Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395861/Gau-917627.inp" -scrdir="/scratch/webmo-1704971/395861/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 917628. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(Calcall,LQA,MaxPoints=300,Stepsize=3,VeryT ight) ---------------------------------------------------------------------- 1/7=1,10=4,18=10,26=3,38=1,39=3,42=300,44=3,45=2,71=1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/7=1,10=4,18=10,26=3,39=3,42=300,44=3,45=2,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/7=1,10=4,18=10,26=3,39=3,42=300,44=3,45=2,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------------------------------- C8H11B Markovnikov BH3 styrene TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 8 B16 2 A15 3 D14 0 B 9 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.39026 B2 1.39262 B3 1.38806 B4 1.39818 B5 1.38977 B6 1.08457 B7 1.48126 B8 1.4063 B9 1.08018 B10 1.08061 B11 1.08343 B12 1.08243 B13 1.08342 B14 1.08337 B15 1.08336 B16 1.76021 B17 1.72992 B18 1.19465 B19 1.19455 A1 119.68523 A2 120.34946 A3 120.42221 A4 119.95978 A5 119.73371 A6 118.68394 A7 125.17436 A8 118.37056 A9 119.06053 A10 114.33815 A11 120.05214 A12 119.65283 A13 120.18301 A14 120.20881 A15 98.13603 A16 88.32842 A17 139.73217 A18 124.34551 D1 -0.36706 D2 0.40618 D3 -0.15912 D4 -179.51768 D5 178.17674 D6 -158.72126 D7 150.08737 D8 1.23939 D9 0.27401 D10 -178.98112 D11 -179.62833 D12 179.72565 D13 -179.91573 D14 -87.24555 D15 -87.69222 D16 -175.18759 D17 -150.04374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 300 Step size = 0.030 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390257 3 6 0 1.209847 0.000000 2.079928 4 6 0 2.412350 -0.007674 1.386648 5 6 0 2.423529 -0.006944 -0.011484 6 6 0 1.204055 0.003344 -0.694038 7 1 0 1.199770 0.011260 -1.778571 8 6 0 3.678200 -0.044182 -0.797963 9 6 0 4.925725 -0.475831 -0.313143 10 1 0 5.620171 -0.922935 -1.009304 11 1 0 4.998876 -0.831245 0.704725 12 1 0 3.532098 -0.055982 -1.871429 13 1 0 3.344864 0.001104 1.936196 14 1 0 1.215764 0.005444 3.163320 15 1 0 -0.936491 0.001883 1.934937 16 1 0 -0.936237 0.001377 -0.545096 17 1 0 3.945325 1.694092 -0.871306 18 5 0 5.004519 1.249449 -0.412195 19 1 0 5.810956 1.517556 -1.251815 20 1 0 5.031539 1.667963 0.706312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406207 1.392615 0.000000 4 C 2.782496 2.412365 1.388059 0.000000 5 C 2.423566 2.799718 2.418073 1.398177 0.000000 6 C 1.389765 2.407082 2.773974 2.406107 1.397534 7 H 2.145435 3.388369 3.858529 3.389589 2.149537 8 C 3.764021 4.280119 3.791699 2.525121 1.481261 9 C 4.958552 5.233618 4.445329 3.070100 2.563559 10 H 5.784188 6.180293 5.463161 4.107117 3.471773 11 H 5.116284 5.113676 4.115688 2.798822 2.797291 12 H 3.997637 4.808061 4.583581 3.445466 2.165808 13 H 3.864838 3.389125 2.139850 1.082434 2.154619 14 H 3.388909 2.149852 1.083422 2.142091 3.396798 15 H 2.149651 1.083372 2.151231 3.393442 3.883088 16 H 1.083361 2.149914 3.390639 3.865844 3.401887 17 H 4.381177 4.852855 4.366070 3.216267 2.438991 18 B 5.174576 5.463988 4.708644 3.396400 2.898378 19 H 6.134919 6.561306 5.879940 4.564903 3.916271 20 H 5.347650 5.344742 4.390245 3.182887 3.181550 6 7 8 9 10 6 C 0.000000 7 H 1.084570 0.000000 8 C 2.476783 2.665948 0.000000 9 C 3.771673 4.033296 1.406303 0.000000 10 H 4.523215 4.583060 2.141991 1.080184 0.000000 11 H 4.129617 4.616251 2.149819 1.080613 1.825461 12 H 2.609513 2.335144 1.083427 2.132305 2.419694 13 H 3.391342 4.289641 2.754776 2.790361 3.834950 14 H 3.857376 4.941920 4.664528 5.106979 6.137710 15 H 3.390199 4.284138 5.363417 6.296638 7.246631 16 H 2.145469 2.466594 4.621585 5.885926 6.637494 17 H 3.225618 3.345612 1.760208 2.445669 3.110143 18 B 4.009456 4.228026 1.892463 1.729916 2.335556 19 H 4.881341 4.879491 2.682099 2.374517 2.459921 20 H 4.402450 4.858164 2.650624 2.376202 3.162685 11 12 13 14 15 11 H 0.000000 12 H 3.064154 0.000000 13 H 2.223754 3.812654 0.000000 14 H 4.588756 5.542372 2.457422 0.000000 15 H 6.118505 5.870270 4.281355 2.478132 0.000000 16 H 6.122162 4.661381 4.948195 4.287595 2.480033 17 H 3.157716 2.057611 3.332991 5.155603 5.879685 18 B 2.361531 2.449803 3.134926 5.355980 6.508536 19 H 3.162972 2.837805 4.306350 6.549481 7.614506 20 H 2.499422 3.444569 2.671312 4.833322 6.316860 16 17 18 19 20 16 H 0.000000 17 H 5.177001 0.000000 18 B 6.071896 1.237086 0.000000 19 H 6.951465 1.912206 1.194648 0.000000 20 H 6.321225 1.915574 1.194547 2.112906 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0028796 1.0704246 0.9266346 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2866596720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372169170 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17660991D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.15D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-09 4.60D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.89D-12 2.00D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.34D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.24012 -10.20264 -10.19102 -10.18890 -10.18868 Alpha occ. eigenvalues -- -10.18815 -10.18771 -10.17980 -6.69597 -0.88368 Alpha occ. eigenvalues -- -0.83105 -0.76612 -0.75643 -0.65064 -0.62474 Alpha occ. eigenvalues -- -0.58716 -0.54033 -0.51735 -0.49589 -0.47207 Alpha occ. eigenvalues -- -0.45912 -0.44056 -0.43756 -0.39676 -0.39267 Alpha occ. eigenvalues -- -0.36787 -0.36050 -0.33832 -0.31406 -0.30196 Alpha occ. eigenvalues -- -0.27219 -0.26069 Alpha virt. eigenvalues -- -0.05663 -0.02878 -0.00427 0.00402 0.00908 Alpha virt. eigenvalues -- 0.01970 0.02894 0.03093 0.03780 0.04894 Alpha virt. eigenvalues -- 0.05559 0.05862 0.06104 0.06584 0.07784 Alpha virt. eigenvalues -- 0.08841 0.08923 0.09739 0.09906 0.10796 Alpha virt. eigenvalues -- 0.11467 0.12644 0.13242 0.13556 0.13997 Alpha virt. eigenvalues -- 0.14551 0.15059 0.15690 0.16032 0.16260 Alpha virt. eigenvalues -- 0.16971 0.17507 0.18670 0.18912 0.19505 Alpha virt. eigenvalues -- 0.19747 0.20220 0.20634 0.21016 0.21960 Alpha virt. eigenvalues -- 0.22102 0.22799 0.23335 0.23395 0.24315 Alpha virt. eigenvalues -- 0.24455 0.25322 0.26014 0.26741 0.28004 Alpha virt. eigenvalues -- 0.28388 0.30071 0.30806 0.31429 0.32812 Alpha virt. eigenvalues -- 0.32905 0.34282 0.35250 0.36814 0.38386 Alpha virt. eigenvalues -- 0.39404 0.41651 0.44838 0.46285 0.48237 Alpha virt. eigenvalues -- 0.48421 0.50102 0.50881 0.51068 0.51331 Alpha virt. eigenvalues -- 0.52300 0.52798 0.53483 0.53834 0.54922 Alpha virt. eigenvalues -- 0.56076 0.57509 0.57739 0.59784 0.60223 Alpha virt. eigenvalues -- 0.60844 0.61765 0.62358 0.63206 0.63990 Alpha virt. eigenvalues -- 0.64209 0.65001 0.65947 0.66212 0.67520 Alpha virt. eigenvalues -- 0.68767 0.69608 0.70708 0.71125 0.72715 Alpha virt. eigenvalues -- 0.73161 0.75635 0.76655 0.77139 0.78083 Alpha virt. eigenvalues -- 0.78449 0.79343 0.79750 0.80491 0.81920 Alpha virt. eigenvalues -- 0.82230 0.83482 0.84161 0.84967 0.85355 Alpha virt. eigenvalues -- 0.88614 0.91432 0.92346 0.93826 0.95435 Alpha virt. eigenvalues -- 0.98570 1.00056 1.03904 1.06630 1.07629 Alpha virt. eigenvalues -- 1.08540 1.10702 1.13885 1.14227 1.17809 Alpha virt. eigenvalues -- 1.19743 1.21216 1.21940 1.24560 1.26372 Alpha virt. eigenvalues -- 1.27844 1.30554 1.31771 1.32605 1.32804 Alpha virt. eigenvalues -- 1.34761 1.35776 1.38585 1.39515 1.41303 Alpha virt. eigenvalues -- 1.45579 1.48339 1.50048 1.51193 1.53330 Alpha virt. eigenvalues -- 1.55847 1.56936 1.59664 1.60538 1.62316 Alpha virt. eigenvalues -- 1.66014 1.66901 1.72599 1.74850 1.77081 Alpha virt. eigenvalues -- 1.77484 1.80747 1.84341 1.85565 1.89181 Alpha virt. eigenvalues -- 1.91390 1.92526 1.95734 1.98067 2.00023 Alpha virt. eigenvalues -- 2.04596 2.07399 2.07831 2.09577 2.14869 Alpha virt. eigenvalues -- 2.16406 2.20474 2.21529 2.23628 2.28776 Alpha virt. eigenvalues -- 2.30905 2.32244 2.33251 2.34007 2.41345 Alpha virt. eigenvalues -- 2.42996 2.45679 2.52916 2.54241 2.58461 Alpha virt. eigenvalues -- 2.59311 2.63669 2.65258 2.66165 2.68595 Alpha virt. eigenvalues -- 2.69771 2.71868 2.72591 2.74665 2.75716 Alpha virt. eigenvalues -- 2.76862 2.82230 2.83136 2.83258 2.86350 Alpha virt. eigenvalues -- 2.88725 2.90541 2.91711 2.96271 2.96799 Alpha virt. eigenvalues -- 2.99442 3.06681 3.07218 3.09972 3.11785 Alpha virt. eigenvalues -- 3.13550 3.16591 3.18444 3.20224 3.24860 Alpha virt. eigenvalues -- 3.25777 3.26353 3.28570 3.29252 3.30972 Alpha virt. eigenvalues -- 3.31768 3.32655 3.34374 3.36720 3.39304 Alpha virt. eigenvalues -- 3.39931 3.43441 3.44388 3.45983 3.47831 Alpha virt. eigenvalues -- 3.49534 3.52227 3.54284 3.55678 3.57282 Alpha virt. eigenvalues -- 3.59230 3.60012 3.60881 3.63118 3.64780 Alpha virt. eigenvalues -- 3.65785 3.68403 3.71330 3.72852 3.73378 Alpha virt. eigenvalues -- 3.74846 3.75830 3.78083 3.84404 3.86821 Alpha virt. eigenvalues -- 3.91406 3.91866 3.93263 3.94802 3.96586 Alpha virt. eigenvalues -- 4.05772 4.06752 4.11735 4.14325 4.22942 Alpha virt. eigenvalues -- 4.26538 4.53195 4.56314 4.63692 4.76690 Alpha virt. eigenvalues -- 4.81734 5.02843 5.29182 14.85668 23.65713 Alpha virt. eigenvalues -- 23.94580 23.99742 24.01190 24.06707 24.10134 Alpha virt. eigenvalues -- 24.12737 24.15920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.642418 0.207857 0.353373 -0.532391 0.163136 -0.040205 2 C 0.207857 5.280001 0.132284 0.484113 -0.490938 0.197467 3 C 0.353373 0.132284 5.737380 -0.174013 0.212295 -0.439076 4 C -0.532391 0.484113 -0.174013 7.416916 -0.034816 -0.797893 5 C 0.163136 -0.490938 0.212295 -0.034816 6.711897 -0.480074 6 C -0.040205 0.197467 -0.439076 -0.797893 -0.480074 7.057020 7 H -0.047432 0.025839 -0.006497 0.002988 -0.096433 0.447107 8 C 0.121416 -0.108610 -0.001914 -0.625606 -1.058587 0.518280 9 C -0.084406 0.035613 -0.037120 0.164709 0.404369 -0.066456 10 H -0.000469 0.000026 0.004326 0.050055 -0.043513 -0.033236 11 H -0.001784 0.000927 0.019137 0.011392 0.027447 -0.008600 12 H 0.011187 -0.000527 0.006919 0.000348 -0.113819 0.015303 13 H -0.007729 0.022744 -0.065083 0.409748 -0.067563 0.030860 14 H 0.023118 -0.075363 0.418986 -0.058251 0.035715 -0.005545 15 H -0.069614 0.426680 -0.066087 0.023992 -0.001312 0.022640 16 H 0.412965 -0.061544 0.022377 -0.008772 0.014227 -0.044464 17 H -0.030710 0.005830 -0.005527 0.105531 -0.026262 -0.081592 18 B -0.014346 0.009651 0.009888 0.072511 -0.157718 -0.006329 19 H -0.000470 0.000285 -0.000252 -0.018374 0.036557 0.017527 20 H 0.001281 0.001286 0.007750 0.065412 -0.112029 -0.013350 7 8 9 10 11 12 1 C -0.047432 0.121416 -0.084406 -0.000469 -0.001784 0.011187 2 C 0.025839 -0.108610 0.035613 0.000026 0.000927 -0.000527 3 C -0.006497 -0.001914 -0.037120 0.004326 0.019137 0.006919 4 C 0.002988 -0.625606 0.164709 0.050055 0.011392 0.000348 5 C -0.096433 -1.058587 0.404369 -0.043513 0.027447 -0.113819 6 C 0.447107 0.518280 -0.066456 -0.033236 -0.008600 0.015303 7 H 0.584926 -0.002742 0.004971 -0.000040 0.000054 0.007471 8 C -0.002742 7.230846 -0.393806 0.049719 -0.120329 0.459579 9 C 0.004971 -0.393806 5.536043 0.363587 0.437518 -0.048013 10 H -0.000040 0.049719 0.363587 0.564921 -0.037673 -0.010775 11 H 0.000054 -0.120329 0.437518 -0.037673 0.573732 0.005904 12 H 0.007471 0.459579 -0.048013 -0.010775 0.005904 0.566621 13 H -0.000416 0.024566 -0.014727 0.000037 0.002211 -0.000039 14 H 0.000097 -0.001995 0.000367 -0.000001 0.000049 0.000026 15 H -0.000413 0.001184 -0.000162 -0.000000 -0.000001 -0.000004 16 H -0.006320 0.002660 -0.000154 -0.000000 0.000000 -0.000069 17 H 0.000038 0.073458 -0.021927 0.002782 0.001701 -0.024558 18 B 0.001107 0.108713 0.121055 -0.016660 -0.010772 -0.007337 19 H -0.000004 -0.102999 0.013940 -0.013025 0.002536 0.002222 20 H 0.000030 0.044288 -0.048313 0.002290 -0.012065 0.001254 13 14 15 16 17 18 1 C -0.007729 0.023118 -0.069614 0.412965 -0.030710 -0.014346 2 C 0.022744 -0.075363 0.426680 -0.061544 0.005830 0.009651 3 C -0.065083 0.418986 -0.066087 0.022377 -0.005527 0.009888 4 C 0.409748 -0.058251 0.023992 -0.008772 0.105531 0.072511 5 C -0.067563 0.035715 -0.001312 0.014227 -0.026262 -0.157718 6 C 0.030860 -0.005545 0.022640 -0.044464 -0.081592 -0.006329 7 H -0.000416 0.000097 -0.000413 -0.006320 0.000038 0.001107 8 C 0.024566 -0.001995 0.001184 0.002660 0.073458 0.108713 9 C -0.014727 0.000367 -0.000162 -0.000154 -0.021927 0.121055 10 H 0.000037 -0.000001 -0.000000 -0.000000 0.002782 -0.016660 11 H 0.002211 0.000049 -0.000001 0.000000 0.001701 -0.010772 12 H -0.000039 0.000026 -0.000004 -0.000069 -0.024558 -0.007337 13 H 0.571594 -0.005838 -0.000432 0.000100 -0.000198 0.000794 14 H -0.005838 0.585482 -0.005549 -0.000404 0.000017 0.000237 15 H -0.000432 -0.005549 0.586763 -0.005646 -0.000004 -0.000247 16 H 0.000100 -0.000404 -0.005646 0.586758 0.000026 0.000010 17 H -0.000198 0.000017 -0.000004 0.000026 0.621610 0.316755 18 B 0.000794 0.000237 -0.000247 0.000010 0.316755 3.819053 19 H -0.000049 0.000000 -0.000000 -0.000000 -0.018717 0.447805 20 H 0.000421 0.000014 0.000001 0.000000 -0.013778 0.454736 19 20 1 C -0.000470 0.001281 2 C 0.000285 0.001286 3 C -0.000252 0.007750 4 C -0.018374 0.065412 5 C 0.036557 -0.112029 6 C 0.017527 -0.013350 7 H -0.000004 0.000030 8 C -0.102999 0.044288 9 C 0.013940 -0.048313 10 H -0.013025 0.002290 11 H 0.002536 -0.012065 12 H 0.002222 0.001254 13 H -0.000049 0.000421 14 H 0.000000 0.000014 15 H -0.000000 0.000001 16 H -0.000000 0.000000 17 H -0.018717 -0.013778 18 B 0.447805 0.454736 19 H 0.683062 -0.014921 20 H -0.014921 0.667005 Mulliken charges: 1 1 C -0.107194 2 C -0.093619 3 C -0.129145 4 C -0.557599 5 C 1.077421 6 C -0.289384 7 H 0.085670 8 C -0.218119 9 C -0.367088 10 H 0.117649 11 H 0.108614 12 H 0.128306 13 H 0.098999 14 H 0.088839 15 H 0.088213 16 H 0.088252 17 H 0.095525 18 B -0.148906 19 H -0.035123 20 H -0.031311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018942 2 C -0.005406 3 C -0.040306 4 C -0.458600 5 C 1.077421 6 C -0.203714 8 C -0.089813 9 C -0.140825 18 B -0.119815 APT charges: 1 1 C -0.330926 2 C -0.550950 3 C -0.484081 4 C -1.035767 5 C 0.596967 6 C -0.538092 7 H 0.334971 8 C -0.357303 9 C -0.807843 10 H 0.894699 11 H 0.344029 12 H 0.369326 13 H 0.714140 14 H 0.590523 15 H 0.355925 16 H 0.238241 17 H -0.201904 18 B -0.871542 19 H 0.616732 20 H 0.122852 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.092684 2 C -0.195025 3 C 0.106443 4 C -0.321627 5 C 0.596967 6 C -0.203121 8 C 0.012023 9 C 0.430886 18 B -0.333861 Electronic spatial extent (au): = 2649.5477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2222 Y= -1.8761 Z= -0.0833 Tot= 2.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9386 YY= -63.3799 ZZ= -50.4629 XY= -10.8753 XZ= -0.2092 YZ= 0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0114 YY= -2.4528 ZZ= 10.4642 XY= -10.8753 XZ= -0.2092 YZ= 0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -508.9595 YYY= -29.0306 ZZZ= -34.8477 XYY= -160.3427 XXY= -69.0519 XXZ= -9.1229 XZZ= -130.2570 YZZ= -10.2942 YYZ= -15.6432 XYZ= 3.8297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3955.4665 YYYY= -202.2783 ZZZZ= -444.5158 XXXY= -460.9435 XXXZ= 85.4051 YYYX= -147.4613 YYYZ= 13.2331 ZZZX= 57.4335 ZZZY= 14.7049 XXYY= -693.0613 XXZZ= -620.6900 YYZZ= -124.6426 XXYZ= 28.7090 YYXZ= 20.7113 ZZXY= -53.7915 N-N= 3.992866596720D+02 E-N=-1.576577586951D+03 KE= 3.347845928081D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 218.418 6.453 129.108 -6.402 -3.515 183.116 Calling FoFJK, ICntrl= 100127 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 -0.000002433 0.000001137 -0.000004721 2 6 -0.000001899 0.000000287 -0.000002787 3 6 0.000000607 -0.000000522 0.000000239 4 6 -0.000000739 -0.000003130 0.000004519 5 6 0.000000700 0.000009135 0.000016288 6 6 0.000000011 0.000002386 0.000001575 7 1 -0.000002682 -0.000003946 0.000000409 8 6 0.000012836 0.000010761 -0.000022542 9 6 0.000011768 -0.000014794 0.000003421 10 1 -0.000001748 -0.000000591 0.000002058 11 1 -0.000018133 0.000010698 0.000000673 12 1 -0.000000226 -0.000007507 0.000000221 13 1 0.000001873 -0.000009626 -0.000004948 14 1 -0.000000089 0.000001032 -0.000000214 15 1 -0.000000068 0.000000078 0.000000211 16 1 -0.000000063 0.000000161 -0.000000416 17 1 -0.000011174 -0.000010519 0.000004351 18 5 -0.000022762 -0.000013878 0.000000362 19 1 0.000004064 0.000015464 0.000004248 20 1 0.000030154 0.000013369 -0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030154 RMS 0.000008733 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000001( 1) 3 C 2 0.000006( 2) 1 0.000017( 20) 4 C 3 0.000002( 3) 2 0.000013( 21) 1 0.000080( 38) 0 5 C 4 -0.000005( 4) 3 -0.000003( 22) 2 0.000054( 39) 0 6 C 1 -0.000000( 5) 2 0.000010( 23) 3 0.000059( 40) 0 7 H 6 -0.000000( 6) 1 -0.000005( 24) 2 -0.000007( 41) 0 8 C 5 0.000012( 7) 6 0.000011( 25) 1 -0.000029( 42) 0 9 C 8 0.000001( 8) 5 -0.000042( 26) 6 -0.000029( 43) 0 10 H 9 -0.000002( 9) 8 0.000001( 27) 5 -0.000003( 44) 0 11 H 9 -0.000004( 10) 8 -0.000040( 28) 5 -0.000012( 45) 0 12 H 8 -0.000000( 11) 5 -0.000000( 29) 6 -0.000014( 46) 0 13 H 4 -0.000001( 12) 5 -0.000011( 30) 6 -0.000017( 47) 0 14 H 3 -0.000000( 13) 4 0.000000( 31) 5 0.000002( 48) 0 15 H 2 0.000000( 14) 1 0.000000( 32) 6 -0.000000( 49) 0 16 H 1 0.000000( 15) 2 0.000001( 33) 3 0.000000( 50) 0 17 H 8 -0.000012( 16) 2 -0.000034( 34) 3 -0.000005( 51) 0 18 B 9 0.000015( 17) 2 0.000035( 35) 3 0.000003( 52) 0 19 H 18 0.000003( 18) 1 -0.000050( 36) 2 0.000009( 53) 0 20 H 18 0.000003( 19) 19 -0.000074( 37) 1 -0.000010( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000080303 RMS 0.000023763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.0300 bohr. Integration on MW PES will use step size of 0.0398 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357770 -0.088934 -0.279978 2 6 0 -2.357673 -0.088881 1.110278 3 6 0 -1.147811 -0.088927 1.799886 4 6 0 0.054685 -0.096556 1.106525 5 6 0 0.065636 -0.095770 -0.291551 6 6 0 -1.153765 -0.085633 -0.974059 7 1 0 -1.158084 -0.077681 -2.058598 8 6 0 1.320564 -0.130666 -1.078316 9 6 0 2.569254 -0.563429 -0.592843 10 1 0 3.261123 -1.014182 -1.289340 11 1 0 2.640114 -0.921353 0.424354 12 1 0 1.173727 -0.146396 -2.151672 13 1 0 0.987264 -0.087773 1.655957 14 1 0 -1.141843 -0.083525 2.883279 15 1 0 -3.294138 -0.086968 1.655002 16 1 0 -3.294040 -0.087579 -0.825019 17 1 0 1.583350 1.593515 -1.152280 18 5 0 2.647945 1.157800 -0.691767 19 1 0 3.449321 1.432020 -1.534160 20 1 0 2.669913 1.582458 0.424449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406208 1.392596 0.000000 4 C 2.782514 2.412373 1.388094 0.000000 5 C 2.423443 2.799570 2.417976 1.398118 0.000000 6 C 1.389743 2.407045 2.773954 2.406097 1.397448 7 H 2.145427 3.388349 3.858513 3.389567 2.149482 8 C 3.764203 4.280317 3.791921 2.525301 1.481574 9 C 4.959697 5.234541 4.445996 3.070648 2.564681 10 H 5.783325 6.179419 5.462428 4.106514 3.471340 11 H 5.115452 5.112864 4.115021 2.798230 2.796792 12 H 3.997250 4.807745 4.583411 3.445372 2.165752 13 H 3.864855 3.389155 2.139922 1.082431 2.154588 14 H 3.388909 2.149838 1.083423 2.142126 3.396718 15 H 2.149637 1.083372 2.151212 3.393454 3.882940 16 H 1.083361 2.149921 3.390637 3.865863 3.401775 17 H 4.373096 4.845750 4.359488 3.208638 2.428579 18 B 5.175046 5.464228 4.708548 3.395918 2.898264 19 H 6.132584 6.559525 5.879011 4.564353 3.915042 20 H 5.344845 5.342317 4.388664 3.181781 3.179837 6 7 8 9 10 6 C 0.000000 7 H 1.084576 0.000000 8 C 2.476934 2.665981 0.000000 9 C 3.772862 4.034531 1.407905 0.000000 10 H 4.522482 4.582377 2.142639 1.080264 0.000000 11 H 4.128863 4.615532 2.150446 1.080657 1.825108 12 H 2.609154 2.334679 1.083468 2.133392 2.419482 13 H 3.391312 4.289585 2.754846 2.790348 3.834507 14 H 3.857357 4.941906 4.664751 5.107442 6.137017 15 H 3.390157 4.284114 5.363619 6.297554 7.245711 16 H 2.145459 2.466601 4.621751 5.887152 6.636592 17 H 3.216069 3.336131 1.745659 2.436675 3.103834 18 B 4.009840 4.228534 1.889843 1.725865 2.334649 19 H 4.879077 4.876722 2.679811 2.375377 2.465616 20 H 4.399871 4.855424 2.648365 2.376940 3.166882 11 12 13 14 15 11 H 0.000000 12 H 3.063782 0.000000 13 H 2.223424 3.812643 0.000000 14 H 4.588187 5.542251 2.457526 0.000000 15 H 6.117682 5.869934 4.281402 2.478114 0.000000 16 H 6.121299 4.660945 4.948212 4.287591 2.480021 17 H 3.150727 2.047892 3.326897 5.150231 5.873223 18 B 2.359802 2.450627 3.133867 5.355775 6.508849 19 H 3.166853 2.837437 4.306779 6.549002 7.612642 20 H 2.503987 3.444402 2.671627 4.832269 6.314360 16 17 18 19 20 16 H 0.000000 17 H 5.169343 0.000000 18 B 6.072554 1.239065 0.000000 19 H 6.948740 1.911481 1.194582 0.000000 20 H 6.318143 1.914893 1.194468 2.113352 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0058539 1.0705152 0.9265172 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3327672749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -4.455521 -0.168382 -0.529073 Rot= 1.000000 0.000067 -0.000021 -0.000030 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372175536 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17516181D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.14D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-09 4.55D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.88D-12 2.00D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.33D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000027028 -0.000009851 0.000005450 2 6 -0.000010282 -0.000002229 0.000007272 3 6 -0.000005914 -0.000010227 -0.000000516 4 6 -0.000007672 -0.000005336 -0.000010442 5 6 -0.000048620 0.000011782 0.000013668 6 6 -0.000032719 -0.000016083 0.000004839 7 1 -0.000005935 -0.000005268 0.000000548 8 6 -0.000005344 0.000431132 -0.000089319 9 6 0.000223347 0.000190159 0.000064845 10 1 -0.000026528 -0.000032158 0.000005682 11 1 -0.000035662 -0.000006740 -0.000007310 12 1 -0.000010882 -0.000033340 0.000000797 13 1 0.000002237 -0.000009857 -0.000007712 14 1 0.000000131 -0.000000361 -0.000000237 15 1 -0.000000404 0.000000236 0.000001668 16 1 -0.000002617 -0.000001108 0.000001205 17 1 -0.000074969 -0.000189326 -0.000008504 18 5 0.000160489 -0.000427673 0.000079196 19 1 -0.000062988 0.000059880 -0.000020561 20 1 -0.000028639 0.000056368 -0.000040569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431132 RMS 0.000096973 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000019( 1) 3 C 2 0.000048( 2) 1 0.000207( 20) 4 C 3 0.000042( 3) 2 0.000240( 21) 1 -0.000084( 38) 0 5 C 4 -0.000029( 4) 3 0.000144( 22) 2 -0.000023( 39) 0 6 C 1 0.000004( 5) 2 0.000112( 23) 3 -0.000087( 40) 0 7 H 6 -0.000001( 6) 1 -0.000012( 24) 2 -0.000009( 41) 0 8 C 5 0.000124( 7) 6 0.000118( 25) 1 -0.000023( 42) 0 9 C 8 0.000275( 8) 5 -0.000080( 26) 6 0.000210( 43) 0 10 H 9 -0.000007( 9) 8 -0.000019( 27) 5 -0.000072( 44) 0 11 H 9 -0.000007( 10) 8 -0.000067( 28) 5 0.000028( 45) 0 12 H 8 0.000001( 11) 5 -0.000021( 29) 6 -0.000063( 46) 0 13 H 4 -0.000002( 12) 5 -0.000016( 30) 6 -0.000017( 47) 0 14 H 3 -0.000000( 13) 4 -0.000000( 31) 5 -0.000001( 48) 0 15 H 2 0.000001( 14) 1 0.000003( 32) 6 -0.000000( 49) 0 16 H 1 0.000002( 15) 2 -0.000005( 33) 3 -0.000002( 50) 0 17 H 8 -0.000198( 16) 2 -0.000101( 34) 3 -0.000124( 51) 0 18 B 9 -0.000294( 17) 2 0.000249( 35) 3 0.000060( 52) 0 19 H 18 -0.000015( 18) 1 -0.000099( 36) 2 -0.000059( 53) 0 20 H 18 -0.000019( 19) 19 -0.000031( 37) 1 0.000133( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000293591 RMS 0.000103233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03980 NET REACTION COORDINATE UP TO THIS POINT = 0.03980 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357915 -0.088990 -0.279928 2 6 0 -2.357722 -0.088885 1.110328 3 6 0 -1.147848 -0.088983 1.799882 4 6 0 0.054648 -0.096598 1.106449 5 6 0 0.065363 -0.095742 -0.291562 6 6 0 -1.153954 -0.085736 -0.974035 7 1 0 -1.158319 -0.077829 -2.058578 8 6 0 1.320543 -0.128286 -1.078679 9 6 0 2.570389 -0.562222 -0.592479 10 1 0 3.259730 -1.016623 -1.289211 11 1 0 2.638724 -0.922495 0.424094 12 1 0 1.172967 -0.148094 -2.151905 13 1 0 0.987309 -0.087982 1.655738 14 1 0 -1.141837 -0.083623 2.883275 15 1 0 -3.294160 -0.086942 1.655098 16 1 0 -3.294214 -0.087667 -0.824921 17 1 0 1.578743 1.581558 -1.152990 18 5 0 2.649008 1.155138 -0.691317 19 1 0 3.445168 1.435501 -1.536504 20 1 0 2.666430 1.585882 0.422532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390256 0.000000 3 C 2.406215 1.392581 0.000000 4 C 2.782546 2.412386 1.388129 0.000000 5 C 2.423315 2.799407 2.417863 1.398052 0.000000 6 C 1.389718 2.406997 2.773925 2.406087 1.397356 7 H 2.145403 3.388312 3.858490 3.389549 2.149433 8 C 3.764386 4.280530 3.792177 2.525525 1.481921 9 C 4.960828 5.235444 4.446642 3.071174 2.565796 10 H 5.782481 6.178532 5.461662 4.105872 3.470923 11 H 5.114370 5.111781 4.114081 2.797349 2.796046 12 H 3.996864 4.807435 4.583262 3.445310 2.165734 13 H 3.864884 3.389204 2.140017 1.082427 2.154535 14 H 3.388913 2.149825 1.083423 2.142162 3.396626 15 H 2.149624 1.083372 2.151192 3.393468 3.882777 16 H 1.083362 2.149931 3.390645 3.865895 3.401660 17 H 4.364659 4.838259 4.352524 3.200647 2.417792 18 B 5.175556 5.464510 4.708505 3.395513 2.898229 19 H 6.130157 6.557667 5.878036 4.563787 3.913779 20 H 5.342536 5.340414 4.387594 3.181177 3.178575 6 7 8 9 10 6 C 0.000000 7 H 1.084581 0.000000 8 C 2.477075 2.665990 0.000000 9 C 3.774037 4.035758 1.409540 0.000000 10 H 4.521780 4.581748 2.143341 1.080327 0.000000 11 H 4.127874 4.614613 2.150975 1.080688 1.824807 12 H 2.608798 2.334210 1.083506 2.134502 2.419331 13 H 3.391271 4.289518 2.754942 2.790255 3.833927 14 H 3.857330 4.941885 4.665018 5.107890 6.136279 15 H 3.390107 4.284075 5.363836 6.298446 7.244773 16 H 2.145448 2.466588 4.621907 5.888360 6.635714 17 H 3.206171 3.326434 1.730826 2.427618 3.097550 18 B 4.010265 4.229107 1.887338 1.721997 2.333881 19 H 4.876726 4.873891 2.677511 2.376409 2.471529 20 H 4.397732 4.853096 2.646397 2.377776 3.170977 11 12 13 14 15 11 H 0.000000 12 H 3.063317 0.000000 13 H 2.222731 3.812641 0.000000 14 H 4.587366 5.542158 2.457667 0.000000 15 H 6.116587 5.869603 4.281469 2.478089 0.000000 16 H 6.120190 4.660498 4.948242 4.287594 2.480019 17 H 3.143412 2.038181 3.320560 5.144495 5.866383 18 B 2.358136 2.451618 3.132931 5.355627 6.509199 19 H 3.170874 2.837145 4.307259 6.548496 7.610696 20 H 2.508530 3.444537 2.672464 4.831708 6.312385 16 17 18 19 20 16 H 0.000000 17 H 5.161361 0.000000 18 B 6.073245 1.241146 0.000000 19 H 6.945909 1.911009 1.194493 0.000000 20 H 6.315551 1.914511 1.194363 2.113496 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0086702 1.0705991 0.9264005 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3773688412 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000251 -0.000120 -0.000081 Rot= 1.000000 0.000069 -0.000021 -0.000029 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372194788 