91857 A19 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A20 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A21 1.91862 0.00000 0.00000 0.00001 0.00002 1.91864 A22 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A23 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A24 1.91862 0.00000 0.00000 -0.00001 -0.00001 1.91861 A25 1.91059 0.00000 0.00000 -0.00002 -0.00002 1.91057 A26 1.91059 0.00000 0.00000 -0.00002 -0.00002 1.91057 A27 1.91069 0.00000 0.00000 -0.00002 -0.00002 1.91067 A28 1.91058 0.00000 0.00000 0.00002 0.00002 1.91060 A29 1.91068 0.00000 0.00000 0.00002 0.00002 1.91069 A30 1.91068 0.00000 0.00000 0.00002 0.00002 1.91069 D1 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D2 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D3 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D4 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D5 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D9 1.04712 0.00000 0.00000 0.00000 0.00000 1.04713 D10 -1.04760 0.00000 -0.00001 -0.00001 -0.00001 -1.04761 D11 3.14131 0.00000 -0.00001 0.00002 0.00001 3.14131 D12 1.04687 0.00000 0.00000 -0.00003 -0.00003 1.04683 D13 1.04675 0.00000 0.00000 -0.00001 0.00000 1.04675 D14 -1.04753 0.00000 0.00000 0.00002 0.00002 -1.04751 D15 3.14121 0.00000 0.00000 -0.00003 -0.00002 3.14119 D16 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D17 1.04685 0.00000 0.00000 0.00002 0.00001 1.04687 D18 -1.04759 0.00000 0.00000 -0.00003 -0.00003 -1.04762 D19 1.04718 0.00000 0.00001 0.00002 0.00003 1.04721 D20 3.14147 0.00000 0.00001 -0.00001 0.00000 3.14147 D21 -1.04727 0.00000 0.00001 0.00004 0.00005 -1.04723 D22 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D23 -1.04726 0.00000 0.00001 -0.00001 0.00000 -1.04726 D24 1.04718 0.00000 0.00000 0.00004 0.00004 1.04722 D25 -1.04716 0.00000 0.00000 0.00002 0.00001 -1.04715 D26 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04712 D27 3.14157 0.00000 0.00000 0.00004 0.00003 -3.14159 D28 3.14126 0.00000 0.00000 0.00001 0.00001 3.14127 D29 1.04686 0.00000 0.00000 0.00003 0.00003 1.04689 D30 -1.04753 0.00000 0.00000 -0.00001 -0.00001 -1.04753 D31 -1.04754 0.00000 0.00000 0.00001 0.00001 -1.04753 D32 3.14125 0.00000 0.00000 0.00003 0.00003 3.14127 D33 1.04686 0.00000 0.00000 -0.00001 -0.00001 1.04685 D34 1.04686 0.00000 0.00001 0.00001 0.00002 1.04688 D35 -1.04754 0.00000 0.00001 0.00003 0.00004 -1.04750 D36 3.14126 0.00000 0.00001 -0.00001 0.00000 3.14126 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000143 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-2.010952D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815347 1.575426 0.000048 2 1 0 1.442935 2.603334 0.002080 3 1 0 1.442581 1.063329 -0.891068 4 1 0 1.442657 1.059838 0.889181 5 6 0 4.237178 2.434221 -1.481488 6 6 0 4.237303 2.428662 1.484586 7 6 0 4.237041 -0.137350 -0.003263 8 1 0 3.877092 1.926223 -2.380134 9 1 0 3.876585 3.466321 -1.487205 10 1 0 5.330431 2.438901 -1.488915 11 1 0 3.876959 1.917536 2.381352 12 1 0 5.330557 2.432962 1.492144 13 1 0 3.877043 3.460851 1.493997 14 1 0 5.330302 -0.146209 -0.003657 15 1 0 3.876993 -0.661507 0.886069 16 1 0 3.876375 -0.658375 -0.894183 17 15 0 3.631767 1.575176 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093291 1.780261 0.000000 4 H 1.093291 1.780260 1.780252 0.000000 5 C 2.966099 3.168180 3.168235 3.913866 0.000000 6 C 2.966098 3.168095 3.913865 3.168317 2.966078 7 C 2.966179 3.913873 3.168412 3.168328 2.966163 8 H 3.168457 3.472541 2.981401 4.167196 1.093292 9 H 3.167982 2.980833 3.471905 4.166819 1.093293 10 H 3.913875 4.166860 4.167133 4.761506 1.093289 11 H 3.168263 3.472135 4.167085 2.981283 3.913854 12 H 