Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86615/Gau-26058.inp" -scrdir="/home/scan-user-1/run/86615/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26059. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363810.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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; -------------------- P(CH3)4 Optimization -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.24357 1.78785 1.20025 H -1.59862 2.79722 1.19927 H -1.60184 1.28458 2.0739 H -0.17357 1.78614 1.20123 C -1.24359 -0.29104 0. H -1.59992 -0.79532 0.87386 H -1.60061 -0.79556 -0.87344 H -0.17359 -0.29106 -0.00042 C -3.20358 1.09491 0. H -3.56023 2.10372 0.00029 H -3.56025 0.59076 -0.8738 H -3.56025 0.59026 0.87351 P -1.73358 1.09489 0. C -1.1269 1.95284 -1.48602 H -0.0569 1.95304 -1.4859 H -1.48337 1.44829 -2.35968 H -1.48376 2.96158 -1.48615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.82 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4713 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4712 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,13,14) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,13,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,13,14) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.976 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -60.0239 estimate D2E/DX2 ! ! D12 D(6,5,13,14) 179.9761 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9761 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 59.9761 estimate D2E/DX2 ! ! D15 D(7,5,13,14) -60.0239 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0239 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 179.9761 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 59.9761 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 59.9834 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 179.9834 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.0166 estimate D2E/DX2 ! ! D22 D(11,9,13,1) 179.9834 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -60.0166 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 59.9834 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -60.0166 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 59.9834 estimate D2E/DX2 ! ! D27 D(12,9,13,14) 179.9834 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 59.9857 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 179.9857 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -60.0143 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -60.0143 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 59.9857 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 179.9857 estimate D2E/DX2 ! ! D34 D(9,13,14,15) 179.9857 estimate D2E/DX2 ! ! D35 D(9,13,14,16) -60.0143 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 59.9857 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 -1.243568 1.787849 1.200250 2 1 0 -1.598625 2.797222 1.199273 3 1 0 -1.601837 1.284580 2.073900 4 1 0 -0.173570 1.786142 1.201229 5 6 0 -1.243594 -0.291045 0.000000 6 1 0 -1.599922 -0.795321 0.873862 7 1 0 -1.600611 -0.795565 -0.873441 8 1 0 -0.173594 -0.291058 -0.000422 9 6 0 -3.203577 1.094909 0.000000 10 1 0 -3.560231 2.103719 0.000292 11 1 0 -3.560249 0.590763 -0.873797 12 1 0 -3.560250 0.590257 0.873505 13 15 0 -1.733577 1.094890 0.000000 14 6 0 -1.126900 1.952839 -1.486024 15 1 0 -0.056900 1.953044 -1.485898 16 1 0 -1.483367 1.448295 -2.359675 17 1 0 -1.483759 2.961576 -1.486150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 3.331920 2.629067 2.627281 0.000000 6 H 2.627981 3.607251 2.401267 2.967423 1.070000 7 H 3.331921 4.147802 3.607468 3.606370 1.070000 8 H 2.628367 3.606584 2.970745 2.399734 1.070000 9 C 2.400500 2.629068 2.627281 3.331921 2.400500 10 H 2.628041 2.401333 2.967514 3.607294 3.331921 11 H 3.331921 3.607499 3.606339 4.147802 2.628308 12 H 2.628308 2.970655 2.399669 3.606542 2.628041 13 P 1.470000 2.086720 2.086720 2.086720 1.470000 14 C 2.693864 2.854177 3.653108 2.856213 2.693863 15 H 2.941235 3.209313 3.937745 2.694832 2.941440 16 H 3.584113 3.807755 4.438178 3.809166 2.941234 17 H 2.941441 2.692899 3.937032 3.212515 3.584113 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628367 2.627982 3.331922 0.000000 10 H 3.606989 3.606850 4.147803 1.070000 0.000000 11 H 2.969584 2.400435 3.606914 1.070000 1.747303 12 H 2.400565 2.968587 3.606924 1.070000 1.747303 13 P 2.086720 2.086720 2.086720 1.470000 2.086720 14 C 3.653108 2.855413 2.854975 2.693863 2.855346 15 H 3.937372 3.211385 2.693743 3.584113 3.808516 16 H 3.937405 2.693983 3.210441 2.941440 3.211291 17 H 4.438179 3.808566 3.808353 2.941235 2.693913 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 P 2.086720 2.086720 0.000000 14 C 2.855042 3.653108 1.820000 0.000000 15 H 3.808403 4.438179 2.399076 1.070000 0.000000 16 H 2.693814 3.937401 2.399076 1.070000 1.747303 17 H 3.210536 3.937377 2.399076 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8474543 4.1422010 4.1422003 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 299.1197325944 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= 9.67D-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=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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.561701437 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26627 -10.35307 -10.34868 -10.34867 -10.34866 Alpha occ. eigenvalues -- -6.76868 -4.92804 -4.92803 -4.92678 -1.10503 Alpha occ. eigenvalues -- -0.94640 -0.94639 -0.89739 -0.73156 -0.70525 Alpha occ. eigenvalues -- -0.68474 -0.68472 -0.63460 -0.63458 -0.58854 Alpha occ. eigenvalues -- -0.58122 -0.58122 -0.56574 -0.56574 -0.52675 Alpha virt. eigenvalues -- -0.11595 -0.10958 -0.07319 -0.07315 -0.05483 Alpha virt. eigenvalues -- -0.05479 -0.02940 -0.02709 -0.02705 0.03012 Alpha virt. eigenvalues -- 0.03615 0.03621 0.04124 0.05072 0.05082 Alpha virt. eigenvalues -- 0.14423 0.20000 0.21302 0.21302 0.28066 Alpha virt. eigenvalues -- 0.28067 0.34298 0.42182 0.42187 0.43237 Alpha virt. eigenvalues -- 0.49251 0.49256 0.50793 0.52932 0.52933 Alpha virt. eigenvalues -- 0.56289 0.62000 0.62002 0.62271 0.67452 Alpha virt. eigenvalues -- 0.67454 0.67468 0.69416 0.70992 0.70998 Alpha virt. eigenvalues -- 0.72351 0.78682 0.78933 0.78933 0.79779 Alpha virt. eigenvalues -- 0.79779 0.91714 1.15330 1.17301 1.17303 Alpha virt. eigenvalues -- 1.21134 1.26183 1.26191 1.27929 1.28728 Alpha virt. eigenvalues -- 1.28739 1.40880 1.40883 1.62171 1.62171 Alpha virt. eigenvalues -- 1.69803 1.82712 1.82714 1.83292 1.84702 Alpha virt. eigenvalues -- 1.86348 1.89449 1.89453 1.92490 1.93670 Alpha virt. eigenvalues -- 1.93671 1.94337 1.96094 1.96094 2.11907 Alpha virt. eigenvalues -- 2.16467 2.16475 2.20358 2.21033 2.21039 Alpha virt. eigenvalues -- 2.32183 2.32637 2.32641 2.37079 2.37083 Alpha virt. eigenvalues -- 2.49849 2.49854 2.51509 2.52024 2.67494 Alpha virt. eigenvalues -- 2.67498 2.69075 2.70421 2.70421 2.76706 Alpha virt. eigenvalues -- 2.76709 2.77003 2.99514 3.08243 3.08243 Alpha virt. eigenvalues -- 3.08559 3.23206 3.24732 3.24733 3.25078 Alpha virt. eigenvalues -- 3.28607 3.28607 3.35722 3.35725 3.45826 Alpha virt. eigenvalues -- 4.34017 4.38396 4.38397 4.42260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115646 0.386346 0.372770 0.386392 -0.082551 -0.011726 2 H 0.386346 0.471634 -0.010873 -0.007314 0.006683 0.000089 3 H 0.372770 -0.010873 0.475525 -0.010880 -0.011735 0.001541 4 H 0.386392 -0.007314 -0.010880 0.471749 -0.006852 -0.000705 5 C -0.082551 0.006683 -0.011735 -0.006852 5.115712 0.372745 6 H -0.011726 0.000089 0.001541 -0.000705 0.372745 0.475462 7 H 0.006686 -0.000184 0.000087 0.000223 0.386360 -0.010871 8 H -0.006864 0.000221 -0.000697 0.002012 0.386364 -0.010870 9 C -0.082529 -0.006855 -0.011739 0.006687 -0.082501 -0.011740 10 H -0.006846 0.002003 -0.000705 0.000222 0.006684 0.000088 11 H 0.006684 0.000220 0.000090 -0.000184 -0.006866 -0.000699 12 H -0.011744 -0.000697 0.001553 0.000088 -0.011732 0.001546 13 P 0.407014 -0.036750 -0.012671 -0.036860 0.407132 -0.012652 14 C -0.059483 -0.007144 0.003854 -0.007118 -0.059512 0.003854 15 H -0.002913 -0.000167 -0.000045 0.000619 -0.002917 -0.000045 16 H 0.003114 0.000175 -0.000082 0.000174 -0.002913 -0.000045 17 H -0.002919 0.000626 -0.000045 -0.000164 0.003115 -0.000082 7 8 9 10 11 12 1 C 0.006686 -0.006864 -0.082529 -0.006846 0.006684 -0.011744 2 H -0.000184 0.000221 -0.006855 0.002003 0.000220 -0.000697 3 H 0.000087 -0.000697 -0.011739 -0.000705 0.000090 0.001553 4 H 0.000223 0.002012 0.006687 0.000222 -0.000184 0.000088 5 C 0.386360 0.386364 -0.082501 0.006684 -0.006866 -0.011732 6 H -0.010871 -0.010870 -0.011740 0.000088 -0.000699 0.001546 7 H 0.471688 -0.007317 -0.006846 0.000222 0.002007 -0.000702 8 H -0.007317 0.471654 0.006685 -0.000184 0.000221 0.000089 9 C -0.006846 0.006685 5.115688 0.386352 0.386372 0.372803 10 H 0.000222 -0.000184 0.386352 0.471707 -0.007318 -0.010879 11 H 0.002007 0.000221 0.386372 -0.007318 0.471687 -0.010873 12 H -0.000702 0.000089 0.372803 -0.010879 -0.010873 0.475532 13 P -0.036818 -0.036794 0.406895 -0.036779 -0.036797 -0.012715 14 C -0.007133 -0.007133 -0.059482 -0.007133 -0.007129 0.003854 15 H -0.000165 0.000623 0.003115 0.000174 0.000175 -0.000082 16 H 0.000622 -0.000166 -0.002919 -0.000165 0.000622 -0.000045 17 H 0.000174 0.000175 -0.002913 0.000623 -0.000165 -0.000045 13 14 15 16 17 1 C 0.407014 -0.059483 -0.002913 0.003114 -0.002919 2 H -0.036750 -0.007144 -0.000167 0.000175 0.000626 3 H -0.012671 0.003854 -0.000045 -0.000082 -0.000045 4 H -0.036860 -0.007118 0.000619 0.000174 -0.000164 5 C 0.407132 -0.059512 -0.002917 -0.002913 0.003115 6 H -0.012652 0.003854 -0.000045 -0.000045 -0.000082 7 H -0.036818 -0.007133 -0.000165 0.000622 0.000174 8 H -0.036794 -0.007133 0.000623 -0.000166 0.000175 9 C 0.406895 -0.059482 0.003115 -0.002919 -0.002913 10 H -0.036779 -0.007133 0.000174 -0.000165 0.000623 11 H -0.036797 -0.007129 0.000175 0.000622 -0.000165 12 H -0.012715 0.003854 -0.000082 -0.000045 -0.000045 13 P 13.297369 0.424001 -0.018454 -0.018457 -0.018479 14 C 0.424001 5.140842 0.377224 0.377228 0.377229 15 H -0.018454 0.377224 0.493768 -0.015862 -0.015866 16 H -0.018457 0.377228 -0.015862 0.493754 -0.015862 17 H -0.018479 0.377229 -0.015866 -0.015862 0.493788 Mulliken charges: 1 1 C -0.417078 2 H 0.201986 3 H 0.204049 4 H 0.201909 5 C -0.417217 6 H 0.204108 7 H 0.201964 8 H 0.201979 9 C -0.417074 10 H 0.201933 11 H 0.201952 12 H 0.204046 13 P 0.371812 14 C -0.486821 15 H 0.180816 16 H 0.180825 17 H 0.180809 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190867 5 C 0.190834 9 C 0.190858 13 P 0.371812 14 C 0.055629 Electronic spatial extent (au): = 1231.6133 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4569 Y= 5.0748 Z= 0.3190 Tot= 9.8678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0076 YY= -26.4866 ZZ= -31.6335 XY= -8.8668 XZ= -0.6804 YZ= 0.1692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0350 YY= -1.4440 ZZ= -6.5910 XY= -8.8668 XZ= -0.6804 YZ= 0.1692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 138.4516 YYY= -101.8262 ZZZ= 6.1958 XYY= 44.1551 XXY= -20.7783 XXZ= 3.7322 XZZ= 53.5033 YZZ= -36.5214 YYZ= 2.0521 XYZ= -0.8074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.5181 YYYY= -421.4640 ZZZZ= -207.3552 XXXY= 156.1574 XXXZ= -7.8982 YYYX= 163.8670 YYYZ= 16.2990 ZZZX= -4.4229 ZZZY= 15.7296 XXYY= -177.6964 XXZZ= -157.1177 YYZZ= -107.2673 XXYZ= 8.0241 YYXZ= -2.4205 ZZXY= 63.9372 N-N= 2.991197325944D+02 E-N=-1.768373377881D+03 KE= 5.009876198079D+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 0.108601728 0.153506565 0.241007243 2 1 0.000310096 0.018356686 0.010510861 3 1 -0.001185607 -0.001618283 0.019868626 4 1 0.017217215 