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17365344D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.26D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.12D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.49D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 2.01D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.33D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000052571 -0.000020529 0.000020496 2 6 -0.000017751 -0.000001313 0.000019941 3 6 -0.000013759 -0.000020908 -0.000001954 4 6 -0.000014115 -0.000013954 -0.000030268 5 6 -0.000104749 0.000001298 -0.000006136 6 6 -0.000069996 -0.000039555 0.000007696 7 1 -0.000006734 -0.000002994 0.000000417 8 6 -0.000026958 0.000894725 -0.000135900 9 6 0.000435571 0.000445603 0.000136756 10 1 -0.000048540 -0.000072078 0.000005532 11 1 -0.000038653 -0.000038067 -0.000012790 12 1 -0.000023222 -0.000053492 -0.000002742 13 1 0.000000774 -0.000002483 -0.000005832 14 1 0.000000308 -0.000003174 -0.000000108 15 1 -0.000000713 0.000000821 0.000002961 16 1 -0.000005393 -0.000002517 0.000003292 17 1 -0.000140308 -0.000379042 -0.000024665 18 5 0.000385773 -0.000891569 0.000157439 19 1 -0.000137796 0.000100521 -0.000065579 20 1 -0.000121167 0.000098707 -0.000068555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894725 RMS 0.000202474 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000037( 1) 3 C 2 0.000088( 2) 1 0.000401( 20) 4 C 3 0.000086( 3) 2 0.000483( 21) 1 -0.000389( 38) 0 5 C 4 -0.000050( 4) 3 0.000310( 22) 2 -0.000171( 39) 0 6 C 1 0.000008( 5) 2 0.000214( 23) 3 -0.000330( 40) 0 7 H 6 -0.000000( 6) 1 -0.000014( 24) 2 -0.000005( 41) 0 8 C 5 0.000238( 7) 6 0.000229( 25) 1 0.000022( 42) 0 9 C 8 0.000573( 8) 5 -0.000086( 26) 6 0.000513( 43) 0 10 H 9 -0.000005( 9) 8 -0.000039( 27) 5 -0.000152( 44) 0 11 H 9 -0.000002( 10) 8 -0.000061( 28) 5 0.000084( 45) 0 12 H 8 0.000006( 11) 5 -0.000044( 29) 6 -0.000101( 46) 0 13 H 4 -0.000002( 12) 5 -0.000011( 30) 6 -0.000004( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000006( 48) 0 15 H 2 0.000002( 14) 1 0.000005( 32) 6 -0.000001( 49) 0 16 H 1 0.000003( 15) 2 -0.000011( 33) 3 -0.000004( 50) 0 17 H 8 -0.000395( 16) 2 -0.000162( 34) 3 -0.000253( 51) 0 18 B 9 -0.000654( 17) 2 0.000483( 35) 3 0.000084( 52) 0 19 H 18 -0.000024( 18) 1 -0.000123( 36) 2 -0.000142( 53) 0 20 H 18 -0.000032( 19) 19 0.000081( 37) 1 0.000305( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000653919 RMS 0.000221628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03976 NET REACTION COORDINATE UP TO THIS POINT = 0.07956 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358056 -0.089044 -0.279873 2 6 0 -2.357769 -0.088889 1.110382 3 6 0 -1.147884 -0.089039 1.799877 4 6 0 0.054609 -0.096632 1.106370 5 6 0 0.065080 -0.095742 -0.291579 6 6 0 -1.154145 -0.085844 -0.974015 7 1 0 -1.158532 -0.077915 -2.058563 8 6 0 1.320490 -0.125901 -1.079023 9 6 0 2.571532 -0.561012 -0.592124 10 1 0 3.258291 -1.018997 -1.289167 11 1 0 2.637526 -0.923764 0.423765 12 1 0 1.172190 -0.149790 -2.152109 13 1 0 0.987333 -0.088039 1.655547 14 1 0 -1.141827 -0.083719 2.883272 15 1 0 -3.294183 -0.086916 1.655192 16 1 0 -3.294385 -0.087740 -0.824814 17 1 0 1.574230 1.569549 -1.153855 18 5 0 2.650117 1.152508 -0.690852 19 1 0 3.441048 1.438807 -1.538808 20 1 0 2.662516 1.589169 0.420638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390255 0.000000 3 C 2.406217 1.392561 0.000000 4 C 2.782567 2.412395 1.388164 0.000000 5 C 2.423174 2.799240 2.417751 1.397989 0.000000 6 C 1.389692 2.406955 2.773901 2.406077 1.397257 7 H 2.145395 3.388289 3.858472 3.389523 2.149367 8 C 3.764532 4.280708 3.792400 2.525718 1.482239 9 C 4.961965 5.236357 4.447301 3.071715 2.566925 10 H 5.781595 6.177627 5.460897 4.105233 3.470472 11 H 5.113482 5.110913 4.113366 2.796704 2.795498 12 H 3.996448 4.807096 4.583082 3.445214 2.165684 13 H 3.864904 3.389236 2.140090 1.082425 2.154509 14 H 3.388912 2.149810 1.083424 2.142197 3.396535 15 H 2.149608 1.083371 2.151171 3.393481 3.882609 16 H 1.083363 2.149938 3.390645 3.865917 3.401531 17 H 4.356334 4.830922 4.345728 3.192808 2.407124 18 B 5.176114 5.464836 4.708501 3.395146 2.898269 19 H 6.127712 6.555787 5.877026 4.563168 3.912490 20 H 5.339781 5.338061 4.386095 3.180146 3.176925 6 7 8 9 10 6 C 0.000000 7 H 1.084586 0.000000 8 C 2.477186 2.665962 0.000000 9 C 3.775221 4.036980 1.411204 0.000000 10 H 4.521028 4.581041 2.144028 1.080397 0.000000 11 H 4.127065 4.613834 2.151636 1.080728 1.824433 12 H 2.608416 2.333706 1.083549 2.135607 2.419093 13 H 3.391243 4.289459 2.755050 2.790236 3.833442 14 H 3.857307 4.941867 4.665251 5.108348 6.135555 15 H 3.390058 4.284048 5.364016 6.299350 7.243822 16 H 2.145436 2.466598 4.622030 5.889577 6.634790 17 H 3.196357 3.316719 1.715965 2.418562 3.091107 18 B 4.010749 4.229702 1.884917 1.718160 2.333087 19 H 4.874356 4.871009 2.675160 2.377298 2.477201 20 H 4.395182 4.850363 2.644141 2.378496 3.175045 11 12 13 14 15 11 H 0.000000 12 H 3.062902 0.000000 13 H 2.222354 3.812641 0.000000 14 H 4.586759 5.542031 2.457774 0.000000 15 H 6.115709 5.869241 4.281517 2.478069 0.000000 16 H 6.119269 4.660028 4.948263 4.287589 2.480006 17 H 3.136254 2.028367 3.314330 5.138935 5.859699 18 B 2.356572 2.452656 3.131995 5.355507 6.509593 19 H 3.174757 2.836810 4.307654 6.547948 7.608732 20 H 2.513058 3.444427 2.672876 4.830750 6.309965 16 17 18 19 20 16 H 0.000000 17 H 5.153474 0.000000 18 B 6.073983 1.243313 0.000000 19 H 6.943068 1.910574 1.194391 0.000000 20 H 6.312516 1.914101 1.194251 2.113800 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0114803 1.0706799 0.9262825 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4222840274 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000254 -0.000123 -0.000084 Rot= 1.000000 0.000069 -0.000021 -0.000029 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372228213 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17213270D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.11D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.50D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.86D-12 2.02D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.32D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000081553 -0.000030353 0.000032059 2 6 -0.000027124 -0.000003280 0.000031267 3 6 -0.000021620 -0.000031420 -0.000002183 4 6 -0.000022718 -0.000017963 -0.000046281 5 6 -0.000167469 -0.000005916 -0.000007888 6 6 -0.000110499 -0.000062765 0.000011853 7 1 -0.000010397 -0.000004235 0.000000680 8 6 -0.000045412 0.001400485 -0.000212253 9 6 0.000680417 0.000695028 0.000206689 10 1 -0.000074567 -0.000113515 0.000004840 11 1 -0.000059150 -0.000062104 -0.000019664 12 1 -0.000038067 -0.000086664 -0.000006270 13 1 0.000001255 -0.000002252 -0.000009286 14 1 0.000000453 -0.000004422 -0.000000112 15 1 -0.000001103 0.000001170 0.000004573 16 1 -0.000008403 -0.000003315 0.000005230 17 1 -0.000221378 -0.000597596 -0.000043546 18 5 0.000610488 -0.001385986 0.000256575 19 1 -0.000208787 0.000158663 -0.000103746 20 1 -0.000194367 0.000156442 -0.000102538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400485 RMS 0.000316539 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000057( 1) 3 C 2 0.000138( 2) 1 0.000632( 20) 4 C 3 0.000137( 3) 2 0.000756( 21) 1 -0.000555( 38) 0 5 C 4 -0.000075( 4) 3 0.000490( 22) 2 -0.000247( 39) 0 6 C 1 0.000010( 5) 2 0.000332( 23) 3 -0.000497( 40) 0 7 H 6 -0.000001( 6) 1 -0.000021( 24) 2 -0.000008( 41) 0 8 C 5 0.000377( 7) 6 0.000350( 25) 1 0.000049( 42) 0 9 C 8 0.000905( 8) 5 -0.000120( 26) 6 0.000777( 43) 0 10 H 9 -0.000004( 9) 8 -0.000064( 27) 5 -0.000237( 44) 0 11 H 9 -0.000002( 10) 8 -0.000092( 28) 5 0.000135( 45) 0 12 H 8 0.000012( 11) 5 -0.000071( 29) 6 -0.000163( 46) 0 13 H 4 -0.000004( 12) 5 -0.000018( 30) 6 -0.000004( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000008( 48) 0 15 H 2 0.000003( 14) 1 0.000007( 32) 6 -0.000002( 49) 0 16 H 1 0.000005( 15) 2 -0.000018( 33) 3 -0.000006( 50) 0 17 H 8 -0.000622( 16) 2 -0.000248( 34) 3 -0.000412( 51) 0 18 B 9 -0.001011( 17) 2 0.000764( 35) 3 0.000192( 52) 0 19 H 18 -0.000032( 18) 1 -0.000174( 36) 2 -0.000226( 53) 0 20 H 18 -0.000046( 19) 19 0.000136( 37) 1 0.000483( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001011002 RMS 0.000344392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.11935 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358195 -0.089095 -0.279819 2 6 0 -2.357815 -0.088895 1.110435 3 6 0 -1.147921 -0.089091 1.799874 4 6 0 0.054571 -0.096661 1.106293 5 6 0 0.064793 -0.095756 -0.291593 6 6 0 -1.154334 -0.085951 -0.973994 7 1 0 -1.158741 -0.077999 -2.058548 8 6 0 1.320421 -0.123519 -1.079378 9 6 0 2.572679 -0.559822 -0.591777 10 1 0 3.256845 -1.021351 -1.289142 11 1 0 2.636335 -0.925057 0.423415 12 1 0 1.171394 -0.151558 -2.152310 13 1 0 0.987359 -0.088079 1.655357 14 1 0 -1.141819 -0.083805 2.883270 15 1 0 -3.294206 -0.086893 1.655285 16 1 0 -3.294555 -0.087804 -0.824707 17 1 0 1.569699 1.557428 -1.154777 18 5 0 2.651245 1.149927 -0.690372 19 1 0 3.436954 1.442086 -1.541035 20 1 0 2.658552 1.592423 0.418731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390253 0.000000 3 C 2.406218 1.392542 0.000000 4 C 2.782588 2.412402 1.388200 0.000000 5 C 2.423026 2.799064 2.417634 1.397923 0.000000 6 C 1.389665 2.406911 2.773878 2.406067 1.397155 7 H 2.145388 3.388266 3.858453 3.389497 2.149298 8 C 3.764664 4.280876 3.792623 2.525916 1.482557 9 C 4.963106 5.237277 4.447971 3.072268 2.568065 10 H 5.780701 6.176718 5.460136 4.104597 3.470017 11 H 5.112602 5.110059 4.112672 2.796081 2.794960 12 H 3.996014 4.806740 4.582891 3.445113 2.165629 13 H 3.864923 3.389267 2.140164 1.082422 2.154483 14 H 3.388912 2.149795 1.083426 2.142233 3.396440 15 H 2.149592 1.083371 2.151151 3.393492 3.882433 16 H 1.083363 2.149944 3.390644 3.865939 3.401397 17 H 4.347981 4.823581 4.338945 3.184974 2.396424 18 B 5.176700 5.465188 4.708519 3.394806 2.898359 19 H 6.125270 6.553896 5.875990 4.562522 3.911206 20 H 5.336967 5.335656 4.384550 3.179066 3.175231 6 7 8 9 10 6 C 0.000000 7 H 1.084592 0.000000 8 C 2.477283 2.665913 0.000000 9 C 3.776410 4.038202 1.412893 0.000000 10 H 4.520264 4.580316 2.144724 1.080467 0.000000 11 H 4.126260 4.613052 2.152319 1.080769 1.824049 12 H 2.608016 2.333181 1.083596 2.136714 2.418823 13 H 3.391215 4.289398 2.755170 2.790232 3.832967 14 H 3.857285 4.941850 4.665488 5.108820 6.134839 15 H 3.390008 4.284021 5.364186 6.300261 7.242867 16 H 2.145422 2.466609 4.622135 5.890798 6.633856 17 H 3.186493 3.306934 1.701002 2.409499 3.084576 18 B 4.011268 4.230332 1.882574 1.714391 2.332322 19 H 4.871998 4.868151 2.672819 2.378171 2.482823 20 H 4.392576 4.847571 2.641852 2.379214 3.179087 11 12 13 14 15 11 H 0.000000 12 H 3.062468 0.000000 13 H 2.222012 3.812641 0.000000 14 H 4.586179 5.541896 2.457882 0.000000 15 H 6.114845 5.868862 4.281564 2.478049 0.000000 16 H 6.118354 4.659539 4.948283 4.287585 2.479992 17 H 3.129078 2.018502 3.308121 5.133400 5.853017 18 B 2.355059 2.453790 3.131074 5.355403 6.510009 19 H 3.178588 2.836568 4.307998 6.547364 7.606757 20 H 2.517583 3.444323 2.673241 4.829752 6.307494 16 17 18 19 20 16 H 0.000000 17 H 5.145552 0.000000 18 B 6.074748 1.245580 0.000000 19 H 6.940238 1.910272 1.194288 0.000000 20 H 6.309420 1.913832 1.194138 2.114047 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0142322 1.0707561 0.9261632 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4666853332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000255 -0.000127 -0.000084 Rot= 1.000000 0.000070 -0.000021 -0.000028 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372277161 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17060666D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.09D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.81D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-09 4.52D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 2.02D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.32D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000112295 -0.000039533 0.000044121 2 6 -0.000036957 -0.000005053 0.000042932 3 6 -0.000030238 -0.000041489 -0.000002249 4 6 -0.000031224 -0.000022851 -0.000062721 5 6 -0.000237045 -0.000017953 -0.000008243 6 6 -0.000153407 -0.000087424 0.000017408 7 1 -0.000014181 -0.000005962 0.000001046 8 6 -0.000072052 0.001951023 -0.000303019 9 6 0.000947162 0.000956914 0.000283414 10 1 -0.000102816 -0.000158526 0.000004594 11 1 -0.000082342 -0.000088609 -0.000027312 12 1 -0.000054628 -0.000125178 -0.000010120 13 1 0.000001803 -0.000002607 -0.000012889 14 1 0.000000529 -0.000005678 -0.000000096 15 1 -0.000001514 0.000001468 0.000006240 16 1 -0.000011578 -0.000004121 0.000007234 17 1 -0.000311476 -0.000839893 -0.000063926 18 5 0.000862549 -0.001904028 0.000367357 19 1 -0.000287101 0.000221385 -0.000144051 20 1 -0.000273188 0.000218113 -0.000139721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951023 RMS 0.000439457 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000077( 1) 3 C 2 0.000190( 2) 1 0.000874( 20) 4 C 3 0.000191( 3) 2 0.001042( 21) 1 -0.000694( 38) 0 5 C 4 -0.000100( 4) 3 0.000679( 22) 2 -0.000309( 39) 0 6 C 1 0.000010( 5) 2 0.000454( 23) 3 -0.000658( 40) 0 7 H 6 -0.000001( 6) 1 -0.000029( 24) 2 -0.000011( 41) 0 8 C 5 0.000528( 7) 6 0.000479( 25) 1 0.000082( 42) 0 9 C 8 0.001270( 8) 5 -0.000159( 26) 6 0.001041( 43) 0 10 H 9 -0.000003( 9) 8 -0.000091( 27) 5 -0.000330( 44) 0 11 H 9 -0.000002( 10) 8 -0.000127( 28) 5 0.000192( 45) 0 12 H 8 0.000019( 11) 5 -0.000102( 29) 6 -0.000235( 46) 0 13 H 4 -0.000005( 12) 5 -0.000025( 30) 6 -0.000005( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000010( 48) 0 15 H 2 0.000004( 14) 1 0.000009( 32) 6 -0.000003( 49) 0 16 H 1 0.000006( 15) 2 -0.000025( 33) 3 -0.000007( 50) 0 17 H 8 -0.000874( 16) 2 -0.000345( 34) 3 -0.000588( 51) 0 18 B 9 -0.001381( 17) 2 0.001084( 35) 3 0.000331( 52) 0 19 H 18 -0.000043( 18) 1 -0.000230( 36) 2 -0.000315( 53) 0 20 H 18 -0.000061( 19) 19 0.000195( 37) 1 0.000673( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001381337 RMS 0.000474566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.15914 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358331 -0.089142 -0.279765 2 6 0 -2.357860 -0.088901 1.110487 3 6 0 -1.147958 -0.089140 1.799872 4 6 0 0.054533 -0.096688 1.106217 5 6 0 0.064502 -0.095782 -0.291602 6 6 0 -1.154522 -0.086058 -0.973972 7 1 0 -1.158946 -0.078086 -2.058531 8 6 0 1.320335 -0.121139 -1.079745 9 6 0 2.573828 -0.558653 -0.591433 10 1 0 3.255394 -1.023688 -1.289123 11 1 0 2.635140 -0.926370 0.423051 12 1 0 1.170582 -0.153395 -2.152510 13 1 0 0.987385 -0.088115 1.655169 14 1 0 -1.141812 -0.083885 2.883268 15 1 0 -3.294228 -0.086872 1.655375 16 1 0 -3.294723 -0.087861 -0.824602 17 1 0 1.565139 1.545198 -1.155729 18 5 0 2.652393 1.147396 -0.689880 19 1 0 3.432867 1.445341 -1.543206 20 1 0 2.654568 1.595641 0.416811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390252 0.000000 3 C 2.406220 1.392522 0.000000 4 C 2.782610 2.412409 1.388235 0.000000 5 C 2.422872 2.798882 2.417512 1.397855 0.000000 6 C 1.389637 2.406865 2.773854 2.406058 1.397048 7 H 2.145381 3.388243 3.858435 3.389470 2.149227 8 C 3.764781 4.281037 3.792847 2.526121 1.482879 9 C 4.964250 5.238201 4.448648 3.072829 2.569215 10 H 5.779800 6.175805 5.459375 4.103961 3.469560 11 H 5.111718 5.109205 4.111985 2.795465 2.794420 12 H 3.995564 4.806372 4.582693 3.445009 2.165574 13 H 3.864943 3.389298 2.140240 1.082420 2.154458 14 H 3.388913 2.149780 1.083427 2.142269 3.396342 15 H 2.149575 1.083370 2.151130 3.393503 3.882250 16 H 1.083364 2.149949 3.390644 3.865961 3.401256 17 H 4.339586 4.816217 4.332151 3.177126 2.385675 18 B 5.177314 5.465564 4.708561 3.394494 2.898499 19 H 6.122818 6.551985 5.874926 4.561846 3.909917 20 H 5.334123 5.333226 4.382984 3.177962 3.173516 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.477365 2.665841 0.000000 9 C 3.777602 4.039421 1.414607 0.000000 10 H 4.519494 4.579579 2.145434 1.080537 0.000000 11 H 4.125450 4.612258 2.153023 1.080811 1.823657 12 H 2.607603 2.332639 1.083646 2.137825 2.418530 13 H 3.391187 4.289336 2.755305 2.790238 3.832495 14 H 3.857262 4.941833 4.665730 5.109299 6.134126 15 H 3.389957 4.283994 5.364349 6.301175 7.241908 16 H 2.145408 2.466622 4.622225 5.892021 6.632916 17 H 3.176569 3.297081 1.685936 2.400432 3.077975 18 B 4.011822 4.230995 1.880307 1.710693 2.331590 19 H 4.869635 4.865299 2.670477 2.379036 2.488405 20 H 4.389938 4.844746 2.639544 2.379928 3.183094 11 12 13 14 15 11 H 0.000000 12 H 3.062014 0.000000 13 H 2.221685 3.812642 0.000000 14 H 4.585610 5.541756 2.457992 0.000000 15 H 6.113983 5.868470 4.281612 2.478029 0.000000 16 H 6.117435 4.659033 4.948304 4.287580 2.479977 17 H 3.121874 2.008597 3.301918 5.127865 5.846316 18 B 2.353597 2.455017 3.130175 5.355318 6.510448 19 H 3.182381 2.836395 4.308303 6.546747 7.604761 20 H 2.522094 3.444234 2.673587 4.828739 6.305003 16 17 18 19 20 16 H 0.000000 17 H 5.137586 0.000000 18 B 6.075541 1.247951 0.000000 19 H 6.937403 1.910109 1.194184 0.000000 20 H 6.306294 1.913709 1.194024 2.114239 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0169239 1.0708279 0.9260430 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5105834158 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000257 -0.000131 -0.000084 Rot= 1.000000 0.000070 -0.000021 -0.000028 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372342970 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16909843D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.08D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.83D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 4.54D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.03D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.27D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000144629 -0.000048051 0.000056756 2 6 -0.000047180 -0.000006570 0.000055033 3 6 -0.000039583 -0.000051348 -0.000002229 4 6 -0.000039890 -0.000028632 -0.000079810 5 6 -0.000313821 -0.000035892 -0.000007087 6 6 -0.000198834 -0.000113601 0.000024041 7 1 -0.000018088 -0.000007988 0.000001492 8 6 -0.000107821 0.002546838 -0.000407045 9 6 0.001235948 0.001231602 0.000366966 10 1 -0.000133397 -0.000206718 0.000004542 11 1 -0.000107873 -0.000117683 -0.000035808 12 1 -0.000072917 -0.000169165 -0.000014262 13 1 0.000002415 -0.000003204 -0.000016673 14 1 0.000000559 -0.000006916 -0.000000069 15 1 -0.000001942 0.000001747 0.000007962 16 1 -0.000014915 -0.000004869 0.000009327 17 1 -0.000410491 -0.001105879 -0.000086130 18 5 0.001142867 -0.002445233 0.000489892 19 1 -0.000372345 0.000288266 -0.000186330 20 1 -0.000358063 0.000283295 -0.000180568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546838 RMS 0.000571324 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000097( 1) 3 C 2 0.000244( 2) 1 0.001128( 20) 4 C 3 0.000250( 3) 2 0.001340( 21) 1 -0.000809( 38) 0 5 C 4 -0.000124( 4) 3 0.000877( 22) 2 -0.000357( 39) 0 6 C 1 0.000010( 5) 2 0.000580( 23) 3 -0.000815( 40) 0 7 H 6 -0.000001( 6) 1 -0.000037( 24) 2 -0.000014( 41) 0 8 C 5 0.000691( 7) 6 0.000616( 25) 1 0.000125( 42) 0 9 C 8 0.001670( 8) 5 -0.000199( 26) 6 0.001306( 43) 0 10 H 9 -0.000003( 9) 8 -0.000120( 27) 5 -0.000429( 44) 0 11 H 9 -0.000002( 10) 8 -0.000165( 28) 5 0.000254( 45) 0 12 H 8 0.000026( 11) 5 -0.000136( 29) 6 -0.000318( 46) 0 13 H 4 -0.000006( 12) 5 -0.000032( 30) 6 -0.000006( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000012( 48) 0 15 H 2 0.000006( 14) 1 0.000012( 32) 6 -0.000003( 49) 0 16 H 1 0.000008( 15) 2 -0.000032( 33) 3 -0.000009( 50) 0 17 H 8 -0.001151( 16) 2 -0.000452( 34) 3 -0.000780( 51) 0 18 B 9 -0.001765( 17) 2 0.001447( 35) 3 0.000502( 52) 0 19 H 18 -0.000056( 18) 1 -0.000289( 36) 2 -0.000409( 53) 0 20 H 18 -0.000078( 19) 19 0.000260( 37) 1 0.000878( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001765316 RMS 0.000612923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.19892 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358466 -0.089185 -0.279712 2 6 0 -2.357904 -0.088907 1.110538 3 6 0 -1.147994 -0.089187 1.799870 4 6 0 0.054496 -0.096715 1.106144 5 6 0 0.064207 -0.095820 -0.291608 6 6 0 -1.154708 -0.086164 -0.973949 7 1 0 -1.159145 -0.078175 -2.058514 8 6 0 1.320234 -0.118760 -1.080126 9 6 0 2.574978 -0.557504 -0.591092 10 1 0 3.253941 -1.026010 -1.289106 11 1 0 2.633941 -0.927698 0.422675 12 1 0 1.169757 -0.155297 -2.152707 13 1 0 0.987411 -0.088150 1.654983 14 1 0 -1.141806 -0.083959 2.883268 15 1 0 -3.294249 -0.086853 1.655462 16 1 0 -3.294888 -0.087913 -0.824499 17 1 0 1.560546 1.532866 -1.156704 18 5 0 2.653559 1.144914 -0.689378 19 1 0 3.428783 1.448570 -1.545328 20 1 0 2.650576 1.598821 0.414876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390250 0.000000 3 C 2.406222 1.392501 0.000000 4 C 2.782632 2.412416 1.388271 0.000000 5 C 2.422712 2.798693 2.417386 1.397786 0.000000 6 C 1.389607 2.406819 2.773829 2.406049 1.396939 7 H 2.145373 3.388219 3.858416 3.389443 2.149153 8 C 3.764886 4.281191 3.793073 2.526332 1.483202 9 C 4.965395 5.239127 4.449331 3.073397 2.570372 10 H 5.778895 6.174889 5.458612 4.103323 3.469100 11 H 5.110829 5.108350 4.111301 2.794852 2.793877 12 H 3.995102 4.805993 4.582489 3.444902 2.165518 13 H 3.864964 3.389330 2.140316 1.082418 2.154433 14 H 3.388913 2.149765 1.083428 2.142305 3.396240 15 H 2.149557 1.083369 2.151108 3.393514 3.882060 16 H 1.083365 2.149955 3.390644 3.865984 3.401111 17 H 4.331145 4.808824 4.325341 3.169259 2.374877 18 B 5.177956 5.465965 4.708627 3.394211 2.898687 19 H 6.120353 6.550054 5.873835 4.561143 3.908622 20 H 5.331259 5.330783 4.381406 3.176842 3.171787 6 7 8 9 10 6 C 0.000000 7 H 1.084603 0.000000 8 C 2.477432 2.665747 0.000000 9 C 3.778796 4.040638 1.416345 0.000000 10 H 4.518718 4.578832 2.146159 1.080607 0.000000 11 H 4.124633 4.611452 2.153745 1.080854 1.823256 12 H 2.607180 2.332082 1.083701 2.138939 2.418216 13 H 3.391160 4.289273 2.755454 2.790253 3.832023 14 H 3.857239 4.941815 4.665977 5.109785 6.133413 15 H 3.389903 4.283966 5.364505 6.302091 7.240945 16 H 2.145393 2.466635 4.622299 5.893244 6.631971 17 H 3.166585 3.287162 1.670773 2.391367 3.071312 18 B 4.012410 4.231689 1.878114 1.707063 2.330889 19 H 4.867265 4.862447 2.668130 2.379891 2.493946 20 H 4.387277 4.841895 2.637220 2.380636 3.187059 11 12 13 14 15 11 H 0.000000 12 H 3.061541 0.000000 13 H 2.221369 3.812645 0.000000 14 H 4.585049 5.541611 2.458103 0.000000 15 H 6.113118 5.868065 4.281661 2.478008 0.000000 16 H 6.116510 4.658512 4.948325 4.287576 2.479961 17 H 3.114641 1.998658 3.295719 5.122324 5.839590 18 B 2.352184 2.456329 3.129301 5.355252 6.510910 19 H 3.186136 2.836282 4.308572 6.546097 7.602746 20 H 2.526586 3.444160 2.673922 4.827719 6.302500 16 17 18 19 20 16 H 0.000000 17 H 5.129573 0.000000 18 B 6.076359 1.250431 0.000000 19 H 6.934560 1.910090 1.194081 0.000000 20 H 6.303147 1.913735 1.193909 2.114375 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0195568 1.0708955 0.9259218 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5540107084 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000258 -0.000135 -0.000085 Rot= 1.000000 0.000071 -0.000021 -0.000028 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372426979 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16762687D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.06D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.85D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-09 4.56D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000178494 -0.000055863 0.000069960 2 6 -0.000057770 -0.000007870 0.000067580 3 6 -0.000049677 -0.000061043 -0.000002091 4 6 -0.000048803 -0.000035255 -0.000097537 5 6 -0.000398008 -0.000060218 -0.000004232 6 6 -0.000246805 -0.000141266 0.000031706 7 1 -0.000022113 -0.000010288 0.000002013 8 6 -0.000153502 0.003187726 -0.000524477 9 6 0.001546770 0.001518771 0.000457286 10 1 -0.000166291 -0.000257890 0.000004657 11 1 -0.000135638 -0.000149287 -0.000045198 12 1 -0.000092937 -0.000218865 -0.000018596 13 1 0.000003089 -0.000003979 -0.000020644 14 1 0.000000545 -0.000008120 -0.000000028 15 1 -0.000002389 0.000002011 0.000009739 16 1 -0.000018411 -0.000005536 0.000011513 17 1 -0.000518428 -0.001395580 -0.000110338 18 5 0.001452110 -0.003008164 0.000624229 19 1 -0.000464336 0.000358998 -0.000230343 20 1 -0.000448910 0.000351716 -0.000225201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187726 RMS 0.000712092 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000116( 1) 3 C 2 0.000301( 2) 1 0.001394( 20) 4 C 3 0.000312( 3) 2 0.001651( 21) 1 -0.000896( 38) 0 5 C 4 -0.000148( 4) 3 0.001086( 22) 2 -0.000390( 39) 0 6 C 1 0.000009( 5) 2 0.000710( 23) 3 -0.000966( 40) 0 7 H 6 -0.000002( 6) 1 -0.000045( 24) 2 -0.000018( 41) 0 8 C 5 0.000867( 7) 6 0.000757( 25) 1 0.000177( 42) 0 9 C 8 0.002107( 8) 5 -0.000238( 26) 6 0.001568( 43) 0 10 H 9 -0.000003( 9) 8 -0.000151( 27) 5 -0.000535( 44) 0 11 H 9 -0.000003( 10) 8 -0.000207( 28) 5 0.000321( 45) 0 12 H 8 0.000033( 11) 5 -0.000173( 29) 6 -0.000411( 46) 0 13 H 4 -0.000008( 12) 5 -0.000040( 30) 6 -0.000007( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000014( 48) 0 15 H 2 0.000007( 14) 1 0.000015( 32) 6 -0.000004( 49) 0 16 H 1 0.000010( 15) 2 -0.000039( 33) 3 -0.000010( 50) 0 17 H 8 -0.001452( 16) 2 -0.000568( 34) 3 -0.000989( 51) 0 18 B 9 -0.002162( 17) 2 0.001855( 35) 3 0.000707( 52) 0 19 H 18 -0.000071( 18) 1 -0.000352( 36) 2 -0.000509( 53) 0 20 H 18 -0.000098( 19) 19 0.000331( 37) 1 0.001095( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002162115 RMS 0.000759799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.23871 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358598 -0.089226 -0.279660 2 6 0 -2.357947 -0.088913 1.110588 3 6 0 -1.148032 -0.089232 1.799869 4 6 0 0.054460 -0.096741 1.106072 5 6 0 0.063909 -0.095870 -0.291610 6 6 0 -1.154892 -0.086270 -0.973925 7 1 0 -1.159339 -0.078268 -2.058495 8 6 0 1.320117 -0.116383 -1.080518 9 6 0 2.576128 -0.556374 -0.590752 10 1 0 3.252487 -1.028315 -1.289089 11 1 0 2.632735 -0.929039 0.422291 12 1 0 1.168920 -0.157264 -2.152901 13 1 0 0.987439 -0.088186 1.654800 14 1 0 -1.141802 -0.084029 2.883268 15 1 0 -3.294270 -0.086836 1.655548 16 1 0 -3.295050 -0.087960 -0.824397 17 1 0 1.555919 1.520437 -1.157696 18 5 0 2.654744 1.142479 -0.688868 19 1 0 3.424700 1.451772 -1.547405 20 1 0 2.646585 1.601961 0.412928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390248 0.000000 3 C 2.406224 1.392481 0.000000 4 C 2.782654 2.412423 1.388307 0.000000 5 C 2.422546 2.798498 2.417256 1.397714 0.000000 6 C 1.389576 2.406770 2.773804 2.406040 1.396825 7 H 2.145366 3.388194 3.858396 3.389415 2.149076 8 C 3.764978 4.281338 3.793300 2.526549 1.483528 9 C 4.966541 5.240054 4.450017 3.073969 2.571536 10 H 5.777985 6.173968 5.457847 4.102682 3.468638 11 H 5.109935 5.107491 4.110620 2.794241 2.793330 12 H 3.994627 4.805603 4.582280 3.444792 2.165462 13 H 3.864984 3.389361 2.140392 