3.913876 4.166884 4.761508 4.167110 3.168275 13 H 3.168170 2.980945 4.166924 3.472305 3.168150 14 H 3.913943 4.761474 4.167116 4.167192 3.168205 15 H 3.168483 4.167164 3.472698 2.981448 3.913897 16 H 3.168178 4.166972 2.981212 3.472121 3.168478 17 P 1.816421 2.418284 2.418362 2.418362 1.816369 6 7 8 9 10 6 C 0.000000 7 C 2.966160 0.000000 8 H 3.913854 3.168187 0.000000 9 H 3.168343 3.913880 1.780231 0.000000 10 H 3.168081 3.168553 1.780254 1.780242 0.000000 11 H 1.093292 3.168376 4.761494 4.167070 4.166938 12 H 1.093289 3.168362 4.166999 3.472519 2.981064 13 H 1.093293 3.913877 4.167010 2.981207 3.471956 14 H 3.168512 1.093296 3.471950 4.167083 2.981407 15 H 3.168152 1.093291 4.167064 4.761448 4.167200 16 H 3.913899 1.093291 2.981308 4.167108 3.472910 17 P 1.816369 1.816346 2.418328 2.418275 2.418317 11 12 13 14 15 11 H 0.000000 12 H 1.780254 0.000000 13 H 1.780230 1.780242 0.000000 14 H 3.472681 2.981533 4.167230 0.000000 15 H 2.981163 3.472162 4.166942 1.780238 0.000000 16 H 4.167067 4.167201 4.761452 1.780240 1.780254 17 P 2.418329 2.418319 2.418274 2.418305 2.418275 16 17 16 H 0.000000 17 P 2.418282 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): 3.3091189 3.3090035 3.3089858 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810275190 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000011 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011719 A.U. after 6 cycles NFock= 6 Conv=0.43D-09 -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 0.000012382 0.000001636 0.000000226 2 1 0.000000155 0.000000990 -0.000000077 3 1 -0.000000581 0.000000990 0.000000062 4 1 -0.000000577 0.000001115 0.000000012 5 6 0.000000062 0.000002006 -0.000004975 6 6 0.000000443 0.000002509 0.000004650 7 6 -0.000002194 -0.000005581 0.000000208 8 1 0.000000161 -0.000001080 0.000000771 9 1 0.000000120 -0.000000634 0.000000667 10 1 0.000000256 -0.000000342 0.000000073 11 1 0.000000701 -0.000001359 -0.000000786 12 1 0.000000257 0.000000278 -0.000000442 13 1 -0.000000416 -0.000000764 -0.000000421 14 1 -0.000000944 -0.000000979 0.000000706 15 1 -0.000002006 0.000000679 -0.000000145 16 1 -0.000000886 0.000001037 -0.000000451 17 15 -0.000006934 -0.000000502 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012382 RMS 0.000002494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011378 RMS 0.000001625 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.11D-09 DEPred=-2.01D-09 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.69D-04 DXMaxT set to 7.21D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03543 0.04525 0.04605 0.04947 0.04947 Eigenvalues --- 0.08485 0.08487 0.08505 0.08507 0.08526 Eigenvalues --- 0.08732 0.08732 0.08732 0.08732 0.08732 Eigenvalues --- 0.12498 0.14167 0.15412 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16369 0.16370 0.25816 Eigenvalues --- 0.31855 0.31856 0.31863 0.31903 0.31905 Eigenvalues --- 0.31906 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.32696 0.36799 0.72202 0.72209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.52887 -1.71731 0.21899 -0.04236 0.01181 Iteration 1 RMS(Cart)= 0.00005169 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 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43254 -0.00001 -0.00005 0.00000 -0.00005 3.43249 R5 2.06602 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 3.43244 0.00000 0.00002 0.00000 0.00002 3.43246 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43244 0.00000 0.00002 0.00000 0.00002 3.43246 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43240 0.00000 0.00002 0.00000 0.00002 3.43241 A1 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A2 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A3 