0.006442454 0.010541998 5 6 0.108580482 -0.285494843 -0.012527227 6 1 -0.001157331 -0.016467553 0.011330994 7 1 0.000303051 -0.018309881 -0.010605933 8 1 0.017175704 -0.012378185 -0.000218457 9 6 -0.305538907 0.007303310 -0.012514838 10 1 -0.017207208 0.012067179 -0.000247229 11 1 -0.017306691 -0.005836902 -0.010616694 12 1 -0.014993821 -0.006594390 0.011350942 13 15 0.102630616 0.145367559 -0.251514477 14 6 -0.005094816 -0.007290433 0.012572547 15 1 0.016531720 0.001170608 -0.002043342 16 1 -0.004412579 -0.006221734 -0.014862790 17 1 -0.004453650 0.015997843 -0.002032223 ------------------------------------------------------------------- Cartesian Forces: Max 0.305538907 RMS 0.086357438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.355259722 RMS 0.068499754 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.05530 0.05530 0.05530 0.06152 Eigenvalues --- 0.06152 0.07567 0.07567 0.09070 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 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 0.16241 0.16241 0.24602 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-3.25986125D-01 EMin= 8.99690569D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.07171293 RMS(Int)= 0.00017270 Iteration 2 RMS(Cart)= 0.00016746 RMS(Int)= 0.00004590 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01721 0.00000 0.01396 0.01396 2.03596 R2 2.02201 0.01738 0.00000 0.01410 0.01410 2.03611 R3 2.02201 0.01721 0.00000 0.01397 0.01397 2.03597 R4 2.77790 0.35513 0.00000 0.16745 0.16745 2.94535 R5 2.02201 0.01740 0.00000 0.01412 0.01412 2.03612 R6 2.02201 0.01719 0.00000 0.01394 0.01394 2.03595 R7 2.02201 0.01718 0.00000 0.01393 0.01393 2.03594 R8 2.77790 0.35526 0.00000 0.16751 0.16751 2.94541 R9 2.02201 0.01711 0.00000 0.01388 0.01388 2.03589 R10 2.02201 0.01719 0.00000 0.01395 0.01395 2.03595 R11 2.02201 0.01737 0.00000 0.01409 0.01409 2.03610 R12 2.77790 0.35505 0.00000 0.16741 0.16741 2.94531 R13 3.43930 0.00778 0.00000 0.00770 0.00770 3.44700 R14 2.02201 0.01653 0.00000 0.01341 0.01341 2.03542 R15 2.02201 0.01654 0.00000 0.01342 0.01342 2.03542 R16 2.02201 0.01657 0.00000 0.01344 0.01344 2.03545 A1 1.91063 -0.01110 0.00000 -0.01297 -0.01305 1.89758 A2 1.91063 -0.01267 0.00000 -0.01471 -0.01483 1.89580 A3 1.91063 0.01300 0.00000 0.01516 0.01506 1.92569 A4 1.91063 -0.01110 0.00000 -0.01297 -0.01305 1.89759 A5 1.91063 0.00878 0.00000 0.01020 0.01012 1.92076 A6 1.91063 0.01309 0.00000 0.01528 0.01517 1.92581 A7 1.91063 -0.01116 0.00000 -0.01305 -0.01312 1.89751 A8 1.91063 -0.01118 0.00000 -0.01306 -0.01314 1.89749 A9 1.91063 0.00886 0.00000 0.01029 0.01021 1.92085 A10 1.91063 -0.01266 0.00000 -0.01470 -0.01482 1.89581 A11 1.91063 0.01304 0.00000 0.01522 0.01511 1.92574 A12 1.91063 0.01310 0.00000 0.01529 0.01519 1.92582 A13 1.91063 -0.01255 0.00000 -0.01456 -0.01468 1.89595 A14 1.91063 -0.01101 0.00000 -0.01286 -0.01294 1.89770 A15 1.91063 0.01290 0.00000 0.01505 0.01495 1.92558 A16 1.91063 -0.01106 0.00000 -0.01293 -0.01301 1.89763 A17 1.91063 0.01302 0.00000 0.01519 0.01509 1.92572 A18 1.91063 0.00870 0.00000 0.01011 0.01003 1.92066 A19 1.91063 0.00311 0.00000 0.00423 0.00420 1.91484 A20 1.91063 0.00307 0.00000 0.00417 0.00414 1.91477 A21 1.91063 -0.00309 0.00000 -0.00420 -0.00418 1.90645 A22 1.91063 0.00306 0.00000 0.00416 0.00413 1.91476 A23 1.91063 -0.00307 0.00000 -0.00417 -0.00416 1.90647 A24 1.91063 -0.00308 0.00000 -0.00419 -0.00418 1.90645 A25 1.91063 0.00239 0.00000 0.00279 0.00279 1.91342 A26 1.91063 0.00238 0.00000 0.00277 0.00277 1.91340 A27 1.91063 0.00234 0.00000 0.00272 0.00272 1.91335 A28 1.91063 -0.00238 0.00000 -0.00277 -0.00278 1.90786 A29 1.91063 -0.00236 0.00000 -0.00274 -0.00275 1.90789 A30 1.91063 -0.00238 0.00000 -0.00278 -0.00278 1.90785 D1 3.13965 -0.00350 0.00000 -0.00476 -0.00476 3.13490 D2 -1.04914 0.00402 0.00000 0.00547 0.00549 -1.04365 D3 1.04526 0.00024 0.00000 0.00032 0.00034 1.04559 D4 -1.04914 -0.00376 0.00000 -0.00512 -0.00512 -1.05426 D5 1.04526 0.00376 0.00000 0.00512 0.00513 1.05038 D6 3.13965 -0.00002 0.00000 -0.00003 -0.00003 3.13962 D7 1.04526 -0.00397 0.00000 -0.00539 -0.00541 1.03985 D8 3.13965 0.00356 0.00000 0.00484 0.00483 -3.13870 D9 -1.04914 -0.00023 0.00000 -0.00031 -0.00032 -1.04946 D10 1.04678 0.00379 0.00000 0.00515 0.00516 1.05194 D11 -1.04762 -0.00374 0.00000 -0.00509 -0.00509 -1.05271 D12 3.14117 0.00004 0.00000 0.00005 0.00005 3.14123 D13 3.14117 0.00353 0.00000 0.00480 0.00479 -3.13722 D14 1.04678 -0.00401 0.00000 -0.00544 -0.00546 1.04132 D15 -1.04762 -0.00023 0.00000 -0.00030 -0.00031 -1.04793 D16 -1.04762 0.00403 0.00000 0.00548 0.00550 -1.04212 D17 3.14117 -0.00350 0.00000 -0.00476 -0.00475 3.13642 D18 1.04678 0.00028 0.00000 0.00038 0.00039 1.04717 D19 1.04691 -0.00404 0.00000 -0.00550 -0.00551 1.04139 D20 3.14130 0.00352 0.00000 0.00479 0.00478 -3.13710 D21 -1.04749 -0.00025 0.00000 -0.00034 -0.00036 -1.04784 D22 3.14130 -0.00354 0.00000 -0.00481 -0.00481 3.13650 D23 -1.04749 0.00402 0.00000 0.00547 0.00549 -1.04200 D24 1.04691 0.00025 0.00000 0.00034 0.00035 1.04726 D25 -1.04749 -0.00379 0.00000 -0.00515 -0.00516 -1.05265 D26 1.04691 0.00377 0.00000 0.00513 0.00513 1.05204 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D28 1.04695 0.00002 0.00000 0.00003 0.00003 1.04698 D29 3.14134 0.00003 0.00000 0.00004 0.00004 3.14139 D30 -1.04745 0.00001 0.00000 0.00001 0.00001 -1.04744 D31 -1.04745 -0.00002 0.00000 -0.00003 -0.00003 -1.04748 D32 1.04695 -0.00001 0.00000 -0.00002 -0.00002 1.04693 D33 3.14134 -0.00004 0.00000 -0.00005 -0.00005 3.14129 D34 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D35 -1.04745 0.00001 0.00000 0.00001 0.00001 -1.04744 D36 1.04695 -0.00001 0.00000 -0.00002 -0.00002 1.04693 Item Value Threshold Converged? Maximum Force 0.355260 0.000450 NO RMS Force 0.068500 0.000300 NO Maximum Displacement 0.188495 0.001800 NO RMS Displacement 0.071749 0.001200 NO Predicted change in Energy=-1.471043D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205283 1.842064 1.254844 2 1 0 -1.555388 2.860924 1.265443 3 1 0 -1.558760 1.345624 2.143396 4 1 0 -0.127986 1.848328 1.267530 5 6 0 -1.205312 -0.365458 -0.019630 6 1 0 -1.556831 -0.886130 0.855742 7 1 0 -1.557328 -0.884796 -0.895482 8 1 0 -0.128032 -0.379610 -0.021020 9 6 0 -3.286444 1.106240 -0.019619 10 1 0 -3.658579 2.117274 -0.020310 11 1 0 -3.658748 0.601859 -0.895824 12 1 0 -3.659997 0.600669 0.855466 13 15 0 -1.727866 1.102970 -0.013983 14 6 0 -1.119840 1.962849 -1.503334 15 1 0 -0.042747 1.964563 -1.505812 16 1 0 -1.477277 1.456957 -2.384501 17 1 0 -1.477711 2.978769 -1.506003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077386 0.000000 3 H 1.077461 1.751270 0.000000 4 H 1.077390 1.750095 1.751275 0.000000 5 C 2.549007 3.490488 2.780541 2.778176 0.000000 6 H 2.779553 3.769386 2.576584 3.112624 1.077470 7 H 3.490503 4.324352 3.769557 3.767175 1.077379 8 H 2.779233 3.767412 3.115784 2.573726 1.077374 9 C 2.548906 2.779722 2.778638 3.490459 2.548922 10 H 2.778565 2.574799 3.112284 3.767752 3.490340 11 H 3.490412 3.768099 3.768288 4.324357 2.778986 12 H 2.779602 3.115480 2.574669 3.768494 2.779329 13 P 1.558613 2.181073 2.177559 2.181158 1.558645 14 C 2.762143 2.943189 3.724548 2.945263 2.762191 15 H 2.997952 3.281980 3.999762 2.777085 2.998215 16 H 3.669758 3.911433 4.529998 3.912939 2.997962 17 H 2.998098 2.775038 3.998981 3.285140 3.669790 6 7 8 9 10 6 H 0.000000 7 H 1.751225 0.000000 8 H 1.751211 1.750081 0.000000 9 C 2.779813 2.778706 3.490461 0.000000 10 H 3.768985 3.767440 4.324256 1.077345 0.000000 11 H 3.114506 2.574122 3.767561 1.077380 1.750145 12 H 2.575632 3.113462 3.768813 1.077459 1.751306 13 P 2.177658 2.181132 2.181183 1.558592 2.180942 14 C 3.724632 2.944481 2.944155 2.762130 2.944215 15 H 3.999480 3.284099 2.776153 3.669749 3.912068 16 H 3.999445 2.776219 3.283212 2.998125 3.283823 17 H 4.530071 3.912315 3.912226 2.997869 2.775904 11 12 13 14 15 11 H 0.000000 12 H 1.751291 0.000000 13 P 2.181069 2.177471 0.000000 14 C 2.944048 3.724496 1.824076 0.000000 15 H 3.912097 4.529938 2.409880 1.077097 0.000000 16 H 2.775998 3.999360 2.409866 1.077100 1.757167 17 H 3.283130 3.999283 2.409839 1.077112 1.757195 16 17 16 H 0.000000 17 H 1.757176 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): 4.3426979 3.8978695 3.8976686 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 288.0501424853 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= 1.42D-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= 0.003102 0.004401 -0.007613 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.704945848 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 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 0.061642484 0.087110476 0.137377883 2 1 -0.000528623 0.012324970 0.006153270 3 1 -0.001257882 -0.001740480 0.013522864 4 1 0.011787089 0.003659314 0.006137557 5 6 0.061602920 -0.162542533 -0.006787380 6 1 -0.001249870 -0.010913589 0.008292351 7 1 -0.000540498 -0.011486662 -0.007607023 8 1 0.011793705 -0.007150198 -0.000012162 9 6 -0.173929766 0.003969399 -0.006802553 10 1 -0.010566710 0.008721211 -0.000027463 11 1 -0.010599803 -0.004351514 -0.007590497 12 1 -0.009761190 -0.004821056 0.008292270 13 15 0.060755990 0.085981719 -0.148805188 14 6 -0.004236071 -0.006098830 0.010490438 15 1 0.011202285 0.000776806 -0.001301858 16 1 -0.003046866 -0.004269164 -0.010028670 17 1 -0.003067194 0.010830131 -0.001303838 ------------------------------------------------------------------- Cartesian Forces: Max 0.173929766 RMS 0.049766739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.205002818 RMS 0.039597890 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= -1.43D-01 DEPred=-1.47D-01 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0235D-01 Trust test= 9.74D-01 RLast= 3.01D-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)= 0.09416282 RMS(Int)= 0.02581800 Iteration 2 RMS(Cart)= 0.04979542 RMS(Int)= 0.00025663 Iteration 3 RMS(Cart)= 0.00001515 RMS(Int)= 0.00025624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03596 0.01189 0.02792 0.00000 0.02792 2.06388 R2 2.03611 0.01237 0.02820 0.00000 0.02820 2.06431 R3 2.03597 0.01188 0.02793 0.00000 0.02793 2.06390 R4 2.94535 0.20493 0.33491 0.00000 0.33491 3.28026 R5 2.03612 0.01242 0.02823 0.00000 0.02823 2.06435 R6 2.03595 0.01190 0.02789 0.00000 0.02789 2.06384 R7 2.03594 0.01188 0.02787 0.00000 0.02787 2.06381 R8 2.94541 0.20500 0.33503 0.00000 0.33503 3.28044 R9 2.03589 0.01184 0.02776 0.00000 0.02776 2.06365 R10 2.03595 0.01187 0.02789 0.00000 0.02789 2.06384 R11 2.03610 0.01238 0.02819 0.00000 0.02819 2.06429 R12 2.94531 0.20489 0.33483 0.00000 0.33483 3.28014 R13 3.44700 0.00262 0.01541 0.00000 0.01541 3.46241 R14 2.03542 0.01121 0.02682 0.00000 0.02682 2.06224 R15 2.03542 0.01122 0.02683 0.00000 0.02683 2.06226 R16 2.03545 0.01123 0.02688 0.00000 0.02688 2.06233 A1 1.89758 -0.00652 -0.02610 0.00000 -0.02652 1.87107 A2 1.89580 -0.00718 -0.02966 0.00000 -0.03034 1.86546 A3 1.92569 0.00717 0.03012 0.00000 0.02953 1.95522 A4 1.89759 -0.00650 -0.02610 0.00000 -0.02652 1.87107 A5 1.92076 0.00527 0.02025 0.00000 0.01979 1.94055 A6 1.92581 0.00720 0.03035 0.00000 0.02975 1.95556 A7 1.89751 -0.00654 -0.02625 0.00000 -0.02667 1.87084 A8 1.89749 -0.00655 -0.02628 0.00000 -0.02670 1.87079 A9 1.92085 0.00534 0.02043 0.00000 0.01997 1.94082 A10 1.89581 -0.00715 -0.02964 0.00000 -0.03033 1.86549 A11 1.92574 0.00715 0.03022 0.00000 0.02962 1.95537 A12 1.92582 0.00721 0.03037 0.00000 0.02977 1.95559 A13 1.89595 -0.00708 -0.02937 0.00000 -0.03004 1.86591 A14 1.89770 -0.00645 -0.02587 0.00000 -0.02628 1.87141 A15 1.92558 0.00710 0.02989 0.00000 0.02931 1.95489 A16 1.89763 -0.00648 -0.02601 0.00000 -0.02643 1.87120 A17 1.92572 0.00713 0.03018 0.00000 0.02959 1.95531 A18 1.92066 0.00523 