1.082417 2.154409 14 H 3.388914 2.149750 1.083429 2.142342 3.396134 15 H 2.149539 1.083369 2.151087 3.393525 3.881865 16 H 1.083366 2.149960 3.390643 3.866006 3.400960 17 H 4.322662 4.801402 4.318515 3.161375 2.364032 18 B 5.178624 5.466391 4.708718 3.393958 2.898922 19 H 6.117875 6.548102 5.872717 4.560411 3.907318 20 H 5.328381 5.328332 4.379823 3.175712 3.170050 6 7 8 9 10 6 C 0.000000 7 H 1.084608 0.000000 8 C 2.477486 2.665632 0.000000 9 C 3.779991 4.041853 1.418107 0.000000 10 H 4.517938 4.578076 2.146899 1.080677 0.000000 11 H 4.123808 4.610633 2.154487 1.080897 1.822846 12 H 2.606746 2.331511 1.083761 2.140055 2.417882 13 H 3.391132 4.289209 2.755619 2.790276 3.831549 14 H 3.857216 4.941797 4.666229 5.110276 6.132700 15 H 3.389848 4.283937 5.364653 6.303008 7.239979 16 H 2.145377 2.466648 4.622356 5.894467 6.631022 17 H 3.156544 3.277182 1.655517 2.382309 3.064594 18 B 4.013029 4.232415 1.875994 1.703500 2.330217 19 H 4.864885 4.859593 2.665776 2.380737 2.499443 20 H 4.384599 4.839024 2.634882 2.381333 3.190976 11 12 13 14 15 11 H 0.000000 12 H 3.061047 0.000000 13 H 2.221061 3.812650 0.000000 14 H 4.584493 5.541462 2.458214 0.000000 15 H 6.112252 5.867650 4.281709 2.477988 0.000000 16 H 6.115577 4.657978 4.948346 4.287571 2.479945 17 H 3.107382 1.988688 3.289525 5.116776 5.832839 18 B 2.350818 2.457723 3.128453 5.355206 6.511395 19 H 3.189855 2.836224 4.308808 6.545417 7.600709 20 H 2.531056 3.444103 2.674249 4.826698 6.299992 16 17 18 19 20 16 H 0.000000 17 H 5.121517 0.000000 18 B 6.077203 1.253024 0.000000 19 H 6.931707 1.910217 1.193977 0.000000 20 H 6.299987 1.913912 1.193794 2.114456 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0221325 1.0709591 0.9257998 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5969936601 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000259 -0.000139 -0.000085 Rot= 1.000000 0.000071 -0.000021 -0.000027 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372530515 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16620724D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.05D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.88D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-09 4.58D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000213839 -0.000062925 0.000083723 2 6 -0.000068721 -0.000008987 0.000080577 3 6 -0.000060547 -0.000070576 -0.000001804 4 6 -0.000058012 -0.000042680 -0.000115857 5 6 -0.000489720 -0.000091299 0.000000494 6 6 -0.000297305 -0.000170357 0.000040414 7 1 -0.000026246 -0.000012861 0.000002609 8 6 -0.000209890 0.003872994 -0.000655613 9 6 0.001879450 0.001817921 0.000554327 10 1 -0.000201440 -0.000311840 0.000004950 11 1 -0.000165562 -0.000183344 -0.000055506 12 1 -0.000114674 -0.000274506 -0.000023037 13 1 0.000003820 -0.000004911 -0.000024795 14 1 0.000000484 -0.000009282 0.000000031 15 1 -0.000002855 0.000002256 0.000011568 16 1 -0.000022062 -0.000006111 0.000013790 17 1 -0.000635295 -0.001708827 -0.000136672 18 5 0.001790845 -0.003591025 0.000770341 19 1 -0.000562900 0.000433270 -0.000275876 20 1 -0.000545533 0.000423090 -0.000273664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872994 RMS 0.000861635 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000136( 1) 3 C 2 0.000360( 2) 1 0.001671( 20) 4 C 3 0.000378( 3) 2 0.001975( 21) 1 -0.000953( 38) 0 5 C 4 -0.000171( 4) 3 0.001305( 22) 2 -0.000407( 39) 0 6 C 1 0.000006( 5) 2 0.000843( 23) 3 -0.001111( 40) 0 7 H 6 -0.000003( 6) 1 -0.000054( 24) 2 -0.000023( 41) 0 8 C 5 0.001055( 7) 6 0.000904( 25) 1 0.000241( 42) 0 9 C 8 0.002580( 8) 5 -0.000276( 26) 6 0.001827( 43) 0 10 H 9 -0.000004( 9) 8 -0.000185( 27) 5 -0.000647( 44) 0 11 H 9 -0.000003( 10) 8 -0.000253( 28) 5 0.000394( 45) 0 12 H 8 0.000041( 11) 5 -0.000213( 29) 6 -0.000516( 46) 0 13 H 4 -0.000009( 12) 5 -0.000048( 30) 6 -0.000009( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000017( 48) 0 15 H 2 0.000008( 14) 1 0.000018( 32) 6 -0.000004( 49) 0 16 H 1 0.000012( 15) 2 -0.000047( 33) 3 -0.000011( 50) 0 17 H 8 -0.001778( 16) 2 -0.000695( 34) 3 -0.001217( 51) 0 18 B 9 -0.002571( 17) 2 0.002311( 35) 3 0.000949( 52) 0 19 H 18 -0.000089( 18) 1 -0.000418( 36) 2 -0.000614( 53) 0 20 H 18 -0.000120( 19) 19 0.000407( 37) 1 0.001324( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002579850 RMS 0.000915456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.27850 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358729 -0.089263 -0.279609 2 6 0 -2.357988 -0.088918 1.110637 3 6 0 -1.148069 -0.089274 1.799868 4 6 0 0.054425 -0.096767 1.106002 5 6 0 0.063607 -0.095931 -0.291608 6 6 0 -1.155074 -0.086374 -0.973900 7 1 0 -1.159529 -0.078362 -2.058475 8 6 0 1.319985 -0.114006 -1.080923 9 6 0 2.577279 -0.555263 -0.590412 10 1 0 3.251032 -1.030602 -1.289071 11 1 0 2.631524 -0.930391 0.421898 12 1 0 1.168072 -0.159293 -2.153092 13 1 0 0.987467 -0.088222 1.654619 14 1 0 -1.141799 -0.084095 2.883268 15 1 0 -3.294291 -0.086820 1.655632 16 1 0 -3.295211 -0.088003 -0.824296 17 1 0 1.551258 1.507917 -1.158705 18 5 0 2.655947 1.140091 -0.688350 19 1 0 3.420618 1.454944 -1.549441 20 1 0 2.642596 1.605060 0.410965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390247 0.000000 3 C 2.406226 1.392460 0.000000 4 C 2.782676 2.412430 1.388343 0.000000 5 C 2.422375 2.798297 2.417121 1.397641 0.000000 6 C 1.389544 2.406720 2.773778 2.406031 1.396709 7 H 2.145358 3.388169 3.858375 3.389386 2.148997 8 C 3.765057 4.281477 3.793528 2.526772 1.483856 9 C 4.967688 5.240983 4.450708 3.074546 2.572706 10 H 5.777072 6.173045 5.457081 4.102039 3.468173 11 H 5.109035 5.106630 4.109940 2.793630 2.792779 12 H 3.994142 4.805204 4.582064 3.444679 2.165406 13 H 3.865006 3.389393 2.140470 1.082415 2.154386 14 H 3.388914 2.149735 1.083430 2.142379 3.396024 15 H 2.149521 1.083368 2.151065 3.393536 3.881663 16 H 1.083367 2.149966 3.390643 3.866029 3.400805 17 H 4.314139 4.793955 4.311675 3.153477 2.353145 18 B 5.179319 5.466842 4.708832 3.393734 2.899203 19 H 6.115382 6.546129 5.871573 4.559653 3.906005 20 H 5.325494 5.325876 4.378237 3.174575 3.168307 6 7 8 9 10 6 C 0.000000 7 H 1.084614 0.000000 8 C 2.477525 2.665496 0.000000 9 C 3.781187 4.043065 1.419893 0.000000 10 H 4.517153 4.577313 2.147654 1.080748 0.000000 11 H 4.122977 4.609803 2.155247 1.080942 1.822429 12 H 2.606304 2.330929 1.083825 2.141174 2.417527 13 H 3.391105 4.289144 2.755798 2.790304 3.831073 14 H 3.857191 4.941778 4.666485 5.110772 6.131986 15 H 3.389792 4.283908 5.364794 6.303926 7.239009 16 H 2.145360 2.466663 4.622398 5.895691 6.630068 17 H 3.146450 3.267145 1.640174 2.373265 3.057827 18 B 4.013680 4.233170 1.873944 1.700001 2.329571 19 H 4.862495 4.856736 2.663414 2.381572 2.504893 20 H 4.381906 4.836136 2.632531 2.382020 3.194845 11 12 13 14 15 11 H 0.000000 12 H 3.060532 0.000000 13 H 2.220761 3.812655 0.000000 14 H 4.583943 5.541307 2.458326 0.000000 15 H 6.111383 5.867224 4.281758 2.477967 0.000000 16 H 6.114639 4.657432 4.948368 4.287567 2.479929 17 H 3.100101 1.978693 3.283339 5.111223 5.826064 18 B 2.349498 2.459195 3.127632 5.355180 6.511903 19 H 3.193535 2.836215 4.309012 6.544707 7.598653 20 H 2.535499 3.444061 2.674571 4.825678 6.297482 16 17 18 19 20 16 H 0.000000 17 H 5.113418 0.000000 18 B 6.078073 1.255734 0.000000 19 H 6.928843 1.910493 1.193873 0.000000 20 H 6.296816 1.914242 1.193679 2.114484 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0246526 1.0710187 0.9256768 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6395532553 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000259 -0.000143 -0.000085 Rot= 1.000000 0.000072 -0.000021 -0.000027 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372654883 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16534059D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.03D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.91D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-09 4.60D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 2.03D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.29D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000250644 -0.000069202 0.000098071 2 6 -0.000079988 -0.000009948 0.000094047 3 6 -0.000072151 -0.000079938 -0.000001389 4 6 -0.000067593 -0.000050886 -0.000134725 5 6 -0.000588970 -0.000129459 0.000007336 6 6 -0.000350287 -0.000200798 0.000050207 7 1 -0.000030482 -0.000015715 0.000003240 8 6 -0.000277796 0.004601424 -0.000800716 9 6 0.002233618 0.002128448 0.000658038 10 1 -0.000238757 -0.000368343 0.000005442 11 1 -0.000197570 -0.000219735 -0.000066761 12 1 -0.000138092 -0.000336283 -0.000027510 13 1 0.000004560 -0.000005991 -0.000029150 14 1 0.000000367 -0.000010398 0.000000078 15 1 -0.000003342 0.000002478 0.000013443 16 1 -0.000025875 -0.000006590 0.000016145 17 1 -0.000761032 -0.002045142 -0.000165233 18 5 0.002159505 -0.004191777 0.000928118 19 1 -0.000667806 0.000510745 -0.000322738 20 1 -0.000647668 0.000497110 -0.000325944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004601424 RMS 0.001019739 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000154( 1) 3 C 2 0.000420( 2) 1 0.001958( 20) 4 C 3 0.000449( 3) 2 0.002312( 21) 1 -0.000975( 38) 0 5 C 4 -0.000193( 4) 3 0.001536( 22) 2 -0.000405( 39) 0 6 C 1 0.000001( 5) 2 0.000979( 23) 3 -0.001245( 40) 0 7 H 6 -0.000003( 6) 1 -0.000062( 24) 2 -0.000028( 41) 0 8 C 5 0.001255( 7) 6 0.001054( 25) 1 0.000315( 42) 0 9 C 8 0.003090( 8) 5 -0.000310( 26) 6 0.002080( 43) 0 10 H 9 -0.000005( 9) 8 -0.000220( 27) 5 -0.000764( 44) 0 11 H 9 -0.000004( 10) 8 -0.000301( 28) 5 0.000472( 45) 0 12 H 8 0.000050( 11) 5 -0.000257( 29) 6 -0.000632( 46) 0 13 H 4 -0.000011( 12) 5 -0.000056( 30) 6 -0.000011( 47) 0 14 H 3 0.000000( 13) 4 -0.000001( 31) 5 -0.000018( 48) 0 15 H 2 0.000010( 14) 1 0.000020( 32) 6 -0.000004( 49) 0 16 H 1 0.000014( 15) 2 -0.000055( 33) 3 -0.000012( 50) 0 17 H 8 -0.002128( 16) 2 -0.000831( 34) 3 -0.001462( 51) 0 18 B 9 -0.002989( 17) 2 0.002817( 35) 3 0.001227( 52) 0 19 H 18 -0.000109( 18) 1 -0.000487( 36) 2 -0.000724( 53) 0 20 H 18 -0.000146( 19) 19 0.000489( 37) 1 0.001565( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003089744 RMS 0.001080135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.31829 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358858 -0.089298 -0.279559 2 6 0 -2.358029 -0.088923 1.110685 3 6 0 -1.148106 -0.089314 1.799867 4 6 0 0.054390 -0.096794 1.105933 5 6 0 0.063301 -0.096002 -0.291603 6 6 0 -1.155254 -0.086478 -0.973873 7 1 0 -1.159715 -0.078460 -2.058454 8 6 0 1.319837 -0.111632 -1.081339 9 6 0 2.578430 -0.554168 -0.590073 10 1 0 3.249579 -1.032871 -1.289051 11 1 0 2.630309 -0.931751 0.421496 12 1 0 1.167215 -0.161385 -2.153279 13 1 0 0.987495 -0.088259 1.654441 14 1 0 -1.141797 -0.084157 2.883269 15 1 0 -3.294311 -0.086805 1.655714 16 1 0 -3.295369 -0.088041 -0.824198 17 1 0 1.546563 1.495312 -1.159730 18 5 0 2.657167 1.137746 -0.687825 19 1 0 3.416537 1.458085 -1.551436 20 1 0 2.638615 1.608117 0.408989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390244 0.000000 3 C 2.406228 1.392439 0.000000 4 C 2.782698 2.412437 1.388379 0.000000 5 C 2.422198 2.798089 2.416982 1.397565 0.000000 6 C 1.389511 2.406670 2.773751 2.406022 1.396589 7 H 2.145351 3.388143 3.858354 3.389356 2.148915 8 C 3.765122 4.281610 3.793757 2.527001 1.484186 9 C 4.968836 5.241914 4.451401 3.075127 2.573883 10 H 5.776155 6.172118 5.456313 4.101393 3.467707 11 H 5.108130 5.105767 4.109261 2.793021 2.792224 12 H 3.993646 4.804795 4.581842 3.444563 2.165349 13 H 3.865027 3.389425 2.140547 1.082413 2.154363 14 H 3.388915 2.149720 1.083432 2.142416 3.395911 15 H 2.149502 1.083367 2.151043 3.393547 3.881455 16 H 1.083368 2.149971 3.390642 3.866053 3.400644 17 H 4.305578 4.786484 4.304822 3.145570 2.342219 18 B 5.180041 5.467317 4.708970 3.393539 2.899529 19 H 6.112875 6.544138 5.870404 4.558869 3.904684 20 H 5.322598 5.323418 4.376651 3.173432 3.166559 6 7 8 9 10 6 C 0.000000 7 H 1.084620 0.000000 8 C 2.477551 2.665339 0.000000 9 C 3.782385 4.044276 1.421702 0.000000 10 H 4.516365 4.576543 2.148425 1.080818 0.000000 11 H 4.122139 4.608963 2.156025 1.080987 1.822003 12 H 2.605853 2.330337 1.083894 2.142293 2.417151 13 H 3.391078 4.289078 2.755991 2.790338 3.830595 14 H 3.857166 4.941759 4.666745 5.111272 6.131272 15 H 3.389734 4.283879 5.364927 6.304845 7.238037 16 H 2.145343 2.466678 4.622424 5.896914 6.629112 17 H 3.136306 3.257054 1.624751 2.364239 3.051015 18 B 4.014362 4.233954 1.871964 1.696564 2.328949 19 H 4.860095 4.853876 2.661043 2.382395 2.510295 20 H 4.379202 4.833232 2.630169 2.382693 3.198662 11 12 13 14 15 11 H 0.000000 12 H 3.059996 0.000000 13 H 2.220466 3.812660 0.000000 14 H 4.583396 5.541147 2.458439 0.000000 15 H 6.110511 5.866788 4.281807 2.477946 0.000000 16 H 6.113694 4.656875 4.948391 4.287562 2.479912 17 H 3.092801 1.968677 3.277165 5.105667 5.819268 18 B 2.348220 2.460743 3.126836 5.355174 6.512434 19 H 3.197176 2.836256 4.309185 6.543969 7.596577 20 H 2.539913 3.444035 2.674891 4.824663 6.294974 16 17 18 19 20 16 H 0.000000 17 H 5.105281 0.000000 18 B 6.078967 1.258566 0.000000 19 H 6.925970 1.910921 1.193769 0.000000 20 H 6.293637 1.914728 1.193564 2.114460 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0271186 1.0710743 0.9255528 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6817074209 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000260 -0.000146 -0.000085 Rot= 1.000000 0.000072 -0.000021 -0.000027 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372801349 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16525727D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 4.02D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.93D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-09 4.63D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.31D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000288772 -0.000074670 0.000112896 2 6 -0.000091688 -0.000010782 0.000107933 3 6 -0.000084673 -0.000089109 -0.000000725 4 6 -0.000077506 -0.000059832 -0.000154110 5 6 -0.000695773 -0.000174965 0.000016193 6 6 -0.000405758 -0.000232521 0.000061040 7 1 -0.000034802 -0.000018854 0.000004039 8 6 -0.000358051 0.005371120 -0.000960060 9 6 0.002608693 0.002449731 0.000768238 10 1 -0.000278130 -0.000427144 0.000006161 11 1 -0.000231564 -0.000258337 -0.000078901 12 1 -0.000163134 -0.000404354 -0.000031878 13 1 0.000005443 -0.000007211 -0.000033604 14 1 0.000000206 -0.000011465 0.000000215 15 1 -0.000003840 0.000002670 0.000015374 16 1 -0.000029805 -0.000006972 0.000018612 17 1 -0.000895447 -0.002403646 -0.000196093 18 5 0.002558391 -0.004808157 0.001097345 19 1 -0.000778797 0.000591050 -0.000370705 20 1 -0.000754994 0.000573447 -0.000381971 ------------------------------------------------------------------- Cartesian Forces: Max 0.005371120 RMS 0.001186093 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000171( 1) 3 C 2 0.000483( 2) 1 0.002254( 20) 4 C 3 0.000525( 3) 2 0.002662( 21) 1 -0.000958( 38) 0 5 C 4 -0.000214( 4) 3 0.001779( 22) 2 -0.000383( 39) 0 6 C 1 -0.000006( 5) 2 0.001117( 23) 3 -0.001369( 40) 0 7 H 6 -0.000004( 6) 1 -0.000071( 24) 2 -0.000034( 41) 0 8 C 5 0.001469( 7) 6 0.001208( 25) 1 0.000400( 42) 0 9 C 8 0.003637( 8) 5 -0.000339( 26) 6 0.002324( 43) 0 10 H 9 -0.000006( 9) 8 -0.000257( 27) 5 -0.000887( 44) 0 11 H 9 -0.000005( 10) 8 -0.000352( 28) 5 0.000555( 45) 0 12 H 8 0.000058( 11) 5 -0.000303( 29) 6 -0.000760( 46) 0 13 H 4 -0.000012( 12) 5 -0.000065( 30) 6 -0.000013( 47) 0 14 H 3 0.000000( 13) 4 -0.000001( 31) 5 -0.000020( 48) 0 15 H 2 0.000011( 14) 1 0.000023( 32) 6 -0.000005( 49) 0 16 H 1 0.000016( 15) 2 -0.000064( 33) 3 -0.000012( 50) 0 17 H 8 -0.002501( 16) 2 -0.000976( 34) 3 -0.001726( 51) 0 18 B 9 -0.003417( 17) 2 0.003375( 35) 3 0.001545( 52) 0 19 H 18 -0.000133( 18) 1 -0.000557( 36) 2 -0.000838( 53) 0 20 H 18 -0.000174( 19) 19 0.000576( 37) 1 0.001816( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003636668 RMS 0.001254022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.35808 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358985 -0.089329 -0.279510 2 6 0 -2.358070 -0.088928 1.110732 3 6 0 -1.148143 -0.089353 1.799867 4 6 0 0.054356 -0.096820 1.105866 5 6 0 0.062992 -0.096084 -0.291595 6 6 0 -1.155433 -0.086580 -0.973846 7 1 0 -1.159896 -0.078560 -2.058432 8 6 0 1.319674 -0.109258 -1.081766 9 6 0 2.579581 -0.553090 -0.589734 10 1 0 3.248126 -1.035121 -1.289030 11 1 0 2.629089 -0.933119 0.421088 12 1 0 1.166349 -0.163538 -2.153461 13 1 0 0.987524 -0.088297 1.654264 14 1 0 -1.141797 -0.084216 2.883270 15 1 0 -3.294331 -0.086792 1.655794 16 1 0 -3.295525 -0.088076 -0.824100 17 1 0 1.541835 1.482629 -1.160770 18 5 0 2.658406 1.135444 -0.687294 19 1 0 3.412457 1.461194 -1.553394 20 1 0 2.634643 1.611133 0.406999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390242 0.000000 3 C 2.406230 1.392418 0.000000 4 C 2.782721 2.412443 1.388416 0.000000 5 C 2.422016 2.797876 2.416839 1.397487 0.000000 6 C 1.389477 2.406617 2.773724 2.406012 1.396466 7 H 2.145343 3.388116 3.858333 3.389325 2.148831 8 C 3.765175 4.281736 3.793986 2.527235 1.484518 9 C 4.969985 5.242845 4.452098 3.075712 2.575066 10 H 5.775235 6.171189 5.455543 4.100744 3.467239 11 H 5.107220 5.104901 4.108583 2.792412 2.791666 12 H 3.993141 4.804378 4.581614 3.444443 2.165293 13 H 3.865049 3.389457 2.140625 1.082412 2.154342 14 H 3.388915 2.149705 1.083433 2.142453 3.395795 15 H 2.149484 1.083367 2.151020 3.393557 3.881241 16 H 1.083369 2.149977 3.390642 3.866076 3.400479 17 H 4.296984 4.778992 4.297963 3.137657 2.331261 18 B 5.180788 5.467816 4.709131 3.393372 2.899899 19 H 6.110355 6.542127 5.869210 4.558060 3.903353 20 H 5.319698 5.320961 4.375067 3.172286 3.164809 6 7 8 9 10 6 C 0.000000 7 H 1.084625 0.000000 8 C 2.477563 2.665162 0.000000 9 C 3.783584 4.045485 1.423534 0.000000 10 H 4.515573 4.575768 2.149211 1.080889 0.000000 11 H 4.121295 4.608112 2.156823 1.081033 1.821569 12 H 2.605395 2.329735 1.083967 2.143414 2.416753 13 H 3.391051 4.289012 2.756198 2.790378 3.830115 14 H 3.857141 4.941739 4.667009 5.111776 6.130557 15 H 3.389674 4.283849 5.365053 6.305766 7.237062 16 H 2.145325 2.466693 4.622435 5.898139 6.628154 17 H 3.126118 3.246916 1.609255 2.355240 3.044166 18 B 4.015075 4.234768 1.870052 1.693187 2.328349 19 H 4.857684 4.851012 2.658663 2.383204 2.515647 20 H 4.376487 4.830315 2.627796 2.383353 3.202427 11 12 13 14 15 11 H 0.000000 12 H 3.059439 0.000000 13 H 2.220177 3.812665 0.000000 14 H 4.582854 5.540982 2.458552 0.000000 15 H 6.109638 5.866343 4.281856 2.477924 0.000000 16 H 6.112744 4.656309 4.948413 4.287558 2.479895 17 H 3.085488 1.958646 3.271007 5.100112 5.812454 18 B 2.346982 2.462364 3.126066 5.355188 6.512987 19 H 3.200778 2.836342 4.309327 6.543203 7.594482 20 H 2.544297 3.444024 2.675208 4.823652 6.292470 16 17 18 19 20 16 H 0.000000 17 H 5.097108 0.000000 18 B 6.079886 1.261526 0.000000 19 H 6.923086 1.911502 1.193665 0.000000 20 H 6.290454 1.915370 1.193450 2.114384 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0295318 1.0711258 0.9254277 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7234669002 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000261 -0.000150 -0.000085 Rot= 1.000000 0.000073 -0.000021 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372971122 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16516142D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 4.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.96D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.00D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-09 4.65D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 2.02D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.33D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000328209 -0.000079305 0.000128261 2 6 -0.000103746 -0.000011508 0.000122293 3 6 -0.000097989 -0.000098074 0.000000176 4 6 -0.000087822 -0.000069501 -0.000173906 5 6 -0.000809958 -0.000228060 0.000027347 6 6 -0.000463646 -0.000265433 0.000072995 7 1 -0.000039207 -0.000022285 0.000004881 8 6 -0.000451469 0.006179458 -0.001133757 9 6 0.003003826 0.002781003 0.000884801 10 1 -0.000319417 -0.000487946 0.000007126 11 1 -0.000267444 -0.000298949 -0.000091967 12 1 -0.000189724 -0.000478819 -0.000036101 13 1 0.000006326 -0.000008563 -0.000038238 14 1 -0.000000017 -0.000012478 0.000000347 15 1 -0.000004366 0.000002828 0.000017352 16 1 -0.000033892 -0.000007256 0.000021153 17 1 -0.001038153 -0.002782913 -0.000229318 18 5 0.002987537 -0.005437706 0.001277788 19 1 -0.000895501 0.000673783 -0.000419587 20 1 -0.000867127 0.000651727 -0.000441647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179458 RMS 0.001360269 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000187( 1) 3 C 2 0.000548( 2) 1 0.002559( 20) 4 C 3 0.000606( 3) 2 0.003023( 21) 1 -0.000897( 38) 0 5 C 4 -0.000232( 4) 3 0.002034( 22) 2 -0.000338( 39) 0 6 C 1 -0.000015( 5) 2 0.001256( 23) 3 -0.001478( 40) 0 7 H 6 -0.000005( 6) 1 -0.000080( 24) 2 -0.000040( 41) 0 8 C 5 0.001695( 7) 6 0.001363( 25) 1 0.000497( 42) 0 9 C 8 0.004220( 8) 5 -0.000363( 26) 6 0.002557( 43) 0 10 H 9 -0.000008( 9) 8 -0.000295( 27) 5 -0.001015( 44) 0 11 H 9 -0.000006( 10) 8 -0.000407( 28) 5 0.000643( 45) 0 12 H 8 0.000067( 11) 5 -0.000353( 29) 6 -0.000899( 46) 0 13 H 4 -0.000014( 12) 5 -0.000074( 30) 6 -0.000015( 47) 0 14 H 3 0.000000( 13) 4 -0.000000( 31) 5 -0.000022( 48) 0 15 H 2 0.000013( 14) 1 0.000026( 32) 6 -0.000005( 49) 0 16 H 1 0.000019( 15) 2 -0.000072( 33) 3 -0.000013( 50) 0 17 H 8 -0.002896( 16) 2 -0.001130( 34) 3 -0.002007( 51) 0 18 B 9 -0.003852( 17) 2 0.003987( 35) 3 0.001902( 52) 0 19 H 18 -0.000158( 18) 1 -0.000630( 36) 2 -0.000957( 53) 0 20 H 18 -0.000205( 19) 19 0.000668( 37) 1 0.002077( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004220404 RMS 0.001437331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.39787 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359110 -0.089359 -0.279461 2 6 0 -2.358109 -0.088932 1.110779 3 6 0 -1.148181 -0.089390 1.799868 4 6 0 0.054322 -0.096847 1.105800 5 6 0 0.062679 -0.096176 -0.291583 6 6 0 -1.155611 -0.086682 -0.973817 7 1 0 -1.160074 -0.078663 -2.058409 8 6 0 1.319496 -0.106886 -1.082205 9 6 0 2.580734 -0.552027 -0.589394 10 1 0 3.246675 -1.037352 -1.289005 11 1 0 2.627865 -0.934492 0.420673 12 1 0 1.165475 -0.165753 -2.153637 13 1 0 0.987552 -0.088337 1.654090 14 1 0 -1.141797 -0.084271 2.883272 15 1 0 -3.294351 -0.086779 1.655873 16 1 0 -3.295679 -0.088108 -0.824004 17 1 0 1.537075 1.469876 -1.161826 18 5 0 2.659663 1.133184 -0.686757 19 1 0 3.408378 1.464269 -1.555315 20 1 0 2.630681 1.614107 0.404996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390240 0.000000 3 C 2.406232 1.392397 0.000000 4 C 2.782743 2.412450 1.388453 0.000000 5 C 2.421829 2.797658 2.416691 1.397408 0.000000 6 C 1.389442 2.406564 2.773696 2.406003 1.396340 7 H 2.145335 3.388089 3.858310 3.389293 2.148745 8 C 3.765215 4.281854 3.794216 2.527474 1.484852 9 C 4.971134 5.243778 4.452798 3.076300 2.576255 10 H 5.774314 6.170257 5.454771 4.100092 3.466770 11 H 5.106306 5.104033 4.107907 2.791804 2.791104 12 H 3.992627 4.803952 4.581379 3.444319 2.165235 13 H 3.865070 3.389489 2.140703 1.082411 2.154320 14 H 3.388916 2.149690 1.083435 2.142491 3.395675 15 H 2.149464 1.083366 2.150997 3.393567 3.881021 16 H 1.083370 2.149982 3.390641 3.866100 3.400310 17 H 4.288361 4.771485 4.291100 3.129745 2.320277 18 B 5.181562 5.468339 4.709316 3.393233 2.900312 19 H 6.107822 6.540097 5.867993 4.557226 3.902014 20 H 5.316794 5.318506 4.373485 3.171138 3.163056 6 7 8 9 10 6 C 0.000000 7 H 1.084631 0.000000 8 C 2.477561 2.664965 0.000000 9 C 3.784785 4.046692 1.425389 0.000000 10 H 4.514780 4.574986 2.150012 1.080960 0.000000 11 H 4.120446 4.607252 2.157638 1.081081 1.821127 12 H 2.604931 2.329126 1.084046 2.144533 2.416334 13 H 3.391025 4.288944 2.756418 2.790422 3.829631 14 H 3.857114 4.941718 4.667277 5.112283 6.129841 15 H 3.389614 4.283818 5.365171 6.306687 7.236085 16 H 2.145306 2.466710 4.622430 5.899363 6.627193 17 H 3.115891 3.236734 1.593693 2.346273 3.037285 18 B 4.015817 4.235610 1.868208 1.689865 2.327769 19 H 4.855264 4.848144 2.656274 2.383999 2.520948 20 H 4.373764 4.827386 2.625412 2.383998 3.206138 11 12 13 14 15 11 H 0.000000 12 H 3.058859 0.000000 13 H 2.219893 3.812668 0.000000 14 H 4.582316 5.540812 2.458665 0.000000 15 H 6.108763 5.865889 4.281904 2.477903 0.000000 16 H 6.111788 4.655732 4.948436 4.287553 2.479877 17 H 3.078167 1.948604 3.264871 5.094560 5.805625 18 B 2.345782 2.464056 3.125321 5.355221 6.513563 19 H 3.204339 2.836473 4.309439 6.542410 7.592369 20 H 2.548649 3.444029 2.675524 4.822648 6.289970 16 17 18 19 20 16 H 0.000000 17 H 5.088904 0.000000 18 B 6.080829 1.264617 0.000000 19 H 6.920193 1.912235 1.193560 0.000000 20 H 6.287267 1.916170 1.193336 2.114257 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0318936 1.0711733 0.9253014 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7648404323 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000262 -0.000153 -0.000085 Rot= 1.000000 0.000073 -0.000021 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373165326 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16505693D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 3.98D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.99D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 9.86D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-09 4.68D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.86D-12 2.02D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000368911 -0.000083097 0.000144141 2 6 -0.000116177 -0.000012142 0.000137133 3 6 -0.000112109 -0.000106817 0.000001314 4 6 -0.000098616 -0.000079873 -0.000194070 5 6 -0.000931293 -0.000288919 0.000040856 6 6 -0.000523919 -0.000299445 0.000086043 7 1 -0.000043688 -0.000026011 0.000005803 8 6 -0.000558873 0.007022900 -0.001321879 9 6 0.003417865 0.003121448 0.001007426 10 1 -0.000362449 -0.000550414 0.000008357 11 1 -0.000305079 -0.000341360 -0.000105909 12 1 -0.000217755 -0.000559712 -0.000040074 13 1 0.000007243 -0.000010041 -0.000043011 14 1 -0.000000302 -0.000013436 0.000000503 15 1 -0.000004915 0.000002948 0.000019378 16 1 -0.000038119 -0.000007444 0.000023774 17 1 -0.001188499 -0.003180855 -0.000264951 18 5 0.003446719 -0.006077751 0.001469121 19 1 -0.001017495 0.000758487 -0.000469136 20 1 -0.000983627 0.000731535 -0.000504818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022900 RMS 0.001541697 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000201( 1) 3 C 2 0.000614( 2) 1 0.002872( 20) 4 C 3 0.000693( 3) 2 0.003397( 21) 1 -0.000789( 38) 0 5 C 4 -0.000248( 4) 3 0.002301( 22) 2 -0.000269( 39) 0 6 C 1 -0.000027( 5) 2 0.001396( 23) 3 -0.001570( 40) 0 7 H 6 -0.000006( 6) 1 -0.000090( 24) 2 -0.000046( 41) 0 8 C 5 0.001934( 7) 6 0.001520( 25) 1 0.000606( 42) 0 9 C 8 0.004840( 8) 5 -0.000380( 