1.91852 0.00000 0.00001 0.00000 0.00001 1.91853 A4 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A5 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A6 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A7 1.90256 0.00000 0.00002 -0.00001 0.00002 1.90258 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90261 A9 1.91864 0.00000 -0.00002 0.00000 -0.00002 1.91862 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91857 0.00000 -0.00002 0.00000 -0.00002 1.91855 A12 1.91863 0.00000 0.00002 0.00000 0.00002 1.91865 A13 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90256 0.00000 0.00002 -0.00001 0.00002 1.90258 A15 1.91864 0.00000 -0.00002 0.00000 -0.00002 1.91862 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91863 0.00000 0.00002 0.00000 0.00002 1.91865 A18 1.91857 0.00000 -0.00002 0.00000 -0.00002 1.91855 A19 1.90257 0.00000 0.00000 0.00000 0.00000 1.90258 A20 1.90257 0.00000 0.00000 0.00000 0.00000 1.90258 A21 1.91864 0.00000 0.00002 0.00000 0.00002 1.91866 A22 1.90260 0.00000 0.00002 -0.00001 0.00001 1.90262 A23 1.91860 0.00000 -0.00002 0.00000 -0.00002 1.91858 A24 1.91861 0.00000 -0.00002 0.00000 -0.00002 1.91859 A25 1.91057 0.00000 -0.00003 0.00000 -0.00003 1.91054 A26 1.91057 0.00000 -0.00003 0.00000 -0.00003 1.91054 A27 1.91067 0.00000 -0.00003 0.00000 -0.00003 1.91064 A28 1.91060 0.00000 0.00003 0.00000 0.00003 1.91063 A29 1.91069 0.00000 0.00003 0.00000 0.00003 1.91073 A30 1.91069 0.00000 0.00003 0.00000 0.00003 1.91073 D1 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04722 D2 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D3 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D4 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D5 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04732 D9 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D10 -1.04761 0.00000 -0.00001 0.00000 -0.00001 -1.04762 D11 3.14131 0.00000 0.00003 0.00000 0.00003 3.14134 D12 1.04683 0.00000 -0.00005 0.00000 -0.00005 1.04678 D13 1.04675 0.00000 -0.00001 -0.00001 -0.00002 1.04673 D14 -1.04751 0.00000 0.00003 -0.00001 0.00002 -1.04749 D15 3.14119 0.00000 -0.00005 -0.00001 -0.00006 3.14113 D16 3.14113 0.00000 -0.00001 -0.00001 -0.00002 3.14111 D17 1.04687 0.00000 0.00003 -0.00001 0.00002 1.04689 D18 -1.04762 0.00000 -0.00005 -0.00001 -0.00006 -1.04767 D19 1.04721 0.00000 0.00003 0.00001 0.00004 1.04725 D20 3.14147 0.00000 -0.00001 0.00001 0.00000 3.14147 D21 -1.04723 0.00000 0.00007 0.00001 0.00008 -1.04715 D22 -3.14153 0.00000 0.00003 0.00001 0.00004 -3.14149 D23 -1.04726 0.00000 -0.00001 0.00001 0.00000 -1.04726 D24 1.04722 0.00000 0.00007 0.00002 0.00008 1.04730 D25 -1.04715 0.00000 0.00002 0.00002 0.00004 -1.04710 D26 1.04712 0.00000 -0.00002 0.00002 0.00000 1.04712 D27 -3.14159 0.00000 0.00006 0.00002 0.00008 -3.14150 D28 3.14127 0.00000 0.00002 0.00001 0.00002 3.14130 D29 1.04689 0.00000 0.00006 0.00001 0.00007 1.04695 D30 -1.04753 0.00000 -0.00002 0.00001 -0.00002 -1.04755 D31 -1.04753 0.00000 0.00002 0.00001 0.00003 -1.04750 D32 3.14127 0.00000 0.00006 0.00001 0.00007 3.14134 D33 1.04685 0.00000 -0.00002 0.00001 -0.00001 1.04684 D34 1.04688 0.00000 0.00002 0.00000 0.00002 1.04690 D35 -1.04750 0.00000 0.00006 0.00000 0.00006 -1.04744 D36 3.14126 0.00000 -0.00002 0.00000 -0.00002 3.14124 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000173 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-7.418323D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815419 1.575431 0.000049 2 1 0 1.442999 2.603336 0.002079 3 1 0 1.442639 1.063334 -0.891062 4 1 0 1.442716 1.059848 0.889181 5 6 0 4.237170 2.434233 -1.481514 6 6 0 4.237297 