0.02006 0.00000 0.01962 1.94028 A19 1.91484 0.00147 0.00841 0.00000 0.00823 1.92307 A20 1.91477 0.00144 0.00828 0.00000 0.00810 1.92287 A21 1.90645 -0.00148 -0.00837 0.00000 -0.00830 1.89815 A22 1.91476 0.00140 0.00826 0.00000 0.00808 1.92284 A23 1.90647 -0.00143 -0.00832 0.00000 -0.00826 1.89822 A24 1.90645 -0.00145 -0.00836 0.00000 -0.00830 1.89816 A25 1.91342 0.00151 0.00558 0.00000 0.00555 1.91897 A26 1.91340 0.00150 0.00554 0.00000 0.00551 1.91891 A27 1.91335 0.00146 0.00544 0.00000 0.00542 1.91877 A28 1.90786 -0.00150 -0.00555 0.00000 -0.00558 1.90228 A29 1.90789 -0.00149 -0.00549 0.00000 -0.00552 1.90237 A30 1.90785 -0.00151 -0.00556 0.00000 -0.00558 1.90227 D1 3.13490 -0.00160 -0.00951 0.00000 -0.00948 3.12542 D2 -1.04365 0.00196 0.01098 0.00000 0.01108 -1.03256 D3 1.04559 0.00016 0.00067 0.00000 0.00074 1.04633 D4 -1.05426 -0.00177 -0.01024 0.00000 -0.01028 -1.06454 D5 1.05038 0.00179 0.01025 0.00000 0.01028 1.06067 D6 3.13962 -0.00001 -0.00006 0.00000 -0.00006 3.13956 D7 1.03985 -0.00190 -0.01082 0.00000 -0.01092 1.02892 D8 -3.13870 0.00166 0.00967 0.00000 0.00964 -3.12906 D9 -1.04946 -0.00014 -0.00064 0.00000 -0.00071 -1.05016 D10 1.05194 0.00181 0.01032 0.00000 0.01035 1.06229 D11 -1.05271 -0.00177 -0.01019 0.00000 -0.01022 -1.06293 D12 3.14123 0.00003 0.00011 0.00000 0.00011 3.14134 D13 -3.13722 0.00164 0.00958 0.00000 0.00955 -3.12767 D14 1.04132 -0.00194 -0.01092 0.00000 -0.01102 1.03029 D15 -1.04793 -0.00015 -0.00063 0.00000 -0.00070 -1.04863 D16 -1.04212 0.00196 0.01100 0.00000 0.01110 -1.03102 D17 3.13642 -0.00162 -0.00951 0.00000 -0.00947 3.12695 D18 1.04717 0.00018 0.00079 0.00000 0.00085 1.04803 D19 1.04139 -0.00197 -0.01103 0.00000 -0.01113 1.03027 D20 -3.13710 0.00163 0.00956 0.00000 0.00952 -3.12758 D21 -1.04784 -0.00016 -0.00071 0.00000 -0.00078 -1.04862 D22 3.13650 -0.00165 -0.00961 0.00000 -0.00958 3.12692 D23 -1.04200 0.00196 0.01097 0.00000 0.01107 -1.03093 D24 1.04726 0.00017 0.00070 0.00000 0.00077 1.04803 D25 -1.05265 -0.00181 -0.01032 0.00000 -0.01035 -1.06299 D26 1.05204 0.00179 0.01027 0.00000 0.01030 1.06234 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D28 1.04698 0.00000 0.00006 0.00000 0.00006 1.04704 D29 3.14139 0.00003 0.00008 0.00000 0.00008 3.14147 D30 -1.04744 0.00000 0.00002 0.00000 0.00002 -1.04742 D31 -1.04748 -0.00003 -0.00006 0.00000 -0.00006 -1.04754 D32 1.04693 -0.00001 -0.00004 0.00000 -0.00004 1.04689 D33 3.14129 -0.00003 -0.00010 0.00000 -0.00010 3.14119 D34 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D35 -1.04744 0.00002 0.00002 0.00000 0.00002 -1.04741 D36 1.04693 0.00000 -0.00004 0.00000 -0.00004 1.04688 Item Value Threshold Converged? Maximum Force 0.205003 0.000450 NO RMS Force 0.039598 0.000300 NO Maximum Displacement 0.377498 0.001800 NO RMS Displacement 0.143704 0.001200 NO Predicted change in Energy=-5.792430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128278 1.951121 1.364025 2 1 0 -1.468114 2.988519 1.397596 3 1 0 -1.471925 1.468686 2.281885 4 1 0 -0.036929 1.973535 1.399942 5 6 0 -1.128317 -0.514595 -0.059431 6 1 0 -1.469969 -1.067801 0.818404 7 1 0 -1.469964 -1.063191 -0.939817 8 1 0 -0.037023 -0.556967 -0.063029 9 6 0 -3.452600 1.129209 -0.059391 10 1 0 -3.855473 2.144210 -0.062313 11 1 0 -3.855941 0.624830 -0.940122 12 1 0 -3.859761 0.622113 0.818310 13 15 0 -1.716960 1.118383 -0.040661 14 6 0 -1.106239 1.982127 -1.536665 15 1 0 -0.014987 1.986905 -1.544433 16 1 0 -1.465566 1.473610 -2.432897 17 1 0 -1.466084 3.012401 -1.544499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092158 0.000000 3 H 1.092384 1.758372 0.000000 4 H 1.092170 1.754562 1.758382 0.000000 5 C 2.847100 3.809224 3.087593 3.084102 0.000000 6 H 3.086801 4.097462 2.928403 3.411967 1.092409 7 H 3.809267 4.677590 4.097532 4.092648 1.092136 8 H 3.085097 4.092910 3.414796 2.922965 1.092122 9 C 2.846775 3.085130 3.085432 3.809115 2.846820 10 H 3.083718 2.922956 3.410703 4.092506 3.808757 11 H 3.808974 4.093124 4.095968 4.677580 3.084451 12 H 3.086271 3.414004 2.925833 4.096179 3.085987 13 P 1.735840 2.372322 2.361561 2.372578 1.735935 14 C 2.900940 3.123086 3.870229 3.125246 2.901090 15 H 3.114454 3.430793 4.126975 2.944487 3.114841 16 H 3.841666 4.119178 4.714788 4.120872 3.114488 17 H 3.114473 2.942192 4.126052 3.433870 3.841772 6 7 8 9 10 6 H 0.000000 7 H 1.758227 0.000000 8 H 1.758184 1.754520 0.000000 9 C 3.086778 3.084252 3.809116 0.000000 10 H 4.096743 4.092443 4.677277 1.092036 0.000000 11 H 3.413249 2.922721 4.092684 1.092139 1.754726 12 H 2.926928 3.412094 4.096377 1.092376 1.758493 13 P 2.361863 2.372500 2.372654 1.735775 2.371925 14 C 3.870492 3.124497 3.124391 2.900900 3.123823 15 H 4.126888 3.433017 2.943863 3.841638 4.119558 16 H 4.126711 2.943580 3.432237 3.114554 3.432350 17 H 4.715016 4.120207 4.120358 3.114195 2.942756 11 12 13 14 15 11 H 0.000000 12 H 1.758438 0.000000 13 P 2.372312 2.361294 0.000000 14 C 3.123936 3.870068 1.832228 0.000000 15 H 4.119875 4.714605 2.431537 1.091291 0.000000 16 H 2.943246 4.126447 2.431497 1.091300 1.776800 17 H 3.431790 4.126261 2.431413 1.091336 1.776886 16 17 16 H 0.000000 17 H 1.776830 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): 3.5381434 3.4605205 3.4599546 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 268.8177790350 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= 2.70D-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= 0.005922 0.008393 -0.014520 Rot= 1.000000 0.000001 0.000001 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.818425447 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0052 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 0.013103577 0.018502313 0.033581406 2 1 -0.001974898 0.001028952 -0.001918400 3 1 -0.001136674 -0.001641492 0.000988540 4 1 0.001628423 -0.001512499 -0.001977305 5 6 0.013097599 -0.038377156 0.000793515 6 1 -0.001152617 -0.000058739 0.001916785 7 1 -0.001989852 0.001162405 -0.001902187 8 1 0.001659597 0.002479919 0.000346393 9 6 -0.040490201 -0.000490719 0.000761535 10 1 0.001702088 0.002374876 0.000356957 11 1 0.001779337 -0.001480329 -0.001871644 12 1 0.000318890 -0.001091174 0.001905553 13 15 0.015059441 0.021421228 -0.037012599 14 6 -0.001888719 -0.002704814 0.004662621 15 1 0.001233072 -0.000037193 0.000157117 16 1 -0.000481267 -0.000688703 -0.000906920 17 1 -0.000467796 0.001113126 0.000118635 ------------------------------------------------------------------- Cartesian Forces: Max 0.040490201 RMS 0.011788686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036670497 RMS 0.007134548 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.05530 0.05530 0.05530 0.06067 Eigenvalues --- 0.06069 0.07693 0.07695 0.08863 0.08864 Eigenvalues --- 0.08866 0.08898 0.08917 0.08918 0.08921 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16206 0.16208 0.16390 0.24615 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37534 0.49894 0.87536 0.87536 RFO step: Lambda=-1.31612737D-03 EMin= 8.99690562D-03 Quartic linear search produced a step of 0.38593. Iteration 1 RMS(Cart)= 0.04820565 RMS(Int)= 0.00009993 Iteration 2 RMS(Cart)= 0.00007366 RMS(Int)= 0.00007748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06388 0.00153 0.01077 0.00047 0.01124 2.07512 R2 2.06431 0.00191 0.01088 0.00145 0.01234 2.07664 R3 2.06390 0.00153 0.01078 0.00049 0.01127 2.07517 R4 3.28026 0.03662 0.12925 0.00645 0.13570 3.41596 R5 2.06435 0.00193 0.01090 0.00149 0.01239 2.07674 R6 2.06384 0.00157 0.01076 0.00060 0.01136 2.07520 R7 2.06381 0.00156 0.01076 0.00055 0.01131 2.07512 R8 3.28044 0.03666 0.12930 0.00649 0.13579 3.41623 R9 2.06365 0.00158 0.01071 0.00067 0.01139 2.07504 R10 2.06384 0.00153 0.01076 0.00048 0.01125 2.07509 R11 2.06429 0.00192 0.01088 0.00146 0.01234 2.07663 R12 3.28014 0.03667 0.12922 0.00654 0.13576 3.41590 R13 3.46241 -0.00492 0.00595 -0.02587 -0.01992 3.44249 R14 2.06224 0.00123 0.01035 -0.00021 0.01014 2.07238 R15 2.06226 0.00123 0.01036 -0.00025 0.01010 2.07236 R16 2.06233 0.00120 0.01037 -0.00035 0.01002 2.07235 A1 1.87107 0.00173 -0.01023 0.01597 0.00564 1.87671 A2 1.86546 0.00283 -0.01171 0.02394 0.01198 1.87745 A3 1.95522 -0.00265 0.01140 -0.02309 -0.01188 1.94334 A4 1.87107 0.00176 -0.01023 0.01604 0.00571 1.87678 A5 1.94055 -0.00046 0.00764 -0.00481 0.00273 1.94328 A6 1.95556 -0.00275 0.01148 -0.02390 -0.01260 1.94295 A7 1.87084 0.00175 -0.01029 0.01601 0.00563 1.87647 A8 1.87079 0.00176 -0.01031 0.01609 0.00569 1.87648 A9 1.94082 -0.00044 0.00771 -0.00473 0.00287 1.94369 A10 1.86549 0.00286 -0.01170 0.02412 0.01217 1.87765 A11 1.95537 -0.00271 0.01143 -0.02349 -0.01224 1.94313 A12 1.95559 -0.00274 0.01149 -0.02383 -0.01252 1.94307 A13 1.86591 0.00283 -0.01159 0.02383 0.01199 1.87789 A14 1.87141 0.00170 -0.01014 0.01558 0.00534 1.87676 A15 1.95489 -0.00264 0.01131 -0.02296 -0.01183 1.94306 A16 1.87120 0.00175 -0.01020 0.01594 0.00565 1.87685 A17 1.95531 -0.00274 0.01142 -0.02374 -0.01250 1.94281 A18 1.94028 -0.00043 0.00757 -0.00457 0.00290 1.94318 A19 1.92307 -0.00032 0.00318 -0.00292 0.00021 1.92327 A20 1.92287 -0.00026 0.00313 -0.00195 0.00113 1.92401 A21 1.89815 0.00029 -0.00320 0.00242 -0.00077 1.89737 A22 1.92284 -0.00031 0.00312 -0.00249 0.00058 1.92342 A23 1.89822 0.00030 -0.00319 0.00232 -0.00085 1.89737 A24 1.89816 0.00032 -0.00320 0.00283 -0.00035 1.89780 A25 1.91897 -0.00018 0.00214 -0.00199 0.00014 1.91912 A26 1.91891 -0.00018 0.00213 -0.00194 0.00018 1.91909 A27 1.91877 -0.00014 0.00209 -0.00159 0.00050 1.91927 A28 1.90228 0.00019 -0.00215 0.00203 -0.00013 1.90215 A29 1.90237 0.00015 -0.00213 0.00164 -0.00049 1.90188 A30 1.90227 0.00017 -0.00215 0.00194 -0.00022 1.90205 D1 3.12542 0.00031 -0.00366 0.00205 -0.00158 3.12384 D2 -1.03256 -0.00046 0.00428 -0.00429 0.00003 -1.03253 D3 1.04633 -0.00005 0.00029 -0.00052 -0.00020 1.04614 D4 -1.06454 0.00040 -0.00397 0.00338 -0.00059 -1.06513 D5 1.06067 -0.00037 0.00397 -0.00295 0.00102 1.06169 D6 3.13956 0.00004 -0.00002 0.00081 0.00079 3.14035 D7 1.02892 0.00046 -0.00422 0.00425 -0.00001 1.02891 D8 -3.12906 -0.00031 0.00372 -0.00208 0.00160 -3.12746 D9 -1.05016 0.00010 -0.00027 0.00168 0.00137 -1.04879 D10 1.06229 -0.00036 0.00400 -0.00289 0.00112 1.06341 D11 -1.06293 0.00038 -0.00394 0.00313 -0.00083 -1.06375 D12 3.14134 -0.00002 0.00004 -0.00026 -0.00022 3.14112 D13 -3.12767 -0.00028 0.00368 -0.00172 0.00193 -3.12574 D14 1.03029 0.00045 -0.00425 0.00430 -0.00001 1.03029 D15 -1.04863 0.00006 -0.00027 0.00091 0.00060 -1.04803 D16 -1.03102 -0.00043 0.00428 -0.00392 0.00041 -1.03061 D17 3.12695 0.00030 -0.00366 0.00209 -0.00153 3.12542 D18 1.04803 -0.00009 0.00033 -0.00129 -0.00093 1.04710 D19 1.03027 0.00046 -0.00429 0.00445 0.00011 1.03038 D20 -3.12758 -0.00031 0.00367 -0.00214 0.00150 -3.12608 D21 -1.04862 0.00007 -0.00030 0.00094 0.00060 -1.04803 D22 3.12692 0.00032 -0.00370 0.00232 -0.00134 3.12558 D23 -1.03093 -0.00045 0.00427 -0.00427 0.00005 -1.03088 D24 1.04803 -0.00007 0.00030 -0.00119 -0.00086 1.04717 D25 -1.06299 0.00039 -0.00399 0.00335 -0.00065 -1.06364 D26 1.06234 -0.00039 0.00398 -0.00324 0.00075 1.06309 D27 3.14130 -0.00001 0.00000 -0.00016 -0.00016 3.14114 D28 1.04704 -0.00004 0.00002 -0.00179 -0.00177 1.04526 D29 3.14147 -0.00004 0.00003 -0.00176 -0.00172 3.13975 D30 -1.04742 -0.00003 0.00001 -0.00157 -0.00157 -1.04899 D31 -1.04754 0.00000 -0.00002 -0.00104 -0.00107 -1.04861 D32 1.04689 0.00000 -0.00001 -0.00101 -0.00102 1.04587 D33 3.14119 0.00001 -0.00004 -0.00082 -0.00086 3.14033 D34 3.14134 0.00000 0.00000 -0.00106 -0.00106 3.14028 D35 -1.04741 0.00001 0.00001 -0.00103 -0.00102 -1.04843 D36 1.04688 0.00001 -0.00002 -0.00084 -0.00086 1.04602 Item Value Threshold Converged? Maximum Force 0.036670 0.000450 NO RMS Force 0.007135 0.000300 NO Maximum Displacement 0.138018 0.001800 NO RMS