26) 6 0.002774( 43) 0 10 H 9 -0.000011( 9) 8 -0.000336( 27) 5 -0.001146( 44) 0 11 H 9 -0.000008( 10) 8 -0.000464( 28) 5 0.000734( 45) 0 12 H 8 0.000075( 11) 5 -0.000405( 29) 6 -0.001051( 46) 0 13 H 4 -0.000016( 12) 5 -0.000083( 30) 6 -0.000018( 47) 0 14 H 3 0.000000( 13) 4 0.000001( 31) 5 -0.000024( 48) 0 15 H 2 0.000014( 14) 1 0.000029( 32) 6 -0.000005( 49) 0 16 H 1 0.000021( 15) 2 -0.000081( 33) 3 -0.000013( 50) 0 17 H 8 -0.003311( 16) 2 -0.001292( 34) 3 -0.002305( 51) 0 18 B 9 -0.004292( 17) 2 0.004656( 35) 3 0.002301( 52) 0 19 H 18 -0.000187( 18) 1 -0.000705( 36) 2 -0.001079( 53) 0 20 H 18 -0.000239( 19) 19 0.000765( 37) 1 0.002347( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004840326 RMS 0.001630212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.43766 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359234 -0.089386 -0.279412 2 6 0 -2.358148 -0.088936 1.110825 3 6 0 -1.148219 -0.089425 1.799868 4 6 0 0.054289 -0.096874 1.105735 5 6 0 0.062363 -0.096278 -0.291568 6 6 0 -1.155787 -0.086782 -0.973788 7 1 0 -1.160248 -0.078769 -2.058386 8 6 0 1.319301 -0.104516 -1.082655 9 6 0 2.581887 -0.550978 -0.589054 10 1 0 3.245226 -1.039563 -1.288978 11 1 0 2.626637 -0.935870 0.420251 12 1 0 1.164593 -0.168029 -2.153807 13 1 0 0.987581 -0.088378 1.653918 14 1 0 -1.141799 -0.084324 2.883274 15 1 0 -3.294371 -0.086768 1.655950 16 1 0 -3.295831 -0.088136 -0.823909 17 1 0 1.532284 1.457061 -1.162898 18 5 0 2.660938 1.130962 -0.686214 19 1 0 3.404301 1.467312 -1.557201 20 1 0 2.626730 1.617041 0.402978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390238 0.000000 3 C 2.406234 1.392375 0.000000 4 C 2.782765 2.412456 1.388490 0.000000 5 C 2.421638 2.797434 2.416539 1.397326 0.000000 6 C 1.389406 2.406509 2.773668 2.405993 1.396211 7 H 2.145327 3.388062 3.858287 3.389260 2.148657 8 C 3.765242 4.281966 3.794446 2.527719 1.485187 9 C 4.972285 5.244713 4.453501 3.076892 2.577450 10 H 5.773390 6.169323 5.453998 4.099437 3.466299 11 H 5.105387 5.103163 4.107232 2.791196 2.790538 12 H 3.992105 4.803518 4.581138 3.444191 2.165178 13 H 3.865093 3.389521 2.140782 1.082410 2.154299 14 H 3.388917 2.149674 1.083436 2.142529 3.395551 15 H 2.149445 1.083365 2.150974 3.393577 3.880797 16 H 1.083371 2.149987 3.390641 3.866123 3.400136 17 H 4.279715 4.763968 4.284239 3.121840 2.309274 18 B 5.182361 5.468887 4.709525 3.393122 2.900768 19 H 6.105276 6.538049 5.866752 4.556367 3.900665 20 H 5.313886 5.316052 4.371907 3.169988 3.161302 6 7 8 9 10 6 C 0.000000 7 H 1.084637 0.000000 8 C 2.477545 2.664747 0.000000 9 C 3.785988 4.047899 1.427268 0.000000 10 H 4.513984 4.574200 2.150829 1.081031 0.000000 11 H 4.119591 4.606382 2.158472 1.081129 1.820678 12 H 2.604460 2.328510 1.084129 2.145652 2.415892 13 H 3.390998 4.288876 2.756652 2.790471 3.829144 14 H 3.857088 4.941697 4.667549 5.112794 6.129123 15 H 3.389552 4.283787 5.365281 6.307610 7.235105 16 H 2.145287 2.466726 4.622409 5.900589 6.626231 17 H 3.105631 3.226515 1.578076 2.337346 3.030379 18 B 4.016590 4.236480 1.866430 1.686597 2.327207 19 H 4.852833 4.845271 2.653876 2.384779 2.526197 20 H 4.371033 4.824446 2.623019 2.384626 3.209796 11 12 13 14 15 11 H 0.000000 12 H 3.058255 0.000000 13 H 2.219613 3.812669 0.000000 14 H 4.581782 5.540635 2.458779 0.000000 15 H 6.107886 5.865425 4.281953 2.477881 0.000000 16 H 6.110828 4.655148 4.948459 4.287548 2.479859 17 H 3.070845 1.938561 3.258763 5.089018 5.798786 18 B 2.344618 2.465818 3.124600 5.355275 6.514162 19 H 3.207859 2.836648 4.309523 6.541591 7.590238 20 H 2.552969 3.444048 2.675839 4.821651 6.287475 16 17 18 19 20 16 H 0.000000 17 H 5.080674 0.000000 18 B 6.081798 1.267844 0.000000 19 H 6.917291 1.913119 1.193457 0.000000 20 H 6.284076 1.917126 1.193223 2.114080 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0342052 1.0712167 0.9251737 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8058321149 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000262 -0.000156 -0.000085 Rot= 1.000000 0.000074 -0.000021 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373384969 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16494775D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 3.97D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 4.02D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.90D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-09 4.71D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 2.00D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.37D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000410827 -0.000086042 0.000160519 2 6 -0.000128996 -0.000012701 0.000152463 3 6 -0.000127028 -0.000115323 0.000002718 4 6 -0.000109933 -0.000090928 -0.000214529 5 6 -0.001059428 -0.000357643 0.000056742 6 6 -0.000586544 -0.000334461 0.000100178 7 1 -0.000048237 -0.000030031 0.000006807 8 6 -0.000681054 0.007896892 -0.001524388 9 6 0.003849320 0.003470136 0.001135725 10 1 -0.000407021 -0.000614170 0.000009870 11 1 -0.000344321 -0.000385311 -0.000120686 12 1 -0.000247094 -0.000646984 -0.000043704 13 1 0.000008187 -0.000011634 -0.000047906 14 1 -0.000000652 -0.000014335 0.000000689 15 1 -0.000005490 0.000003027 0.000021452 16 1 -0.000042479 -0.000007535 0.000026475 17 1 -0.001345522 -0.003594605 -0.000303025 18 5 0.003935362 -0.006725417 0.001670965 19 1 -0.001144260 0.000844658 -0.000519084 20 1 -0.001103984 0.000812407 -0.000571281 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896892 RMS 0.001729649 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000213( 1) 3 C 2 0.000683( 2) 1 0.003193( 20) 4 C 3 0.000784( 3) 2 0.003784( 21) 1 -0.000630( 38) 0 5 C 4 -0.000261( 4) 3 0.002581( 22) 2 -0.000173( 39) 0 6 C 1 -0.000042( 5) 2 0.001537( 23) 3 -0.001644( 40) 0 7 H 6 -0.000007( 6) 1 -0.000099( 24) 2 -0.000053( 41) 0 8 C 5 0.002186( 7) 6 0.001678( 25) 1 0.000727( 42) 0 9 C 8 0.005495( 8) 5 -0.000390( 26) 6 0.002974( 43) 0 10 H 9 -0.000014( 9) 8 -0.000377( 27) 5 -0.001281( 44) 0 11 H 9 -0.000010( 10) 8 -0.000523( 28) 5 0.000829( 45) 0 12 H 8 0.000084( 11) 5 -0.000459( 29) 6 -0.001215( 46) 0 13 H 4 -0.000017( 12) 5 -0.000093( 30) 6 -0.000021( 47) 0 14 H 3 0.000001( 13) 4 0.000001( 31) 5 -0.000026( 48) 0 15 H 2 0.000016( 14) 1 0.000032( 32) 6 -0.000005( 49) 0 16 H 1 0.000023( 15) 2 -0.000091( 33) 3 -0.000013( 50) 0 17 H 8 -0.003741( 16) 2 -0.001461( 34) 3 -0.002619( 51) 0 18 B 9 -0.004736( 17) 2 0.005382( 35) 3 0.002742( 52) 0 19 H 18 -0.000218( 18) 1 -0.000782( 36) 2 -0.001204( 53) 0 20 H 18 -0.000275( 19) 19 0.000866( 37) 1 0.002624( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005495338 RMS 0.001832765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.47745 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359357 -0.089410 -0.279364 2 6 0 -2.358187 -0.088940 1.110871 3 6 0 -1.148257 -0.089459 1.799869 4 6 0 0.054256 -0.096902 1.105671 5 6 0 0.062044 -0.096390 -0.291550 6 6 0 -1.155963 -0.086883 -0.973757 7 1 0 -1.160419 -0.078877 -2.058361 8 6 0 1.319091 -0.102147 -1.083116 9 6 0 2.583041 -0.549941 -0.588713 10 1 0 3.243778 -1.041754 -1.288948 11 1 0 2.625406 -0.937251 0.419822 12 1 0 1.163705 -0.170368 -2.153971 13 1 0 0.987611 -0.088420 1.653747 14 1 0 -1.141802 -0.084374 2.883276 15 1 0 -3.294391 -0.086757 1.656026 16 1 0 -3.295983 -0.088161 -0.823814 17 1 0 1.527466 1.444195 -1.163989 18 5 0 2.662233 1.128776 -0.685665 19 1 0 3.400224 1.470322 -1.559054 20 1 0 2.622789 1.619934 0.400945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390235 0.000000 3 C 2.406236 1.392353 0.000000 4 C 2.782788 2.412462 1.388527 0.000000 5 C 2.421441 2.797204 2.416384 1.397242 0.000000 6 C 1.389369 2.406454 2.773638 2.405983 1.396080 7 H 2.145319 3.388034 3.858264 3.389227 2.148568 8 C 3.765257 4.282070 3.794677 2.527968 1.485523 9 C 4.973438 5.245650 4.454207 3.077488 2.578652 10 H 5.772464 6.168387 5.453222 4.098780 3.465826 11 H 5.104464 5.102291 4.106557 2.790588 2.789968 12 H 3.991575 4.803076 4.580891 3.444058 2.165119 13 H 3.865115 3.389554 2.140861 1.082409 2.154279 14 H 3.388917 2.149659 1.083438 2.142567 3.395425 15 H 2.149426 1.083364 2.150950 3.393587 3.880566 16 H 1.083372 2.149993 3.390640 3.866147 3.399958 17 H 4.271054 4.756447 4.277388 3.113950 2.298264 18 B 5.183187 5.469459 4.709757 3.393039 2.901266 19 H 6.102716 6.535983 5.865489 4.555485 3.899307 20 H 5.310975 5.313602 4.370332 3.168836 3.159546 6 7 8 9 10 6 C 0.000000 7 H 1.084642 0.000000 8 C 2.477516 2.664510 0.000000 9 C 3.787194 4.049106 1.429169 0.000000 10 H 4.513186 4.573410 2.151662 1.081102 0.000000 11 H 4.118730 4.605504 2.159324 1.081179 1.820220 12 H 2.603984 2.327888 1.084218 2.146770 2.415426 13 H 3.390972 4.288807 2.756898 2.790525 3.828654 14 H 3.857060 4.941675 4.667824 5.113308 6.128405 15 H 3.389489 4.283756 5.365384 6.308534 7.234123 16 H 2.145267 2.466744 4.622373 5.901816 6.625267 17 H 3.095348 3.216267 1.562413 2.328468 3.023456 18 B 4.017393 4.237380 1.864717 1.683379 2.326660 19 H 4.850391 4.842394 2.651469 2.385542 2.531394 20 H 4.368295 4.821494 2.620616 2.385238 3.213402 11 12 13 14 15 11 H 0.000000 12 H 3.057628 0.000000 13 H 2.219337 3.812668 0.000000 14 H 4.581251 5.540452 2.458893 0.000000 15 H 6.107006 5.864954 4.282002 2.477859 0.000000 16 H 6.109863 4.654555 4.948483 4.287544 2.479841 17 H 3.063530 1.928523 3.252690 5.083490 5.791943 18 B 2.343486 2.467647 3.123904 5.355348 6.514783 19 H 3.211339 2.836865 4.309579 6.540747 7.588089 20 H 2.557256 3.444082 2.676153 4.820662 6.284985 16 17 18 19 20 16 H 0.000000 17 H 5.072425 0.000000 18 B 6.082792 1.271212 0.000000 19 H 6.914378 1.914152 1.193353 0.000000 20 H 6.280882 1.918237 1.193111 2.113855 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364677 1.0712559 0.9250446 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8464408393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000263 -0.000159 -0.000085 Rot= 1.000000 0.000074 -0.000021 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373630913 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16483813D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-02 3.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 4.05D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 9.91D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-09 4.74D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 1.99D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.39D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000453907 -0.000088146 0.000177377 2 6 -0.000142219 -0.000013200 0.000168294 3 6 -0.000142730 -0.000123583 0.000004415 4 6 -0.000121830 -0.000102646 -0.000235198 5 6 -0.001193883 -0.000434248 0.000074978 6 6 -0.000651496 -0.000370384 0.000115379 7 1 -0.000052851 -0.000034342 0.000007896 8 6 -0.000818752 0.008795769 -0.001741117 9 6 0.004296333 0.003826007 0.001269190 10 1 -0.000452899 -0.000678785 0.000011679 11 1 -0.000384991 -0.000430502 -0.000136241 12 1 -0.000277575 -0.000740487 -0.000046899 13 1 0.000009148 -0.000013332 -0.000052900 14 1 -0.000001067 -0.000015173 0.000000907 15 1 -0.000006089 0.000003065 0.000023577 16 1 -0.000046969 -0.000007532 0.000029254 17 1 -0.001507929 -0.004020436 -0.000343564 18 5 0.004452495 -0.007377612 0.001882867 19 1 -0.001275175 0.000931737 -0.000569125 20 1 -0.001227615 0.000893830 -0.000640771 ------------------------------------------------------------------- Cartesian Forces: Max 0.008795769 RMS 0.001923218 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000223( 1) 3 C 2 0.000753( 2) 1 0.003524( 20) 4 C 3 0.000881( 3) 2 0.004183( 21) 1 -0.000415( 38) 0 5 C 4 -0.000272( 4) 3 0.002874( 22) 2 -0.000049( 39) 0 6 C 1 -0.000060( 5) 2 0.001679( 23) 3 -0.001696( 40) 0 7 H 6 -0.000008( 6) 1 -0.000108( 24) 2 -0.000061( 41) 0 8 C 5 0.002449( 7) 6 0.001837( 25) 1 0.000860( 42) 0 9 C 8 0.006184( 8) 5 -0.000392( 26) 6 0.003154( 43) 0 10 H 9 -0.000018( 9) 8 -0.000420( 27) 5 -0.001418( 44) 0 11 H 9 -0.000013( 10) 8 -0.000584( 28) 5 0.000928( 45) 0 12 H 8 0.000092( 11) 5 -0.000516( 29) 6 -0.001391( 46) 0 13 H 4 -0.000019( 12) 5 -0.000103( 30) 6 -0.000024( 47) 0 14 H 3 0.000001( 13) 4 0.000002( 31) 5 -0.000027( 48) 0 15 H 2 0.000017( 14) 1 0.000035( 32) 6 -0.000005( 49) 0 16 H 1 0.000026( 15) 2 -0.000100( 33) 3 -0.000013( 50) 0 17 H 8 -0.004185( 16) 2 -0.001635( 34) 3 -0.002947( 51) 0 18 B 9 -0.005182( 17) 2 0.006166( 35) 3 0.003226( 52) 0 19 H 18 -0.000252( 18) 1 -0.000859( 36) 2 -0.001333( 53) 0 20 H 18 -0.000315( 19) 19 0.000971( 37) 1 0.002907( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006183816 RMS 0.002045019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.51724 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359479 -0.089433 -0.279317 2 6 0 -2.358225 -0.088943 1.110916 3 6 0 -1.148296 -0.089492 1.799871 4 6 0 0.054224 -0.096930 1.105608 5 6 0 0.061721 -0.096511 -0.291528 6 6 0 -1.156138 -0.086982 -0.973726 7 1 0 -1.160587 -0.078988 -2.058335 8 6 0 1.318864 -0.099780 -1.083589 9 6 0 2.584198 -0.548915 -0.588371 10 1 0 3.242332 -1.043926 -1.288914 11 1 0 2.624170 -0.938635 0.419388 12 1 0 1.162810 -0.172769 -2.154127 13 1 0 0.987640 -0.088464 1.653578 14 1 0 -1.141806 -0.084422 2.883279 15 1 0 -3.294410 -0.086748 1.656101 16 1 0 -3.296133 -0.088184 -0.823721 17 1 0 1.522623 1.431290 -1.165099 18 5 0 2.663548 1.126625 -0.685110 19 1 0 3.396145 1.473300 -1.560875 20 1 0 2.618857 1.622790 0.398897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390233 0.000000 3 C 2.406238 1.392331 0.000000 4 C 2.782810 2.412467 1.388564 0.000000 5 C 2.421240 2.796970 2.416224 1.397156 0.000000 6 C 1.389330 2.406397 2.773609 2.405973 1.395946 7 H 2.145311 3.388006 3.858239 3.389192 2.148476 8 C 3.765258 4.282166 3.794908 2.528222 1.485860 9 C 4.974593 5.246588 4.454916 3.078088 2.579860 10 H 5.771536 6.167448 5.452445 4.098118 3.465352 11 H 5.103537 5.101416 4.105883 2.789980 2.789394 12 H 3.991037 4.802626 4.580638 3.443920 2.165060 13 H 3.865137 3.389586 2.140940 1.082409 2.154258 14 H 3.388918 2.149644 1.083440 2.142605 3.395294 15 H 2.149406 1.083363 2.150926 3.393596 3.880331 16 H 1.083374 2.149998 3.390640 3.866171 3.399776 17 H 4.262385 4.748929 4.270554 3.106085 2.287255 18 B 5.184039 5.470056 4.710013 3.392982 2.901805 19 H 6.100142 6.533899 5.864202 4.554579 3.897940 20 H 5.308061 5.311153 4.368761 3.167684 3.157789 6 7 8 9 10 6 C 0.000000 7 H 1.084648 0.000000 8 C 2.477473 2.664252 0.000000 9 C 3.788403 4.050313 1.431095 0.000000 10 H 4.512386 4.572615 2.152510 1.081174 0.000000 11 H 4.117865 4.604616 2.160194 1.081229 1.819754 12 H 2.603503 2.327261 1.084311 2.147887 2.414937 13 H 3.390946 4.288737 2.757158 2.790582 3.828160 14 H 3.857032 4.941653 4.668102 5.113826 6.127684 15 H 3.389424 4.283725 5.365480 6.309460 7.233139 16 H 2.145246 2.466762 4.622322 5.903046 6.624301 17 H 3.085050 3.205998 1.546718 2.319648 3.016525 18 B 4.018226 4.238308 1.863070 1.680205 2.326126 19 H 4.847938 4.839511 2.649052 2.386289 2.536542 20 H 4.365547 4.818530 2.618204 2.385833 3.216955 11 12 13 14 15 11 H 0.000000 12 H 3.056976 0.000000 13 H 2.219065 3.812664 0.000000 14 H 4.580722 5.540263 2.459008 0.000000 15 H 6.106125 5.864473 4.282051 2.477837 0.000000 16 H 6.108893 4.653956 4.948507 4.287539 2.479823 17 H 3.056230 1.918501 3.246659 5.077985 5.785103 18 B 2.342384 2.469544 3.123230 5.355441 6.515428 19 H 3.214780 2.837124 4.309607 6.539878 7.585922 20 H 2.561512 3.444130 2.676468 4.819680 6.282500 16 17 18 19 20 16 H 0.000000 17 H 5.064163 0.000000 18 B 6.083812 1.274723 0.000000 19 H 6.911455 1.915329 1.193250 0.000000 20 H 6.277685 1.919501 1.192999 2.113582 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0386823 1.0712907 0.9249139 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8866595170 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000263 -0.000162 -0.000085 Rot= 1.000000 0.000075 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373903831 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16473220D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 4.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 9.97D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-09 4.77D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.88D-12 1.97D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.41D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000498106 -0.000089430 0.000194699 2 6 -0.000155867 -0.000013650 0.000184641 3 6 -0.000159189 -0.000131588 0.000006433 4 6 -0.000134369 -0.000115012 -0.000255977 5 6 -0.001334042 -0.000518650 0.000095484 6 6 -0.000718750 -0.000407114 0.000131614 7 1 -0.000057524 -0.000038933 0.000009068 8 6 -0.000972606 0.009712724 -0.001971732 9 6 0.004756662 0.004187856 0.001407182 10 1 -0.000499815 -0.000743786 0.000013793 11 1 -0.000426888 -0.000476593 -0.000152503 12 1 -0.000308999 -0.000839973 -0.000049565 13 1 0.000010113 -0.000015125 -0.000057966 14 1 -0.000001552 -0.000015946 0.000001161 15 1 -0.000006713 0.000003062 0.000025754 16 1 -0.000051584 -0.000007435 0.000032110 17 1 -0.001674120 -0.004453753 -0.000386588 18 5 0.004996727 -0.008031008 0.002104276 19 1 -0.001409512 0.001019113 -0.000618921 20 1 -0.001353865 0.000975239 -0.000712965 ------------------------------------------------------------------- Cartesian Forces: Max 0.009712724 RMS 0.002121313 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000232( 1) 3 C 2 0.000825( 2) 1 0.003863( 20) 4 C 3 0.000983( 3) 2 0.004595( 21) 1 -0.000140( 38) 0 5 C 4 -0.000280( 4) 3 0.003181( 22) 2 0.000106( 39) 0 6 C 1 -0.000080( 5) 2 0.001822( 23) 3 -0.001725( 40) 0 7 H 6 -0.000009( 6) 1 -0.000118( 24) 2 -0.000069( 41) 0 8 C 5 0.002724( 7) 6 0.001997( 25) 1 0.001005( 42) 0 9 C 8 0.006904( 8) 5 -0.000386( 26) 6 0.003310( 43) 0 10 H 9 -0.000022( 9) 8 -0.000463( 27) 5 -0.001557( 44) 0 11 H 9 -0.000016( 10) 8 -0.000648( 28) 5 0.001028( 45) 0 12 H 8 0.000100( 11) 5 -0.000574( 29) 6 -0.001577( 46) 0 13 H 4 -0.000021( 12) 5 -0.000112( 30) 6 -0.000027( 47) 0 14 H 3 0.000001( 13) 4 0.000003( 31) 5 -0.000028( 48) 0 15 H 2 0.000019( 14) 1 0.000039( 32) 6 -0.000005( 49) 0 16 H 1 0.000028( 15) 2 -0.000110( 33) 3 -0.000013( 50) 0 17 H 8 -0.004636( 16) 2 -0.001811( 34) 3 -0.003288( 51) 0 18 B 9 -0.005628( 17) 2 0.007007( 35) 3 0.003755( 52) 0 19 H 18 -0.000288( 18) 1 -0.000937( 36) 2 -0.001463( 53) 0 20 H 18 -0.000357( 19) 19 0.001080( 37) 1 0.003194( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007007140 RMS 0.002266918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.55703 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359600 -0.089454 -0.279269 2 6 0 -2.358263 -0.088946 1.110961 3 6 0 -1.148335 -0.089524 1.799872 4 6 0 0.054191 -0.096958 1.105546 5 6 0 0.061394 -0.096642 -0.291504 6 6 0 -1.156313 -0.087081 -0.973693 7 1 0 -1.160753 -0.079102 -2.058308 8 6 0 1.318620 -0.097415 -1.084074 9 6 0 2.585357 -0.547898 -0.588028 10 1 0 3.240887 -1.046079 -1.288877 11 1 0 2.622930 -0.940020 0.418947 12 1 0 1.161909 -0.175233 -2.154275 13 1 0 0.987669 -0.088508 1.653411 14 1 0 -1.141811 -0.084467 2.883283 15 1 0 -3.294430 -0.086739 1.656175 16 1 0 -3.296282 -0.088204 -0.823628 17 1 0 1.517760 1.418357 -1.166229 18 5 0 2.664883 1.124506 -0.684548 19 1 0 3.392063 1.476248 -1.562666 20 1 0 2.614932 1.625609 0.396833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390231 0.000000 3 C 2.406240 1.392309 0.000000 4 C 2.782832 2.412473 1.388601 0.000000 5 C 2.421035 2.796731 2.416060 1.397068 0.000000 6 C 1.389291 2.406339 2.773578 2.405962 1.395810 7 H 2.145302 3.387977 3.858215 3.389156 2.148383 8 C 3.765246 4.282256 3.795138 2.528481 1.486199 9 C 4.975751 5.247530 4.455629 3.078691 2.581075 10 H 5.770606 6.166506 5.451664 4.097454 3.464875 11 H 5.102604 5.100538 4.105209 2.789371 2.788816 12 H 3.990492 4.802168 4.580377 3.443777 2.165001 13 H 3.865160 3.389618 2.141020 1.082408 2.154238 14 H 3.388919 2.149628 1.083442 2.142644 3.395161 15 H 2.149386 1.083362 2.150902 3.393605 3.880091 16 H 1.083375 2.150003 3.390639 3.866194 3.399590 17 H 4.253717 4.741424 4.263745 3.098254 2.276262 18 B 5.184918 5.470677 4.710291 3.392952 2.902385 19 H 6.097553 6.531796 5.862893 4.553649 3.896562 20 H 5.305141 5.308705 4.367193 3.166529 3.156028 6 7 8 9 10 6 C 0.000000 7 H 1.084653 0.000000 8 C 2.477415 2.663974 0.000000 9 C 3.789616 4.051522 1.433045 0.000000 10 H 4.511584 4.571816 2.153374 1.081247 0.000000 11 H 4.116993 4.603719 2.161083 1.081281 1.819281 12 H 2.603017 2.326630 1.084410 2.149003 2.414422 13 H 3.390920 4.288666 2.757432 2.790643 3.827661 14 H 3.857004 4.941630 4.668384 5.114347 6.126962 15 H 3.389358 4.283693 5.365567 6.310389 7.232153 16 H 2.145224 2.466780 4.622255 5.904278 6.623335 17 H 3.074749 3.195719 1.531003 2.310896 3.009594 18 B 4.019091 4.239266 1.861487 1.677073 2.325604 19 H 4.845474 4.836621 2.646626 2.387019 2.541642 20 H 4.362791 4.815553 2.615783 2.386411 3.220459 11 12 13 14 15 11 H 0.000000 12 H 3.056297 0.000000 13 H 2.218795 3.812656 0.000000 14 H 4.580196 5.540068 2.459123 0.000000 15 H 6.105241 5.863985 4.282100 2.477815 0.000000 16 H 6.107917 4.653350 4.948531 4.287534 2.479805 17 H 3.048955 1.908506 3.240680 5.072509 5.778274 18 B 2.341309 2.471508 3.122579 5.355553 6.516096 19 H 3.218183 2.837424 4.309608 6.538983 7.583736 20 H 2.565737 3.444192 2.676783 4.818704 6.280019 16 17 18 19 20 16 H 0.000000 17 H 5.055898 0.000000 18 B 6.084858 1.278381 0.000000 19 H 6.908520 1.916645 1.193149 0.000000 20 H 6.274483 1.920912 1.192889 2.113262 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0408499 1.0713211 0.9247813 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9264742290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000264 -0.000164 -0.000085 Rot= 1.000000 0.000075 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.374204180 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16463388D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-02 3.97D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-09 4.81D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.89D-12 1.94D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.42D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000543429 -0.000089924 0.000212469 2 6 -0.000169950 -0.000014055 0.000201608 3 6 -0.000176299 -0.000139339 0.000008809 4 6 -0.000147629 -0.000128005 -0.000276702 5 6 -0.001479086 -0.000610668 0.000118144 6 6 -0.000788274 -0.000444546 0.000148785 7 1 -0.000062261 -0.000043791 0.000010282 8 6 -0.001143098 0.010639776 -0.002215637 9 6 0.005227698 0.004554314 0.001548946 10 1 -0.000547486 -0.000808637 0.000016227 11 1 -0.000469787 -0.000523189 -0.000169415 12 1 -0.000341142 -0.000945085 -0.000051635 13 1 0.000011030 -0.000017000 -0.000063098 14 1 -0.000002112 -0.000016652 0.000001419 15 1 -0.000007382 0.000003019 0.000027987 16 1 -0.000056368 -0.000007245 0.000035011 17 1 -0.001842267 -0.004889124 -0.000432138 18 5 0.005566293 -0.008681978 0.002334524 19 1 -0.001546451 0.001106117 -0.000668087 20 1 -0.001482000 0.001056010 -0.000787499 ------------------------------------------------------------------- Cartesian Forces: Max 0.010639776 RMS 0.002322651 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000240( 1) 3 C 2 0.000900( 2) 1 0.004214( 20) 4 C 3 0.001090( 3) 2 0.005022( 21) 1 0.000197( 38) 0 5 C 4 -0.000285( 4) 3 0.003500( 22) 2 0.000293( 39) 0 6 C 1 -0.000102( 5) 2 0.001966( 23) 3 -0.001728( 40) 0 7 H 6 -0.000010( 6) 1 -0.000128( 24) 2 -0.000078( 41) 0 8 C 5 0.003010( 7) 6 0.002160( 25) 1 0.001163( 42) 0 9 C 8 0.007652( 8) 5 -0.000371( 26) 6 0.003439( 43) 0 10 H 9 -0.000028( 9) 8 -0.000507( 27) 5 -0.001696( 44) 0 11 H 9 -0.000019( 10) 8 -0.000713( 28) 5 0.001130( 45) 0 12 H 8 0.000107( 11) 5 -0.000634( 29) 6 -0.001774( 46) 0 13 H 4 -0.000023( 12) 5 -0.000122( 30) 6 -0.000030( 47) 0 14 H 3 0.000001( 13) 4 0.000004( 31) 5 -0.000030( 48) 0 15 H 2 0.000020( 14) 1 0.000042( 32) 6 -0.000005( 49) 0 16 H 1 0.000031( 15) 2 -0.000120( 33) 3 -0.000013( 50) 0 17 H 8 -0.005090( 16) 2 -0.001987( 34) 3 -0.003639( 51) 0 18 B 9 -0.006072( 17) 2 0.007904( 35) 3 0.004329( 52) 0 19 H 18 -0.000326( 18) 1 -0.001014( 36) 2 -0.001594( 53) 0 20 H 18 -0.000401( 19) 19 0.001192( 37) 1 0.003483( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007904156 RMS 0.002498339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.59682 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359720 -0.089473 -0.279222 2 6 0 -2.358300 -0.088949 1.111005 3 6 0 -1.148374 -0.089554 1.799874 4 6 0 0.054158 -0.096987 1.105485 5 6 0 0.061063 -0.096782 -0.291476 6 6 0 -1.156489 -0.087180 -0.973660 7 1 0 -1.160916 -0.079219 -2.058280 8 6 0 1.318359 -0.095051 -1.084571 9 6 0 2.586520 -0.546888 -0.587683 10 1 0 3.239442 -1.048214 -1.288837 11 1 0 2.621685 -0.941407 0.418499 12 1 0 1.161002 -0.177763 -2.154415 13 1 0 0.987698 -0.088554 1.653244 14 1 0 -1.141817 -0.084510 2.883287 15 1 0 -3.294449 -0.086732 1.656249 16 1 0 -3.296431 -0.088222 -0.823536 17 1 0 1.512879 1.405413 -1.167382 18 5 0 2.666241 1.122414 -0.683979 19 1 0 3.387976 1.479166 -1.564429 20 1 0 2.611012 1.628393 0.394751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390228 0.000000 3 C 2.406242 1.392287 0.000000 4 C 2.782855 2.412478 1.388638 0.000000 5 C 2.420826 2.796486 2.415893 1.396978 0.000000 6 C 1.389250 2.406280 2.773547 2.405952 1.395672 7 H 2.145293 3.387948 3.858189 3.389120 2.148288 8 C 3.765220 4.282338 3.795370 2.528746 1.486538 9 C 4.976913 5.248475 4.456346 3.079299 2.582298 10 H 5.769673 6.165562 5.450881 4.096785 3.464397 11 H 5.101667 5.099657 4.104534 2.788761 2.788232 12 H 3.989941 4.801702 4.580110 3.443629 2.164940 13 H 3.865183 3.389650 2.141099 1.082408 2.154218 14 H 3.388920 2.149612 1.083444 2.142683 3.395024 15 H 2.149366 1.083361 2.150877 3.393614 3.879845 16 H 1.083377 2.150009 3.390638 3.866218 3.399401 17 H 4.245061 4.733941 4.256972 3.090469 2.265297 18 B 5.185826 5.471324 4.710593 3.392949 2.903007 19 H 6.094949 6.529673 5.861561 4.552696 3.895172 20 H 5.302215 5.306256 4.365627 3.165372 3.154263 6 7 8 9 10 6 C 0.000000 7 H 1.084659 0.000000 8 C 2.477344 2.663675 0.000000 9 C 3.790834 4.052733 1.435021 0.000000 10 H 4.510780 4.571012 2.154253 1.081320 0.000000 11 H 4.116116 4.602812 2.161989 1.081334 1.818799 12 H 2.602528 2.325996 1.084513 2.150117 2.413882 13 H 3.390894 4.288595 2.757718 2.790709 3.827158 14 H 3.856975 4.941607 4.668669 5.114872 6.126236 15 H 3.389291 4.283661 5.365647 6.311321 7.231163 16 H 2.145202 2.466799 4.622172 5.905515 6.622366 17 H 3.064456 3.185438 1.515285 2.302224 3.002675 18 B 4.019987 4.240255 1.859968 1.673977 2.325089 19 H 4.842996 4.833723 2.644189 2.387731 2.546696 20 H 4.360023 4.812562 2.613352 2.386970 3.223914 11 12 13 14 15 11 H 0.000000 12 H 3.055591 0.000000 13 H 2.218528 3.812645 0.000000 14 H 4.579672 5.539866 2.459239 0.000000 15 H 6.104354 5.863488 4.282149 2.477792 0.000000 16 H 6.106936 4.652737 4.948555 4.287529 2.479786 17 H 3.041716 1.898551 3.234762 5.067071 5.771464 18 B 2.340257 2.473537 3.121949 5.355685 