2.428676 1.484610 7 6 0 4.237028 -0.137380 -0.003262 8 1 0 3.877066 1.926206 -2.380136 9 1 0 3.876534 3.466317 -1.487213 10 1 0 5.330422 2.438954 -1.488983 11 1 0 3.876956 1.917509 2.381353 12 1 0 5.330551 2.433038 1.492196 13 1 0 3.876975 3.460842 1.494013 14 1 0 5.330287 -0.146301 -0.003632 15 1 0 3.876927 -0.661513 0.886062 16 1 0 3.876349 -0.658367 -0.894198 17 15 0 3.631812 1.575176 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093294 0.000000 3 H 1.093292 1.780255 0.000000 4 H 1.093292 1.780254 1.780246 0.000000 5 C 2.966049 3.168128 3.168186 3.913834 0.000000 6 C 2.966048 3.168045 3.913833 3.168266 2.966129 7 C 2.966129 3.913841 3.168361 3.168279 2.966213 8 H 3.168393 3.472482 2.981329 4.167141 1.093292 9 H 3.167901 2.980741 3.471826 4.166751 1.093292 10 H 3.913839 4.166815 4.167098 4.761498 1.093288 11 H 3.168211 3.472096 4.167039 2.981222 3.913886 12 H 3.913840 4.166835 4.761499 4.167078 3.168349 13 H 3.168078 2.980843 4.166848 3.472206 3.168190 14 H 3.913907 4.761465 4.167080 4.167148 3.168311 15 H 3.168398 4.167093 3.472610 2.981355 3.913928 16 H 3.168117 4.166919 2.981142 3.472071 3.168487 17 P 1.816393 2.418268 2.418346 2.418347 1.816378 6 7 8 9 10 6 C 0.000000 7 C 2.966210 0.000000 8 H 3.913886 3.168199 0.000000 9 H 3.168372 3.913911 1.780240 0.000000 10 H 3.168167 3.168655 1.780255 1.780244 0.000000 11 H 1.093292 3.168376 4.761497 4.167087 4.167010 12 H 1.093288 3.168475 4.167068 3.472565 2.981185 13 H 1.093293 3.913908 4.167030 2.981231 3.472036 14 H 3.168595 1.093296 3.472018 4.167184 2.981579 15 H 3.168184 1.093291 4.167053 4.761451 4.167299 16 H 3.913930 1.093291 2.981280 4.167096 3.472967 17 P 1.816379 1.816354 2.418320 2.418267 2.418340 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 H 1.780239 1.780244 0.000000 14 H 3.472698 2.981692 4.167318 0.000000 15 H 2.981149 3.472271 4.166943 1.780240 0.000000 16 H 4.167058 4.167298 4.761454 1.780241 1.780263 17 P 2.418321 2.418343 2.418266 2.418328 2.418267 16 17 16 H 0.000000 17 P 2.418274 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): 3.3091594 3.3090367 3.3089163 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810794014 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 0.000008 0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011720 A.U. after 6 cycles NFock= 6 Conv=0.18D-09 -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 -0.000000576 0.000001610 0.000000193 2 1 0.000000690 0.000000941 -0.000000076 3 1 -0.000000040 0.000000981 0.000000116 4 1 -0.000000036 0.000001119 -0.000000029 5 6 0.000001802 -0.000001177 0.000000540 6 6 0.000002124 -0.000000735 -0.000000903 7 6 -0.000000360 0.000000395 0.000000176 8 1 0.000000017 -0.000000098 -0.000000017 9 1 0.000000074 -0.000000399 -0.000000514 10 1 0.000000172 -0.000000522 0.000000295 11 1 0.000000523 -0.000000352 0.000000005 12 1 0.000000171 0.000000068 -0.000000642 13 1 -0.000000429 -0.000000520 0.000000738 14 1 -0.000001022 -0.000000681 0.000000663 15 1 -0.000002009 -0.000000430 -0.000000515 16 1 -0.000000987 -0.000000107 -0.000000019 17 15 -0.000000116 -0.000000093 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000927 RMS 0.000000334 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.45D-09 DEPred=-7.42D-10 R= 1.96D+00 Trust test= 1.96D+00 RLast= 2.62D-04 DXMaxT set to 7.21D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02255 0.04452 0.04604 0.04947 0.04947 Eigenvalues --- 0.08487 0.08488 0.08506 0.08507 0.08732 Eigenvalues --- 0.08732 0.08732 0.08732 0.08732 0.08885 Eigenvalues --- 0.12300 0.14673 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16369 0.16370 0.27136 Eigenvalues --- 0.28339 0.31855 0.31856 0.31904 0.31906 