Displacement 0.048172 0.001200 NO Predicted change in Energy=-1.715477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097885 1.993520 1.408729 2 1 0 -1.445165 3.035034 1.430773 3 1 0 -1.441297 1.510491 2.334126 4 1 0 -0.000110 2.009571 1.431672 5 6 0 -1.098475 -0.574395 -0.073772 6 1 0 -1.440268 -1.134045 0.808095 7 1 0 -1.447848 -1.114528 -0.963787 8 1 0 -0.000746 -0.602809 -0.078170 9 6 0 -3.519627 1.137548 -0.073875 10 1 0 -3.912412 2.162948 -0.077658 11 1 0 -3.911947 0.628516 -0.964254 12 1 0 -3.932797 0.628079 0.807783 13 15 0 -1.712164 1.125921 -0.053301 14 6 0 -1.104520 1.984478 -1.540643 15 1 0 -0.007902 1.990287 -1.547729 16 1 0 -1.464412 1.472882 -2.441410 17 1 0 -1.466554 3.019597 -1.549675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098107 0.000000 3 H 1.098912 1.772087 0.000000 4 H 1.098131 1.771936 1.772152 0.000000 5 C 2.965130 3.925789 3.203474 3.185850 0.000000 6 H 3.203070 4.215326 3.053252 3.513577 1.098963 7 H 3.925719 4.790907 4.215092 4.194540 1.098150 8 H 3.186770 4.194896 3.515735 3.017308 1.098105 9 C 2.965745 3.188700 3.202657 3.926079 2.965253 10 H 3.187416 3.020465 3.514088 4.196154 3.925723 11 H 3.925969 4.196724 4.214416 4.790641 3.186782 12 H 3.203481 3.517081 3.052203 4.214710 3.202571 13 P 1.807650 2.432792 2.433325 2.432511 1.807791 14 C 2.949394 3.170019 3.918153 3.170963 2.949505 15 H 3.150987 3.468241 4.165768 2.979473 3.152696 16 H 3.902433 4.175463 4.775740 4.175282 3.151343 17 H 3.152920 2.980564 4.166767 3.472612 3.902633 6 7 8 9 10 6 H 0.000000 7 H 1.772005 0.000000 8 H 1.771976 1.772083 0.000000 9 C 3.203395 3.186857 3.925733 0.000000 10 H 4.214999 4.195372 4.790672 1.098061 0.000000 11 H 3.515258 3.018276 4.195092 1.098091 1.772155 12 H 3.052504 3.514272 4.214382 1.098904 1.772073 13 P 2.433799 2.432789 2.432710 1.807618 2.432511 14 C 3.918480 3.170880 3.170363 2.949821 3.171189 15 H 4.166897 3.471932 2.980571 3.902771 4.175658 16 H 4.166045 2.979654 3.469253 3.153027 3.472207 17 H 4.776244 4.175477 4.175613 3.152015 2.980420 11 12 13 14 15 11 H 0.000000 12 H 1.772160 0.000000 13 P 2.432343 2.433212 0.000000 14 C 3.170568 3.918428 1.821686 0.000000 15 H 4.175695 4.775861 2.425892 1.096656 0.000000 16 H 2.980834 4.166998 2.425866 1.096647 1.785439 17 H 3.469860 4.166451 2.425998 1.096641 1.785259 16 17 16 H 0.000000 17 H 1.785364 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): 3.3225322 3.3217890 3.2901233 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 262.6171073259 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= 3.33D-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= 0.001479 0.002561 -0.004390 Rot= 1.000000 -0.000001 -0.000005 0.000016 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826053770 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0061 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 0.003058191 0.004319254 0.011393563 2 1 -0.000674525 -0.003031965 -0.002716066 3 1 -0.000266907 -0.000415459 -0.003945038 4 1 -0.002640699 -0.001626944 -0.002748412 5 6 0.003078745 -0.012094107 0.001953252 6 1 -0.000281495 0.003628884 -0.001627085 7 1 -0.000639605 0.003877606 0.001253645 8 1 -0.002636660 0.003214810 0.000036251 9 6 -0.012312682 -0.001151643 0.001957476 10 1 0.003839091 -0.001424762 0.000044930 11 1 0.003873185 0.000671207 0.001247673 12 1 0.003503659 0.000934399 -0.001624908 13 15 0.002679939 0.003947665 -0.006683500 14 6 0.000299854 0.000405043 -0.000730841 15 1 -0.002256121 -0.000067068 0.000138722 16 1 0.000691981 0.000957466 0.001936401 17 1 0.000684050 -0.002144386 0.000113938 ------------------------------------------------------------------- Cartesian Forces: Max 0.012312682 RMS 0.003724533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254250 RMS 0.001777448 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= -7.63D-03 DEPred=-1.72D-03 R= 4.45D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2749D-01 Trust test= 4.45D+00 RLast= 2.42D-01 DXMaxT set to 7.27D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.05530 0.05530 0.05530 0.06065 Eigenvalues --- 0.06066 0.07698 0.07703 0.08887 0.08941 Eigenvalues --- 0.08941 0.08942 0.08943 0.08943 0.08944 Eigenvalues --- 0.15406 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16031 0.16204 0.16206 0.24495 Eigenvalues --- 0.28275 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.38304 0.87536 0.87536 RFO step: Lambda=-1.30407685D-03 EMin= 8.99686133D-03 Quartic linear search produced a step of 0.04271. Iteration 1 RMS(Cart)= 0.01025822 RMS(Int)= 0.00014607 Iteration 2 RMS(Cart)= 0.00014036 RMS(Int)= 0.00007533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07512 -0.00272 0.00048 -0.00702 -0.00654 2.06859 R2 2.07664 -0.00306 0.00053 -0.00797 -0.00744 2.06920 R3 2.07517 -0.00272 0.00048 -0.00701 -0.00653 2.06864 R4 3.41596 0.00106 0.00580 0.00590 0.01169 3.42766 R5 2.07674 -0.00306 0.00053 -0.00798 -0.00745 2.06929 R6 2.07520 -0.00272 0.00049 -0.00701 -0.00653 2.06868 R7 2.07512 -0.00273 0.00048 -0.00703 -0.00655 2.06857 R8 3.41623 0.00111 0.00580 0.00595 0.01175 3.42798 R9 2.07504 -0.00270 0.00049 -0.00696 -0.00647 2.06856 R10 2.07509 -0.00271 0.00048 -0.00699 -0.00651 2.06858 R11 2.07663 -0.00306 0.00053 -0.00796 -0.00744 2.06919 R12 3.41590 0.00107 0.00580 0.00590 0.01170 3.42760 R13 3.44249 -0.00178 -0.00085 -0.00685 -0.00770 3.43478 R14 2.07238 -0.00225 0.00043 -0.00573 -0.00530 2.06708 R15 2.07236 -0.00226 0.00043 -0.00576 -0.00532 2.06704 R16 2.07235 -0.00225 0.00043 -0.00573 -0.00530 2.06705 A1 1.87671 0.00291 0.00024 0.01806 0.01819 1.89490 A2 1.87745 0.00325 0.00051 0.01928 0.01957 1.89702 A3 1.94334 -0.00315 -0.00051 -0.01928 -0.01996 1.92339 A4 1.87678 0.00292 0.00024 0.01804 0.01816 1.89494 A5 1.94328 -0.00217 0.00012 -0.01301 -0.01301 1.93027 A6 1.94295 -0.00320 -0.00054 -0.01964 -0.02036 1.92260 A7 1.87647 0.00292 0.00024 0.01809 0.01821 1.89468 A8 1.87648 0.00294 0.00024 0.01818 0.01831 1.89478 A9 1.94369 -0.00218 0.00012 -0.01305 -0.01305 1.93064 A10 1.87765 0.00325 0.00052 0.01924 0.01954 1.89720 A11 1.94313 -0.00315 -0.00052 -0.01929 -0.01999 1.92314 A12 1.94307 -0.00321 -0.00053 -0.01970 -0.02041 1.92266 A13 1.87789 0.00323 0.00051 0.01911 0.01941 1.89730 A14 1.87676 0.00290 0.00023 0.01794 0.01806 1.89481 A15 1.94306 -0.00313 -0.00051 -0.01918 -0.01986 1.92320 A16 1.87685 0.00292 0.00024 0.01805 0.01817 1.89502 A17 1.94281 -0.00317 -0.00053 -0.01945 -0.02016 1.92265 A18 1.94318 -0.00218 0.00012 -0.01305 -0.01305 1.93013 A19 1.92327 -0.00047 0.00001 -0.00502 -0.00505 1.91823 A20 1.92401 -0.00044 0.00005 -0.00461 -0.00461 1.91940 A21 1.89737 0.00048 -0.00003 0.00501 0.00499 1.90236 A22 1.92342 -0.00045 0.00002 -0.00479 -0.00480 1.91862 A23 1.89737 0.00044 -0.00004 0.00471 0.00469 1.90206 A24 1.89780 0.00048 -0.00002 0.00512 0.00512 1.90292 A25 1.91912 -0.00015 0.00001 -0.00080 -0.00079 1.91833 A26 1.91909 -0.00014 0.00001 -0.00072 -0.00071 1.91838 A27 1.91927 -0.00010 0.00002 -0.00038 -0.00036 1.91891 A28 1.90215 0.00014 -0.00001 0.00061 0.00060 1.90276 A29 1.90188 0.00013 -0.00002 0.00062 0.00059 1.90247 A30 1.90205 0.00013 -0.00001 0.00071 0.00070 1.90275 D1 3.12384 0.00049 -0.00007 0.00524 0.00519 3.12903 D2 -1.03253 -0.00067 0.00000 -0.00714 -0.00711 -1.03964 D3 1.04614 -0.00006 -0.00001 -0.00058 -0.00056 1.04557 D4 -1.06513 0.00059 -0.00003 0.00631 0.00628 -1.05885 D5 1.06169 -0.00058 0.00004 -0.00607 -0.00602 1.05567 D6 3.14035 0.00004 0.00003 0.00049 0.00053 3.14088 D7 1.02891 0.00066 0.00000 0.00712 0.00709 1.03600 D8 -3.12746 -0.00050 0.00007 -0.00526 -0.00521 -3.13267 D9 -1.04879 0.00011 0.00006 0.00130 0.00133 -1.04746 D10 1.06341 -0.00058 0.00005 -0.00614 -0.00608 1.05732 D11 -1.06375 0.00058 -0.00004 0.00613 0.00609 -1.05766 D12 3.14112 -0.00001 -0.00001 -0.00014 -0.00015 3.14097 D13 -3.12574 -0.00049 0.00008 -0.00508 -0.00501 -3.13075 D14 1.03029 0.00068 0.00000 0.00720 0.00716 1.03745 D15 -1.04803 0.00008 0.00003 0.00092 0.00092 -1.04711 D16 -1.03061 -0.00067 0.00002 -0.00705 -0.00700 -1.03761 D17 3.12542 0.00050 -0.00007 0.00522 0.00518 3.13059 D18 1.04710 -0.00009 -0.00004 -0.00105 -0.00107 1.04604 D19 1.03038 0.00068 0.00000 0.00727 0.00724 1.03761 D20 -3.12608 -0.00050 0.00006 -0.00525 -0.00521 -3.13129 D21 -1.04803 0.00007 0.00003 0.00077 0.00077 -1.04726 D22 3.12558 0.00051 -0.00006 0.00538 0.00534 3.13092 D23 -1.03088 -0.00067 0.00000 -0.00714 -0.00711 -1.03799 D24 1.04717 -0.00010 -0.00004 -0.00112 -0.00113 1.04605 D25 -1.06364 0.00059 -0.00003 0.00630 0.00627 -1.05737 D26 1.06309 -0.00059 0.00003 -0.00622 -0.00618 1.05691 D27 3.14114 -0.00002 -0.00001 -0.00019 -0.00020 3.14094 D28 1.04526 -0.00002 -0.00008 -0.00095 -0.00102 1.04424 D29 3.13975 -0.00003 -0.00007 -0.00115 -0.00122 3.13852 D30 -1.04899 -0.00002 -0.00007 -0.00097 -0.00104 -1.05002 D31 -1.04861 0.00001 -0.00005 -0.00059 -0.00063 -1.04924 D32 1.04587 0.00000 -0.00004 -0.00079 -0.00083 1.04504 D33 3.14033 0.00001 -0.00004 -0.00061 -0.00064 3.13968 D34 3.14028 0.00001 -0.00005 -0.00057 -0.00062 3.13966 D35 -1.04843 -0.00001 -0.00004 -0.00077 -0.00082 -1.04925 D36 1.04602 0.00001 -0.00004 -0.00059 -0.00063 1.04539 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.028627 0.001800 NO RMS Displacement 0.010348 0.001200 NO Predicted change in Energy=-6.577522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098040 1.993026 1.414582 2 1 0 -1.453984 3.028170 1.420654 3 1 0 -1.449470 1.498088 2.325903 4 1 0 -0.003394 1.998420 1.420721 5 6 0 -1.098836 -0.579041 -0.070578 6 1 0 -1.448826 -1.120667 0.814418 7 1 0 -1.456876 -1.101879 -0.963219 8 1 0 -0.004238 -0.587660 -0.074149 9 6 0 -3.524317 1.135764 -0.070611 10 1 0 -3.898098 2.164602 -0.073491 11 1 0 -3.897247 0.624232 -0.963643 12 1 0 -3.917663 0.624428 0.814131 13 15 0 -1.710567 1.128662 -0.057726 14 6 0 -1.104020 1.985063 -1.541768 15 1 0 -0.010200 1.990928 -1.547603 16 1 0 -1.462555 1.473662 -2.439757 17 1 0 -1.465798 3.017297 -1.550961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094649 0.000000 3 H 1.094976 1.777821 0.000000 4 H 1.094677 1.778932 1.777870 0.000000 5 C 2.970056 3.919423 3.190695 3.172897 0.000000 6 H 3.190350 4.192899 3.023651 3.490785 1.095021 7 H 3.919329 4.768665 4.192637 4.172245 1.094696 8 H 3.173747 4.172581 3.492749 2.987046 1.094638 9 C 2.971114 3.176688 3.190540 3.919840 2.970440 10 H 3.175551 2.991975 3.492437 4.174807 3.919624 11 H 3.919836 4.175323 4.192416 4.768194 3.174356 12 H 3.191218 3.495076 3.023361 4.192530 3.190116 13 P 1.813837 2.420656 2.426177 2.420067 1.814009 14 C 2.956367 3.160141 3.913484 3.160363 2.956189 15 H 3.155621 3.459904 4.161544 2.968342 3.157765 16 H 3.906219 4.161651 4.765741 4.160266 3.155771 17 H 3.158927 2.971658 4.163932 3.465203 3.906384 6 7 8 9 10 6 H 0.000000 7 H 1.777755 0.000000 8 H 1.777775 1.779051 0.000000 9 C 3.190991 3.174604 3.919332 0.000000 10 H 4.192888 4.173856 4.768343 1.094636 0.000000 11 H 3.492984 2.989125 4.173176 1.094645 1.779075 12 H 3.023329 3.492075 4.192028 1.094968 1.777749 13 P 2.426649 2.420658 2.420246 1.813810 2.420478 14 C 3.913574 3.160448 3.159482 2.956932 3.161478 15 H 4.163030 3.464077 2.969886 3.906639 4.161601 16 H 4.161778 2.968772 3.460035 3.158780 3.465326 17 H 4.766345 4.160904 4.160871 3.157388 2.970873 11 12 13 14 15 11 H 0.000000 12 H 1.777892 0.000000 13 P 2.420063 2.426038 0.000000 14 C 3.160412 3.913844 1.817609 0.000000 15 H 4.161491 4.765856 2.419605 1.093851 0.000000 16 H 2.971224 4.163718 2.419630 1.093829 1.781246 17 H 3.461740 4.163066 2.420042 1.093835 1.781070 16 17 16 H 0.000000 17 H 1.781229 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): 3.3188177 3.3175515 3.2942811 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 262.6803426236 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= 