6.516789 19 H 3.221549 2.837765 4.309582 6.538064 7.581531 20 H 2.569932 3.444268 2.677099 4.817735 6.277540 16 17 18 19 20 16 H 0.000000 17 H 5.047637 0.000000 18 B 6.085932 1.282189 0.000000 19 H 6.905572 1.918091 1.193049 0.000000 20 H 6.271274 1.922467 1.192780 2.112896 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0429714 1.0713469 0.9246467 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9658627306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000265 -0.000167 -0.000085 Rot= 1.000000 0.000076 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.374532158 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16454687D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 3.98D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-09 4.87D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.89D-12 1.91D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.43D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000589776 -0.000089662 0.000230654 2 6 -0.000184521 -0.000014436 0.000219018 3 6 -0.000194171 -0.000146830 0.000011544 4 6 -0.000161695 -0.000141627 -0.000297381 5 6 -0.001628276 -0.000710005 0.000142733 6 6 -0.000860075 -0.000482594 0.000166913 7 1 -0.000067048 -0.000048898 0.000011647 8 6 -0.001330560 0.011567987 -0.002472109 9 6 0.005706406 0.004923889 0.001693566 10 1 -0.000595542 -0.000872812 0.000018943 11 1 -0.000513424 -0.000569908 -0.000186811 12 1 -0.000373721 -0.001055345 -0.000052935 13 1 0.000011978 -0.000018944 -0.000068194 14 1 -0.000002740 -0.000017287 0.000001774 15 1 -0.000008050 0.000002940 0.000030273 16 1 -0.000061194 -0.000006962 0.000038035 17 1 -0.002010318 -0.005320473 -0.000480246 18 5 0.006158933 -0.009326646 0.002572705 19 1 -0.001685009 0.001192073 -0.000716265 20 1 -0.001611199 0.001135538 -0.000863862 ------------------------------------------------------------------- Cartesian Forces: Max 0.011567987 RMS 0.002525782 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000246( 1) 3 C 2 0.000976( 2) 1 0.004577( 20) 4 C 3 0.001202( 3) 2 0.005462( 21) 1 0.000599( 38) 0 5 C 4 -0.000288( 4) 3 0.003833( 22) 2 0.000513( 39) 0 6 C 1 -0.000127( 5) 2 0.002111( 23) 3 -0.001704( 40) 0 7 H 6 -0.000012( 6) 1 -0.000137( 24) 2 -0.000087( 41) 0 8 C 5 0.003307( 7) 6 0.002324( 25) 1 0.001333( 42) 0 9 C 8 0.008425( 8) 5 -0.000348( 26) 6 0.003538( 43) 0 10 H 9 -0.000034( 9) 8 -0.000552( 27) 5 -0.001834( 44) 0 11 H 9 -0.000023( 10) 8 -0.000779( 28) 5 0.001233( 45) 0 12 H 8 0.000114( 11) 5 -0.000694( 29) 6 -0.001981( 46) 0 13 H 4 -0.000024( 12) 5 -0.000132( 30) 6 -0.000034( 47) 0 14 H 3 0.000002( 13) 4 0.000006( 31) 5 -0.000031( 48) 0 15 H 2 0.000022( 14) 1 0.000045( 32) 6 -0.000005( 49) 0 16 H 1 0.000034( 15) 2 -0.000130( 33) 3 -0.000012( 50) 0 17 H 8 -0.005539( 16) 2 -0.002161( 34) 3 -0.003998( 51) 0 18 B 9 -0.006511( 17) 2 0.008856( 35) 3 0.004947( 52) 0 19 H 18 -0.000367( 18) 1 -0.001091( 36) 2 -0.001725( 53) 0 20 H 18 -0.000447( 19) 19 0.001307( 37) 1 0.003772( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008855538 RMS 0.002738958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.63661 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359841 -0.089491 -0.279175 2 6 0 -2.358338 -0.088952 1.111050 3 6 0 -1.148414 -0.089584 1.799877 4 6 0 0.054125 -0.097016 1.105425 5 6 0 0.060729 -0.096931 -0.291446 6 6 0 -1.156665 -0.087278 -0.973625 7 1 0 -1.161079 -0.079339 -2.058252 8 6 0 1.318079 -0.092689 -1.085081 9 6 0 2.587686 -0.545884 -0.587336 10 1 0 3.237997 -1.050332 -1.288793 11 1 0 2.620434 -0.942795 0.418045 12 1 0 1.160089 -0.180360 -2.154547 13 1 0 0.987727 -0.088600 1.653078 14 1 0 -1.141824 -0.084551 2.883291 15 1 0 -3.294469 -0.086725 1.656323 16 1 0 -3.296580 -0.088238 -0.823443 17 1 0 1.507987 1.392472 -1.168562 18 5 0 2.667623 1.120349 -0.683403 19 1 0 3.383881 1.482056 -1.566167 20 1 0 2.607093 1.631146 0.392651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390226 0.000000 3 C 2.406244 1.392264 0.000000 4 C 2.782877 2.412483 1.388675 0.000000 5 C 2.420612 2.796237 2.415722 1.396886 0.000000 6 C 1.389208 2.406219 2.773515 2.405942 1.395532 7 H 2.145285 3.387919 3.858163 3.389083 2.148191 8 C 3.765182 4.282412 3.795601 2.529015 1.486878 9 C 4.978080 5.249425 4.457067 3.079912 2.583529 10 H 5.768737 6.164613 5.450094 4.096111 3.463915 11 H 5.100723 5.098771 4.103857 2.788149 2.787643 12 H 3.989383 4.801229 4.579835 3.443474 2.164878 13 H 3.865206 3.389682 2.141180 1.082409 2.154198 14 H 3.388921 2.149596 1.083446 2.142722 3.394885 15 H 2.149346 1.083360 2.150853 3.393623 3.879595 16 H 1.083378 2.150014 3.390638 3.866242 3.399208 17 H 4.236427 4.726491 4.250245 3.082743 2.254376 18 B 5.186762 5.471997 4.710919 3.392971 2.903669 19 H 6.092327 6.527529 5.860205 4.551719 3.893771 20 H 5.299281 5.303805 4.364062 3.164212 3.152493 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 C 2.477259 2.663356 0.000000 9 C 3.792058 4.053948 1.437024 0.000000 10 H 4.509973 4.570204 2.155148 1.081394 0.000000 11 H 4.115231 4.601895 2.162914 1.081389 1.818308 12 H 2.602035 2.325359 1.084621 2.151230 2.413314 13 H 3.390869 4.288522 2.758019 2.790777 3.826650 14 H 3.856946 4.941583 4.668958 5.115402 6.125508 15 H 3.389223 4.283628 5.365718 6.312257 7.230170 16 H 2.145179 2.466819 4.622072 5.906757 6.621395 17 H 3.054182 3.175167 1.499579 2.293643 2.995778 18 B 4.020916 4.241275 1.858513 1.670913 2.324581 19 H 4.840503 4.830814 2.641742 2.388426 2.551707 20 H 4.357243 4.809553 2.610911 2.387511 3.227323 11 12 13 14 15 11 H 0.000000 12 H 3.054856 0.000000 13 H 2.218262 3.812629 0.000000 14 H 4.579149 5.539656 2.459355 0.000000 15 H 6.103463 5.862983 4.282198 2.477768 0.000000 16 H 6.105949 4.652119 4.948580 4.287524 2.479767 17 H 3.034524 1.888650 3.228916 5.061680 5.764684 18 B 2.339226 2.475634 3.121338 5.355836 6.517506 19 H 3.224881 2.838146 4.309531 6.537120 7.579305 20 H 2.574101 3.444356 2.677415 4.816772 6.275061 16 17 18 19 20 16 H 0.000000 17 H 5.039392 0.000000 18 B 6.087036 1.286151 0.000000 19 H 6.902609 1.919660 1.192950 0.000000 20 H 6.268056 1.924158 1.192673 2.112485 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0450477 1.0713678 0.9245098 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.0047954973 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000266 -0.000169 -0.000085 Rot= 1.000000 0.000076 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.374887685 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16447427D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 3.99D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-09 4.90D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.87D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.43D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000637108 -0.000088700 0.000249252 2 6 -0.000199583 -0.000014792 0.000236993 3 6 -0.000212664 -0.000154067 0.000014715 4 6 -0.000176625 -0.000155862 -0.000317772 5 6 -0.001780526 -0.000816271 0.000169023 6 6 -0.000934120 -0.000521161 0.000185906 7 1 -0.000071893 -0.000054229 0.000013076 8 6 -0.001535041 0.012487293 -0.002739909 9 6 0.006189486 0.005294879 0.001840062 10 1 -0.000643668 -0.000935683 0.000021964 11 1 -0.000557529 -0.000616269 -0.000204643 12 1 -0.000406458 -0.001170182 -0.000053431 13 1 0.000012853 -0.000020943 -0.000073272 14 1 -0.000003444 -0.000017850 0.000002154 15 1 -0.000008757 0.000002830 0.000032623 16 1 -0.000066161 -0.000006589 0.000041116 17 1 -0.002176232 -0.005741058 -0.000531009 18 5 0.006772219 -0.009960704 0.002817767 19 1 -0.001824178 0.001276234 -0.000763008 20 1 -0.001740574 0.001213126 -0.000941606 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487293 RMS 0.002729083 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000252( 1) 3 C 2 0.001055( 2) 1 0.004952( 20) 4 C 3 0.001319( 3) 2 0.005917( 21) 1 0.001070( 38) 0 5 C 4 -0.000288( 4) 3 0.004180( 22) 2 0.000768( 39) 0 6 C 1 -0.000155( 5) 2 0.002258( 23) 3 -0.001649( 40) 0 7 H 6 -0.000013( 6) 1 -0.000147( 24) 2 -0.000097( 41) 0 8 C 5 0.003613( 7) 6 0.002491( 25) 1 0.001515( 42) 0 9 C 8 0.009220( 8) 5 -0.000316( 26) 6 0.003605( 43) 0 10 H 9 -0.000041( 9) 8 -0.000596( 27) 5 -0.001970( 44) 0 11 H 9 -0.000028( 10) 8 -0.000847( 28) 5 0.001335( 45) 0 12 H 8 0.000120( 11) 5 -0.000755( 29) 6 -0.002197( 46) 0 13 H 4 -0.000026( 12) 5 -0.000142( 30) 6 -0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000007( 31) 5 -0.000032( 48) 0 15 H 2 0.000024( 14) 1 0.000049( 32) 6 -0.000005( 49) 0 16 H 1 0.000036( 15) 2 -0.000141( 33) 3 -0.000012( 50) 0 17 H 8 -0.005978( 16) 2 -0.002330( 34) 3 -0.004362( 51) 0 18 B 9 -0.006943( 17) 2 0.009859( 35) 3 0.005610( 52) 0 19 H 18 -0.000409( 18) 1 -0.001165( 36) 2 -0.001856( 53) 0 20 H 18 -0.000496( 19) 19 0.001424( 37) 1 0.004059( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009859406 RMS 0.002988481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.67640 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359961 -0.089507 -0.279128 2 6 0 -2.358376 -0.088955 1.111095 3 6 0 -1.148455 -0.089612 1.799880 4 6 0 0.054091 -0.097046 1.105365 5 6 0 0.060390 -0.097090 -0.291413 6 6 0 -1.156842 -0.087377 -0.973589 7 1 0 -1.161240 -0.079463 -2.058222 8 6 0 1.317781 -0.090328 -1.085605 9 6 0 2.588859 -0.544884 -0.586987 10 1 0 3.236550 -1.052434 -1.288745 11 1 0 2.619175 -0.944185 0.417584 12 1 0 1.159169 -0.183026 -2.154669 13 1 0 0.987756 -0.088648 1.652914 14 1 0 -1.141833 -0.084591 2.883296 15 1 0 -3.294489 -0.086719 1.656396 16 1 0 -3.296729 -0.088252 -0.823350 17 1 0 1.503085 1.379553 -1.169770 18 5 0 2.669030 1.118305 -0.682819 19 1 0 3.379775 1.484922 -1.567880 20 1 0 2.603173 1.633868 0.390529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390224 0.000000 3 C 2.406247 1.392241 0.000000 4 C 2.782899 2.412487 1.388713 0.000000 5 C 2.420395 2.795983 2.415547 1.396792 0.000000 6 C 1.389164 2.406157 2.773483 2.405931 1.395390 7 H 2.145276 3.387889 3.858136 3.389044 2.148094 8 C 3.765129 4.282478 3.795832 2.529290 1.487218 9 C 4.979254 5.250379 4.457793 3.080529 2.584770 10 H 5.767798 6.163661 5.449302 4.095433 3.463429 11 H 5.099773 5.097881 4.103178 2.787533 2.787046 12 H 3.988819 4.800748 4.579554 3.443314 2.164815 13 H 3.865229 3.389714 2.141260 1.082409 2.154178 14 H 3.388922 2.149580 1.083448 2.142762 3.394742 15 H 2.149326 1.083359 2.150827 3.393631 3.879340 16 H 1.083380 2.150020 3.390637 3.866266 3.399012 17 H 4.227825 4.719083 4.243575 3.075088 2.243514 18 B 5.187728 5.472697 4.711268 3.393020 2.904373 19 H 6.089686 6.525363 5.858825 4.550718 3.892357 20 H 5.296335 5.301349 4.362496 3.163048 3.150715 6 7 8 9 10 6 C 0.000000 7 H 1.084670 0.000000 8 C 2.477159 2.663015 0.000000 9 C 3.793290 4.055168 1.439055 0.000000 10 H 4.509163 4.569390 2.156058 1.081468 0.000000 11 H 4.114340 4.600967 2.163857 1.081446 1.817808 12 H 2.601539 2.324721 1.084734 2.152343 2.412717 13 H 3.390844 4.288449 2.758334 2.790849 3.826135 14 H 3.856916 4.941559 4.669251 5.115936 6.124776 15 H 3.389153 4.283595 5.365782 6.313197 7.229172 16 H 2.145154 2.466839 4.621957 5.908005 6.620421 17 H 3.043942 3.164917 1.483904 2.285169 2.988915 18 B 4.021879 4.242328 1.857122 1.667875 2.324077 19 H 4.837995 4.827893 2.639284 2.389102 2.556679 20 H 4.354448 4.806526 2.608459 2.388034 3.230688 11 12 13 14 15 11 H 0.000000 12 H 3.054090 0.000000 13 H 2.217997 3.812607 0.000000 14 H 4.578626 5.539440 2.459472 0.000000 15 H 6.102567 5.862471 4.282246 2.477744 0.000000 16 H 6.104954 4.651496 4.948605 4.287519 2.479748 17 H 3.027393 1.878818 3.223154 5.056348 5.757941 18 B 2.338212 2.477798 3.120747 5.356007 6.518248 19 H 3.228179 2.838567 4.309453 6.536151 7.577058 20 H 2.578245 3.444457 2.677732 4.815813 6.272580 16 17 18 19 20 16 H 0.000000 17 H 5.031170 0.000000 18 B 6.088169 1.290271 0.000000 19 H 6.899630 1.921343 1.192854 0.000000 20 H 6.264826 1.925981 1.192568 2.112028 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0470794 1.0713837 0.9243702 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.0432325763 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000267 -0.000170 -0.000086 Rot= 1.000000 0.000077 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.375270373 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16441839D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 3.99D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-09 4.93D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.91D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.43D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000685423 -0.000087097 0.000268230 2 6 -0.000215171 -0.000015129 0.000255554 3 6 -0.000231721 -0.000161059 0.000018343 4 6 -0.000192528 -0.000170710 -0.000337740 5 6 -0.001934712 -0.000928978 0.000196733 6 6 -0.001010379 -0.000560158 0.000205659 7 1 -0.000076798 -0.000059756 0.000014581 8 6 -0.001756377 0.013386724 -0.003017530 9 6 0.006673268 0.005665505 0.001987324 10 1 -0.000691481 -0.000996623 0.000025264 11 1 -0.000601801 -0.000661790 -0.000222777 12 1 -0.000439035 -0.001288921 -0.000052997 13 1 0.000013652 -0.000022983 -0.000078282 14 1 -0.000004227 -0.000018337 0.000002577 15 1 -0.000009497 0.000002694 0.000035037 16 1 -0.000071246 -0.000006124 0.000044266 17 1 -0.002337918 -0.006143694 -0.000584540 18 5 0.007403372 -0.010579501 0.003068367 19 1 -0.001962817 0.001357846 -0.000807897 20 1 -0.001869161 0.001288091 -0.001020170 ------------------------------------------------------------------- Cartesian Forces: Max 0.013386724 RMS 0.002930778 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000257( 1) 3 C 2 0.001137( 2) 1 0.005342( 20) 4 C 3 0.001441( 3) 2 0.006388( 21) 1 0.001611( 38) 0 5 C 4 -0.000286( 4) 3 0.004542( 22) 2 0.001059( 39) 0 6 C 1 -0.000184( 5) 2 0.002407( 23) 3 -0.001564( 40) 0 7 H 6 -0.000015( 6) 1 -0.000157( 24) 2 -0.000106( 41) 0 8 C 5 0.003927( 7) 6 0.002660( 25) 1 0.001709( 42) 0 9 C 8 0.010032( 8) 5 -0.000275( 26) 6 0.003635( 43) 0 10 H 9 -0.000048( 9) 8 -0.000640( 27) 5 -0.002103( 44) 0 11 H 9 -0.000033( 10) 8 -0.000915( 28) 5 0.001437( 45) 0 12 H 8 0.000126( 11) 5 -0.000816( 29) 6 -0.002419( 46) 0 13 H 4 -0.000028( 12) 5 -0.000152( 30) 6 -0.000041( 47) 0 14 H 3 0.000002( 13) 4 0.000009( 31) 5 -0.000033( 48) 0 15 H 2 0.000026( 14) 1 0.000052( 32) 6 -0.000005( 49) 0 16 H 1 0.000039( 15) 2 -0.000152( 33) 3 -0.000011( 50) 0 17 H 8 -0.006398( 16) 2 -0.002491( 34) 3 -0.004729( 51) 0 18 B 9 -0.007365( 17) 2 0.010914( 35) 3 0.006316( 52) 0 19 H 18 -0.000452( 18) 1 -0.001237( 36) 2 -0.001985( 53) 0 20 H 18 -0.000546( 19) 19 0.001542( 37) 1 0.004343( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010913621 RMS 0.003246488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.71619 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360083 -0.089521 -0.279081 2 6 0 -2.358414 -0.088958 1.111140 3 6 0 -1.148496 -0.089640 1.799884 4 6 0 0.054057 -0.097076 1.105306 5 6 0 0.060047 -0.097258 -0.291377 6 6 0 -1.157021 -0.087476 -0.973553 7 1 0 -1.161401 -0.079590 -2.058190 8 6 0 1.317463 -0.087969 -1.086143 9 6 0 2.590037 -0.543885 -0.586636 10 1 0 3.235100 -1.054522 -1.288693 11 1 0 2.617908 -0.945576 0.417116 12 1 0 1.158243 -0.185764 -2.154781 13 1 0 0.987784 -0.088697 1.652750 14 1 0 -1.141842 -0.084628 2.883302 15 1 0 -3.294509 -0.086714 1.656470 16 1 0 -3.296879 -0.088264 -0.823257 17 1 0 1.498179 1.366673 -1.171011 18 5 0 2.670464 1.116280 -0.682225 19 1 0 3.375654 1.487764 -1.569572 20 1 0 2.599247 1.636564 0.388385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390222 0.000000 3 C 2.406249 1.392217 0.000000 4 C 2.782922 2.412492 1.388750 0.000000 5 C 2.420173 2.795725 2.415368 1.396695 0.000000 6 C 1.389119 2.406094 2.773450 2.405921 1.395247 7 H 2.145266 3.387858 3.858109 3.389005 2.147994 8 C 3.765062 4.282537 3.796064 2.529570 1.487560 9 C 4.980434 5.251340 4.458525 3.081153 2.586021 10 H 5.766854 6.162703 5.448505 4.094748 3.462940 11 H 5.098815 5.096984 4.102496 2.786914 2.786442 12 H 3.988249 4.800260 4.579264 3.443147 2.164751 13 H 3.865253 3.389747 2.141341 1.082410 2.154158 14 H 3.388923 2.149564 1.083451 2.142802 3.394596 15 H 2.149306 1.083357 2.150802 3.393639 3.879080 16 H 1.083382 2.150025 3.390637 3.866291 3.398813 17 H 4.219268 4.711728 4.236974 3.067518 2.232728 18 B 5.188727 5.473424 4.711642 3.393094 2.905119 19 H 6.087025 6.523174 5.857420 4.549692 3.890929 20 H 5.293376 5.298887 4.360927 3.161878 3.148928 6 7 8 9 10 6 C 0.000000 7 H 1.084675 0.000000 8 C 2.477044 2.662651 0.000000 9 C 3.794531 4.056394 1.441115 0.000000 10 H 4.508350 4.568571 2.156984 1.081544 0.000000 11 H 4.113440 4.600028 2.164818 1.081504 1.817300 12 H 2.601041 2.324081 1.084852 2.153454 2.412091 13 H 3.390819 4.288375 2.758663 2.790925 3.825615 14 H 3.856885 4.941534 4.669548 5.116474 6.124039 15 H 3.389081 4.283561 5.365837 6.314144 7.228169 16 H 2.145129 2.466860 4.621824 5.909261 6.619443 17 H 3.033748 3.154699 1.468280 2.276814 2.982101 18 B 4.022878 4.243416 1.855796 1.664859 2.323574 19 H 4.835469 4.824958 2.636815 2.389761 2.561614 20 H 4.351636 4.803476 2.605996 2.388537 3.234013 11 12 13 14 15 11 H 0.000000 12 H 3.053292 0.000000 13 H 2.217732 3.812581 0.000000 14 H 4.578103 5.539215 2.459590 0.000000 15 H 6.101665 5.861949 4.282295 2.477720 0.000000 16 H 6.103951 4.650868 4.948631 4.287514 2.479729 17 H 3.020337 1.869070 3.217488 5.051083 5.751246 18 B 2.337213 2.480031 3.120175 5.356197 6.519018 19 H 3.231447 2.839028 4.309351 6.535156 7.574787 20 H 2.582367 3.444570 2.678050 4.814858 6.270094 16 17 18 19 20 16 H 0.000000 17 H 5.022982 0.000000 18 B 6.089335 1.294551 0.000000 19 H 6.896633 1.923129 1.192760 0.000000 20 H 6.261582 1.927928 1.192465 2.111526 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0490668 1.0713942 0.9242278 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.0811231210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000268 -0.000171 -0.000086 Rot= 1.000000 0.000077 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.375679511 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16438065D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-02 4.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.22D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-09 4.93D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.94D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.42D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000734703 -0.000084924 0.000287564 2 6 -0.000231316 -0.000015448 0.000274719 3 6 -0.000251282 -0.000167815 0.000022467 4 6 -0.000209501 -0.000186172 -0.000357130 5 6 -0.002089607 -0.001047542 0.000225538 6 6 -0.001088821 -0.000599509 0.000226072 7 1 -0.000081766 -0.000065447 0.000016159 8 6 -0.001994155 0.014254436 -0.003303071 9 6 0.007153784 0.006033876 0.002134150 10 1 -0.000738588 -0.001054978 0.000028814 11 1 -0.000645923 -0.000705952 -0.000241077 12 1 -0.000471111 -0.001410788 -0.000051512 13 1 0.000014353 -0.000025045 -0.000083186 14 1 -0.000005090 -0.000018745 0.000003047 15 1 -0.000010272 0.000002539 0.000037518 16 1 -0.000076444 -0.000005567 0.000047486 17 1 -0.002493299 -0.006520802 -0.000640976 18 5 0.008049358 -0.011177996 0.003322880 19 1 -0.002099696 0.001436137 -0.000850506 20 1 -0.001995921 0.001359741 -0.001098958 ------------------------------------------------------------------- Cartesian Forces: Max 0.014254436 RMS 0.003128961 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000261( 1) 3 C 2 0.001221( 2) 1 0.005747( 20) 4 C 3 0.001568( 3) 2 0.006876( 21) 1 0.002225( 38) 0 5 C 4 -0.000281( 4) 3 0.004918( 22) 2 0.001387( 39) 0 6 C 1 -0.000216( 5) 2 0.002558( 23) 3 -0.001445( 40) 0 7 H 6 -0.000016( 6) 1 -0.000168( 24) 2 -0.000116( 41) 0 8 C 5 0.004249( 7) 6 0.002830( 25) 1 0.001915( 42) 0 9 C 8 0.010856( 8) 5 -0.000223( 26) 6 0.003626( 43) 0 10 H 9 -0.000057( 9) 8 -0.000683( 27) 5 -0.002232( 44) 0 11 H 9 -0.000039( 10) 8 -0.000983( 28) 5 0.001536( 45) 0 12 H 8 0.000130( 11) 5 -0.000876( 29) 6 -0.002648( 46) 0 13 H 4 -0.000030( 12) 5 -0.000161( 30) 6 -0.000045( 47) 0 14 H 3 0.000003( 13) 4 0.000010( 31) 5 -0.000033( 48) 0 15 H 2 0.000028( 14) 1 0.000056( 32) 6 -0.000004( 49) 0 16 H 1 0.000042( 15) 2 -0.000163( 33) 3 -0.000010( 50) 0 17 H 8 -0.006791( 16) 2 -0.002643( 34) 3 -0.005097( 51) 0 18 B 9 -0.007774( 17) 2 0.012016( 35) 3 0.007062( 52) 0 19 H 18 -0.000497( 18) 1 -0.001305( 36) 2 -0.002111( 53) 0 20 H 18 -0.000598( 19) 19 0.001660( 37) 1 0.004619( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012015938 RMS 0.003512487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.75598 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360205 -0.089535 -0.279033 2 6 0 -2.358452 -0.088960 1.111186 3 6 0 -1.148538 -0.089668 1.799887 4 6 0 0.054022 -0.097107 1.105247 5 6 0 0.059699 -0.097436 -0.291338 6 6 0 -1.157203 -0.087575 -0.973515 7 1 0 -1.161562 -0.079720 -2.058158 8 6 0 1.317124 -0.085612 -1.086696 9 6 0 2.591224 -0.542886 -0.586282 10 1 0 3.233645 -1.056596 -1.288637 11 1 0 2.616632 -0.946968 0.416640 12 1 0 1.157311 -0.188578 -2.154884 13 1 0 0.987812 -0.088746 1.652586 14 1 0 -1.141852 -0.084664 2.883308 15 1 0 -3.294529 -0.086709 1.656544 16 1 0 -3.297030 -0.088274 -0.823163 17 1 0 1.493270 1.353853 -1.172291 18 5 0 2.671929 1.114272 -0.681622 19 1 0 3.371515 1.490586 -1.571243 20 1 0 2.595311 1.639235 0.386215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390220 0.000000 3 C 2.406251 1.392194 0.000000 4 C 2.782944 2.412495 1.388788 0.000000 5 C 2.419948 2.795461 2.415186 1.396597 0.000000 6 C 1.389073 2.406030 2.773416 2.405911 1.395103 7 H 2.145256 3.387827 3.858080 3.388964 2.147893 8 C 3.764980 4.282587 3.796296 2.529856 1.487901 9 C 4.981623 5.252308 4.459263 3.081782 2.587283 10 H 5.765905 6.161739 5.447702 4.094057 3.462445 11 H 5.097848 5.096080 4.101809 2.786290 2.785829 12 H 3.987674 4.799763 4.578967 3.442973 2.164685 13 H 3.865277 3.389779 2.141422 1.082411 2.154138 14 H 3.388924 2.149547 1.083453 2.142842 3.394447 15 H 2.149286 1.083356 2.150775 3.393646 3.878815 16 H 1.083384 2.150031 3.390636 3.866315 3.398610 17 H 4.210765 4.704438 4.230454 3.060049 2.222035 18 B 5.189759 5.474182 4.712041 3.393196 2.905908 19 H 6.084341 6.520960 5.855989 4.548641 3.889485 20 H 5.290400 5.296415 4.359355 3.160702 3.147130 6 7 8 9 10 6 C 0.000000 7 H 1.084681 0.000000 8 C 2.476914 2.662266 0.000000 9 C 3.795782 4.057628 1.443207 0.000000 10 H 4.507532 4.567746 2.157926 1.081621 0.000000 11 H 4.112531 4.599076 2.165797 1.081564 1.816781 12 H 2.600540 2.323442 1.084974 2.154565 2.411432 13 H 3.390795 4.288299 2.759007 2.791003 3.825087 14 H 3.856854 4.941508 4.669850 5.117019 6.123296 15 H 3.389008 4.283527 5.365884 6.315097 7.227159 16 H 2.145103 2.466882 4.621674 5.910526 6.618462 17 H 3.023612 3.144524 1.452727 2.268597 2.975350 18 B 4.023915 4.244541 1.854536 1.661859 2.323071 19 H 4.832924 4.822006 2.634334 2.390400 2.566517 20 H 4.348803 4.800402 2.603522 2.389020 3.237298 11 12 13 14 15 11 H 0.000000 12 H 3.052459 0.000000 13 H 2.217467 3.812548 0.000000 14 H 4.577578 5.538983 2.459709 0.000000 15 H 6.100757 5.861420 4.282344 2.477695 0.000000 16 H 6.102939 4.650236 4.948657 4.287509 2.479709 17 H 3.013374 1.859422 3.211932 5.045898 5.744610 18 B 2.336225 2.482335 3.119620 5.356408 6.519816 19 H 3.234687 2.839530 4.309223 6.534136 7.572491 20 H 2.586469 3.444695 2.678370 4.813906 6.267602 16 17 18 19 20 16 H 0.000000 17 H 5.014837 0.000000 18 B 6.090536 1.298997 0.000000 19 H 6.893614 1.925010 1.192669 0.000000 20 H 6.258319 1.929994 1.192364 2.110979 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510101 1.0713990 0.9240821 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.1184040998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000269 -0.000172 -0.000087 Rot= 1.000000 0.000078 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.376114048 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16436139D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-02 4.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.25D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-09 4.94D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 1.95D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.44D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000784934 -0.000082257 0.000307232 2 6 -0.000248050 -0.000015751 0.000294507 3 6 -0.000271281 -0.000174348 0.000027128 4 6 -0.000227639 -0.000202257 -0.000375780 5 6 -0.002243886 -0.001171287 0.000255075 6 6 -0.001169401 -0.000639145 0.000247035 7 1 -0.000086802 -0.000071263 0.000017808 8 6 -0.002247717 0.015077810 -0.003594265 9 6 0.007626777 0.006398014 0.002279257 10 1 -0.000784582 -0.001110068 0.000032582 11 1 -0.000689557 -0.000748202 -0.000259395 12 1 -0.000502330 -0.001534912 -0.000048854 13 1 0.000014935 -0.000027106 -0.000087948 14 1 -0.000006034 -0.000019071 0.000003567 15 1 -0.000011082 0.000002375 0.000040072 16 1 -0.000081749 -0.000004916 0.000050776 17 1 -0.002640288 -0.006864512 -0.000700457 18 5 0.008706865 -0.011750797 0.003579402 19 1 -0.002233497 0.001510322 -0.000890407 20 1 -0.002119746 0.001427371 -0.001177334 ------------------------------------------------------------------- Cartesian Forces: Max 0.015077810 RMS 0.003321603 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000264( 1) 3 C 2 0.001308( 2) 1 0.006165( 20) 4 C 3 0.001700( 3) 2 0.007381( 21) 1 0.002915( 38) 0 5 C 4 -0.000272( 4) 3 0.005311( 22) 2 0.001753( 39) 0 6 C 1 -0.000250( 5) 2 0.002710( 23) 3 -0.001290( 40) 0 7 H 6 -0.000018( 6) 1 -0.000178( 24) 2 -0.000127( 41) 0 8 C 5 0.004577( 7) 6 0.003002( 25) 1 0.002132( 42) 0 9 C 8 0.011686( 8) 5 -0.000158( 26) 6 0.003573( 43) 0 10 H 9 -0.000066( 9) 8 -0.000725( 27) 5 -0.002354( 44) 0 11 H 9 -0.000045( 10) 8 -0.001050( 28) 5 0.001632( 45) 0 12 H 8 0.000133( 11) 5 -0.000934( 29) 6 -0.002881( 46) 0 13 H 4 -0.000032( 12) 5 -0.000170( 30) 6 -0.000048( 47) 0 14 H 3 0.000003( 13) 4 0.000012( 31) 5 -0.000034( 48) 0 15 H 2 0.000030( 14) 1 0.000060( 32) 6 -0.000004( 49) 0 16 H 1 0.000045( 15) 2 -0.000174( 33) 3 -0.000009( 50) 0 17 H 8 -0.007150( 16) 2 -0.002782( 34) 3 -0.005465( 51) 0 18 B 9 -0.008166( 17) 2 0.013164( 35) 3 0.007847( 52) 0 19 H 18 -0.000543( 18) 1 -0.001369( 36) 2 -0.002234( 53) 0 20 H 18 -0.000650( 19) 19 0.001777( 37) 1 0.004887( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013163953 RMS 0.003785922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.79577 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360328 -0.089547 -0.278985 2 6 0 -2.358491 -0.088963 1.111232 3 6 0 -1.148581 -0.089695 1.799892 4 6 0 0.053986 -0.097139 1.105189 5 6 0 0.059346 -0.097623 -0.291297 6 6 0 -1.157387 -0.087676 -0.973475 7 1 0 -1.161724 -0.079855 -2.058124 8 6 0 1.316762 -0.083257 -1.087264 9 6 0 2.592419 -0.541885 -0.585924 10 1 0 3.232185 -1.058657 -1.288576 11 1 0 2.615344 -0.948362 0.416156 12 1 0 1.156372 -0.191470 -2.154975 13 1 0 0.987840 -0.088797 1.652422 14 1 0 -1.141864 -0.084699 2.883315 15 1 0 -3.294550 -0.086705 1.656619 16 1 0 -3.297183 -0.088282 -0.823068 17 1 0 1.488361 1.341116 -1.173613 18 5 0 2.673427 1.112276 -0.681007 19 1 0 3.367355 1.493391 -1.572896 20 1 0 2.591360 1.641884 0.384018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390218 0.000000 3 C 2.406254 1.392170 0.000000 4 C 2.782967 2.412499 1.388825 0.000000 5 C 2.419719 2.795193 2.415000 1.396496 0.000000 6 C 1.389024 2.405963 2.773382 2.405900 1.394957 7 H 2.145246 3.387795 3.858051 3.388923 2.147791 8 C 3.764884 4.282629 3.796528 2.530147 1.488242 9 C 4.982823 5.253284 4.460008 3.082419 2.588558 10 H 5.764950 6.160767 5.446892 4.093358 3.461944 11 H 5.096871 5.095168 4.101117 2.785659 2.785206 12 H 3.987092 4.799258 4.578661 3.442792 2.164617 13 H 3.865302 3.389811 2.141504 1.082413 2.154118 14 H 3.388926 2.149530 1.083456 2.142883 3.394295 15 H 2.149265 1.083355 2.150749 3.393653 3.878546 16 H 1.083386 2.150037 3.390636 3.866340 3.398405 17 H 4.202328 4.697224 4.224028 3.052695 2.211455 18 B 5.190828 5.474970 4.712466 3.393325 2.906742 19 H 6.081632 6.518719 5.854531 4.547564 3.888025 20 H 5.287404 5.293930 4.357777 3.159518 3.145319 6 7 8 9 10 6 C 0.000000 7 H 1.084686 0.000000 8 C 2.476768 2.661856 0.000000 9 C 3.797044 4.058872 1.445331 0.000000 10 H 4.506710 4.566914 2.158883 1.081700 0.000000 11 H 4.111612 4.598110 2.166793 1.081626 1.816252 12 H 2.600037 2.322802 1.085100 2.155676 2.410738 13 H 3.390772 4.288223 2.759366 2.791086 3.824551 14 H 3.856823 4.941482 4.670155 5.117569 6.122547 15 H 3.388933 4.283493 5.365921 6.316059 7.226143 16 H 2.145076 2.466905 4.621506 5.911802 6.617475 17 H 3.013550 3.134401 1.437269 2.260534 2.968678 18 B 4.024992 4.245705 1.853344 1.658870 2.322563 19 H 4.830358 4.819036 2.631841 2.391022 2.571392 20 H 4.345948 4.797300 2.601035 2.389484 3.240548 11 12 13 14 15 11 H 0.000000 12 H 3.051589 0.000000 13 H 2.217200 3.812508 0.000000 14 H 4.577051 5.538741 2.459828 0.000000 15 H 6.099840 5.860881 4.282392 2.477669 0.000000 16 H 6.101917 4.649600 4.948684 4.287504 2.479689 17 H 3.006520 1.849894 3.206501 5.040803 5.738042 18 B 2.335245 2.484711 3.119082 5.356640 6.520644 19 H 3.237901 2.840073 4.309071 6.533088 7.570168 20 H 2.590556 3.444831 2.678690 4.812955 6.265099 16 17 18 19 20 16 H 0.000000 17 H 5.006745 0.000000 18 B 6.091774 1.303614 0.000000 19 H 6.890573 1.926975 1.192581 0.000000 20 H 6.255035 1.932170 1.192266 2.110387 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0529095 1.0713978 0.9239327 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.1549988534 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000270 -0.000173 -0.000088 Rot= 1.000000 0.000078 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.376572584 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16435950D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-02 4.