Eigenvalues --- 0.31922 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31993 0.37013 0.72200 0.72208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.36175 -0.70469 0.37450 -0.03480 0.00324 Iteration 1 RMS(Cart)= 0.00001303 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 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43249 0.00000 -0.00001 0.00000 -0.00001 3.43248 R5 2.06602 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 2.06601 R8 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00000 0.00000 1.91854 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A9 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A12 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A13 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90258 0.00000 0.00000 0.00000 0.00000 1.90257 A15 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91865 0.00000 0.00000 0.00000 0.00000 1.91866 A18 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A19 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A20 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A21 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A23 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A24 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A25 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 D1 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D2 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D3 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D4 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D5 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D6 -1.04730 0.00000 0.00000 0.00000 0.00000 -1.04730 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 D9 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D10 -1.04762 0.00000 0.00000 0.00000 -0.00001 -1.04763 D11 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D12 1.04678 0.00000 -0.00001 0.00000 -0.00001 1.04677 D13 1.04673 0.00000 -0.00001 -0.00001 -0.00001 1.04672 D14 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04750 D15 3.14113 0.00000 -0.00001 -0.00001 -0.00002 3.14111 D16 3.14111 0.00000 0.00000 -0.00001 -0.00001 3.14110 D17 1.04689 0.00000 0.00000 -0.00001 0.00000 1.04689 D18 -1.04767 0.00000 -0.00001 -0.00001 -0.00001 -1.04769 D19 1.04725 0.00000 0.00001 0.00001 0.00002 1.04727 D20 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D21 -1.04715 0.00000 0.00001 0.00001 0.00003 -1.04713 D22 -3.14149 0.00000 0.00001 0.00001 0.00002 -3.14146 D23 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04725 D24 1.04730 0.00000 0.00001 0.00001 0.00003 1.04733 D25 -1.04710 0.00000 0.00001 0.00002 0.00003 -1.04708 D26 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D27 -3.14150 0.00000 0.00002 0.00002 0.00003 -3.14147 D28 3.14130 0.00000 0.00001 0.00001 0.00001 3.14131 D29 1.04695 0.00000 0.00001 0.00001 0.00002 1.04697 D30 -1.04755 0.00000 0.00000 0.00001 0.00001 -1.04754 D31 -1.04750 0.00000 0.00001 0.00001 0.00002 -1.04748 D32 3.14134 0.00000 0.00001 0.00001 0.00002 3.14137 D33 1.04684 0.00000 0.00000 0.00001 0.00001 1.04685 D34 1.04690 0.00000 0.00000 0.00001 0.00001 1.04691 D35 -1.04744 0.00000 0.00001 0.00001 0.00002 -1.04743 D36 3.14124 0.00000 0.00000 0.00001 0.00001 3.14124 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000048 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-9.323328D-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(5,8) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,13) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(7,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0109 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.924 