3.37D-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= -0.000089 0.000175 -0.000265 Rot= 1.000000 -0.000004 -0.000004 0.000011 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826902740 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647272 0.000916022 0.003385978 2 1 -0.000027619 -0.000824375 -0.000691373 3 1 -0.000113836 -0.000196436 -0.001312271 4 1 -0.000776637 -0.000272937 -0.000711004 5 6 0.000660094 -0.003442057 0.000895548 6 1 -0.000113621 0.001227115 -0.000493481 7 1 0.000006534 0.001018605 0.000356693 8 1 -0.000766471 0.000773105 -0.000106612 9 6 -0.003371504 -0.000534143 0.000903130 10 1 0.000937415 -0.000484497 -0.000105760 11 1 0.000966978 0.000320105 0.000353933 12 1 0.001197758 0.000275436 -0.000492853 13 15 0.000822912 0.001330415 -0.002169182 14 6 0.000035721 0.000036875 -0.000074171 15 1 -0.000392099 0.000022754 -0.000013889 16 1 0.000149801 0.000197867 0.000306305 17 1 0.000137301 -0.000363854 -0.000030990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442057 RMS 0.001068063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974216 RMS 0.000511289 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= -8.49D-04 DEPred=-6.58D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 1.2235D+00 2.6652D-01 Trust test= 1.29D+00 RLast= 8.88D-02 DXMaxT set to 7.27D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.05529 0.05530 0.05530 0.06070 Eigenvalues --- 0.06073 0.07643 0.07653 0.08117 0.09052 Eigenvalues --- 0.09053 0.09054 0.09079 0.09081 0.09081 Eigenvalues --- 0.12497 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16219 0.16221 0.16295 0.24565 Eigenvalues --- 0.28648 0.36747 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37363 0.87536 0.87536 RFO step: Lambda=-2.10909785D-05 EMin= 8.99616271D-03 Quartic linear search produced a step of 0.38883. Iteration 1 RMS(Cart)= 0.00592061 RMS(Int)= 0.00005445 Iteration 2 RMS(Cart)= 0.00003341 RMS(Int)= 0.00004207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06859 -0.00078 -0.00254 -0.00013 -0.00267 2.06591 R2 2.06920 -0.00097 -0.00289 -0.00049 -0.00339 2.06582 R3 2.06864 -0.00078 -0.00254 -0.00013 -0.00267 2.06597 R4 3.42766 0.00027 0.00455 0.00003 0.00458 3.43223 R5 2.06929 -0.00096 -0.00290 -0.00048 -0.00337 2.06592 R6 2.06868 -0.00078 -0.00254 -0.00012 -0.00266 2.06601 R7 2.06857 -0.00078 -0.00255 -0.00014 -0.00268 2.06588 R8 3.42798 0.00032 0.00457 0.00009 0.00466 3.43264 R9 2.06856 -0.00077 -0.00252 -0.00011 -0.00263 2.06593 R10 2.06858 -0.00077 -0.00253 -0.00012 -0.00265 2.06593 R11 2.06919 -0.00096 -0.00289 -0.00047 -0.00336 2.06583 R12 3.42760 0.00026 0.00455 0.00001 0.00456 3.43216 R13 3.43478 -0.00023 -0.00300 0.00145 -0.00155 3.43324 R14 2.06708 -0.00039 -0.00206 0.00085 -0.00121 2.06587 R15 2.06704 -0.00039 -0.00207 0.00084 -0.00123 2.06581 R16 2.06705 -0.00039 -0.00206 0.00083 -0.00124 2.06581 A1 1.89490 0.00089 0.00707 0.00092 0.00792 1.90282 A2 1.89702 0.00070 0.00761 -0.00149 0.00601 1.90303 A3 1.92339 -0.00070 -0.00776 0.00152 -0.00633 1.91706 A4 1.89494 0.00089 0.00706 0.00085 0.00783 1.90277 A5 1.93027 -0.00097 -0.00506 -0.00318 -0.00831 1.92196 A6 1.92260 -0.00073 -0.00792 0.00139 -0.00662 1.91597 A7 1.89468 0.00089 0.00708 0.00090 0.00791 1.90259 A8 1.89478 0.00090 0.00712 0.00086 0.00790 1.90268 A9 1.93064 -0.00097 -0.00507 -0.00308 -0.00823 1.92241 A10 1.89720 0.00070 0.00760 -0.00149 0.00600 1.90320 A11 1.92314 -0.00071 -0.00777 0.00150 -0.00637 1.91678 A12 1.92266 -0.00074 -0.00794 0.00132 -0.00671 1.91595 A13 1.89730 0.00069 0.00755 -0.00154 0.00590 1.90320 A14 1.89481 0.00088 0.00702 0.00083 0.00778 1.90259 A15 1.92320 -0.00069 -0.00772 0.00160 -0.00621 1.91699 A16 1.89502 0.00089 0.00707 0.00088 0.00787 1.90290 A17 1.92265 -0.00072 -0.00784 0.00138 -0.00655 1.91611 A18 1.93013 -0.00097 -0.00507 -0.00315 -0.00830 1.92183 A19 1.91823 -0.00026 -0.00196 -0.00196 -0.00396 1.91427 A20 1.91940 -0.00024 -0.00179 -0.00173 -0.00357 1.91583 A21 1.90236 0.00025 0.00194 0.00189 0.00384 1.90620 A22 1.91862 -0.00025 -0.00187 -0.00188 -0.00379 1.91483 A23 1.90206 0.00024 0.00182 0.00176 0.00360 1.90566 A24 1.90292 0.00027 0.00199 0.00202 0.00403 1.90695 A25 1.91833 0.00002 -0.00031 0.00047 0.00016 1.91849 A26 1.91838 0.00003 -0.00028 0.00057 0.00029 1.91867 A27 1.91891 0.00005 -0.00014 0.00066 0.00052 1.91943 A28 1.90276 -0.00003 0.00023 -0.00060 -0.00036 1.90239 A29 1.90247 -0.00003 0.00023 -0.00058 -0.00035 1.90212 A30 1.90275 -0.00003 0.00027 -0.00055 -0.00028 1.90247 D1 3.12903 0.00029 0.00202 0.00241 0.00443 3.13346 D2 -1.03964 -0.00034 -0.00276 -0.00231 -0.00505 -1.04469 D3 1.04557 0.00000 -0.00022 0.00028 0.00007 1.04564 D4 -1.05885 0.00032 0.00244 0.00249 0.00492 -1.05392 D5 1.05567 -0.00031 -0.00234 -0.00222 -0.00456 1.05111 D6 3.14088 0.00003 0.00021 0.00036 0.00057 3.14145 D7 1.03600 0.00033 0.00275 0.00241 0.00514 1.04114 D8 -3.13267 -0.00029 -0.00203 -0.00231 -0.00434 -3.13701 D9 -1.04746 0.00004 0.00052 0.00028 0.00079 -1.04667 D10 1.05732 -0.00031 -0.00237 -0.00234 -0.00470 1.05262 D11 -1.05766 0.00031 0.00237 0.00228 0.00464 -1.05302 D12 3.14097 -0.00001 -0.00006 -0.00014 -0.00020 3.14077 D13 -3.13075 -0.00028 -0.00195 -0.00223 -0.00418 -3.13493 D14 1.03745 0.00034 0.00278 0.00240 0.00516 1.04261 D15 -1.04711 0.00002 0.00036 -0.00003 0.00032 -1.04679 D16 -1.03761 -0.00033 -0.00272 -0.00229 -0.00499 -1.04260 D17 3.13059 0.00029 0.00201 0.00234 0.00435 3.13495 D18 1.04604 -0.00003 -0.00041 -0.00008 -0.00049 1.04555 D19 1.03761 0.00034 0.00281 0.00244 0.00524 1.04285 D20 -3.13129 -0.00029 -0.00202 -0.00232 -0.00435 -3.13564 D21 -1.04726 0.00001 0.00030 -0.00006 0.00023 -1.04702 D22 3.13092 0.00030 0.00208 0.00243 0.00450 3.13542 D23 -1.03799 -0.00033 -0.00276 -0.00234 -0.00508 -1.04307 D24 1.04605 -0.00003 -0.00044 -0.00007 -0.00050 1.04554 D25 -1.05737 0.00032 0.00244 0.00240 0.00483 -1.05254 D26 1.05691 -0.00031 -0.00240 -0.00236 -0.00476 1.05215 D27 3.14094 -0.00001 -0.00008 -0.00010 -0.00018 3.14076 D28 1.04424 -0.00001 -0.00040 -0.00042 -0.00082 1.04342 D29 3.13852 -0.00002 -0.00048 -0.00051 -0.00098 3.13754 D30 -1.05002 -0.00001 -0.00040 -0.00041 -0.00082 -1.05084 D31 -1.04924 0.00000 -0.00025 -0.00022 -0.00046 -1.04970 D32 1.04504 0.00000 -0.00032 -0.00030 -0.00062 1.04442 D33 3.13968 0.00000 -0.00025 -0.00021 -0.00046 3.13922 D34 3.13966 0.00001 -0.00024 -0.00019 -0.00043 3.13922 D35 -1.04925 0.00000 -0.00032 -0.00028 -0.00059 -1.04984 D36 1.04539 0.00001 -0.00025 -0.00019 -0.00043 1.04496 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.022628 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-8.509763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098815 1.991722 1.416784 2 1 0 -1.457302 3.024505 1.419358 3 1 0 -1.455726 1.488401 2.319189 4 1 0 -0.005554 1.993753 1.418677 5 6 0 -1.099834 -0.580150 -0.068442 6 1 0 -1.455448 -1.110060 0.819195 7 1 0 -1.460376 -1.098509 -0.960960 8 1 0 -0.006625 -0.583466 -0.071154 9 6 0 -3.525424 1.134570 -0.068404 10 1 0 -3.894381 2.163672 -0.070387 11 1 0 -3.893096 0.622054 -0.961333 12 1 0 -3.905689 0.621656 0.818941 13 15 0 -1.709217 1.131043 -0.061540 14 6 0 -1.102666 1.986840 -1.544926 15 1 0 -0.009489 1.993132 -1.550513 16 1 0 -1.460209 1.475503 -2.442555 17 1 0 -1.464276 3.018432 -1.555025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093234 0.000000 3 H 1.093184 1.780257 0.000000 4 H 1.093265 1.780456 1.780254 0.000000 5 C 2.969919 3.915976 3.179047 3.167640 0.000000 6 H 3.178891 4.177898 3.000330 3.477819 1.093236 7 H 3.915855 4.760795 4.177500 4.164284 1.093287 8 H 3.168348 4.164558 3.479406 2.976853 1.093218 9 C 2.971350 3.172132 3.179536 3.916515 2.970479 10 H 3.171188 2.983241 3.480388 4.167632 3.916383 11 H 3.916559 4.168040 4.177697 4.760146 3.169363 12 H 3.180100 3.482640 3.000718 4.177725 3.178774 13 P 1.816260 2.416965 2.420709 2.416149 1.816473 14 C 2.961717 3.160617 3.912094 3.160165 2.961326 15 H 3.160931 3.461217 4.161845 2.969192 3.163411 16 H 3.910446 4.160984 4.761764 4.158571 3.161011 17 H 3.165334 2.974397 4.165405 3.467093 3.910567 6 7 8 9 10 6 H 0.000000 7 H 1.780199 0.000000 8 H 1.780199 1.780567 0.000000 9 C 3.179779 3.169814 3.915815 0.000000 10 H 4.178167 4.166453 4.760401 1.093245 0.000000 11 H 3.480320 2.979675 4.165376 1.093242 1.780555 12 H 3.000420 3.479450 4.176995 1.093190 1.780125 13 P 2.421288 2.416978 2.416290 1.816223 2.416887 14 C 3.912073 3.160436 3.159080 2.962472 3.162153 15 H 4.163666 3.465674 2.971090 3.910956 4.160799 16 H 4.162232 2.969960 3.460608 3.165113 3.467845 17 H 4.762504 4.159583 4.159362 3.163433 2.973243 11 12 13 14 15 11 H 0.000000 12 H 1.780319 0.000000 13 P 2.416201 2.420580 0.000000 14 C 3.160653 3.912612 1.816791 0.000000 15 H 4.160456 4.761894 2.418536 1.093209 0.000000 16 H 2.973438 4.164947 2.418655 1.093179 1.779963 17 H 3.463274 4.164222 2.419241 1.093181 1.779793 16 17 16 H 0.000000 17 H 1.779988 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): 3.3143510 3.3126152 3.3000453 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 262.6818284671 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= 0.000372 0.000827 -0.001382 Rot= 1.000000 -0.000002 -0.000003 0.000011 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826992047 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181830 -0.000249578 0.000060697 2 1 0.000044210 0.000050932 0.000078752 3 1 -0.000037909 -0.000080850 -0.000013480 4 1 0.000026011 0.000093194 0.000064399 5 6 -0.000173763 0.000035791 0.000246418 6 1 -0.000030264 0.000046761 0.000057072 7 1 0.000079350 -0.000086330 -0.000012619 8 1 0.000041028 -0.000088554 -0.000030699 9 6 0.000146541 -0.000145520 0.000251716 10 1 -0.000112785 -0.000020180 -0.000032394 11 1 -0.000099670 0.000016086 -0.000013425 12 1 0.000064952 -0.000047649 0.000055909 13 15 0.000243874 0.000480631 -0.000733746 14 6 -0.000018113 -0.000041598 0.000063590 15 1 0.000055203 0.000010760 0.000007325 16 1 -0.000015886 -0.000028996 -0.000046914 17 1 -0.000030948 0.000055099 -0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733746 RMS 0.000155931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169276 RMS 0.000098062 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= -8.93D-05 DEPred=-8.51D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 1.2235D+00 1.1926D-01 Trust test= 1.05D+00 RLast= 3.98D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00899 0.05526 0.05530 0.05530 0.06065 Eigenvalues --- 0.06071 0.06676 0.07607 0.07620 0.09104 Eigenvalues --- 0.09105 0.09106 0.09128 0.09129 0.09137 Eigenvalues --- 0.14023 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16229 0.16231 0.16797 0.24453 Eigenvalues --- 0.28031 0.37075 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37778 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.46351037D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07238 -0.07238 Iteration 1 RMS(Cart)= 0.00214354 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 0.00003 -0.00019 0.00010 -0.00010 2.06582 R2 2.06582 0.00004 -0.00025 0.00014 -0.00011 2.06571 R3 2.06597 0.00003 -0.00019 0.00010 -0.00009 2.06588 R4 3.43223 0.00002 0.00033 0.00002 0.00035 3.43258 R5 2.06592 0.00004 -0.00024 0.00014 -0.00011 2.06581 R6 2.06601 0.00003 -0.00019 0.00010 -0.00010 2.06592 R7 2.06588 0.00003 -0.00019 0.00010 -0.00009 2.06579 R8 3.43264 0.00006 0.00034 0.00007 0.00041 3.43304 R9 2.06593 0.00003 -0.00019 0.00010 -0.00009 2.06584 R10 2.06593 0.00003 -0.00019 0.00010 -0.00009 2.06584 R11 2.06583 0.00004 -0.00024 0.00014 -0.00010 2.06573 R12 3.43216 0.00000 0.00033 0.00000 0.00033 3.43250 R13 3.43324 -0.00002 -0.00011 -0.00014 -0.00025 3.43299 R14 2.06587 0.00006 -0.00009 0.00015 0.00006 2.06593 R15 2.06581 0.00006 -0.00009 0.00014 0.00005 2.06586 R16 2.06581 0.00006 -0.00009 0.00014 0.00005 