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.27D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-09 4.96D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 1.94D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.43D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000836104 -0.000079183 0.000327211 2 6 -0.000265405 -0.000016037 0.000314939 3 6 -0.000291646 -0.000180672 0.000032369 4 6 -0.000247036 -0.000218977 -0.000393523 5 6 -0.002396134 -0.001299435 0.000284940 6 6 -0.001252064 -0.000679010 0.000268432 7 1 -0.000091912 -0.000077165 0.000019520 8 6 -0.002516162 0.015843615 -0.003888521 9 6 0.008087710 0.006755866 0.002421281 10 1 -0.000829042 -0.001161200 0.000036528 11 1 -0.000732354 -0.000787956 -0.000277573 12 1 -0.000532320 -0.001660323 -0.000044901 13 1 0.000015378 -0.000029140 -0.000092542 14 1 -0.000007061 -0.000019311 0.000004140 15 1 -0.000011930 0.000002210 0.000042702 16 1 -0.000087161 -0.000004171 0.000054134 17 1 -0.002776736 -0.007166759 -0.000763109 18 5 0.009372245 -0.012292225 0.003835764 19 1 -0.002362811 0.001579600 -0.000927172 20 1 -0.002239457 0.001490273 -0.001254620 ------------------------------------------------------------------- Cartesian Forces: Max 0.015843615 RMS 0.003506585 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000267( 1) 3 C 2 0.001398( 2) 1 0.006596( 20) 4 C 3 0.001837( 3) 2 0.007904( 21) 1 0.003681( 38) 0 5 C 4 -0.000260( 4) 3 0.005720( 22) 2 0.002158( 39) 0 6 C 1 -0.000288( 5) 2 0.002863( 23) 3 -0.001098( 40) 0 7 H 6 -0.000020( 6) 1 -0.000188( 24) 2 -0.000137( 41) 0 8 C 5 0.004910( 7) 6 0.003173( 25) 1 0.002361( 42) 0 9 C 8 0.012518( 8) 5 -0.000078( 26) 6 0.003473( 43) 0 10 H 9 -0.000076( 9) 8 -0.000766( 27) 5 -0.002469( 44) 0 11 H 9 -0.000052( 10) 8 -0.001117( 28) 5 0.001723( 45) 0 12 H 8 0.000134( 11) 5 -0.000990( 29) 6 -0.003116( 46) 0 13 H 4 -0.000034( 12) 5 -0.000179( 30) 6 -0.000052( 47) 0 14 H 3 0.000004( 13) 4 0.000014( 31) 5 -0.000034( 48) 0 15 H 2 0.000032( 14) 1 0.000063( 32) 6 -0.000004( 49) 0 16 H 1 0.000048( 15) 2 -0.000186( 33) 3 -0.000008( 50) 0 17 H 8 -0.007467( 16) 2 -0.002908( 34) 3 -0.005829( 51) 0 18 B 9 -0.008537( 17) 2 0.014355( 35) 3 0.008667( 52) 0 19 H 18 -0.000589( 18) 1 -0.001427( 36) 2 -0.002352( 53) 0 20 H 18 -0.000703( 19) 19 0.001893( 37) 1 0.005142( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014354920 RMS 0.004066169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.83556 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360453 -0.089559 -0.278936 2 6 0 -2.358531 -0.088965 1.111279 3 6 0 -1.148624 -0.089722 1.799897 4 6 0 0.053949 -0.097172 1.105130 5 6 0 0.058988 -0.097821 -0.291254 6 6 0 -1.157575 -0.087777 -0.973435 7 1 0 -1.161888 -0.079993 -2.058089 8 6 0 1.316378 -0.080905 -1.087849 9 6 0 2.593625 -0.540878 -0.585563 10 1 0 3.230717 -1.060708 -1.288512 11 1 0 2.614043 -0.949757 0.415664 12 1 0 1.155426 -0.194445 -2.155054 13 1 0 0.987866 -0.088849 1.652258 14 1 0 -1.141877 -0.084733 2.883323 15 1 0 -3.294571 -0.086701 1.656695 16 1 0 -3.297338 -0.088289 -0.822972 17 1 0 1.483455 1.328485 -1.174985 18 5 0 2.674961 1.110290 -0.680381 19 1 0 3.363168 1.496180 -1.574533 20 1 0 2.587390 1.644515 0.381791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390216 0.000000 3 C 2.406257 1.392146 0.000000 4 C 2.782990 2.412502 1.388862 0.000000 5 C 2.419486 2.794920 2.414810 1.396393 0.000000 6 C 1.388974 2.405895 2.773347 2.405891 1.394810 7 H 2.145236 3.387762 3.858021 3.388880 2.147687 8 C 3.764771 4.282661 3.796761 2.530445 1.488583 9 C 4.984034 5.254270 4.460761 3.083062 2.589846 10 H 5.763988 6.159787 5.446074 4.092650 3.461437 11 H 5.095882 5.094245 4.100418 2.785021 2.784570 12 H 3.986506 4.798745 4.578346 3.442603 2.164547 13 H 3.865327 3.389843 2.141586 1.082414 2.154098 14 H 3.388927 2.149512 1.083458 2.142924 3.394140 15 H 2.149244 1.083353 2.150722 3.393659 3.878271 16 H 1.083389 2.150043 3.390636 3.866365 3.398196 17 H 4.193969 4.690098 4.217709 3.045474 2.201008 18 B 5.191935 5.475793 4.712920 3.393482 2.907623 19 H 6.078896 6.516450 5.853045 4.546461 3.886548 20 H 5.284384 5.291431 4.356191 3.158325 3.143492 6 7 8 9 10 6 C 0.000000 7 H 1.084691 0.000000 8 C 2.476606 2.661422 0.000000 9 C 3.798321 4.060126 1.447490 0.000000 10 H 4.505882 4.566074 2.159855 1.081779 0.000000 11 H 4.110681 4.597128 2.167807 1.081690 1.815713 12 H 2.599533 2.322164 1.085229 2.156788 2.410008 13 H 3.390750 4.288146 2.759741 2.791171 3.824006 14 H 3.856791 4.941455 4.670465 5.118126 6.121790 15 H 3.388855 4.283457 5.365949 6.317029 7.225118 16 H 2.145047 2.466928 4.621320 5.913091 6.616482 17 H 3.003574 3.124343 1.421931 2.252646 2.962103 18 B 4.026112 4.246912 1.852221 1.655887 2.322050 19 H 4.827769 4.816044 2.629336 2.391624 2.576243 20 H 4.343067 4.794165 2.598535 2.389928 3.243765 11 12 13 14 15 11 H 0.000000 12 H 3.050679 0.000000 13 H 2.216930 3.812460 0.000000 14 H 4.576521 5.538491 2.459948 0.000000 15 H 6.098913 5.860334 4.282441 2.477642 0.000000 16 H 6.100883 4.648959 4.948711 4.287498 2.479669 17 H 2.999796 1.840504 3.201210 5.035813 5.731553 18 B 2.334270 2.487163 3.118562 5.356895 6.521505 19 H 3.241093 2.840659 4.308893 6.532014 7.567817 20 H 2.594629 3.444978 2.679013 4.812005 6.262584 16 17 18 19 20 16 H 0.000000 17 H 4.998714 0.000000 18 B 6.093052 1.308407 0.000000 19 H 6.887506 1.929011 1.192497 0.000000 20 H 6.251726 1.934450 1.192172 2.109749 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0547647 1.0713900 0.9237793 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.1908154646 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000272 -0.000173 -0.000089 Rot= 1.000000 0.000079 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.377053361 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16437243D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-02 4.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-09 4.97D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 1.92D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.40D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000888208 -0.000075794 0.000347480 2 6 -0.000283415 -0.000016305 0.000336034 3 6 -0.000312303 -0.000186805 0.000038235 4 6 -0.000267782 -0.000236353 -0.000410188 5 6 -0.002544848 -0.001431098 0.000314687 6 6 -0.001336738 -0.000719062 0.000290138 7 1 -0.000097101 -0.000083105 0.000021290 8 6 -0.002798329 0.016538223 -0.004182985 9 6 0.008531779 0.007105299 0.002558784 10 1 -0.000871536 -0.001207665 0.000040605 11 1 -0.000773947 -0.000824601 -0.000295437 12 1 -0.000560701 -0.001785949 -0.000039540 13 1 0.000015664 -0.000031114 -0.000096944 14 1 -0.000008171 -0.000019459 0.000004767 15 1 -0.000012816 0.000002057 0.000045413 16 1 -0.000092676 -0.000003328 0.000057560 17 1 -0.002900373 -0.007419425 -0.000829016 18 5 0.010041435 -0.012796400 0.004089582 19 1 -0.002486139 0.001643156 -0.000960367 20 1 -0.002353798 0.001547729 -0.001330099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016538223 RMS 0.003681727 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000268( 1) 3 C 2 0.001491( 2) 1 0.007041( 20) 4 C 3 0.001980( 3) 2 0.008446( 21) 1 0.004525( 38) 0 5 C 4 -0.000244( 4) 3 0.006147( 22) 2 0.002603( 39) 0 6 C 1 -0.000328( 5) 2 0.003017( 23) 3 -0.000867( 40) 0 7 H 6 -0.000022( 6) 1 -0.000199( 24) 2 -0.000148( 41) 0 8 C 5 0.005247( 7) 6 0.003342( 25) 1 0.002600( 42) 0 9 C 8 0.013344( 8) 5 0.000019( 26) 6 0.003323( 43) 0 10 H 9 -0.000087( 9) 8 -0.000806( 27) 5 -0.002576( 44) 0 11 H 9 -0.000059( 10) 8 -0.001183( 28) 5 0.001809( 45) 0 12 H 8 0.000134( 11) 5 -0.001043( 29) 6 -0.003351( 46) 0 13 H 4 -0.000036( 12) 5 -0.000187( 30) 6 -0.000055( 47) 0 14 H 3 0.000005( 13) 4 0.000017( 31) 5 -0.000035( 48) 0 15 H 2 0.000034( 14) 1 0.000067( 32) 6 -0.000004( 49) 0 16 H 1 0.000051( 15) 2 -0.000197( 33) 3 -0.000006( 50) 0 17 H 8 -0.007733( 16) 2 -0.003016( 34) 3 -0.006189( 51) 0 18 B 9 -0.008882( 17) 2 0.015585( 35) 3 0.009517( 52) 0 19 H 18 -0.000635( 18) 1 -0.001480( 36) 2 -0.002464( 53) 0 20 H 18 -0.000756( 19) 19 0.002005( 37) 1 0.005384( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015585487 RMS 0.004352534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.87535 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360580 -0.089569 -0.278886 2 6 0 -2.358572 -0.088967 1.111328 3 6 0 -1.148669 -0.089748 1.799903 4 6 0 0.053910 -0.097207 1.105072 5 6 0 0.058623 -0.098030 -0.291208 6 6 0 -1.157767 -0.087880 -0.973393 7 1 0 -1.162053 -0.080136 -2.058052 8 6 0 1.315969 -0.078556 -1.088451 9 6 0 2.594843 -0.539864 -0.585197 10 1 0 3.229240 -1.062748 -1.288443 11 1 0 2.612726 -0.951154 0.415161 12 1 0 1.154473 -0.197509 -2.155119 13 1 0 0.987893 -0.088902 1.652094 14 1 0 -1.141892 -0.084765 2.883331 15 1 0 -3.294593 -0.086698 1.656773 16 1 0 -3.297497 -0.088294 -0.822873 17 1 0 1.478553 1.315986 -1.176413 18 5 0 2.676535 1.108310 -0.679741 19 1 0 3.358952 1.498957 -1.576156 20 1 0 2.583395 1.647130 0.379530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390215 0.000000 3 C 2.406261 1.392121 0.000000 4 C 2.783013 2.412504 1.388900 0.000000 5 C 2.419250 2.794641 2.414616 1.396288 0.000000 6 C 1.388922 2.405825 2.773311 2.405881 1.394662 7 H 2.145225 3.387728 3.857990 3.388836 2.147582 8 C 3.764643 4.282685 3.796993 2.530748 1.488924 9 C 4.985259 5.255266 4.461523 3.083715 2.591150 10 H 5.763018 6.158798 5.445246 4.091932 3.460921 11 H 5.094880 5.093311 4.099710 2.784374 2.783922 12 H 3.985913 4.798223 4.578021 3.442404 2.164474 13 H 3.865353 3.389875 2.141669 1.082416 2.154077 14 H 3.388929 2.149494 1.083461 2.142966 3.393982 15 H 2.149224 1.083352 2.150694 3.393665 3.877992 16 H 1.083391 2.150050 3.390636 3.866391 3.397985 17 H 4.185700 4.683074 4.211513 3.038403 2.190714 18 B 5.193085 5.476651 4.713403 3.393669 2.908553 19 H 6.076132 6.514150 5.851531 4.545330 3.885052 20 H 5.281337 5.288913 4.354596 3.157121 3.141647 6 7 8 9 10 6 C 0.000000 7 H 1.084695 0.000000 8 C 2.476428 2.660963 0.000000 9 C 3.799613 4.061393 1.449685 0.000000 10 H 4.505048 4.565225 2.160842 1.081861 0.000000 11 H 4.109737 4.596130 2.168837 1.081756 1.815162 12 H 2.599028 2.321527 1.085363 2.157899 2.409238 13 H 3.390728 4.288068 2.760132 2.791259 3.823451 14 H 3.856758 4.941427 4.670779 5.118690 6.121025 15 H 3.388776 4.283421 5.365967 6.318010 7.224083 16 H 2.145018 2.466952 4.621114 5.914395 6.615483 17 H 2.993700 3.114361 1.406741 2.244954 2.955644 18 B 4.027279 4.248165 1.851171 1.652904 2.321529 19 H 4.825156 4.813029 2.626820 2.392207 2.581073 20 H 4.340155 4.790995 2.596022 2.390350 3.246951 11 12 13 14 15 11 H 0.000000 12 H 3.049726 0.000000 13 H 2.216656 3.812403 0.000000 14 H 4.575986 5.538230 2.460070 0.000000 15 H 6.097975 5.859777 4.282489 2.477614 0.000000 16 H 6.099835 4.648316 4.948740 4.287493 2.479648 17 H 2.993222 1.831274 3.196077 5.030940 5.725154 18 B 2.333297 2.489694 3.118058 5.357173 6.522401 19 H 3.244263 2.841289 4.308691 6.530911 7.565435 20 H 2.598693 3.445135 2.679338 4.811054 6.260052 16 17 18 19 20 16 H 0.000000 17 H 4.990756 0.000000 18 B 6.094375 1.313382 0.000000 19 H 6.884411 1.931107 1.192417 0.000000 20 H 6.248388 1.936824 1.192081 2.109064 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0565752 1.0713751 0.9236212 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.2257447941 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000274 -0.000173 -0.000090 Rot= 1.000000 0.000079 -0.000021 -0.000025 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.377554267 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16439587D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-02 4.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-09 4.97D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 1.89D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000941249 -0.000072193 0.000368018 2 6 -0.000302113 -0.000016552 0.000357813 3 6 -0.000333172 -0.000192765 0.000044771 4 6 -0.000289960 -0.000254407 -0.000425602 5 6 -0.002688454 -0.001565262 0.000343826 6 6 -0.001423334 -0.000759274 0.000312020 7 1 -0.000102379 -0.000089034 0.000023110 8 6 -0.003092784 0.017147857 -0.004474618 9 6 0.008953924 0.007444080 0.002690256 10 1 -0.000911616 -0.001248751 0.000044766 11 1 -0.000813951 -0.000857497 -0.000312801 12 1 -0.000587086 -0.001910604 -0.000032680 13 1 0.000015779 -0.000032990 -0.000101137 14 1 -0.000009362 -0.000019513 0.000005449 15 1 -0.000013744 0.000001926 0.000048210 16 1 -0.000098292 -0.000002384 0.000061054 17 1 -0.003008759 -0.007614473 -0.000898201 18 5 0.010709875 -0.013257339 0.004338307 19 1 -0.002601882 0.001700160 -0.000989551 20 1 -0.002461439 0.001599016 -0.001403009 ------------------------------------------------------------------- Cartesian Forces: Max 0.017147857 RMS 0.003844816 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000267( 1) 3 C 2 0.001587( 2) 1 0.007497( 20) 4 C 3 0.002130( 3) 2 0.009008( 21) 1 0.005447( 38) 0 5 C 4 -0.000223( 4) 3 0.006594( 22) 2 0.003087( 39) 0 6 C 1 -0.000372( 5) 2 0.003171( 23) 3 -0.000594( 40) 0 7 H 6 -0.000023( 6) 1 -0.000210( 24) 2 -0.000158( 41) 0 8 C 5 0.005586( 7) 6 0.003507( 25) 1 0.002850( 42) 0 9 C 8 0.014157( 8) 5 0.000135( 26) 6 0.003118( 43) 0 10 H 9 -0.000098( 9) 8 -0.000843( 27) 5 -0.002671( 44) 0 11 H 9 -0.000068( 10) 8 -0.001247( 28) 5 0.001887( 45) 0 12 H 8 0.000132( 11) 5 -0.001093( 29) 6 -0.003585( 46) 0 13 H 4 -0.000038( 12) 5 -0.000194( 30) 6 -0.000059( 47) 0 14 H 3 0.000005( 13) 4 0.000019( 31) 5 -0.000035( 48) 0 15 H 2 0.000036( 14) 1 0.000071( 32) 6 -0.000003( 49) 0 16 H 1 0.000054( 15) 2 -0.000209( 33) 3 -0.000004( 50) 0 17 H 8 -0.007939( 16) 2 -0.003106( 34) 3 -0.006539( 51) 0 18 B 9 -0.009199( 17) 2 0.016851( 35) 3 0.010392( 52) 0 19 H 18 -0.000679( 18) 1 -0.001525( 36) 2 -0.002569( 53) 0 20 H 18 -0.000809( 19) 19 0.002114( 37) 1 0.005608( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016851409 RMS 0.004644247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.91515 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360711 -0.089578 -0.278835 2 6 0 -2.358614 -0.088970 1.111377 3 6 0 -1.148716 -0.089774 1.799909 4 6 0 0.053869 -0.097242 1.105014 5 6 0 0.058252 -0.098249 -0.291160 6 6 0 -1.157964 -0.087985 -0.973349 7 1 0 -1.162221 -0.080283 -2.058014 8 6 0 1.315534 -0.076212 -1.089072 9 6 0 2.596074 -0.538840 -0.584827 10 1 0 3.227751 -1.064780 -1.288370 11 1 0 2.611392 -0.952552 0.414649 12 1 0 1.153511 -0.200666 -2.155171 13 1 0 0.987918 -0.088957 1.651929 14 1 0 -1.141908 -0.084796 2.883341 15 1 0 -3.294616 -0.086695 1.656852 16 1 0 -3.297659 -0.088297 -0.822773 17 1 0 1.473659 1.303650 -1.177905 18 5 0 2.678153 1.106334 -0.679088 19 1 0 3.354702 1.501725 -1.577767 20 1 0 2.579370 1.649733 0.377232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390214 0.000000 3 C 2.406265 1.392096 0.000000 4 C 2.783037 2.412506 1.388937 0.000000 5 C 2.419010 2.794358 2.414418 1.396181 0.000000 6 C 1.388867 2.405753 2.773275 2.405872 1.394514 7 H 2.145213 3.387694 3.857958 3.388791 2.147475 8 C 3.764497 4.282698 3.797225 2.531057 1.489263 9 C 4.986500 5.256274 4.462295 3.084376 2.592470 10 H 5.762038 6.157798 5.444407 4.091203 3.460395 11 H 5.093863 5.092363 4.098992 2.783717 2.783257 12 H 3.985315 4.797691 4.577686 3.442196 2.164398 13 H 3.865380 3.389907 2.141752 1.082419 2.154056 14 H 3.388932 2.149475 1.083464 2.143008 3.393821 15 H 2.149203 1.083351 2.150666 3.393669 3.877707 16 H 1.083393 2.150056 3.390637 3.866417 3.397771 17 H 4.177536 4.676165 4.205456 3.031505 2.180600 18 B 5.194281 5.477548 4.713918 3.393888 2.909534 19 H 6.073336 6.511818 5.849986 4.544172 3.883536 20 H 5.278260 5.286373 4.352990 3.155906 3.139781 6 7 8 9 10 6 C 0.000000 7 H 1.084700 0.000000 8 C 2.476231 2.660476 0.000000 9 C 3.800923 4.062676 1.451919 0.000000 10 H 4.504206 4.564367 2.161843 1.081944 0.000000 11 H 4.108778 4.595114 2.169884 1.081825 1.814599 12 H 2.598522 2.320894 1.085499 2.159011 2.408425 13 H 3.390707 4.287988 2.760539 2.791350 3.822884 14 H 3.856725 4.941398 4.671097 5.119263 6.120250 15 H 3.388694 4.283384 5.365975 6.319002 7.223037 16 H 2.144986 2.466977 4.620888 5.915715 6.614475 17 H 2.983946 3.104469 1.391731 2.237482 2.949323 18 B 4.028496 4.249467 1.850198 1.649915 2.320996 19 H 4.822515 4.809987 2.624293 2.392771 2.585888 20 H 4.337211 4.787785 2.593495 2.390750 3.250109 11 12 13 14 15 11 H 0.000000 12 H 3.048725 0.000000 13 H 2.216377 3.812336 0.000000 14 H 4.575445 5.537958 2.460193 0.000000 15 H 6.097024 5.859211 4.282537 2.477586 0.000000 16 H 6.098772 4.647669 4.948769 4.287487 2.479627 17 H 2.986823 1.822227 3.191121 5.026200 5.718860 18 B 2.332323 2.492309 3.117572 5.357476 6.523336 19 H 3.247416 2.841966 4.308465 6.529780 7.563020 20 H 2.602751 3.445303 2.679666 4.810102 6.257502 16 17 18 19 20 16 H 0.000000 17 H 4.982882 0.000000 18 B 6.095746 1.318544 0.000000 19 H 6.881285 1.933247 1.192341 0.000000 20 H 6.245016 1.939283 1.191995 2.108332 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0583404 1.0713525 0.9234580 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.2596578970 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000276 -0.000172 -0.000091 Rot= 1.000000 0.000080 -0.000022 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.378072837 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16442352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 4.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-09 4.95D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.86D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.31D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000995237 -0.000068494 0.000388808 2 6 -0.000321534 -0.000016774 0.000380293 3 6 -0.000354167 -0.000198576 0.000052024 4 6 -0.000313643 -0.000273170 -0.000439589 5 6 -0.002825303 -0.001700764 0.000371810 6 6 -0.001511744 -0.000799631 0.000333938 7 1 -0.000107755 -0.000094895 0.000024970 8 6 -0.003397782 0.017658830 -0.004760251 9 6 0.009348849 0.007769849 0.002814117 10 1 -0.000948826 -0.001283743 0.000048958 11 1 -0.000851968 -0.000885988 -0.000329463 12 1 -0.000611089 -0.002032986 -0.000024265 13 1 0.000015708 -0.000034722 -0.000105110 14 1 -0.000010633 -0.000019465 0.000006188 15 1 -0.000014716 0.000001832 0.000051098 16 1 -0.000104007 -0.000001334 0.000064614 17 1 -0.003099268 -0.007744108 -0.000970609 18 5 0.011372426 -0.013669026 0.004579272 19 1 -0.002708340 0.001749764 -0.001014270 20 1 -0.002560971 0.001643401 -0.001472535 ------------------------------------------------------------------- Cartesian Forces: Max 0.017658830 RMS 0.003993647 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000265( 1) 3 C 2 0.001688( 2) 1 0.007964( 20) 4 C 3 0.002285( 3) 2 0.009591( 21) 1 0.006447( 38) 0 5 C 4 -0.000197( 4) 3 0.007059( 22) 2 0.003611( 39) 0 6 C 1 -0.000420( 5) 2 0.003325( 23) 3 -0.000279( 40) 0 7 H 6 -0.000025( 6) 1 -0.000221( 24) 2 -0.000169( 41) 0 8 C 5 0.005926( 7) 6 0.003669( 25) 1 0.003109( 42) 0 9 C 8 0.014950( 8) 5 0.000273( 26) 6 0.002856( 43) 0 10 H 9 -0.000110( 9) 8 -0.000878( 27) 5 -0.002755( 44) 0 11 H 9 -0.000077( 10) 8 -0.001309( 28) 5 0.001958( 45) 0 12 H 8 0.000129( 11) 5 -0.001138( 29) 6 -0.003814( 46) 0 13 H 4 -0.000040( 12) 5 -0.000201( 30) 6 -0.000062( 47) 0 14 H 3 0.000006( 13) 4 0.000022( 31) 5 -0.000035( 48) 0 15 H 2 0.000038( 14) 1 0.000075( 32) 6 -0.000003( 49) 0 16 H 1 0.000057( 15) 2 -0.000221( 33) 3 -0.000003( 50) 0 17 H 8 -0.008078( 16) 2 -0.003172( 34) 3 -0.006878( 51) 0 18 B 9 -0.009483( 17) 2 0.018147( 35) 3 0.011286( 52) 0 19 H 18 -0.000723( 18) 1 -0.001561( 36) 2 -0.002666( 53) 0 20 H 18 -0.000861( 19) 19 0.002217( 37) 1 0.005811( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018147296 RMS 0.004940453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.95494 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360844 -0.089587 -0.278783 2 6 0 -2.358657 -0.088972 1.111429 3 6 0 -1.148763 -0.089801 1.799917 4 6 0 0.053827 -0.097279 1.104956 5 6 0 0.057874 -0.098480 -0.291110 6 6 0 -1.158168 -0.088092 -0.973304 7 1 0 -1.162393 -0.080435 -2.057973 8 6 0 1.315070 -0.073873 -1.089712 9 6 0 2.597320 -0.537803 -0.584452 10 1 0 3.226249 -1.066805 -1.288293 11 1 0 2.610037 -0.953952 0.414126 12 1 0 1.152541 -0.203922 -2.155207 13 1 0 0.987942 -0.089012 1.651762 14 1 0 -1.141925 -0.084826 2.883351 15 1 0 -3.294640 -0.086692 1.656934 16 1 0 -3.297825 -0.088298 -0.822669 17 1 0 1.468777 1.291509 -1.179470 18 5 0 2.679819 1.104358 -0.678419 19 1 0 3.350412 1.504487 -1.579367 20 1 0 2.575310 1.652326 0.374893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390213 0.000000 3 C 2.406269 1.392070 0.000000 4 C 2.783061 2.412507 1.388974 0.000000 5 C 2.418766 2.794070 2.414217 1.396072 0.000000 6 C 1.388810 2.405678 2.773237 2.405863 1.394365 7 H 2.145201 3.387658 3.857925 3.388745 2.147367 8 C 3.764332 4.282700 3.797457 2.531372 1.489601 9 C 4.987757 5.257297 4.463077 3.085047 2.593808 10 H 5.761048 6.156784 5.443556 4.090462 3.459859 11 H 5.092829 5.091399 4.098262 2.783046 2.782576 12 H 3.984711 4.797149 4.577339 3.441977 2.164318 13 H 3.865407 3.389939 2.141836 1.082422 2.154035 14 H 3.388934 2.149456 1.083467 2.143051 3.393657 15 H 2.149182 1.083349 2.150637 3.393674 3.877417 16 H 1.083396 2.150063 3.390638 3.866444 3.397554 17 H 4.169492 4.669389 4.199557 3.024800 2.170691 18 B 5.195528 5.478489 4.714468 3.394141 2.910571 19 H 6.070506 6.509452 5.848410 4.542986 3.881999 20 H 5.275147 5.283809 4.351370 3.154677 3.137892 6 7 8 9 10 6 C 0.000000 7 H 1.084704 0.000000 8 C 2.476016 2.659962 0.000000 9 C 3.802254 4.063975 1.454195 0.000000 10 H 4.503355 4.563498 2.162858 1.082029 0.000000 11 H 4.107803 4.594076 2.170946 1.081896 1.814024 12 H 2.598016 2.320264 1.085637 2.160124 2.407565 13 H 3.390687 4.287908 2.760964 2.791444 3.822305 14 H 3.856691 4.941368 4.671421 5.119843 6.119464 15 H 3.388609 4.283346 5.365972 6.320008 7.221978 16 H 2.144953 2.467004 4.620641 5.917055 6.613457 17 H 2.974331 3.094682 1.376935 2.230255 2.943161 18 B 4.029769 4.250824 1.849306 1.646915 2.320449 19 H 4.819846 4.806918 2.621755 2.393314 2.590692 20 H 4.334230 4.784530 2.590953 2.391128 3.253242 11 12 13 14 15 11 H 0.000000 12 H 3.047673 0.000000 13 H 2.216091 3.812258 0.000000 14 H 4.574896 5.537673 2.460318 0.000000 15 H 6.096058 5.858633 4.282586 2.477555 0.000000 16 H 6.097693 4.647019 4.948799 4.287482 2.479606 17 H 2.980624 1.813390 3.186364 5.021611 5.712685 18 B 2.331345 2.495011 3.117102 5.357807 6.524311 19 H 3.250553 2.842691 4.308213 6.528619 7.560570 20 H 2.606805 3.445481 2.679998 4.809147 6.254928 16 17 18 19 20 16 H 0.000000 17 H 4.975105 0.000000 18 B 6.097169 1.323896 0.000000 19 H 6.878126 1.935414 1.192269 0.000000 20 H 6.241606 1.941816 1.191913 2.107552 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0600594 1.0713215 0.9232891 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.2924026324 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000278 -0.000171 -0.000093 Rot= 1.000000 0.000080 -0.000022 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.378606270 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16444679D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 4.