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0103 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9298 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9299 -DE/DX = 0.0 ! ! A7 A(8,5,9) 109.0097 -DE/DX = 0.0 ! ! A8 A(8,5,10) 109.0114 -DE/DX = 0.0 ! ! A9 A(8,5,17) 109.9289 -DE/DX = 0.0 ! ! A10 A(9,5,10) 109.0103 -DE/DX = 0.0 ! ! A11 A(9,5,17) 109.9249 -DE/DX = 0.0 ! ! A12 A(10,5,17) 109.9306 -DE/DX = 0.0 ! ! A13 A(11,6,12) 109.0114 -DE/DX = 0.0 ! ! A14 A(11,6,13) 109.0096 -DE/DX = 0.0 ! ! A15 A(11,6,17) 109.9289 -DE/DX = 0.0 ! ! A16 A(12,6,13) 109.0103 -DE/DX = 0.0 ! ! A17 A(12,6,17) 109.9307 -DE/DX = 0.0 ! ! A18 A(13,6,17) 109.9248 -DE/DX = 0.0 ! ! A19 A(14,7,15) 109.0096 -DE/DX = 0.0 ! ! A20 A(14,7,16) 109.0096 -DE/DX = 0.0 ! ! A21 A(14,7,17) 109.9309 -DE/DX = 0.0 ! ! A22 A(15,7,16) 109.012 -DE/DX = 0.0 ! ! A23 A(15,7,17) 109.9266 -DE/DX = 0.0 ! ! A24 A(16,7,17) 109.9271 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.466 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4659 -DE/DX = 0.0 ! ! A27 A(1,17,7) 109.4714 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.471 -DE/DX = 0.0 ! ! A29 A(5,17,7) 109.4767 -DE/DX = 0.0 ! ! A30 A(6,17,7) 109.4765 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0014 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 59.9917 -DE/DX = 0.0 ! ! D3 D(2,1,17,7) 179.995 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9976 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 179.9908 -DE/DX = 0.0 ! ! D6 D(3,1,17,7) -60.0059 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9995 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -60.0073 -DE/DX = 0.0 ! ! D9 D(4,1,17,7) 59.996 -DE/DX = 0.0 ! ! D10 D(8,5,17,1) -60.0244 -DE/DX = 0.0 ! ! D11 D(8,5,17,6) 179.9855 -DE/DX = 0.0 ! ! D12 D(8,5,17,7) 59.9759 -DE/DX = 0.0 ! ! D13 D(9,5,17,1) 59.9731 -DE/DX = 0.0 ! ! D14 D(9,5,17,6) -60.0169 -DE/DX = 0.0 ! ! D15 D(9,5,17,7) 179.9734 -DE/DX = 0.0 ! ! D16 D(10,5,17,1) 179.9725 -DE/DX = 0.0 ! ! D17 D(10,5,17,6) 59.9824 -DE/DX = 0.0 ! ! D18 D(10,5,17,7) -60.0272 -DE/DX = 0.0 ! ! D19 D(11,6,17,1) 60.0028 -DE/DX = 0.0 ! ! D20 D(11,6,17,5) 179.9929 -DE/DX = 0.0 ! ! D21 D(11,6,17,7) -59.9973 -DE/DX = 0.0 ! ! D22 D(12,6,17,1) -179.9939 -DE/DX = 0.0 ! ! D23 D(12,6,17,5) -60.0038 -DE/DX = 0.0 ! ! D24 D(12,6,17,7) 60.006 -DE/DX = 0.0 ! ! D25 D(13,6,17,1) -59.9946 -DE/DX = 0.0 ! ! D26 D(13,6,17,5) 59.9956 -DE/DX = 0.0 ! ! D27 D(13,6,17,7) -179.9947 -DE/DX = 0.0 ! ! D28 D(14,7,17,1) 179.983 -DE/DX = 0.0 ! ! D29 D(14,7,17,5) 59.986 -DE/DX = 0.0 ! ! D30 D(14,7,17,6) -60.0202 -DE/DX = 0.0 ! ! D31 D(15,7,17,1) -60.0174 -DE/DX = 0.0 ! ! D32 D(15,7,17,5) 179.9857 -DE/DX = 0.0 ! ! D33 D(15,7,17,6) 59.9794 -DE/DX = 0.0 ! ! D34 D(16,7,17,1) 59.9829 -DE/DX = 0.0 ! ! D35 D(16,7,17,5) -60.0141 -DE/DX = 0.0 ! ! D36 D(16,7,17,6) 179.9797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815419 1.575431 0.000049 2 1 0 1.442999 2.603336 0.002079 3 1 0 1.442639 1.063334 -0.891062 4 1 0 1.442716 1.059848 0.889181 5 6 0 4.237170 2.434233 -1.481514 6 6 0 4.237297 2.428676 1.484610 7 6 0 4.237028 -0.137380 -0.003262 8 1 0 3.877066 1.926206 -2.380136 9 1 0 3.876534 3.466317 -1.487213 10 1 0 5.330422 2.438954 -1.488983 11 1 0 3.876956 1.917509 2.381353 12 1 0 5.330551 2.433038 1.492196 13 1 0 3.876975 3.460842 1.494013 14 1 0 5.330287 -0.146301 -0.003632 15 1 0 3.876927 -0.661513 0.886062 16 1 0 3.876349 -0.658367 -0.894198 17 15 0 3.631812 1.575176 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093294 0.000000 3 H 1.093292 1.780255 0.000000 4 H 1.093292 1.780254 1.780246 0.000000 5 C 2.966049 3.168128 3.168186 3.913834 0.000000 6 C 2.966048 3.168045 3.913833 3.168266 2.966129 7 