2.06586 A1 1.90282 0.00000 0.00057 -0.00009 0.00048 1.90330 A2 1.90303 -0.00012 0.00043 -0.00070 -0.00027 1.90276 A3 1.91706 0.00015 -0.00046 0.00099 0.00053 1.91759 A4 1.90277 0.00000 0.00057 -0.00012 0.00044 1.90321 A5 1.92196 -0.00016 -0.00060 -0.00100 -0.00160 1.92035 A6 1.91597 0.00014 -0.00048 0.00091 0.00043 1.91641 A7 1.90259 0.00000 0.00057 -0.00009 0.00048 1.90308 A8 1.90268 0.00000 0.00057 -0.00014 0.00043 1.90311 A9 1.92241 -0.00016 -0.00060 -0.00096 -0.00155 1.92086 A10 1.90320 -0.00012 0.00043 -0.00072 -0.00029 1.90291 A11 1.91678 0.00015 -0.00046 0.00097 0.00051 1.91729 A12 1.91595 0.00014 -0.00049 0.00091 0.00042 1.91637 A13 1.90320 -0.00012 0.00043 -0.00071 -0.00029 1.90291 A14 1.90259 0.00000 0.00056 -0.00010 0.00046 1.90305 A15 1.91699 0.00015 -0.00045 0.00100 0.00054 1.91753 A16 1.90290 0.00000 0.00057 -0.00010 0.00046 1.90336 A17 1.91611 0.00014 -0.00047 0.00092 0.00045 1.91655 A18 1.92183 -0.00017 -0.00060 -0.00102 -0.00162 1.92021 A19 1.91427 -0.00012 -0.00029 -0.00142 -0.00171 1.91255 A20 1.91583 -0.00012 -0.00026 -0.00130 -0.00156 1.91427 A21 1.90620 0.00012 0.00028 0.00136 0.00164 1.90784 A22 1.91483 -0.00012 -0.00027 -0.00138 -0.00166 1.91317 A23 1.90566 0.00012 0.00026 0.00130 0.00156 1.90722 A24 1.90695 0.00013 0.00029 0.00147 0.00177 1.90871 A25 1.91849 -0.00001 0.00001 -0.00009 -0.00008 1.91841 A26 1.91867 0.00000 0.00002 -0.00002 0.00000 1.91868 A27 1.91943 0.00000 0.00004 0.00001 0.00005 1.91948 A28 1.90239 0.00000 -0.00003 0.00002 0.00000 1.90239 A29 1.90212 0.00000 -0.00003 0.00003 0.00000 1.90213 A30 1.90247 0.00000 -0.00002 0.00004 0.00002 1.90249 D1 3.13346 0.00017 0.00032 0.00195 0.00227 3.13573 D2 -1.04469 -0.00014 -0.00037 -0.00146 -0.00182 -1.04651 D3 1.04564 0.00003 0.00000 0.00040 0.00040 1.04604 D4 -1.05392 0.00016 0.00036 0.00184 0.00219 -1.05173 D5 1.05111 -0.00015 -0.00033 -0.00157 -0.00190 1.04922 D6 3.14145 0.00002 0.00004 0.00028 0.00032 -3.14141 D7 1.04114 0.00014 0.00037 0.00163 0.00201 1.04315 D8 -3.13701 -0.00016 -0.00031 -0.00177 -0.00209 -3.13909 D9 -1.04667 0.00000 0.00006 0.00008 0.00014 -1.04654 D10 1.05262 -0.00015 -0.00034 -0.00170 -0.00203 1.05059 D11 -1.05302 0.00015 0.00034 0.00166 0.00200 -1.05102 D12 3.14077 -0.00001 -0.00001 -0.00010 -0.00011 3.14065 D13 -3.13493 -0.00016 -0.00030 -0.00179 -0.00209 -3.13702 D14 1.04261 0.00014 0.00037 0.00157 0.00194 1.04455 D15 -1.04679 -0.00002 0.00002 -0.00019 -0.00017 -1.04695 D16 -1.04260 -0.00014 -0.00036 -0.00150 -0.00186 -1.04446 D17 3.13495 0.00017 0.00032 0.00186 0.00217 3.13712 D18 1.04555 0.00001 -0.00004 0.00010 0.00006 1.04561 D19 1.04285 0.00014 0.00038 0.00159 0.00197 1.04482 D20 -3.13564 -0.00016 -0.00031 -0.00185 -0.00216 -3.13780 D21 -1.04702 -0.00002 0.00002 -0.00020 -0.00018 -1.04720 D22 3.13542 0.00017 0.00033 0.00191 0.00223 3.13765 D23 -1.04307 -0.00014 -0.00037 -0.00153 -0.00190 -1.04496 D24 1.04554 0.00001 -0.00004 0.00012 0.00009 1.04563 D25 -1.05254 0.00015 0.00035 0.00172 0.00207 -1.05047 D26 1.05215 -0.00015 -0.00034 -0.00171 -0.00206 1.05009 D27 3.14076 -0.00001 -0.00001 -0.00006 -0.00008 3.14069 D28 1.04342 -0.00001 -0.00006 -0.00039 -0.00045 1.04297 D29 3.13754 -0.00001 -0.00007 -0.00043 -0.00050 3.13704 D30 -1.05084 -0.00001 -0.00006 -0.00038 -0.00044 -1.05128 D31 -1.04970 0.00000 -0.00003 -0.00026 -0.00030 -1.05000 D32 1.04442 0.00000 -0.00005 -0.00030 -0.00035 1.04407 D33 3.13922 0.00000 -0.00003 -0.00025 -0.00028 3.13894 D34 3.13922 0.00000 -0.00003 -0.00025 -0.00029 3.13894 D35 -1.04984 0.00000 -0.00004 -0.00029 -0.00034 -1.05018 D36 1.04496 0.00000 -0.00003 -0.00024 -0.00027 1.04469 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007472 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-4.093853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099289 1.990982 1.416620 2 1 0 -1.457654 3.023749 1.420945 3 1 0 -1.457689 1.485166 2.316968 4 1 0 -0.006079 1.993187 1.419897 5 6 0 -1.100428 -0.579597 -0.067912 6 1 0 -1.457637 -1.106580 0.820757 7 1 0 -1.460781 -1.099332 -0.959645 8 1 0 -0.007269 -0.584274 -0.069981 9 6 0 -3.524876 1.134282 -0.067825 10 1 0 -3.895257 2.162820 -0.069143 11 1 0 -3.893850 0.621434 -0.959970 12 1 0 -3.901735 0.620740 0.820544 13 15 0 -1.708484 1.132303 -0.063591 14 6 0 -1.101828 1.987943 -1.546864 15 1 0 -0.008619 1.994412 -1.552138 16 1 0 -1.459037 1.476361 -2.444521 17 1 0 -1.463615 3.019498 -1.557235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093184 0.000000 3 H 1.093127 1.780476 0.000000 4 H 1.093217 1.780204 1.780447 0.000000 5 C 2.968454 3.915151 3.174671 3.167080 0.000000 6 H 3.174643 4.173708 2.992623 3.474844 1.093180 7 H 3.915017 4.760988 4.173228 4.164379 1.093237 8 H 3.167717 4.164649 3.476179 2.977086 1.093170 9 C 2.970015 3.171739 3.175472 3.915734 2.969063 10 H 3.170876 2.983868 3.477711 4.167939 3.915601 11 H 3.915790 4.168324 4.173636 4.760277 3.168825 12 H 3.175936 3.479722 2.993305 4.173604 3.174506 13 P 1.816446 2.417505 2.419602 2.416618 1.816688 14 C 2.963487 3.163447 3.912623 3.162652 2.963033 15 H 3.162768 3.463879 4.162825 2.972036 3.165516 16 H 3.911862 4.163681 4.761497 4.160759 3.162883 17 H 3.167711 2.978189 4.166972 3.470020 3.911966 6 7 8 9 10 6 H 0.000000 7 H 1.780420 0.000000 8 H 1.780389 1.780305 0.000000 9 C 3.175613 3.169363 3.914971 0.000000 10 H 4.174073 4.166690 4.760565 1.093195 0.000000 11 H 3.477377 2.980076 4.165492 1.093196 1.780294 12 H 2.992866 3.476489 4.172764 1.093137 1.780336 13 P 2.420246 2.417533 2.416777 1.816398 2.417431 14 C 3.912582 3.163058 3.161573 2.964365 3.165042 15 H 4.164905 3.468584 2.974292 3.912426 4.163363 16 H 4.163367 2.973054 3.462988 3.167553 3.471140 17 H 4.762290 4.161957 4.161736 3.165625 2.976776 11 12 13 14 15 11 H 0.000000 12 H 1.780532 0.000000 13 P 2.416672 2.419451 0.000000 14 C 3.163412 3.913227 1.816659 0.000000 15 H 4.163022 4.761612 2.418377 1.093241 0.000000 16 H 2.977096 4.166475 2.418558 1.093207 1.780010 17 H 3.466047 4.165610 2.419181 1.093208 1.779843 16 17 16 H 0.000000 17 H 1.780048 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): 3.3125135 3.3106110 3.3030998 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 262.6740518341 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= 0.000412 0.000729 -0.001260 Rot= 1.000000 -0.000001 -0.000001 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826998543 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152683 -0.000207329 -0.000145598 2 1 0.000002270 0.000065810 0.000096293 3 1 -0.000012993 -0.000040402 0.000057963 4 1 0.000052759 0.000060633 0.000082253 5 6 -0.000141938 0.000201482 0.000108701 6 1 -0.000005725 -0.000032896 0.000058781 7 1 0.000036051 -0.000109372 -0.000015504 8 1 0.000067880 -0.000088934 0.000007718 9 6 0.000277883 -0.000063372 0.000110216 10 1 -0.000116875 0.000006669 0.000006675 11 1 -0.000108389 -0.000030260 -0.000014771 12 1 -0.000019453 -0.000048480 0.000057013 13 15 0.000138824 0.000292503 -0.000438349 14 6 -0.000011280 -0.000028657 0.000044119 15 1 0.000038034 0.000007719 0.000010707 16 1 -0.000015297 -0.000024317 -0.000030037 17 1 -0.000029069 0.000039204 0.000003820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438349 RMS 0.000113268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129221 RMS 0.000069307 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= -6.50D-06 DEPred=-4.09D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.2235D+00 3.0641D-02 Trust test= 1.59D+00 RLast= 1.02D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00896 0.03087 0.05530 0.05530 0.05548 Eigenvalues --- 0.06065 0.06071 0.07588 0.07603 0.09109 Eigenvalues --- 0.09111 0.09112 0.09126 0.09127 0.09203 Eigenvalues --- 0.14212 0.15563 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16051 0.16234 0.16236 0.24451 Eigenvalues --- 0.28221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37346 0.37952 0.87518 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.72333781D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.83419 -1.96415 0.12995 Iteration 1 RMS(Cart)= 0.00343585 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06582 0.00006 0.00017 0.00001 0.00018 2.06600 R2 2.06571 0.00007 0.00024 -0.00001 0.00023 2.06594 R3 2.06588 0.00006 0.00018 0.00000 0.00018 2.06607 R4 3.43258 -0.00002 0.00005 -0.00018 -0.00013 3.43246 R5 2.06581 0.00007 0.00024 -0.00001 0.00024 2.06605 R6 2.06592 0.00006 0.00017 0.00001 0.00018 2.06610 R7 2.06579 0.00006 0.00018 0.00000 0.00019 2.06598 R8 3.43304 0.00001 0.00014 -0.00015 -0.00002 3.43303 R9 2.06584 0.00006 0.00017 0.00000 0.00017 2.06601 R10 2.06584 0.00006 0.00018 0.00000 0.00018 2.06603 R11 2.06573 0.00007 0.00025 -0.00001 0.00024 2.06597 R12 3.43250 -0.00003 0.00001 -0.00019 -0.00017 3.43232 R13 3.43299 -0.00003 -0.00026 -0.00030 -0.00055 3.43243 R14 2.06593 0.00004 0.00027 -0.00012 0.00014 2.06607 R15 2.06586 0.00004 0.00026 -0.00012 0.00013 2.06600 R16 2.06586 0.00004 0.00025 -0.00012 0.00013 2.06600 A1 1.90330 -0.00005 -0.00014 -0.00027 -0.00040 1.90290 A2 1.90276 -0.00010 -0.00128 0.00042 -0.00086 1.90190 A3 1.91759 0.00013 0.00179 -0.00003 0.00176 1.91935 A4 1.90321 -0.00005 -0.00021 -0.00025 -0.00045 1.90276 A5 1.92035 -0.00005 -0.00186 0.00017 -0.00168 1.91867 A6 1.91641 0.00012 0.00165 -0.00004 0.00161 1.91802 A7 1.90308 -0.00005 -0.00014 -0.00025 -0.00039 1.90269 A8 1.90311 -0.00005 -0.00024 -0.00026 -0.00049 1.90262 A9 1.92086 -0.00005 -0.00178 0.00015 -0.00163 1.91923 A10 1.90291 -0.00010 -0.00131 0.00042 -0.00089 1.90202 A11 1.91729 0.00013 0.00177 -0.00004 0.00173 1.91902 A12 1.91637 0.00012 0.00165 -0.00002 0.00163 1.91800 A13 1.90291 -0.00010 -0.00129 0.00044 -0.00086 1.90206 A14 1.90305 -0.00005 -0.00016 -0.00023 -0.00039 1.90267 A15 1.91753 0.00013 0.00181 -0.00007 0.00174 1.91927 A16 1.90336 -0.00005 -0.00017 -0.00027 -0.00044 1.90293 A17 1.91655 0.00013 0.00167 -0.00001 0.00166 1.91822 A18 1.92021 -0.00006 -0.00190 0.00015 -0.00175 1.91846 A19 1.91255 -0.00008 -0.00263 -0.00012 -0.00276 1.90979 A20 1.91427 -0.00008 -0.00240 -0.00017 -0.00258 1.91169 A21 1.90784 0.00007 0.00251 0.00012 0.00264 1.91048 A22 1.91317 -0.00008 -0.00255 -0.00012 -0.00269 1.91048 A23 1.90722 0.00007 0.00239 0.00014 0.00254 1.90976 A24 1.90871 0.00008 0.00272 0.00015 0.00288 1.91159 A25 1.91841 -0.00001 -0.00017 -0.00009 -0.00026 1.91815 A26 1.91868 -0.00001 -0.00003 -0.00009 -0.00012 1.91856 A27 1.91948 0.00000 0.00003 -0.00009 -0.00007 1.91942 A28 1.90239 0.00001 0.00004 0.00010 0.00014 1.90253 A29 1.90213 0.00001 0.00005 0.00009 0.00014 1.90227 A30 1.90249 0.00001 0.00008 0.00009 0.00017 1.90266 D1 3.13573 0.00012 0.00359 0.00055 0.00414 3.13987 D2 -1.04651 -0.00007 -0.00268 0.00022 -0.00246 -1.04897 D3 1.04604 0.00003 0.00073 0.00037 0.00110 1.04715 D4 -1.05173 0.00010 0.00338 0.00031 0.00369 -1.04804 D5 1.04922 -0.00009 -0.00289 -0.00002 -0.00291 1.04630 D6 -3.14141 0.00001 0.00052 0.00013 0.00065 -3.14076 D7 1.04315 0.00008 0.00301 0.00008 0.00309 1.04623 D8 -3.13909 -0.00011 -0.00326 -0.00025 -0.00351 3.14058 D9 -1.04654 -0.00001 0.00015 -0.00009 0.00005 -1.04649 D10 1.05059 -0.00009 -0.00312 -0.00018 -0.00330 1.04729 D11 -1.05102 0.00009 0.00306 0.00018 0.00323 -1.04779 D12 3.14065 -0.00001 -0.00018 -0.00002 -0.00020 3.14045 D13 -3.13702 -0.00011 -0.00329 -0.00042 -0.00371 -3.14073 D14 1.04455 0.00008 0.00289 -0.00006 0.00282 1.04737 D15 -1.04695 -0.00002 -0.00035 -0.00026 -0.00061 -1.04757 D16 -1.04446 -0.00007 -0.00276 0.00006 -0.00270 -1.04715 D17 3.13712 0.00011 0.00341 0.00042 0.00383 3.14095 D18 1.04561 0.00001 0.00017 0.00022 0.00040 1.04601 D19 1.04482 0.00008 0.00293 -0.00009 0.00283 1.04765 D20 -3.13780 -0.00011 -0.00340 -0.00042 -0.00382 3.14157 D21 -1.04720 -0.00002 -0.00036 -0.00023 -0.00059 -1.04779 D22 3.13765 0.00011 0.00351 0.00040 0.00390 3.14155 