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-09 4.92D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.83D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.25D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001050189 -0.000064821 0.000409835 2 6 -0.000341713 -0.000016965 0.000403492 3 6 -0.000375200 -0.000204263 0.000060040 4 6 -0.000338892 -0.000292678 -0.000451978 5 6 -0.002953682 -0.001836269 0.000398032 6 6 -0.001601829 -0.000840137 0.000355746 7 1 -0.000113242 -0.000100628 0.000026860 8 6 -0.003711200 0.018057847 -0.005036630 9 6 0.009711033 0.008080070 0.002928721 10 1 -0.000982689 -0.001311932 0.000053132 11 1 -0.000887577 -0.000909407 -0.000345207 12 1 -0.000632323 -0.002151660 -0.000014276 13 1 0.000015440 -0.000036259 -0.000108851 14 1 -0.000011980 -0.000019311 0.000006983 15 1 -0.000015732 0.000001791 0.000054082 16 1 -0.000109818 -0.000000174 0.000068241 17 1 -0.003169132 -0.007801006 -0.001046098 18 5 0.012023328 -0.014025452 0.004809727 19 1 -0.002803703 0.001791104 -0.001034043 20 1 -0.002650899 0.001680149 -0.001537807 ------------------------------------------------------------------- Cartesian Forces: Max 0.018057847 RMS 0.004126053 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000262( 1) 3 C 2 0.001791( 2) 1 0.008443( 20) 4 C 3 0.002448( 3) 2 0.010194( 21) 1 0.007524( 38) 0 5 C 4 -0.000167( 4) 3 0.007545( 22) 2 0.004173( 39) 0 6 C 1 -0.000472( 5) 2 0.003478( 23) 3 0.000080( 40) 0 7 H 6 -0.000027( 6) 1 -0.000232( 24) 2 -0.000179( 41) 0 8 C 5 0.006264( 7) 6 0.003826( 25) 1 0.003376( 42) 0 9 C 8 0.015715( 8) 5 0.000432( 26) 6 0.002534( 43) 0 10 H 9 -0.000123( 9) 8 -0.000910( 27) 5 -0.002826( 44) 0 11 H 9 -0.000086( 10) 8 -0.001368( 28) 5 0.002018( 45) 0 12 H 8 0.000123( 11) 5 -0.001179( 29) 6 -0.004037( 46) 0 13 H 4 -0.000042( 12) 5 -0.000207( 30) 6 -0.000065( 47) 0 14 H 3 0.000007( 13) 4 0.000024( 31) 5 -0.000034( 48) 0 15 H 2 0.000041( 14) 1 0.000080( 32) 6 -0.000003( 49) 0 16 H 1 0.000061( 15) 2 -0.000234( 33) 3 -0.000001( 50) 0 17 H 8 -0.008141( 16) 2 -0.003212( 34) 3 -0.007201( 51) 0 18 B 9 -0.009730( 17) 2 0.019466( 35) 3 0.012194( 52) 0 19 H 18 -0.000764( 18) 1 -0.001589( 36) 2 -0.002753( 53) 0 20 H 18 -0.000911( 19) 19 0.002312( 37) 1 0.005992( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019466458 RMS 0.005240205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.99473 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360982 -0.089595 -0.278729 2 6 0 -2.358702 -0.088974 1.111482 3 6 0 -1.148813 -0.089827 1.799925 4 6 0 0.053782 -0.097318 1.104897 5 6 0 0.057489 -0.098724 -0.291058 6 6 0 -1.158378 -0.088202 -0.973257 7 1 0 -1.162570 -0.080593 -2.057931 8 6 0 1.314576 -0.071541 -1.090373 9 6 0 2.598583 -0.536750 -0.584070 10 1 0 3.224730 -1.068823 -1.288211 11 1 0 2.608660 -0.955354 0.413591 12 1 0 1.151562 -0.207286 -2.155226 13 1 0 0.987965 -0.089068 1.651593 14 1 0 -1.141945 -0.084856 2.883362 15 1 0 -3.294665 -0.086689 1.657019 16 1 0 -3.297997 -0.088297 -0.822562 17 1 0 1.463911 1.279600 -1.181118 18 5 0 2.681539 1.102380 -0.677733 19 1 0 3.346080 1.507245 -1.580959 20 1 0 2.571210 1.654913 0.372510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390213 0.000000 3 C 2.406275 1.392044 0.000000 4 C 2.783086 2.412507 1.389012 0.000000 5 C 2.418519 2.793777 2.414011 1.395960 0.000000 6 C 1.388750 2.405601 2.773199 2.405856 1.394216 7 H 2.145188 3.387621 3.857891 3.388698 2.147257 8 C 3.764149 4.282690 3.797688 2.531694 1.489937 9 C 4.989035 5.258334 4.463872 3.085729 2.595166 10 H 5.760045 6.155757 5.442691 4.089706 3.459310 11 H 5.091776 5.090418 4.097519 2.782361 2.781874 12 H 3.984101 4.796596 4.576979 3.441746 2.164234 13 H 3.865436 3.389971 2.141920 1.082425 2.154013 14 H 3.388937 2.149436 1.083470 2.143095 3.393490 15 H 2.149160 1.083347 2.150608 3.393677 3.877122 16 H 1.083399 2.150070 3.390639 3.866471 3.397335 17 H 4.161588 4.662765 4.193838 3.018316 2.161020 18 B 5.196829 5.479475 4.715055 3.394430 2.911668 19 H 6.067641 6.507050 5.846801 4.541770 3.880440 20 H 5.271996 5.281217 4.349735 3.153434 3.135978 6 7 8 9 10 6 C 0.000000 7 H 1.084708 0.000000 8 C 2.475782 2.659418 0.000000 9 C 3.803606 4.065294 1.456515 0.000000 10 H 4.502494 4.562617 2.163886 1.082116 0.000000 11 H 4.106809 4.593017 2.172023 1.081970 1.813435 12 H 2.597510 2.319639 1.085778 2.161237 2.406655 13 H 3.390668 4.287825 2.761405 2.791541 3.821712 14 H 3.856656 4.941338 4.671749 5.120434 6.118665 15 H 3.388521 4.283307 5.365956 6.321029 7.220905 16 H 2.144919 2.467031 4.620371 5.918416 6.612429 17 H 2.964876 3.085017 1.362394 2.223302 2.937183 18 B 4.031103 4.252240 1.848500 1.643898 2.319884 19 H 4.817146 4.803817 2.619208 2.393837 2.595488 20 H 4.331208 4.781227 2.588396 2.391480 3.256351 11 12 13 14 15 11 H 0.000000 12 H 3.046565 0.000000 13 H 2.215796 3.812167 0.000000 14 H 4.574338 5.537376 2.460445 0.000000 15 H 6.095074 5.858045 4.282634 2.477524 0.000000 16 H 6.096594 4.646367 4.948830 4.287476 2.479584 17 H 2.974654 1.804793 3.181828 5.017193 5.706646 18 B 2.330358 2.497807 3.116649 5.358167 6.525333 19 H 3.253677 2.843468 4.307937 6.527428 7.558083 20 H 2.610858 3.445668 2.680334 4.808190 6.252329 16 17 18 19 20 16 H 0.000000 17 H 4.967441 0.000000 18 B 6.098651 1.329444 0.000000 19 H 6.874931 1.937590 1.192203 0.000000 20 H 6.238154 1.944410 1.191837 2.106720 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0617310 1.0712813 0.9231137 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.3237996728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000281 -0.000169 -0.000094 Rot= 1.000000 0.000081 -0.000022 -0.000027 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.379151453 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16445443D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 4.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-04 4.38D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-09 4.87D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.21D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001106132 -0.000061311 0.000431090 2 6 -0.000362688 -0.000017118 0.000427427 3 6 -0.000396178 -0.000209858 0.000068862 4 6 -0.000365747 -0.000312972 -0.000462599 5 6 -0.003071823 -0.001970247 0.000421814 6 6 -0.001693421 -0.000880810 0.000377290 7 1 -0.000118854 -0.000106165 0.000028770 8 6 -0.004030429 0.018332474 -0.005300440 9 6 0.010034758 0.008371994 0.003032352 10 1 -0.001012714 -0.001332623 0.000057236 11 1 -0.000920335 -0.000927086 -0.000359799 12 1 -0.000650409 -0.002265057 -0.000002748 13 1 0.000014962 -0.000037547 -0.000112350 14 1 -0.000013398 -0.000019043 0.000007836 15 1 -0.000016795 0.000001820 0.000057169 16 1 -0.000115723 0.000001104 0.000071932 17 1 -0.003215576 -0.007778758 -0.001124426 18 5 0.012656187 -0.014320625 0.005026844 19 1 -0.002886044 0.001823305 -0.001048368 20 1 -0.002729641 0.001708525 -0.001597890 ------------------------------------------------------------------- Cartesian Forces: Max 0.018332474 RMS 0.004239962 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000257( 1) 3 C 2 0.001899( 2) 1 0.008933( 20) 4 C 3 0.002616( 3) 2 0.010819( 21) 1 0.008673( 38) 0 5 C 4 -0.000131( 4) 3 0.008051( 22) 2 0.004773( 39) 0 6 C 1 -0.000527( 5) 2 0.003632( 23) 3 0.000483( 40) 0 7 H 6 -0.000029( 6) 1 -0.000244( 24) 2 -0.000189( 41) 0 8 C 5 0.006599( 7) 6 0.003979( 25) 1 0.003649( 42) 0 9 C 8 0.016443( 8) 5 0.000613( 26) 6 0.002150( 43) 0 10 H 9 -0.000136( 9) 8 -0.000939( 27) 5 -0.002882( 44) 0 11 H 9 -0.000096( 10) 8 -0.001423( 28) 5 0.002067( 45) 0 12 H 8 0.000115( 11) 5 -0.001213( 29) 6 -0.004249( 46) 0 13 H 4 -0.000044( 12) 5 -0.000213( 30) 6 -0.000067( 47) 0 14 H 3 0.000008( 13) 4 0.000027( 31) 5 -0.000034( 48) 0 15 H 2 0.000043( 14) 1 0.000084( 32) 6 -0.000003( 49) 0 16 H 1 0.000064( 15) 2 -0.000246( 33) 3 0.000002( 50) 0 17 H 8 -0.008123( 16) 2 -0.003221( 34) 3 -0.007504( 51) 0 18 B 9 -0.009935( 17) 2 0.020801( 35) 3 0.013109( 52) 0 19 H 18 -0.000802( 18) 1 -0.001606( 36) 2 -0.002829( 53) 0 20 H 18 -0.000959( 19) 19 0.002399( 37) 1 0.006146( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020800880 RMS 0.005542475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.03452 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361125 -0.089603 -0.278673 2 6 0 -2.358749 -0.088976 1.111537 3 6 0 -1.148864 -0.089854 1.799934 4 6 0 0.053734 -0.097358 1.104838 5 6 0 0.057095 -0.098980 -0.291003 6 6 0 -1.158598 -0.088316 -0.973209 7 1 0 -1.162753 -0.080756 -2.057886 8 6 0 1.314049 -0.069218 -1.091056 9 6 0 2.599866 -0.535677 -0.583682 10 1 0 3.223192 -1.070836 -1.288124 11 1 0 2.607257 -0.956756 0.413043 12 1 0 1.150573 -0.210763 -2.155227 13 1 0 0.987987 -0.089125 1.651422 14 1 0 -1.141966 -0.084884 2.883374 15 1 0 -3.294691 -0.086686 1.657107 16 1 0 -3.298175 -0.088295 -0.822452 17 1 0 1.459069 1.267964 -1.182861 18 5 0 2.683319 1.100396 -0.677029 19 1 0 3.341701 1.510003 -1.582544 20 1 0 2.567062 1.657497 0.370076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390213 0.000000 3 C 2.406281 1.392018 0.000000 4 C 2.783111 2.412507 1.389049 0.000000 5 C 2.418269 2.793478 2.413802 1.395846 0.000000 6 C 1.388688 2.405520 2.773160 2.405849 1.394068 7 H 2.145175 3.387583 3.857856 3.388649 2.147146 8 C 3.763945 4.282668 3.797919 2.532022 1.490269 9 C 4.990335 5.259389 4.464679 3.086424 2.596546 10 H 5.759028 6.154713 5.441810 4.088935 3.458746 11 H 5.090702 5.089416 4.096758 2.781658 2.781149 12 H 3.983486 4.796032 4.576607 3.441503 2.164144 13 H 3.865465 3.390003 2.142006 1.082428 2.153990 14 H 3.388940 2.149415 1.083474 2.143139 3.393320 15 H 2.149139 1.083346 2.150577 3.393680 3.876822 16 H 1.083401 2.150078 3.390641 3.866500 3.397114 17 H 4.153844 4.656316 4.188323 3.012082 2.151622 18 B 5.198192 5.480513 4.715683 3.394758 2.912828 19 H 6.064738 6.504609 5.845158 4.540524 3.878858 20 H 5.268801 5.278594 4.348084 3.152175 3.134035 6 7 8 9 10 6 C 0.000000 7 H 1.084712 0.000000 8 C 2.475527 2.658842 0.000000 9 C 3.804984 4.066636 1.458882 0.000000 10 H 4.501622 4.561722 2.164926 1.082206 0.000000 11 H 4.105794 4.591932 2.173114 1.082046 1.812832 12 H 2.597004 2.319020 1.085919 2.162352 2.405689 13 H 3.390651 4.287741 2.761865 2.791640 3.821103 14 H 3.856620 4.941306 4.672082 5.121035 6.117851 15 H 3.388430 4.283266 5.365928 6.322066 7.219815 16 H 2.144882 2.467060 4.620078 5.919801 6.611389 17 H 2.955609 3.075494 1.348153 2.216654 2.931416 18 B 4.032502 4.253722 1.847786 1.640857 2.319299 19 H 4.814416 4.800684 2.616653 2.394337 2.600280 20 H 4.328142 4.777870 2.585826 2.391807 3.259438 11 12 13 14 15 11 H 0.000000 12 H 3.045397 0.000000 13 H 2.215491 3.812061 0.000000 14 H 4.573769 5.537065 2.460574 0.000000 15 H 6.094071 5.857445 4.282682 2.477491 0.000000 16 H 6.095473 4.645713 4.948862 4.287470 2.479562 17 H 2.968943 1.796469 3.177541 5.012968 5.700765 18 B 2.329359 2.500703 3.116215 5.358560 6.526404 19 H 3.256789 2.844300 4.307635 6.526206 7.555558 20 H 2.614914 3.445866 2.680674 4.807229 6.249702 16 17 18 19 20 16 H 0.000000 17 H 4.959909 0.000000 18 B 6.100196 1.335190 0.000000 19 H 6.871699 1.939751 1.192142 0.000000 20 H 6.234654 1.947049 1.191766 2.105836 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0633536 1.0712310 0.9229310 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.3536386519 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000284 -0.000167 -0.000096 Rot= 1.000000 0.000082 -0.000022 -0.000027 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.379705006 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16443212D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 4.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-09 4.78D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.89D-12 1.76D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.13D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001163097 -0.000058117 0.000452568 2 6 -0.000384495 -0.000017226 0.000452110 3 6 -0.000417004 -0.000215395 0.000078530 4 6 -0.000394226 -0.000334099 -0.000471295 5 6 -0.003177917 -0.002100959 0.000442406 6 6 -0.001786306 -0.000921682 0.000398409 7 1 -0.000124608 -0.000111434 0.000030685 8 6 -0.004352243 0.018471874 -0.005548320 9 6 0.010314162 0.008642611 0.003123250 10 1 -0.001038393 -0.001345147 0.000061224 11 1 -0.000949777 -0.000938369 -0.000372996 12 1 -0.000664978 -0.002371473 0.000010232 13 1 0.000014261 -0.000038528 -0.000115592 14 1 -0.000014879 -0.000018654 0.000008744 15 1 -0.000017908 0.000001937 0.000060364 16 1 -0.000121720 0.000002506 0.000075689 17 1 -0.003236039 -0.007672572 -0.001205226 18 5 0.013264025 -0.014548566 0.005227721 19 1 -0.002953324 0.001845490 -0.001056717 20 1 -0.002795535 0.001727805 -0.001651787 ------------------------------------------------------------------- Cartesian Forces: Max 0.018471874 RMS 0.004333481 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000251( 1) 3 C 2 0.002011( 2) 1 0.009435( 20) 4 C 3 0.002790( 3) 2 0.011467( 21) 1 0.009892( 38) 0 5 C 4 -0.000092( 4) 3 0.008576( 22) 2 0.005407( 39) 0 6 C 1 -0.000585( 5) 2 0.003787( 23) 3 0.000931( 40) 0 7 H 6 -0.000031( 6) 1 -0.000255( 24) 2 -0.000198( 41) 0 8 C 5 0.006929( 7) 6 0.004127( 25) 1 0.003928( 42) 0 9 C 8 0.017125( 8) 5 0.000817( 26) 6 0.001704( 43) 0 10 H 9 -0.000150( 9) 8 -0.000965( 27) 5 -0.002921( 44) 0 11 H 9 -0.000107( 10) 8 -0.001474( 28) 5 0.002104( 45) 0 12 H 8 0.000105( 11) 5 -0.001241( 29) 6 -0.004449( 46) 0 13 H 4 -0.000047( 12) 5 -0.000218( 30) 6 -0.000069( 47) 0 14 H 3 0.000009( 13) 4 0.000030( 31) 5 -0.000033( 48) 0 15 H 2 0.000046( 14) 1 0.000088( 32) 6 -0.000003( 49) 0 16 H 1 0.000067( 15) 2 -0.000259( 33) 3 0.000004( 50) 0 17 H 8 -0.008018( 16) 2 -0.003195( 34) 3 -0.007781( 51) 0 18 B 9 -0.010096( 17) 2 0.022141( 35) 3 0.014024( 52) 0 19 H 18 -0.000837( 18) 1 -0.001612( 36) 2 -0.002894( 53) 0 20 H 18 -0.001005( 19) 19 0.002475( 37) 1 0.006270( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022141338 RMS 0.005846166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.07431 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361274 -0.089610 -0.278615 2 6 0 -2.358799 -0.088978 1.111595 3 6 0 -1.148917 -0.089881 1.799945 4 6 0 0.053683 -0.097402 1.104779 5 6 0 0.056692 -0.099250 -0.290947 6 6 0 -1.158826 -0.088433 -0.973157 7 1 0 -1.162942 -0.080925 -2.057839 8 6 0 1.313486 -0.066907 -1.091763 9 6 0 2.601168 -0.534581 -0.583288 10 1 0 3.221633 -1.072844 -1.288032 11 1 0 2.605825 -0.958157 0.412482 12 1 0 1.149574 -0.214363 -2.155207 13 1 0 0.988008 -0.089183 1.651248 14 1 0 -1.141989 -0.084911 2.883388 15 1 0 -3.294718 -0.086683 1.657199 16 1 0 -3.298360 -0.088290 -0.822336 17 1 0 1.454258 1.256648 -1.184709 18 5 0 2.685163 1.098402 -0.676305 19 1 0 3.337272 1.512761 -1.584123 20 1 0 2.562863 1.660080 0.367589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390213 0.000000 3 C 2.406288 1.391991 0.000000 4 C 2.783138 2.412506 1.389086 0.000000 5 C 2.418016 2.793174 2.413588 1.395730 0.000000 6 C 1.388622 2.405437 2.773120 2.405843 1.393920 7 H 2.145160 3.387544 3.857820 3.388599 2.147033 8 C 3.763719 4.282633 3.798148 2.532356 1.490598 9 C 4.991659 5.260462 4.465501 3.087131 2.597949 10 H 5.757996 6.153651 5.440912 4.088146 3.458167 11 H 5.089603 5.088391 4.095979 2.780936 2.780398 12 H 3.982865 4.795456 4.576220 3.441245 2.164049 13 H 3.865496 3.390035 2.142092 1.082432 2.153967 14 H 3.388944 2.149394 1.083477 2.143184 3.393147 15 H 2.149117 1.083344 2.150546 3.393681 3.876516 16 H 1.083404 2.150085 3.390644 3.866529 3.396891 17 H 4.146288 4.650067 4.183040 3.006130 2.142536 18 B 5.199621 5.481606 4.716355 3.395128 2.914058 19 H 6.061796 6.502130 5.843481 4.539249 3.877254 20 H 5.265560 5.275936 4.346414 3.150901 3.132061 6 7 8 9 10 6 C 0.000000 7 H 1.084716 0.000000 8 C 2.475249 2.658232 0.000000 9 C 3.806390 4.068002 1.461298 0.000000 10 H 4.500737 4.560812 2.165977 1.082297 0.000000 11 H 4.104755 4.590820 2.174217 1.082125 1.812214 12 H 2.596500 2.318409 1.086059 2.163469 2.404664 13 H 3.390634 4.287655 2.762343 2.791741 3.820476 14 H 3.856584 4.941273 4.672420 5.121647 6.117021 15 H 3.388335 4.283224 5.365885 6.323122 7.218707 16 H 2.144843 2.467090 4.619759 5.921213 6.610335 17 H 2.946559 3.066137 1.334261 2.210343 2.925889 18 B 4.033975 4.255275 1.847173 1.637786 2.318689 19 H 4.811653 4.797518 2.614093 2.394813 2.605071 20 H 4.325029 4.774456 2.583241 2.392106 3.262503 11 12 13 14 15 11 H 0.000000 12 H 3.044162 0.000000 13 H 2.215173 3.811939 0.000000 14 H 4.573188 5.536738 2.460706 0.000000 15 H 6.093045 5.856832 4.282731 2.477455 0.000000 16 H 6.094329 4.645058 4.948896 4.287463 2.479539 17 H 2.963526 1.788456 3.173532 5.008961 5.695064 18 B 2.328344 2.503705 3.115798 5.358987 6.527530 19 H 3.259890 2.845192 4.307307 6.524952 7.552992 20 H 2.618974 3.446074 2.681020 4.806263 6.247042 16 17 18 19 20 16 H 0.000000 17 H 4.952530 0.000000 18 B 6.101812 1.341135 0.000000 19 H 6.868428 1.941873 1.192088 0.000000 20 H 6.231104 1.949716 1.191702 2.104898 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649253 1.0711695 0.9227402 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.3816754190 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000287 -0.000164 -0.000099 Rot= 1.000000 0.000082 -0.000023 -0.000028 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.380263354 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16436194D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 3.99D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-09 4.77D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.88D-12 1.72D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.04D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001221118 -0.000055401 0.000474276 2 6 -0.000407172 -0.000017282 0.000477553 3 6 -0.000437583 -0.000220915 0.000089077 4 6 -0.000424315 -0.000356106 -0.000477934 5 6 -0.003270157 -0.002226448 0.000458994 6 6 -0.001880208 -0.000962796 0.000418941 7 1 -0.000130526 -0.000116359 0.000032590 8 6 -0.004672677 0.018467762 -0.005776894 9 6 0.010543345 0.008888633 0.003199636 10 1 -0.001059202 -0.001348883 0.000065053 11 1 -0.000975420 -0.000942636 -0.000384537 12 1 -0.000675680 -0.002469095 0.000024510 13 1 0.000013324 -0.000039145 -0.000118555 14 1 -0.000016411 -0.000018138 0.000009708 15 1 -0.000019071 0.000002165 0.000063672 16 1 -0.000127807 0.000004038 0.000079508 17 1 -0.003228449 -0.007480144 -0.001287983 18 5 0.013839407 -0.014703350 0.005409380 19 1 -0.003003418 0.001856805 -0.001058548 20 1 -0.002846861 0.001737296 -0.001698447 ------------------------------------------------------------------- Cartesian Forces: Max 0.018467762 RMS 0.004404998 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000246( 1) 3 C 2 0.002128( 2) 1 0.009950( 20) 4 C 3 0.002969( 3) 2 0.012136( 21) 1 0.011175( 38) 0 5 C 4 -0.000048( 4) 3 0.009121( 22) 2 0.006074( 39) 0 6 C 1 -0.000646( 5) 2 0.003943( 23) 3 0.001422( 40) 0 7 H 6 -0.000033( 6) 1 -0.000267( 24) 2 -0.000207( 41) 0 8 C 5 0.007252( 7) 6 0.004272( 25) 1 0.004209( 42) 0 9 C 8 0.017752( 8) 5 0.001042( 26) 6 0.001193( 43) 0 10 H 9 -0.000165( 9) 8 -0.000986( 27) 5 -0.002943( 44) 0 11 H 9 -0.000118( 10) 8 -0.001521( 28) 5 0.002126( 45) 0 12 H 8 0.000094( 11) 5 -0.001263( 29) 6 -0.004632( 46) 0 13 H 4 -0.000049( 12) 5 -0.000222( 30) 6 -0.000070( 47) 0 14 H 3 0.000010( 13) 4 0.000034( 31) 5 -0.000032( 48) 0 15 H 2 0.000049( 14) 1 0.000093( 32) 6 -0.000004( 49) 0 16 H 1 0.000070( 15) 2 -0.000272( 33) 3 0.000007( 50) 0 17 H 8 -0.007823( 16) 2 -0.003130( 34) 3 -0.008030( 51) 0 18 B 9 -0.010207( 17) 2 0.023478( 35) 3 0.014931( 52) 0 19 H 18 -0.000867( 18) 1 -0.001605( 36) 2 -0.002945( 53) 0 20 H 18 -0.001046( 19) 19 0.002538( 37) 1 0.006361( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023477653 RMS 0.006150135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.11410 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361430 -0.089617 -0.278555 2 6 0 -2.358851 -0.088980 1.111656 3 6 0 -1.148973 -0.089909 1.799956 4 6 0 0.053628 -0.097447 1.104719 5 6 0 0.056279 -0.099535 -0.290889 6 6 0 -1.159067 -0.088556 -0.973104 7 1 0 -1.163141 -0.081101 -2.057790 8 6 0 1.312885 -0.064609 -1.092495 9 6 0 2.602494 -0.533459 -0.582885 10 1 0 3.220050 -1.074846 -1.287934 11 1 0 2.604361 -0.959557 0.411906 12 1 0 1.148564 -0.218093 -2.155166 13 1 0 0.988027 -0.089242 1.651070 14 1 0 -1.142015 -0.084938 2.883403 15 1 0 -3.294747 -0.086680 1.657296 16 1 0 -3.298555 -0.088282 -0.822215 17 1 0 1.449490 1.245702 -1.186677 18 5 0 2.687079 1.096397 -0.675559 19 1 0 3.332793 1.515523 -1.585696 20 1 0 2.558608 1.662664 0.365044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390214 0.000000 3 C 2.406296 1.391963 0.000000 4 C 2.783166 2.412504 1.389123 0.000000 5 C 2.417761 2.792865 2.413371 1.395612 0.000000 6 C 1.388552 2.405350 2.773079 2.405838 1.393773 7 H 2.145145 3.387502 3.857782 3.388547 2.146919 8 C 3.763471 4.282583 3.798376 2.532697 1.490923 9 C 4.993010 5.261556 4.466338 3.087852 2.599377 10 H 5.756948 6.152569 5.439994 4.087337 3.457568 11 H 5.088478 5.087340 4.095178 2.780191 2.779619 12 H 3.982240 4.794868 4.575817 3.440973 2.163948 13 H 3.865529 3.390067 2.142180 1.082436 2.153942 14 H 3.388949 2.149371 1.083481 2.143230 3.392971 15 H 2.149095 1.083342 2.150514 3.393682 3.876205 16 H 1.083407 2.150094 3.390647 3.866560 3.396666 17 H 4.138946 4.644047 4.178020 3.000496 2.133808 18 B 5.201123 5.482761 4.717075 3.395544 2.915362 19 H 6.058817 6.499611 5.841770 4.537943 3.875626 20 H 5.262270 5.273243 4.344726 3.149609 3.130055 6 7 8 9 10 6 C 0.000000 7 H 1.084719 0.000000 8 C 2.474949 2.657587 0.000000 9 C 3.807827 4.069395 1.463767 0.000000 10 H 4.499839 4.559887 2.167038 1.082391 0.000000 11 H 4.103691 4.589678 2.175331 1.082207 1.811580 12 H 2.595999 2.317807 1.086199 2.164587 2.403575 13 H 3.390619 4.287566 2.762841 2.791843 3.819829 14 H 3.856547 4.941239 4.672763 5.122272 6.116174 15 H 3.388236 4.283181 5.365828 6.324198 7.217579 16 H 2.144802 2.467121 4.619414 5.922654 6.609267 17 H 2.937759 3.056973 1.320775 2.204404 2.920630 18 B 4.035528 4.256907 1.846668 1.634678 2.318050 19 H 4.808860 4.794319 2.611531 2.395264 2.609862 20 H 4.321865 4.770981 2.580644 2.392373 3.265548 11 12 13 14 15 11 H 0.000000 12 H 3.042856 0.000000 13 H 2.214839 3.811799 0.000000 14 H 4.572591 5.536394 2.460841 0.000000 15 H 6.091994 5.856207 4.282779 2.477418 0.000000 16 H 6.093159 4.644403 4.948931 4.287457 2.479515 17 H 2.958439 1.780793 3.169832 5.005203 5.689571 18 B 2.327309 2.506821 3.115401 5.359452 6.528716 19 H 3.262981 2.846150 4.306954 6.523666 7.550387 20 H 2.623038 3.446293 2.681373 4.805294 6.244349 16 17 18 19 20 16 H 0.000000 17 H 4.945329 0.000000 18 B 6.103506 1.347279 0.000000 19 H 6.865119 1.943926 1.192041 0.000000 20 H 6.227500 1.952393 1.191645 2.103901 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0664438 1.0710957 0.9225402 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4076313586 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000291 -0.000160 -0.000101 Rot= 1.000000 0.000083 -0.000023 -0.000029 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.380822822 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16422173D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 3.99D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 4.42D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.18D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-09 4.69D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 1.69D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.94D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001280228 -0.000053340 0.000496231 2 6 -0.000430755 -0.000017275 0.000503765 3 6 -0.000457824 -0.000226463 0.000100521 4 6 -0.000455956 -0.000379040 -0.000482419 5 6 -0.003346802 -0.002344563 0.000470718 6 6 -0.001974772 -0.001004197 0.000438721 7 1 -0.000136629 -0.000120862 0.000034468 8 6 -0.004986968 0.018315444 -0.005982829 9 6 0.010716549 0.009106494 0.003259772 10 1 -0.001074614 -0.001343288 0.000068688 11 1 -0.000996769 -0.000939328 -0.000394157 12 1 -0.000682206 -0.002556053 0.000039860 13 1 0.000012135 -0.000039344 -0.000121213 14 1 -0.000017982 -0.000017487 0.000010726 15 1 -0.000020287 0.000002527 0.000067101 16 1 -0.000133979 0.000005705 0.000083387 17 1 -0.003191501 -0.007202540 -0.001372010 18 5 0.014374635 -0.014779214 0.005568796 19 1 -0.003034162 0.001856454 -0.001053329 20 1 -0.002881886 0.001736368 -0.001736795 ------------------------------------------------------------------- Cartesian Forces: Max 0.018315444 RMS 0.004453293 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000240( 1) 3 C 2 0.002248( 2) 1 0.010478( 20) 4 C 3 0.003154( 3) 2 0.012828( 21) 1 0.012515( 38) 0 5 C 4 -0.000000( 4) 3 0.009683( 22) 2 0.006770( 39) 0 6 C 1 -0.000708( 5) 2 0.004100( 23) 3 0.001956( 40) 0 7 H 6 -0.000035( 6) 1 -0.000280( 24) 2 -0.000215( 41) 0 8 C 5 0.007566( 7) 6 0.004414( 25) 1 0.004491( 42) 0 9 C 8 0.018316( 8) 5 0.001289( 26) 6 0.000620( 43) 0 10 H 9 -0.000179( 9) 8 -0.001003( 27) 5 -0.002946( 44) 0 11 H 9 -0.000130( 10) 8 -0.001562( 28) 5 0.002134( 45) 0 12 H 8 0.000080( 11) 5 -0.001276( 29) 6 -0.004794( 46) 0 13 H 4 -0.000051( 12) 5 -0.000226( 30) 6 -0.000070( 47) 0 14 H 3 0.000011( 13) 4 0.000037( 31) 5 -0.000031( 48) 0 15 H 2 0.000051( 14) 1 0.000098( 32) 6 -0.000004( 49) 0 16 H 1 0.000074( 15) 2 -0.000286( 33) 3 0.000010( 50) 0 17 H 8 -0.007540( 16) 2 -0.003023( 34) 3 -0.008244( 51) 0 18 B 9 -0.010266( 17) 2 0.024799( 35) 3 0.015824( 52) 0 19 H 18 -0.000891( 18) 1 -0.001585( 36) 2 -0.002981( 53) 0 20 H 18 -0.001083( 19) 19 0.002587( 37) 1 0.006416( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024799029 RMS 0.006453216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.15389 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361594 -0.089623 -0.278491 2 6 0 -2.358906 -0.088982 1.111721 3 6 0 -1.149032 -0.089938 1.799970 4 6 0 0.053569 -0.097496 1.104658 5 6 0 0.055856 -0.099835 -0.290830 6 6 0 -1.159320 -0.088684 -0.973048 7 1 0 -1.163349 -0.081284 -2.057737 8 6 0 1.312242 -0.062330 -1.093255 9 6 0 2.603843 -0.532305 -0.582474 10 1 0 3.218442 -1.076842 -1.287831 11 1 0 2.602862 -0.960952 0.411315 12 1 0 1.147543 -0.221960 -2.155102 13 1 0 0.988044 -0.089300 1.650887 14 1 0 -1.142043 -0.084963 2.883420 15 1 0 -3.294779 -0.086676 1.657399 16 1 0 -3.298759 -0.088272 -0.822088 17 1 0 1.444778 1.235179 -1.188780 18 5 0 2.689074 1.094378 -0.674790 19 1 0 3.328262 1.518287 -1.587264 20 1 0 2.554295 1.665250 0.362438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390215 0.000000 3 C 2.406306 1.391935 0.000000 4 C 2.783196 2.412501 1.389159 0.000000 5 C 2.417503 2.792551 2.413150 1.395492 0.000000 6 C 1.388478 2.405259 2.773037 2.405835 1.393628 7 H 2.145128 3.387459 3.857743 3.388495 2.146803 8 C 3.763198 4.282518 3.798603 2.533046 1.491241 9 C 4.994391 5.262672 4.467191 3.088588 2.600832 10 H 5.755881 6.151466 5.439055 4.086508 3.456950 11 H 5.087324 5.086260 4.094354 2.779420 2.778807 12 H 3.981611 4.794268 4.575399 3.440684 2.163840 13 H 3.865563 3.390099 2.142269 1.082440 2.153915 14 H 3.388954 2.149347 1.083484 2.143277 3.392793 15 H 2.149073 1.083340 2.150481 3.393681 3.875890 16 H 1.083410 2.150103 3.390652 3.866593 3.396441 17 H 4.131851 4.638289 4.173297 2.995220 2.125484 18 B 5.202707 5.483983 4.717849 3.396011 2.916746 19 H 6.055801 6.497055 5.840025 4.536608 3.873978 20 H 5.258929 5.270513 4.343019 3.148301 3.128016 6 7 8 9 10 6 C 0.000000 7 H 1.084722 0.000000 8 C 2.474624 2.656903 0.000000 9 C 3.809297 4.070818 1.466291 0.000000 10 H 4.498927 4.558945 2.168108 1.082488 0.000000 11 H 4.102599 4.588505 2.176454 1.082291 1.810930 12 H 2.595502 2.317216 1.086336 2.165706 2.402416 13 H 3.390606 4.287476 2.763359 2.791947 3.819160 14 H 3.856508 4.941204 4.673112 5.122909 6.115307 15 H 3.388132 4.283136 5.365755 6.325295 7.216429 16 H 2.144758 2.467155 4.619040 5.924128 6.608184 17 H 2.929246 3.048030 1.307753 2.198872 2.915670 18 B 4.037169 4.258625 1.846281 1.631529 2.317379 19 H 4.806039 4.791090 2.608971 2.395687 2.614653 20 H 4.318651 4.767442 2.578036 2.392606 3.268570 11 12 13 14 15 11 H 0.000000 12 H 3.041473 0.000000 13 H 2.214488 3.811639 0.000000 14 H 4.571976 5.536034 2.460980 0.000000 15 H 6.090915 5.855569 4.282828 2.477378 0.000000 16 H 6.091960 4.643749 4.948968 4.287450 2.479491 17 H 2.953718 1.773522 3.166474 5.001722 5.684314 18 B 2.326250 2.510057 3.115024 5.359959 6.529968 19 H 3.266060 2.847180 4.306574 6.522350 7.547742 20 H 2.627106 3.446523 2.681734 4.804322 6.241621 16 17 18 19 20 16 H 0.000000 17 H 4.938333 0.000000 18 B 6.105285 1.353618 0.000000 19 H 6.861774 1.945881 1.192002 0.000000 20 H 6.223840 1.955061 1.191596 2.102845 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0679063 1.0710081 0.9223300 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4311955708 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000294 -0.000155 -0.000104 Rot= 1.000000 0.000084 -0.000023 -0.000029 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.381379755 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16398453D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 3.98D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 4.