C 2.966129 3.913841 3.168361 3.168279 2.966213 8 H 3.168393 3.472482 2.981329 4.167141 1.093292 9 H 3.167901 2.980741 3.471826 4.166751 1.093292 10 H 3.913839 4.166815 4.167098 4.761498 1.093288 11 H 3.168211 3.472096 4.167039 2.981222 3.913886 12 H 3.913840 4.166835 4.761499 4.167078 3.168349 13 H 3.168078 2.980843 4.166848 3.472206 3.168190 14 H 3.913907 4.761465 4.167080 4.167148 3.168311 15 H 3.168398 4.167093 3.472610 2.981355 3.913928 16 H 3.168117 4.166919 2.981142 3.472071 3.168487 17 P 1.816393 2.418268 2.418346 2.418347 1.816378 6 7 8 9 10 6 C 0.000000 7 C 2.966210 0.000000 8 H 3.913886 3.168199 0.000000 9 H 3.168372 3.913911 1.780240 0.000000 10 H 3.168167 3.168655 1.780255 1.780244 0.000000 11 H 1.093292 3.168376 4.761497 4.167087 4.167010 12 H 1.093288 3.168475 4.167068 3.472565 2.981185 13 H 1.093293 3.913908 4.167030 2.981231 3.472036 14 H 3.168595 1.093296 3.472018 4.167184 2.981579 15 H 3.168184 1.093291 4.167053 4.761451 4.167299 16 H 3.913930 1.093291 2.981280 4.167096 3.472967 17 P 1.816379 1.816354 2.418320 2.418267 2.418340 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 H 1.780239 1.780244 0.000000 14 H 3.472698 2.981692 4.167318 0.000000 15 H 2.981149 3.472271 4.166943 1.780240 0.000000 16 H 4.167058 4.167298 4.761454 1.780241 1.780263 17 P 2.418321 2.418343 2.418266 2.418328 2.418267 16 17 16 H 0.000000 17 P 2.418274 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): 3.3091594 3.3090367 3.3089163 ********************************************************************** 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 -0.53928 -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 0.43578 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 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75111 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19409 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 2.95828 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 5.135751 0.377512 0.377515 0.377515 -0.032272 -0.032272 2 H 0.377512 0.484065 -0.016360 -0.016360 -0.001796 -0.001796 3 H 0.377515 -0.016360 0.484057 -0.016360 -0.001795 0.001668 4 H 0.377515 -0.016360 -0.016360 0.484057 0.001668 -0.001795 5 C -0.032272 -0.001796 -0.001795 0.001668 5.135742 -0.032266 6 C -0.032272 -0.001796 0.001668 -0.001795 -0.032266 5.135742 7 C -0.032268 0.001668 -0.001795 -0.001794 -0.032262 -0.032262 8 H -0.001794 -0.000137 0.000785 0.000006 0.377515 0.001668 9 H -0.001797 0.000786 -0.000137 0.000006 0.377511 -0.001795 10 H 0.001668 0.000006 0.000006 -0.000029 0.377517 -0.001795 11 H -0.001795 -0.000137 0.000006 0.000785 0.001668 0.377514 12 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.377517 13 H -0.001796 0.000786 0.000006 -0.000137 -0.001796 0.377511 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.001793 15 H -0.001795 0.000006 -0.000137 0.000785 0.001668 -0.001796 16 H -0.001796 0.000006 0.000785 -0.000137 -0.001795 0.001668 17 P 0.345296 -0.021434 -0.021435 -0.021435 0.345291 0.345291 7 8 9 10 11 12 1 C -0.032268 -0.001794 -0.001797 0.001668 -0.001795 0.001668 2 H 0.001668 -0.000137 0.000786 0.000006 -0.000137 0.000006 3 H -0.001795 0.000785 -0.000137 0.000006 0.000006 -0.000029 4 H -0.001794 0.000006 0.000006 -0.000029 0.000785 0.000006 5 C -0.032262 0.377515 0.377511 0.377517 0.001668 -0.001795 6 C -0.032262 0.001668 -0.001795 -0.001795 0.377514 0.377517 7 C 5.135733 -0.001796 0.001668 -0.001793 -0.001795 -0.001794 8 H -0.001796 0.484053 -0.016362 -0.016359 -0.000029 0.000006 9 H 0.001668 -0.016362 0.484061 -0.016361 0.000006 -0.000137 10 H -0.001793 -0.016359 -0.016361 0.484053 0.000006 0.000785 11 H -0.001795 -0.000029 0.000006 0.000006 0.484053 -0.016359 12 H -0.001794 0.000006 -0.000137 0.000785 -0.016359 0.484053 13 H 0.001668 0.000006 0.000785 -0.000137 -0.016362 -0.016361 14 H 0.377515 -0.000137 0.000006 0.000785 -0.000137 0.000784 15 H 0.377514 0.000006 -0.000029 0.000006 0.000785 -0.000137 16 H 0.377514 0.000785 0.000006 -0.000137 0.000006 0.000006 17 P 0.345288 -0.021434 -0.021431 -0.021438 -0.021433 -0.021438 13 14 15 16 17 1 C -0.001796 0.001668 -0.001795 -0.001796 0.345296 2 H 0.000786 -0.000029 0.000006 0.000006 -0.021434 3 H 0.000006 0.000006 -0.000137 0.000785 -0.021435 4 H -0.000137 0.000006 0.000785 -0.000137 -0.021435 5 C -0.001796 -0.001795 0.001668 -0.001795 0.345291 6 C 0.377511 -0.001793 -0.001796 0.001668 0.345291 7 C 0.001668 0.377515 0.377514 0.377514 0.345288 8 H 0.000006 -0.000137 0.000006 0.000785 -0.021434 9 H 0.000785 0.000006 -0.000029 0.000006 -0.021431 10 H -0.000137 0.000785 0.000006 -0.000137 -0.021438 11 H -0.016362 -0.000137 0.000785 0.000006 -0.021433 12 H -0.016361 0.000784 -0.000137 0.000006 -0.021438 13 H 0.484061 0.000006 0.000006 -0.000029 -0.021431 14 H 0.000006 0.484051 -0.016361 -0.016361 -0.021436 15 H 0.000006 -0.016361 0.484051 -0.016359 -0.021433 16 H -0.000029 -0.016361 -0.016359 0.484050 -0.021432 17 P -0.021431 -0.021436 -0.021433 -0.021432 13.150633 Mulliken charges: 1 1 C -0.511008 2 H 0.193212 3 H 0.193216 4 H 0.193216 5 C -0.511010 6 C -0.511010 7 C -0.511008 8 H 0.193220 9 H 0.193217 10 H 0.193219 11 H 0.193219 12 H 0.193219 13 H 0.193217 14 H 0.193224 15 H 0.193222 16 H 0.193223 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068636 5 C 0.068645 6 C 0.068645 7 C 0.068661 17 P 0.725413 Electronic spatial extent (au): = 3401.1995 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 17.4442 Y= 7.5660 Z= -0.0001 Tot= 19.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.0892 YY= -19.3454 ZZ= -31.2639 XY= 27.4779 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2625 YY= -13.1720 ZZ= -25.0905 XY= 27.4779 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.8372 YYY= -130.5900 ZZZ= 0.0122 XYY= -69.1119 XXY= 50.5451 XXZ= -0.0010 XZZ= -112.3968 YZZ= -47.6279 YYZ= -0.0089 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1902.8987 YYYY= -681.1373 ZZZZ= -235.0195 XXXY= -177.7461 XXXZ= 0.0016 YYYX= -474.4327 YYYZ= -0.0403 ZZZX= 0.0758 ZZZY= 0.0179 XXYY= -406.6941 XXZZ= -486.3162 YYZZ= -150.8163 XXYZ= -0.0008 YYXZ= -0.0627 ZZXY= -165.5899 N-N= 2.626810794014D+02 E-N=-1.693579297942D+03 KE= 4.978542909723D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\02- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9\\Optimisation P(CH3)4plus\\1,1\C,1.8154190794,1 .5754306014,0.0000493658\H,1.4429989914,2.6033362362,0.0020786927\H,1. 4426387154,1.0633338091,-0.8910617874\H,1.442715592,1.0598483194,0.889 1807665\C,4.237169548,2.4342328887,-1.48151388\C,4.2372974399,2.428675 6806,1.4846098797\C,4.2370278493,-0.1373797914,-0.0032619661\H,3.87706 58083,1.9262060774,-2.3801356497\H,3.8765343624,3.4663172774,-1.487212 6421\H,5.3304221578,2.4389544327,-1.4889831279\H,3.876955715,1.9175086 141,2.3813534045\H,5.3305509074,2.4330380456,1.4921964559\H,3.87697521 29,3.4608424716,1.4940134988\H,5.3302872024,-0.1463007209,-0.003631509 5\H,3.876926673,-0.6615125875,0.8860618528\H,3.8763488633,-0.658367407 8,-0.8941981268\P,3.6318121222,1.5751756036,-0.0000304872\\Version=ES6 4L-G09RevD.01\HF=-500.8270117\RMSD=1.823e-10\RMSF=7.380e-07\Dipole=0.0 000845,-0.0000517,-0.0000003\Quadrupole=28.4472697,-9.7930779,-18.6541 918,20.4291625,-0.0003826,-0.0001654\PG=C01 [X(C4H12P1)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 20 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:11:41 2014.