D23 -1.04496 -0.00007 -0.00282 0.00007 -0.00274 -1.04771 D24 1.04563 0.00002 0.00022 0.00026 0.00048 1.04611 D25 -1.05047 0.00009 0.00317 0.00015 0.00331 -1.04716 D26 1.05009 -0.00009 -0.00316 -0.00018 -0.00333 1.04676 D27 3.14069 0.00000 -0.00012 0.00001 -0.00011 3.14058 D28 1.04297 0.00000 -0.00072 -0.00012 -0.00084 1.04213 D29 3.13704 -0.00001 -0.00079 -0.00011 -0.00090 3.13614 D30 -1.05128 0.00000 -0.00070 -0.00011 -0.00081 -1.05209 D31 -1.05000 0.00000 -0.00048 -0.00013 -0.00061 -1.05061 D32 1.04407 0.00000 -0.00056 -0.00012 -0.00067 1.04340 D33 3.13894 0.00000 -0.00046 -0.00012 -0.00058 3.13836 D34 3.13894 0.00000 -0.00047 -0.00016 -0.00062 3.13832 D35 -1.05018 0.00000 -0.00054 -0.00014 -0.00069 -1.05086 D36 1.04469 0.00000 -0.00044 -0.00015 -0.00059 1.04410 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.011149 0.001800 NO RMS Displacement 0.003442 0.001200 NO Predicted change in Energy=-4.258145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100129 1.989718 1.415841 2 1 0 -1.458282 3.022634 1.424078 3 1 0 -1.460422 1.480370 2.313588 4 1 0 -0.006837 1.992563 1.422321 5 6 0 -1.101456 -0.578280 -0.067250 6 1 0 -1.460857 -1.101410 0.822964 7 1 0 -1.461379 -1.101235 -0.957387 8 1 0 -0.008215 -0.586209 -0.067947 9 6 0 -3.523524 1.133944 -0.067059 10 1 0 -3.897118 2.161415 -0.066957 11 1 0 -3.895652 0.620374 -0.957597 12 1 0 -3.895835 0.619466 0.822842 13 15 0 -1.707217 1.134431 -0.067114 14 6 0 -1.100398 1.989798 -1.550119 15 1 0 -0.007112 1.996592 -1.554683 16 1 0 -1.457038 1.477667 -2.447775 17 1 0 -1.462657 3.021259 -1.560841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093251 1.780397 0.000000 4 H 1.093315 1.779815 1.780339 0.000000 5 C 2.965497 3.913817 3.167851 3.166424 0.000000 6 H 3.168075 4.167624 2.981199 3.470745 1.093305 7 H 3.913657 4.762109 4.167009 4.165368 1.093331 8 H 3.166908 4.165643 3.471507 2.978417 1.093270 9 C 2.967185 3.171098 3.169209 3.914405 2.966164 10 H 3.170382 2.985432 3.473947 4.169022 3.914289 11 H 3.914494 4.169412 4.167804 4.761280 3.168126 12 H 3.169419 3.475395 2.982402 4.167622 3.167872 13 P 1.816378 2.418870 2.418331 2.417871 1.816679 14 C 2.965960 3.168703 3.913741 3.167220 2.965455 15 H 3.165240 3.468670 4.164386 2.977006 3.168597 16 H 3.913708 4.168713 4.761365 4.164834 3.165478 17 H 3.171142 2.984922 4.169598 3.475181 3.913817 6 7 8 9 10 6 H 0.000000 7 H 1.780352 0.000000 8 H 1.780260 1.779900 0.000000 9 C 3.169155 3.168778 3.913609 0.000000 10 H 4.168135 4.167802 4.761619 1.093283 0.000000 11 H 3.473206 2.981547 4.166472 1.093293 1.779901 12 H 2.981699 3.472262 4.166623 1.093265 1.780267 13 P 2.419074 2.418931 2.418101 1.816307 2.418752 14 C 3.913696 3.167984 3.166309 2.967068 3.170310 15 H 4.167037 3.473930 2.980142 3.914376 4.168050 16 H 4.165260 2.978592 3.467313 3.171169 3.477038 17 H 4.762241 4.166428 4.166289 3.168677 2.982888 11 12 13 14 15 11 H 0.000000 12 H 1.780439 0.000000 13 P 2.417945 2.418111 0.000000 14 C 3.168572 3.914488 1.816366 0.000000 15 H 4.167881 4.761436 2.417962 1.093317 0.000000 16 H 2.983692 4.169073 2.418253 1.093278 1.780220 17 H 3.470968 4.167842 2.418915 1.093280 1.780054 16 17 16 H 0.000000 17 H 1.780270 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): 3.3101671 3.3085050 3.3077151 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 262.6728835735 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= 0.000773 0.001313 -0.002324 Rot= 1.000000 -0.000001 -0.000002 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827003180 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017643 0.000033339 -0.000052919 2 1 -0.000045477 -0.000010863 0.000019724 3 1 0.000008646 -0.000001737 0.000008384 4 1 -0.000004898 -0.000007409 0.000008428 5 6 0.000031629 0.000018563 -0.000050560 6 1 0.000013777 -0.000006396 0.000002066 7 1 -0.000014777 -0.000006389 0.000015343 8 1 0.000009098 0.000010000 0.000030580 9 6 0.000024263 0.000029395 -0.000057077 10 1 -0.000002812 -0.000011210 0.000031411 11 1 0.000002821 -0.000038980 0.000016352 12 1 -0.000005070 -0.000013756 0.000001369 13 15 -0.000015370 -0.000001886 0.000015901 14 6 0.000001162 -0.000001360 0.000003533 15 1 -0.000009584 0.000009746 0.000002001 16 1 -0.000000187 0.000002464 0.000004498 17 1 -0.000010862 -0.000003522 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057077 RMS 0.000020553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019733 RMS 0.000008465 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= -4.64D-06 DEPred=-4.26D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.2235D+00 5.0196D-02 Trust test= 1.09D+00 RLast= 1.67D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00895 0.02992 0.05530 0.05530 0.05578 Eigenvalues --- 0.06066 0.06073 0.07560 0.07577 0.09111 Eigenvalues --- 0.09112 0.09114 0.09117 0.09117 0.09160 Eigenvalues --- 0.11975 0.15687 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16115 0.16242 0.16244 0.24617 Eigenvalues --- 0.28702 0.36823 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37448 0.87510 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.82749677D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35205 -0.99602 0.68625 -0.04228 Iteration 1 RMS(Cart)= 0.00013086 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00000 0.00001 -0.00001 0.00000 2.06600 R2 2.06594 0.00000 0.00001 0.00001 0.00002 2.06596 R3 2.06607 0.00000 0.00001 -0.00001 0.00000 2.06606 R4 3.43246 -0.00002 -0.00008 0.00000 -0.00007 3.43238 R5 2.06605 0.00000 0.00001 0.00001 0.00002 2.06607 R6 2.06610 0.00000 0.00001 -0.00001 0.00000 2.06610 R7 2.06598 0.00000 0.00001 -0.00001 0.00000 2.06598 R8 3.43303 0.00000 -0.00007 0.00002 -0.00005 3.43297 R9 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R10 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06602 R11 2.06597 0.00000 0.00001 0.00001 0.00002 2.06599 R12 3.43232 -0.00002 -0.00008 0.00000 -0.00008 3.43224 R13 3.43243 -0.00001 -0.00010 0.00004 -0.00006 3.43237 R14 2.06607 0.00000 -0.00004 0.00002 -0.00002 2.06605 R15 2.06600 0.00000 -0.00004 0.00002 -0.00002 2.06598 R16 2.06600 0.00000 -0.00004 0.00002 -0.00001 2.06598 A1 1.90290 -0.00001 -0.00012 -0.00004 -0.00016 1.90274 A2 1.90190 0.00002 0.00013 0.00010 0.00023 1.90213 A3 1.91935 0.00000 0.00001 0.00003 0.00005 1.91939 A4 1.90276 -0.00001 -0.00011 -0.00003 -0.00015 1.90261 A5 1.91867 0.00000 0.00009 -0.00012 -0.00003 1.91864 A6 1.91802 0.00000 0.00001 0.00005 0.00006 1.91808 A7 1.90269 -0.00001 -0.00011 -0.00004 -0.00015 1.90254 A8 1.90262 -0.00001 -0.00012 -0.00003 -0.00015 1.90247 A9 1.91923 0.00000 0.00008 -0.00013 -0.00005 1.91918 A10 1.90202 0.00002 0.00013 0.00011 0.00024 1.90226 A11 1.91902 0.00000 0.00001 0.00004 0.00005 1.91907 A12 1.91800 0.00000 0.00002 0.00005 0.00007 1.91807 A13 1.90206 0.00002 0.00013 0.00011 0.00024 1.90229 A14 1.90267 -0.00001 -0.00011 -0.00004 -0.00014 1.90252 A15 1.91927 0.00000 0.00000 0.00004 0.00004 1.91931 A16 1.90293 -0.00001 -0.00012 -0.00004 -0.00016 1.90276 A17 1.91822 0.00000 0.00002 0.00006 0.00008 1.91830 A18 1.91846 0.00000 0.00008 -0.00013 -0.00005 1.91841 A19 1.90979 0.00000 -0.00004 0.00002 -0.00001 1.90978 A20 1.91169 0.00000 -0.00005 0.00000 -0.00005 1.91164 A21 1.91048 0.00000 0.00003 -0.00003 0.00001 1.91048 A22 1.91048 0.00000 -0.00004 0.00002 -0.00001 1.91047 A23 1.90976 0.00000 0.00004 -0.00001 0.00003 1.90980 A24 1.91159 0.00000 0.00004 -0.00001 0.00003 1.91162 A25 1.91815 0.00000 -0.00003 0.00002 -0.00001 1.91814 A26 1.91856 0.00000 -0.00003 0.00003 -0.00001 1.91856 A27 1.91942 0.00000 -0.00003 0.00001 -0.00002 1.91940 A28 1.90253 0.00000 0.00004 -0.00002 0.00002 1.90255 A29 1.90227 0.00000 0.00003 -0.00002 0.00001 1.90228 A30 1.90266 0.00000 0.00003 -0.00002 0.00001 1.90267 D1 3.13987 0.00002 0.00018 0.00021 0.00039 3.14026 D2 -1.04897 0.00002 0.00009 0.00025 0.00034 -1.04863 D3 1.04715 0.00002 0.00013 0.00022 0.00035 1.04750 D4 -1.04804 0.00001 0.00009 0.00011 0.00020 -1.04784 D5 1.04630 0.00001 0.00000 0.00015 0.00015 1.04646 D6 -3.14076 0.00001 0.00005 0.00012 0.00016 -3.14059 D7 1.04623 0.00000 0.00001 0.00003 0.00004 1.04627 D8 3.14058 0.00000 -0.00008 0.00007 -0.00001 3.14057 D9 -1.04649 0.00000 -0.00004 0.00004 0.00000 -1.04649 D10 1.04729 0.00000 -0.00005 0.00001 -0.00004 1.04726 D11 -1.04779 0.00000 0.00005 -0.00001 0.00004 -1.04776 D12 3.14045 0.00000 -0.00001 -0.00001 -0.00001 3.14044 D13 -3.14073 -0.00001 -0.00014 -0.00009 -0.00022 -3.14095 D14 1.04737 -0.00001 -0.00004 -0.00011 -0.00015 1.04722 D15 -1.04757 -0.00001 -0.00009 -0.00011 -0.00020 -1.04777 D16 -1.04715 0.00001 0.00004 0.00011 0.00014 -1.04701 D17 3.14095 0.00001 0.00014 0.00008 0.00021 3.14116 D18 1.04601 0.00001 0.00008 0.00009 0.00017 1.04617 D19 1.04765 -0.00001 -0.00005 -0.00013 -0.00017 1.04748 D20 3.14157 -0.00001 -0.00014 -0.00009 -0.00022 3.14135 D21 -1.04779 -0.00001 -0.00008 -0.00009 -0.00017 -1.04796 D22 3.14155 0.00001 0.00013 0.00007 0.00020 -3.14143 D23 -1.04771 0.00001 0.00004 0.00011 0.00015 -1.04756 D24 1.04611 0.00001 0.00009 0.00011 0.00020 1.04631 D25 -1.04716 0.00000 0.00004 -0.00003 0.00001 -1.04715 D26 1.04676 0.00000 -0.00005 0.00001 -0.00004 1.04672 D27 3.14058 0.00000 0.00001 0.00001 0.00002 3.14060 D28 1.04213 0.00000 -0.00004 -0.00008 -0.00012 1.04202 D29 3.13614 0.00000 -0.00004 -0.00007 -0.00011 3.13603 D30 -1.05209 0.00000 -0.00004 -0.00007 -0.00011 -1.05220 D31 -1.05061 0.00000 -0.00004 -0.00008 -0.00013 -1.05074 D32 1.04340 0.00000 -0.00004 -0.00008 -0.00012 1.04328 D33 3.13836 0.00000 -0.00004 -0.00008 -0.00012 3.13824 D34 3.13832 0.00000 -0.00005 -0.00010 -0.00015 3.13816 D35 -1.05086 0.00000 -0.00005 -0.00009 -0.00014 -1.05101 D36 1.04410 0.00000 -0.00005 -0.00010 -0.00015 1.04395 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.690966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8167 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8163 -DE/DX = 0.0 ! ! R13 R(13,14) 1.8164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9708 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9705 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0201 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9319 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.8944 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.016 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0122 -DE/DX = 0.0 ! ! A9 A(6,5,13) 109.9639 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.9778 -DE/DX = 0.0 ! ! A11 A(7,5,13) 109.9519 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.8935 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9797 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0148 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.9662 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0296 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.9058 -DE/DX = 0.0 ! ! A18 A(12,9,13) 109.9195 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4231 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.5319 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4623 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.4626 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4213 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.526 -DE/DX = 0.0 ! ! A25 A(13,14,15) 109.9018 -DE/DX = 0.0 ! ! A26 A(13,14,16) 109.9254 -DE/DX = 0.0 ! ! A27 A(13,14,17) 109.9746 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0072 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.9921 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0144 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.9011 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -60.1018 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) 59.9971 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.0483 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 59.9488 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) -179.9522 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9448 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) 179.9419 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) -59.9592 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.0054 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -60.0341 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) 179.9346 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -179.9503 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 60.0101 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) -60.0212 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -59.9974 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 179.963 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 59.9317 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 60.026 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 179.9989 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.034 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -180.0022 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -60.0293 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 59.9379 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -59.998 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 59.9749 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 179.9421 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 59.7097 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 179.6875 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -60.2802 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.1953 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.7824 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 179.8148 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) 179.8122 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) -60.21 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) 59.8223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100129 1.989718 1.415841 2 1 0 -1.458282 3.022634 1.424078 3 1 0 -1.460422 1.480370 2.313588 4 1 0 -0.006837 1.992563 1.422321 5 6 0 -1.101456 -0.578280 -0.067250 6 1 0 -1.460857 -1.101410 0.822964 7 1 0 -1.461379 -1.101235 -0.957387 8 1 0 -0.008215 -0.586209 -0.067947 9 6 0 -3.523524 1.133944 -0.067059 10 1 0 -3.897118 2.161415 -0.066957 11 1 0 -3.895652 0.620374 -0.957597 12 1 0 -3.895835 0.619466 0.822842 13 15 0 -1.707217 1.134431 -0.067114 14 6 0 -1.100398 1.989798 -1.550119 15 1 0 -0.007112 1.996592 -1.554683 16 1 0 -1.457038 1.477667 -2.447775 17 1 0 -1.462657 3.021259 -1.560841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093251 1.780397 0.000000 4 H 1.093315 1.779815 1.780339 0.000000 5 C 2.965497 3.913817 3.167851 3.166424 0.000000 6 H 3.168075 4.167624 2.981199 3.470745 1.093305 7 H 3.913657 4.762109 4.167009 4.165368 1.093331 8 H 3.166908 4.165643 3.471507 2.978417 1.093270 9 C 2.967185 3.171098 3.169209 3.914405 2.966164 10 H 3.170382 2.985432 3.473947 4.169022 3.914289 11 H 3.914494 4.169412 4.167804 4.761280 3.168126 12 H 3.169419 3.475395 2.982402 4.167622 3.167872 13 P 1.816378 2.418870 2.418331 2.417871 1.816679 14 C 2.965960 3.168703 3.913741 3.167220 2.965455 15 H 3.165240 3.468670 4.164386 2.977006 3.168597 16 H 3.913708 4.168713 4.761365 4.164834 3.165478 17 H 3.171142 2.984922 4.169598 3.475181 3.913817 6 7 8 9 10 6 H 0.000000 7 H 1.780352 0.000000 8 H 1.780260 1.779900 0.000000 9 C 3.169155 3.168778 3.913609 0.000000 10 H 4.168135 4.167802 4.761619 1.093283 0.000000 11 H 3.473206 2.981547 4.166472 1.093293 1.779901 12 H 2.981699 3.472262 4.166623 1.093265 1.780267 13 P 2.419074 2.418931 2.418101 1.816307 2.418752 14 C 3.913696 3.167984 3.166309 2.967068 3.170310 15 H 4.167037 3.473930 2.980142 3.914376 4.168050 16 H 4.165260 2.978592 3.467313 3.171169 3.477038 17 H 4.762241 4.166428 4.166289 3.168677 2.982888 11 12 13 14 15 11 H 0.000000 12 H 1.780439 0.000000 13 P 2.417945 2.418111 0.000000 14 C 3.168572 3.914488 1.816366 0.000000 15 H 4.167881 4.761436 2.417962 1.093317 0.000000 16 H 2.983692 4.169073 2.418253 1.093278 1.780220 17 H 3.470968 4.167842 2.418915 1.093280 1.780054 16 17 16 H 0.000000 17 H 1.780270 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): 3.3101671 3.3085050 3.3077151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34287 -10.37614 -10.37612 -10.37611 -10.37608 Alpha occ. eigenvalues -- -6.80828 -4.96982 -4.96982 -4.96982 -0.99273 Alpha occ. eigenvalues -- -0.89092 -0.89085 -0.89077 -0.73302 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63368 -0.60226 -0.60224 -0.57881 Alpha occ. eigenvalues -- -0.57875 -0.57870 -0.53935 -0.53929 -0.53923 Alpha virt. eigenvalues -- -0.11019 -0.11006 -0.10990 -0.10151 -0.05102 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03829 -0.03821 -0.03815 Alpha virt. eigenvalues -- 0.00635 0.00637 0.00643 0.02554 0.02556 Alpha virt. eigenvalues -- 0.02561 0.19711 0.19722 0.19728 0.24759 Alpha virt. eigenvalues -- 0.24761 0.29673 0.43566 0.43581 0.43597 Alpha virt. eigenvalues -- 0.46733 0.46744 0.46748 0.47407 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57659 0.57684 0.57725 0.68532 Alpha virt. eigenvalues -- 0.68550 0.68561 0.69734 0.69736 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71607 0.71623 0.71627 0.74107 Alpha virt. eigenvalues -- 0.74109 0.81605 0.81615 0.81616 1.09526 Alpha virt. eigenvalues -- 1.09567 1.09607 1.22818 1.22823 1.22832 Alpha virt. eigenvalues -- 1.23846 1.30719 1.30720 1.50497 1.50570 Alpha virt. eigenvalues -- 1.50651 1.75105 1.85231 1.85235 1.85238 Alpha virt. eigenvalues -- 1.85333 1.87439 1.87440 1.88006 1.88012 Alpha virt. eigenvalues -- 1.88023 1.93273 1.93278 1.93280 1.96526 Alpha virt. eigenvalues -- 1.96534 1.96536 2.14664 2.14674 2.14690 Alpha virt. eigenvalues -- 2.19082 2.19098 2.19115 2.19398 2.19402 Alpha virt. eigenvalues -- 2.41978 2.47514 2.47520 2.47530 2.61135 Alpha virt. eigenvalues -- 2.61137 2.65351 2.65367 2.65382 2.67370 Alpha virt. eigenvalues -- 2.67392 2.67405 2.95827 3.00650 3.00652 Alpha virt. eigenvalues -- 3.00657 3.22456 3.22465 3.22467 3.24334 Alpha virt. eigenvalues -- 3.24338 3.25159 3.25162 3.25168 3.34968 Alpha virt. eigenvalues -- 4.26248 4.27335 4.27340 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135773 0.377540 0.377533 0.377468 -0.032290 -0.001789 2 H 0.377540 0.484005 -0.016336 -0.016399 0.001668 0.000006 3 H 0.377533 -0.016336 0.484011 -0.016357 -0.001793 0.000786 4 H 0.377468 -0.016399 -0.016357 0.484134 -0.001810 -0.000138 5 C -0.032290 0.001668 -0.001793 -0.001810 5.135891 0.377528 6 H -0.001789 0.000006 0.000786 -0.000138 0.377528 0.484022 7 H 0.001668 -0.000029 0.000006 0.000006 0.377502 -0.016352 8 H -0.001804 0.000006 -0.000137 0.000788 0.377485 -0.016362 9 C -0.032208 -0.001784 -0.001791 0.001667 -0.032267 -0.001788 10 H -0.001786 0.000778 -0.000137 0.000006 0.001667 0.000005 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001800 -0.000137 12 H -0.001794 -0.000137 0.000782 0.000006 -0.001797 0.000784 13 P 0.345308 -0.021444 -0.021449 -0.021386 0.345380 -0.021434 14 C -0.032276 -0.001782 0.001668 -0.001808 -0.032283 0.001668 15 H -0.001816 -0.000139 0.000006 0.000791 -0.001795 0.000006 16 H 0.001669 0.000006 -0.000029 0.000006 -0.001806 0.000006 17 H -0.001773 0.000781 0.000005 -0.000136 0.001668 -0.000029 7 8 9 10 11 12 1 C 0.001668 -0.001804 -0.032208 -0.001786 0.001666 -0.001794 2 H -0.000029 0.000006 -0.001784 0.000778 0.000005 -0.000137 3 H 0.000006 -0.000137 -0.001791 -0.000137 0.000006 0.000782 4 H 0.000006 0.000788 0.001667 0.000006 -0.000029 0.000006 5 C 0.377502 0.377485 -0.032267 0.001667 -0.001800 -0.001797 6 H -0.016352 -0.016362 -0.001788 0.000005 -0.000137 0.000784 7 H 0.484101 -0.016396 -0.001791 0.000006 0.000784 -0.000137 8 H -0.016396 0.484186 0.001669 -0.000029 0.000006 0.000006 9 C -0.001791 0.001669 5.135694 0.377514 0.377506 0.377528 10 H 0.000006 -0.000029 0.377514 0.484001 -0.016390 -0.016356 11 H 0.000784 0.000006 0.377506 -0.016390 0.484064 -0.016345 12 H -0.000137 0.000006 0.377528 -0.016356 -0.016345 0.483984 13 P -0.021422 -0.021416 0.345243 -0.021415 -0.021426 -0.021430 14 C -0.001795 -0.001800 -0.032205 -0.001788 -0.001793 0.001666 15 H -0.000136 0.000785 0.001666 0.000006 0.000006 -0.000029 16 H 0.000792 -0.000139 -0.001782 -0.000136 0.000779 0.000005 17 H 0.000006 0.000006 -0.001795 0.000784 -0.000138 0.000006 13 14 15 16 17 1 C 0.345308 -0.032276 -0.001816 0.001669 -0.001773 2 H -0.021444 -0.001782 -0.000139 0.000006 0.000781 3 H -0.021449 0.001668 0.000006 -0.000029 0.000005 4 H -0.021386 -0.001808 0.000791 0.000006 -0.000136 5 C 0.345380 -0.032283 -0.001795 -0.001806 0.001668 6 H -0.021434 0.001668 0.000006 0.000006 -0.000029 7 H -0.021422 -0.001795 -0.000136 0.000792 0.000006 8 H -0.021416 -0.001800 0.000785 -0.000139 0.000006 9 C 0.345243 -0.032205 0.001666 -0.001782 -0.001795 10 H -0.021415 -0.001788 0.000006 -0.000136 0.000784 11 H -0.021426 -0.001793 0.000006 0.000779 -0.000138 12 H -0.021430 0.001666 -0.000029 0.000005 0.000006 13 P 13.150100 0.345314 -0.021392 -0.021444 -0.021442 14 C 0.345314 5.135802 0.377477 0.377516 0.377542 15 H -0.021392 0.377477 0.484101 -0.016367 -0.016376 16 H -0.021444 0.377516 -0.016367 0.484059 -0.016349 17 H -0.021442 0.377542 -0.016376 -0.016349 0.483979 Mulliken charges: 1 1 C -0.511090 2 H 0.193254 3 H 0.193226 4 H 0.193192 5 C -0.511147 6 H 0.193217 7 H 0.193189 8 H 0.193148 9 C -0.511076 10 H 0.193272 11 H 0.193238 12 H 0.193258 13 P 0.725756 14 C -0.511123 15 H 0.193208 16 H 0.193215 17 H 0.193263 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068583 5 C 0.068407 9 C 0.068691 13 P 0.725756 14 C 0.068563 Electronic spatial extent (au): = 1353.5196 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1980 Y= 5.4484 Z= -0.3232 Tot= 9.8487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2658 YY= -25.0867 ZZ= -31.2421 XY= -9.2956 XZ= 0.5514 YZ= -0.3673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2657 YY= -0.5552 ZZ= -6.7106 XY= -9.2956 XZ= 0.5514 YZ= -0.3673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 133.8302 YYY= -100.9670 ZZZ= 6.2981 XYY= 43.9647 XXY= -19.5696 XXZ= 1.1607 XZZ= 54.4649 YZZ= -33.8087 YYZ= 1.6782 XYZ= 0.6322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.8224 YYYY= -475.5046 ZZZZ= -235.8454 XXXY= 151.6618 XXXZ= -8.9971 YYYX= 170.6170 YYYZ= 6.7526 ZZZX= -10.9999 ZZZY= 6.8216 XXYY= -199.4507 XXZZ= -177.3769 YYZZ= -114.9346 XXYZ= 1.2843 YYXZ= -2.9254 ZZXY= 64.5594 N-N= 2.626728835735D+02 E-N=-1.693562643096D+03 KE= 4.978539184370D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\P(CH3)4 O ptimization\\1,1\C,-1.1001287095,1.9897180212,1.4158410254\H,-1.458282 0804,3.0226340854,1.4240777165\H,-1.4604215683,1.4803695073,2.31358821 \H,-0.0068370899,1.9925629804,1.4223208293\C,-1.1014555834,-0.57827959 42,-0.0672499503\H,-1.4608574881,-1.1014102498,0.8229640969\H,-1.46137 92194,-1.1012354537,-0.9573873359\H,-0.0082145099,-0.586209231,-0.0679 469531\C,-3.5235243884,1.1339441909,-0.0670594764\H,-3.8971182616,2.16 14147267,-0.0669572492\H,-3.8956517388,0.6203738312,-0.9575969949\H,-3 .8958351171,0.6194657179,0.8228418102\P,-1.70721715,1.1344308337,-0.06 71142006\C,-1.1003981204,1.9897976971,-1.5501186707\H,-0.0071118242,1. 9965923849,-1.554682529\H,-1.4570383325,1.4776668951,-2.4477748573\H,- 1.4626573581,3.0212594969,-1.560840841\\Version=ES64L-G09RevD.01\HF=-5 00.8270032\RMSD=5.035e-09\RMSF=2.055e-05\Dipole=-0.000489,0.0007175,-0 .0002304\Quadrupole=5.4018978,-0.4127637,-4.9891342,-6.9110189,0.40994 25,-0.2730748\PG=C01 [X(C4H12P1)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 7 minutes 19.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:06:52 2014.