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.19D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-09 4.60D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.86D-12 1.65D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.83D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001340443 -0.000052116 0.000518461 2 6 -0.000455277 -0.000017197 0.000530747 3 6 -0.000477642 -0.000232088 0.000112865 4 6 -0.000489037 -0.000402935 -0.000484717 5 6 -0.003406261 -0.002452993 0.000476707 6 6 -0.002069540 -0.001045931 0.000457591 7 1 -0.000142944 -0.000124865 0.000036300 8 6 -0.005289570 0.018014739 -0.006162944 9 6 0.010828398 0.009292389 0.003302040 10 1 -0.001084110 -0.001327938 0.000072104 11 1 -0.001013329 -0.000927985 -0.000401587 12 1 -0.000684300 -0.002630491 0.000055977 13 1 0.000010677 -0.000039076 -0.000123532 14 1 -0.000019572 -0.000016697 0.000011793 15 1 -0.000021557 0.000003047 0.000070655 16 1 -0.000140231 0.000007514 0.000087322 17 1 -0.003124908 -0.006844859 -0.001456417 18 5 0.014862017 -0.014770761 0.005702969 19 1 -0.003043435 0.001843751 -0.001040575 20 1 -0.002898937 0.001724491 -0.001765757 ------------------------------------------------------------------- Cartesian Forces: Max 0.018014739 RMS 0.004477629 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000236( 1) 3 C 2 0.002373( 2) 1 0.011020( 20) 4 C 3 0.003342( 3) 2 0.013541( 21) 1 0.013904( 38) 0 5 C 4 0.000051( 4) 3 0.010263( 22) 2 0.007491( 39) 0 6 C 1 -0.000771( 5) 2 0.004259( 23) 3 0.002530( 40) 0 7 H 6 -0.000037( 6) 1 -0.000293( 24) 2 -0.000222( 41) 0 8 C 5 0.007868( 7) 6 0.004554( 25) 1 0.004771( 42) 0 9 C 8 0.018807( 8) 5 0.001554( 26) 6 -0.000015( 43) 0 10 H 9 -0.000194( 9) 8 -0.001014( 27) 5 -0.002929( 44) 0 11 H 9 -0.000142( 10) 8 -0.001597( 28) 5 0.002125( 45) 0 12 H 8 0.000065( 11) 5 -0.001281( 29) 6 -0.004934( 46) 0 13 H 4 -0.000054( 12) 5 -0.000228( 30) 6 -0.000069( 47) 0 14 H 3 0.000012( 13) 4 0.000040( 31) 5 -0.000030( 48) 0 15 H 2 0.000054( 14) 1 0.000103( 32) 6 -0.000005( 49) 0 16 H 1 0.000077( 15) 2 -0.000299( 33) 3 0.000013( 50) 0 17 H 8 -0.007173( 16) 2 -0.002873( 34) 3 -0.008420( 51) 0 18 B 9 -0.010268( 17) 2 0.026094( 35) 3 0.016694( 52) 0 19 H 18 -0.000909( 18) 1 -0.001549( 36) 2 -0.003002( 53) 0 20 H 18 -0.001115( 19) 19 0.002619( 37) 1 0.006431( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026094414 RMS 0.006754218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0011894329 Current lowest Hessian eigenvalue = 0.0000221229 Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.19368 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361768 -0.089630 -0.278424 2 6 0 -2.358966 -0.088985 1.111790 3 6 0 -1.149093 -0.089968 1.799985 4 6 0 0.053505 -0.097549 1.104597 5 6 0 0.055422 -0.100152 -0.290770 6 6 0 -1.159588 -0.088819 -0.972989 7 1 0 -1.163569 -0.081475 -2.057681 8 6 0 1.311555 -0.060072 -1.094045 9 6 0 2.605218 -0.531118 -0.582054 10 1 0 3.216806 -1.078829 -1.287722 11 1 0 2.601325 -0.962339 0.410708 12 1 0 1.146511 -0.225972 -2.155012 13 1 0 0.988058 -0.089359 1.650700 14 1 0 -1.142073 -0.084988 2.883438 15 1 0 -3.294812 -0.086671 1.657508 16 1 0 -3.298975 -0.088260 -0.821954 17 1 0 1.440137 1.225133 -1.191032 18 5 0 2.691155 1.092344 -0.673996 19 1 0 3.323686 1.521053 -1.588823 20 1 0 2.549923 1.667839 0.359766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390217 0.000000 3 C 2.406318 1.391907 0.000000 4 C 2.783227 2.412497 1.389196 0.000000 5 C 2.417244 2.792233 2.412927 1.395370 0.000000 6 C 1.388401 2.405163 2.772994 2.405833 1.393485 7 H 2.145110 3.387414 3.857702 3.388441 2.146687 8 C 3.762899 4.282437 3.798828 2.533401 1.491552 9 C 4.995803 5.263811 4.468062 3.089339 2.602314 10 H 5.754796 6.150340 5.438093 4.085655 3.456309 11 H 5.086140 5.085150 4.093503 2.778621 2.777960 12 H 3.980978 4.793655 4.574964 3.440379 2.163725 13 H 3.865599 3.390132 2.142359 1.082444 2.153887 14 H 3.388960 2.149321 1.083488 2.143325 3.392613 15 H 2.149050 1.083338 2.150446 3.393679 3.875569 16 H 1.083413 2.150112 3.390657 3.866627 3.396215 17 H 4.125037 4.632826 4.168907 2.990342 2.117614 18 B 5.204379 5.485279 4.718680 3.396533 2.918218 19 H 6.052753 6.494463 5.838250 4.535247 3.872311 20 H 5.255539 5.267747 4.341294 3.146978 3.125944 6 7 8 9 10 6 C 0.000000 7 H 1.084724 0.000000 8 C 2.474273 2.656180 0.000000 9 C 3.810803 4.072273 1.468871 0.000000 10 H 4.497999 4.557986 2.169184 1.082587 0.000000 11 H 4.101478 4.587297 2.177585 1.082378 1.810263 12 H 2.595011 2.316641 1.086469 2.166826 2.401183 13 H 3.390594 4.287383 2.763898 2.792050 3.818467 14 H 3.856469 4.941167 4.673466 5.123559 6.114420 15 H 3.388023 4.283089 5.365666 6.326415 7.215257 16 H 2.144712 2.467190 4.618638 5.925636 6.607085 17 H 2.921059 3.039341 1.295257 2.193783 2.911038 18 B 4.038906 4.260438 1.846023 1.628333 2.316671 19 H 4.803195 4.787837 2.606421 2.396077 2.619441 20 H 4.315386 4.763841 2.575423 2.392801 3.271565 11 12 13 14 15 11 H 0.000000 12 H 3.040007 0.000000 13 H 2.214115 3.811458 0.000000 14 H 4.571343 5.535655 2.461123 0.000000 15 H 6.089806 5.854918 4.282877 2.477336 0.000000 16 H 6.090732 4.643098 4.949007 4.287443 2.479466 17 H 2.949400 1.766686 3.163495 4.998553 5.679326 18 B 2.325161 2.513422 3.114670 5.360512 6.531292 19 H 3.269123 2.848290 4.306169 6.521004 7.545061 20 H 2.631174 3.446766 2.682103 4.803349 6.238859 16 17 18 19 20 16 H 0.000000 17 H 4.931572 0.000000 18 B 6.107157 1.360148 0.000000 19 H 6.858397 1.947707 1.191971 0.000000 20 H 6.220125 1.957700 1.191556 2.101727 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0693100 1.0709055 0.9221083 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4520304683 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000297 -0.000150 -0.000107 Rot= 1.000000 0.000084 -0.000024 -0.000030 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.381930646 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16361757D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.20D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-09 4.52D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 1.65D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001401758 -0.000051918 0.000541013 2 6 -0.000480765 -0.000017040 0.000558497 3 6 -0.000496964 -0.000237840 0.000126084 4 6 -0.000523383 -0.000427810 -0.000484873 5 6 -0.003447202 -0.002549338 0.000476122 6 6 -0.002163934 -0.001088025 0.000475402 7 1 -0.000149498 -0.000128298 0.000038065 8 6 -0.005574268 0.017570627 -0.006314354 9 6 0.010874206 0.009442364 0.003325037 10 1 -0.001087203 -0.001302578 0.000075291 11 1 -0.001024630 -0.000908287 -0.000406565 12 1 -0.000681787 -0.002690673 0.000072479 13 1 0.000008936 -0.000038303 -0.000125472 14 1 -0.000021159 -0.000015761 0.000012906 15 1 -0.000022881 0.000003749 0.000074339 16 1 -0.000146556 0.000009464 0.000091306 17 1 -0.003029571 -0.006416523 -0.001540102 18 5 0.015294176 -0.014673272 0.005809034 19 1 -0.003029271 0.001818172 -0.001019893 20 1 -0.002896488 0.001701290 -0.001784316 ------------------------------------------------------------------- Cartesian Forces: Max 0.017570627 RMS 0.004477819 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000232( 1) 3 C 2 0.002503( 2) 1 0.011573( 20) 4 C 3 0.003533( 3) 2 0.014274( 21) 1 0.015332( 38) 0 5 C 4 0.000104( 4) 3 0.010856( 22) 2 0.008232( 39) 0 6 C 1 -0.000834( 5) 2 0.004421( 23) 3 0.003142( 40) 0 7 H 6 -0.000038( 6) 1 -0.000306( 24) 2 -0.000228( 41) 0 8 C 5 0.008157( 7) 6 0.004693( 25) 1 0.005045( 42) 0 9 C 8 0.019218( 8) 5 0.001838( 26) 6 -0.000709( 43) 0 10 H 9 -0.000208( 9) 8 -0.001020( 27) 5 -0.002891( 44) 0 11 H 9 -0.000154( 10) 8 -0.001625( 28) 5 0.002099( 45) 0 12 H 8 0.000049( 11) 5 -0.001278( 29) 6 -0.005046( 46) 0 13 H 4 -0.000056( 12) 5 -0.000230( 30) 6 -0.000068( 47) 0 14 H 3 0.000013( 13) 4 0.000043( 31) 5 -0.000028( 48) 0 15 H 2 0.000057( 14) 1 0.000108( 32) 6 -0.000007( 49) 0 16 H 1 0.000081( 15) 2 -0.000313( 33) 3 0.000016( 50) 0 17 H 8 -0.006732( 16) 2 -0.002679( 34) 3 -0.008556( 51) 0 18 B 9 -0.010210( 17) 2 0.027353( 35) 3 0.017533( 52) 0 19 H 18 -0.000920( 18) 1 -0.001498( 36) 2 -0.003005( 53) 0 20 H 18 -0.001140( 19) 19 0.002632( 37) 1 0.006405( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027352837 RMS 0.007051921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.23347 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361952 -0.089636 -0.278353 2 6 0 -2.359029 -0.088987 1.111864 3 6 0 -1.149159 -0.089999 1.800002 4 6 0 0.053435 -0.097606 1.104535 5 6 0 0.054976 -0.100486 -0.290709 6 6 0 -1.159873 -0.088962 -0.972926 7 1 0 -1.163804 -0.081674 -2.057621 8 6 0 1.310821 -0.057842 -1.094866 9 6 0 2.606617 -0.529894 -0.581626 10 1 0 3.215143 -1.080804 -1.287607 11 1 0 2.599749 -0.963714 0.410085 12 1 0 1.145468 -0.230133 -2.154896 13 1 0 0.988071 -0.089417 1.650506 14 1 0 -1.142107 -0.085011 2.883459 15 1 0 -3.294848 -0.086664 1.657625 16 1 0 -3.299205 -0.088244 -0.821811 17 1 0 1.435584 1.215616 -1.193449 18 5 0 2.693327 1.090296 -0.673175 19 1 0 3.319071 1.523817 -1.590371 20 1 0 2.545495 1.670429 0.357029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390220 0.000000 3 C 2.406331 1.391877 0.000000 4 C 2.783261 2.412491 1.389232 0.000000 5 C 2.416984 2.791910 2.412700 1.395247 0.000000 6 C 1.388318 2.405063 2.772949 2.405834 1.393345 7 H 2.145091 3.387366 3.857660 3.388385 2.146569 8 C 3.762574 4.282339 3.799052 2.533764 1.491855 9 C 4.997247 5.264974 4.468949 3.090105 2.603823 10 H 5.753694 6.149191 5.437108 4.084778 3.455645 11 H 5.084923 5.084007 4.092622 2.777790 2.777075 12 H 3.980346 4.793031 4.574513 3.440057 2.163603 13 H 3.865637 3.390164 2.142451 1.082448 2.153858 14 H 3.388968 2.149294 1.083492 2.143374 3.392431 15 H 2.149027 1.083336 2.150411 3.393675 3.875244 16 H 1.083416 2.150122 3.390664 3.866664 3.395990 17 H 4.118539 4.627693 4.164886 2.985903 2.110247 18 B 5.206147 5.486654 4.719576 3.397115 2.919784 19 H 6.049682 6.491844 5.836447 4.533862 3.870633 20 H 5.252102 5.264948 4.339555 3.145643 3.123842 6 7 8 9 10 6 C 0.000000 7 H 1.084726 0.000000 8 C 2.473896 2.655416 0.000000 9 C 3.812346 4.073762 1.471508 0.000000 10 H 4.497058 4.557011 2.170263 1.082688 0.000000 11 H 4.100325 4.586055 2.178719 1.082468 1.809579 12 H 2.594529 2.316083 1.086596 2.167946 2.399871 13 H 3.390584 4.287287 2.764459 2.792154 3.817749 14 H 3.856429 4.941129 4.673827 5.124223 6.113511 15 H 3.387909 4.283040 5.365559 6.327558 7.214061 16 H 2.144663 2.467227 4.618205 5.927181 6.605972 17 H 2.913237 3.030936 1.283347 2.189167 2.906758 18 B 4.040748 4.262354 1.845905 1.625089 2.315921 19 H 4.800337 4.784568 2.603889 2.396432 2.624217 20 H 4.312075 4.760178 2.572808 2.392954 3.274528 11 12 13 14 15 11 H 0.000000 12 H 3.038454 0.000000 13 H 2.213718 3.811255 0.000000 14 H 4.570688 5.535259 2.461270 0.000000 15 H 6.088666 5.854256 4.282926 2.477290 0.000000 16 H 6.089472 4.642453 4.949048 4.287436 2.479440 17 H 2.945519 1.760324 3.160927 4.995728 5.674640 18 B 2.324040 2.516922 3.114340 5.361114 6.532695 19 H 3.272164 2.849488 4.305737 6.519632 7.542351 20 H 2.635235 3.447025 2.682482 4.802377 6.236067 16 17 18 19 20 16 H 0.000000 17 H 4.925077 0.000000 18 B 6.109131 1.366861 0.000000 19 H 6.854998 1.949374 1.191950 0.000000 20 H 6.216358 1.960291 1.191524 2.100544 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0706514 1.0707861 0.9218741 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4697811636 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000300 -0.000144 -0.000110 Rot= 1.000000 0.000085 -0.000024 -0.000031 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.382472255 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16308126D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 3.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.21D-06 1.00D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-09 4.43D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 1.67D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.58D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001464127 -0.000052928 0.000563950 2 6 -0.000507239 -0.000016797 0.000587001 3 6 -0.000515734 -0.000243775 0.000140122 4 6 -0.000558744 -0.000453651 -0.000483032 5 6 -0.003468672 -0.002631200 0.000468210 6 6 -0.002257242 -0.001130474 0.000492023 7 1 -0.000156317 -0.000131103 0.000039742 8 6 -0.005834408 0.016993506 -0.006434655 9 6 0.010850326 0.009552455 0.003327684 10 1 -0.001083462 -0.001267171 0.000078254 11 1 -0.001030249 -0.000880106 -0.000408844 12 1 -0.000674597 -0.002735100 0.000088922 13 1 0.000006898 -0.000037000 -0.000126990 14 1 -0.000022717 -0.000014681 0.000014060 15 1 -0.000024261 0.000004659 0.000078156 16 1 -0.000152942 0.000011552 0.000095330 17 1 -0.002907642 -0.005931107 -0.001621756 18 5 0.015664400 -0.014483114 0.005884429 19 1 -0.002989992 0.001779430 -0.000991038 20 1 -0.002873280 0.001666605 -0.001791569 ------------------------------------------------------------------- Cartesian Forces: Max 0.016993506 RMS 0.004454244 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000231( 1) 3 C 2 0.002636( 2) 1 0.012138( 20) 4 C 3 0.003726( 3) 2 0.015024( 21) 1 0.016788( 38) 0 5 C 4 0.000158( 4) 3 0.011461( 22) 2 0.008987( 39) 0 6 C 1 -0.000896( 5) 2 0.004585( 23) 3 0.003788( 40) 0 7 H 6 -0.000040( 6) 1 -0.000320( 24) 2 -0.000233( 41) 0 8 C 5 0.008429( 7) 6 0.004832( 25) 1 0.005310( 42) 0 9 C 8 0.019543( 8) 5 0.002138( 26) 6 -0.001456( 43) 0 10 H 9 -0.000222( 9) 8 -0.001020( 27) 5 -0.002832( 44) 0 11 H 9 -0.000165( 10) 8 -0.001646( 28) 5 0.002056( 45) 0 12 H 8 0.000033( 11) 5 -0.001266( 29) 6 -0.005129( 46) 0 13 H 4 -0.000059( 12) 5 -0.000231( 30) 6 -0.000066( 47) 0 14 H 3 0.000014( 13) 4 0.000047( 31) 5 -0.000026( 48) 0 15 H 2 0.000060( 14) 1 0.000113( 32) 6 -0.000008( 49) 0 16 H 1 0.000084( 15) 2 -0.000326( 33) 3 0.000020( 50) 0 17 H 8 -0.006231( 16) 2 -0.002441( 34) 3 -0.008650( 51) 0 18 B 9 -0.010089( 17) 2 0.028564( 35) 3 0.018335( 52) 0 19 H 18 -0.000923( 18) 1 -0.001430( 36) 2 -0.002991( 53) 0 20 H 18 -0.001159( 19) 19 0.002625( 37) 1 0.006334( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028563705 RMS 0.007345038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.27326 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362149 -0.089643 -0.278278 2 6 0 -2.359098 -0.088989 1.111943 3 6 0 -1.149228 -0.090031 1.800021 4 6 0 0.053359 -0.097667 1.104471 5 6 0 0.054519 -0.100837 -0.290648 6 6 0 -1.160176 -0.089114 -0.972861 7 1 0 -1.164054 -0.081881 -2.057558 8 6 0 1.310038 -0.055644 -1.095719 9 6 0 2.608041 -0.528630 -0.581188 10 1 0 3.213452 -1.082760 -1.287484 11 1 0 2.598133 -0.965069 0.409447 12 1 0 1.144417 -0.234447 -2.154753 13 1 0 0.988080 -0.089473 1.650306 14 1 0 -1.142144 -0.085033 2.883482 15 1 0 -3.294887 -0.086656 1.657751 16 1 0 -3.299450 -0.088224 -0.821658 17 1 0 1.431136 1.206677 -1.196047 18 5 0 2.695598 1.088234 -0.672327 19 1 0 3.314433 1.526574 -1.591904 20 1 0 2.541019 1.673014 0.354227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390224 0.000000 3 C 2.406347 1.391847 0.000000 4 C 2.783297 2.412484 1.389267 0.000000 5 C 2.416725 2.791585 2.412472 1.395124 0.000000 6 C 1.388231 2.404957 2.772904 2.405836 1.393210 7 H 2.145071 3.387316 3.857616 3.388329 2.146450 8 C 3.762223 4.282223 3.799274 2.534136 1.492149 9 C 4.998725 5.266160 4.469854 3.090886 2.605359 10 H 5.752574 6.148020 5.436100 4.083876 3.454956 11 H 5.083673 5.082829 4.091711 2.776926 2.776149 12 H 3.979715 4.792397 4.574046 3.439717 2.163473 13 H 3.865678 3.390196 2.142545 1.082453 2.153826 14 H 3.388976 2.149266 1.083495 2.143424 3.392249 15 H 2.149003 1.083334 2.150374 3.393670 3.874917 16 H 1.083419 2.150133 3.390672 3.866703 3.395767 17 H 4.112391 4.622926 4.161269 2.981940 2.103429 18 B 5.208020 5.488117 4.720540 3.397764 2.921450 19 H 6.046598 6.489205 5.834624 4.532460 3.868949 20 H 5.248627 5.262122 4.337807 3.144301 3.121713 6 7 8 9 10 6 C 0.000000 7 H 1.084728 0.000000 8 C 2.473493 2.654610 0.000000 9 C 3.813927 4.075285 1.474201 0.000000 10 H 4.496103 4.556022 2.171343 1.082792 0.000000 11 H 4.099141 4.584778 2.179855 1.082559 1.808879 12 H 2.594058 2.315548 1.086717 2.169065 2.398479 13 H 3.390576 4.287189 2.765042 2.792257 3.817003 14 H 3.856387 4.941089 4.674195 5.124900 6.112580 15 H 3.387789 4.282988 5.365435 6.328724 7.212844 16 H 2.144611 2.467266 4.617742 5.928762 6.604846 17 H 2.905819 3.022846 1.272079 2.185050 2.902849 18 B 4.042705 4.264382 1.845941 1.621796 2.315126 19 H 4.797477 4.781298 2.601387 2.396747 2.628972 20 H 4.308724 4.756462 2.570198 2.393059 3.277450 11 12 13 14 15 11 H 0.000000 12 H 3.036810 0.000000 13 H 2.213294 3.811027 0.000000 14 H 4.570009 5.534843 2.461421 0.000000 15 H 6.087492 5.853584 4.282974 2.477242 0.000000 16 H 6.088182 4.641818 4.949092 4.287428 2.479413 17 H 2.942103 1.754469 3.158802 4.993280 5.670288 18 B 2.322883 2.520563 3.114039 5.361772 6.534183 19 H 3.275175 2.850783 4.305282 6.518238 7.539620 20 H 2.639279 3.447301 2.682872 4.801411 6.233251 16 17 18 19 20 16 H 0.000000 17 H 4.918880 0.000000 18 B 6.111215 1.373745 0.000000 19 H 6.851590 1.950857 1.191940 0.000000 20 H 6.212547 1.962820 1.191502 2.099295 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0719273 1.0706485 0.9216259 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4840886445 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000303 -0.000137 -0.000113 Rot= 1.000000 0.000085 -0.000025 -0.000032 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.383001713 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16232745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 3.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.22D-06 9.92D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 4.34D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-12 1.68D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.44D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001527451 -0.000055318 0.000587352 2 6 -0.000534710 -0.000016463 0.000616239 3 6 -0.000533908 -0.000249947 0.000154881 4 6 -0.000594798 -0.000480404 -0.000479461 5 6 -0.003470207 -0.002696306 0.000452364 6 6 -0.002348618 -0.001173231 0.000507342 7 1 -0.000163426 -0.000133238 0.000041311 8 6 -0.006063208 0.016298995 -0.006522135 9 6 0.010754506 0.009618891 0.003309334 10 1 -0.001072546 -0.001221951 0.000081016 11 1 -0.001029837 -0.000843544 -0.000408208 12 1 -0.000662788 -0.002762640 0.000104821 13 1 0.000004555 -0.000035159 -0.000128044 14 1 -0.000024212 -0.000013456 0.000015246 15 1 -0.000025696 0.000005798 0.000082109 16 1 -0.000159372 0.000013769 0.000099383 17 1 -0.002762499 -0.005405681 -0.001699895 18 5 0.015967033 -0.014198205 0.005927102 19 1 -0.002924371 0.001727539 -0.000953973 20 1 -0.002828447 0.001620552 -0.001786786 ------------------------------------------------------------------- Cartesian Forces: Max 0.016298995 RMS 0.004407843 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000232( 1) 3 C 2 0.002771( 2) 1 0.012710( 20) 4 C 3 0.003919( 3) 2 0.015787( 21) 1 0.018259( 38) 0 5 C 4 0.000214( 4) 3 0.012074( 22) 2 0.009750( 39) 0 6 C 1 -0.000956( 5) 2 0.004751( 23) 3 0.004463( 40) 0 7 H 6 -0.000042( 6) 1 -0.000335( 24) 2 -0.000237( 41) 0 8 C 5 0.008684( 7) 6 0.004971( 25) 1 0.005563( 42) 0 9 C 8 0.019777( 8) 5 0.002452( 26) 6 -0.002252( 43) 0 10 H 9 -0.000236( 9) 8 -0.001012( 27) 5 -0.002752( 44) 0 11 H 9 -0.000177( 10) 8 -0.001658( 28) 5 0.001995( 45) 0 12 H 8 0.000016( 11) 5 -0.001245( 29) 6 -0.005181( 46) 0 13 H 4 -0.000061( 12) 5 -0.000230( 30) 6 -0.000062( 47) 0 14 H 3 0.000015( 13) 4 0.000050( 31) 5 -0.000024( 48) 0 15 H 2 0.000064( 14) 1 0.000119( 32) 6 -0.000010( 49) 0 16 H 1 0.000088( 15) 2 -0.000340( 33) 3 0.000024( 50) 0 17 H 8 -0.005687( 16) 2 -0.002165( 34) 3 -0.008700( 51) 0 18 B 9 -0.009904( 17) 2 0.029717( 35) 3 0.019090( 52) 0 19 H 18 -0.000916( 18) 1 -0.001344( 36) 2 -0.002959( 53) 0 20 H 18 -0.001169( 19) 19 0.002596( 37) 1 0.006218( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029717060 RMS 0.007632195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.31305 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362360 -0.089651 -0.278196 2 6 0 -2.359172 -0.088991 1.112028 3 6 0 -1.149301 -0.090065 1.800043 4 6 0 0.053276 -0.097734 1.104407 5 6 0 0.054050 -0.101205 -0.290589 6 6 0 -1.160500 -0.089276 -0.972791 7 1 0 -1.164324 -0.082097 -2.057490 8 6 0 1.309204 -0.053485 -1.096606 9 6 0 2.609487 -0.527324 -0.580743 10 1 0 3.211738 -1.084692 -1.287353 11 1 0 2.596477 -0.966397 0.408794 12 1 0 1.143358 -0.238914 -2.154580 13 1 0 0.988085 -0.089528 1.650099 14 1 0 -1.142184 -0.085054 2.883508 15 1 0 -3.294930 -0.086646 1.657886 16 1 0 -3.299712 -0.088200 -0.821494 17 1 0 1.426813 1.198352 -1.198842 18 5 0 2.697973 1.086163 -0.671451 19 1 0 3.309790 1.529315 -1.593414 20 1 0 2.536505 1.675590 0.351364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390229 0.000000 3 C 2.406365 1.391817 0.000000 4 C 2.783336 2.412476 1.389303 0.000000 5 C 2.416469 2.791258 2.412244 1.395000 0.000000 6 C 1.388139 2.404846 2.772857 2.405842 1.393081 7 H 2.145049 3.387264 3.857571 3.388272 2.146332 8 C 3.761846 4.282091 3.799495 2.534515 1.492432 9 C 5.000235 5.267369 4.470774 3.091680 2.606919 10 H 5.751441 6.146828 5.435068 4.082950 3.454241 11 H 5.082391 5.081617 4.090768 2.776026 2.775181 12 H 3.979090 4.791756 4.573564 3.439361 2.163336 13 H 3.865722 3.390228 2.142639 1.082457 2.153793 14 H 3.388986 2.149236 1.083499 2.143475 3.392067 15 H 2.148979 1.083332 2.150336 3.393663 3.874588 16 H 1.083422 2.150145 3.390683 3.866745 3.395548 17 H 4.106626 4.618556 4.158088 2.978488 2.097201 18 B 5.210006 5.489672 4.721580 3.398485 2.923223 19 H 6.043520 6.486560 5.832790 4.531049 3.867272 20 H 5.245122 5.259279 4.336056 3.142957 3.119566 6 7 8 9 10 6 C 0.000000 7 H 1.084729 0.000000 8 C 2.473064 2.653762 0.000000 9 C 3.815546 4.076844 1.476948 0.000000 10 H 4.495138 4.555022 2.172420 1.082897 0.000000 11 H 4.097925 4.583466 2.180988 1.082653 1.808164 12 H 2.593604 2.315041 1.086829 2.170180 2.397002 13 H 3.390570 4.287089 2.765647 2.792358 3.816230 14 H 3.856344 4.941048 4.674570 5.125589 6.111628 15 H 3.387663 4.282934 5.365293 6.329913 7.211606 16 H 2.144556 2.467307 4.617250 5.930381 6.603711 17 H 2.898840 3.015098 1.261499 2.181449 2.899324 18 B 4.044784 4.266530 1.846141 1.618455 2.314282 19 H 4.794633 4.778045 2.598927 2.397017 2.633690 20 H 4.305344 4.752702 2.567604 2.393111 3.280319 11 12 13 14 15 11 H 0.000000 12 H 3.035074 0.000000 13 H 2.212840 3.810776 0.000000 14 H 4.569306 5.534411 2.461577 0.000000 15 H 6.086285 5.852904 4.283023 2.477189 0.000000 16 H 6.086861 4.641196 4.949139 4.287421 2.479386 17 H 2.939173 1.749147 3.157147 4.991237 5.666301 18 B 2.321687 2.524348 3.113770 5.362489 6.535761 19 H 3.278144 2.852187 4.304805 6.516831 7.536883 20 H 2.643291 3.447600 2.683274 4.800455 6.230418 16 17 18 19 20 16 H 0.000000 17 H 4.913008 0.000000 18 B 6.113417 1.380788 0.000000 19 H 6.848192 1.952134 1.191939 0.000000 20 H 6.208702 1.965276 1.191489 2.097981 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731344 1.0704909 0.9213625 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4946060412 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000305 -0.000130 -0.000116 Rot= 1.000000 0.000086 -0.000025 -0.000033 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.383516594 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16129694D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 3.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.22D-06 9.81D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-09 4.26D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-12 1.68D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.31D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001591565 -0.000059241 0.000611318 2 6 -0.000563176 -0.000016035 0.000646176 3 6 -0.000551459 -0.000256408 0.000170218 4 6 -0.000631153 -0.000507957 -0.000474552 5 6 -0.003451938 -0.002742652 0.000428181 6 6 -0.002437096 -0.001216184 0.000521281 7 1 -0.000170842 -0.000134686 0.000042753 8 6 -0.006254161 0.015507228 -0.006575968 9 6 0.010586230 0.009638350 0.003269873 10 1 -0.001054243 -0.001167457 0.000083620 11 1 -0.001023160 -0.000798976 -0.000404491 12 1 -0.000646556 -0.002772653 0.000119685 13 1 0.000001906 -0.000032794 -0.000128599 14 1 -0.000025608 -0.000012096 0.000016455 15 1 -0.000027186 0.000007188 0.000086197 16 1 -0.000165823 0.000016097 0.000103449 17 1 -0.002598595 -0.004859681 -0.001772921 18 5 0.016197861 -0.013818493 0.005935729 19 1 -0.002831797 0.001662875 -0.000908917 20 1 -0.002761640 0.001563576 -0.001769487 ------------------------------------------------------------------- Cartesian Forces: Max 0.016197861 RMS 0.004340069 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000236( 1) 3 C 2 0.002909( 2) 1 0.013286( 20) 4 C 3 0.004113( 3) 2 0.016557( 21) 1 0.019731( 38) 0 5 C 4 0.000270( 4) 3 0.012692( 22) 2 0.010514( 39) 0 6 C 1 -0.001013( 5) 2 0.004918( 23) 3 0.005161( 40) 0 7 H 6 -0.000043( 6) 1 -0.000350( 24) 2 -0.000240( 41) 0 8 C 5 0.008919( 7) 6 0.005111( 25) 1 0.005801( 42) 0 9 C 8 0.019917( 8) 5 0.002777( 26) 6 -0.003087( 43) 0 10 H 9 -0.000248( 9) 8 -0.000998( 27) 5 -0.002652( 44) 0 11 H 9 -0.000187( 10) 8 -0.001661( 28) 5 0.001916( 45) 0 12 H 8 -0.000001( 11) 5 -0.001216( 29) 6 -0.005199( 46) 0 13 H 4 -0.000064( 12) 5 -0.000228( 30) 6 -0.000058( 47) 0 14 H 3 0.000016( 13) 4 0.000053( 31) 5 -0.000022( 48) 0 15 H 2 0.000067( 14) 1 0.000125( 32) 6 -0.000013( 49) 0 16 H 1 0.000091( 15) 2 -0.000354( 33) 3 0.000028( 50) 0 17 H 8 -0.005120( 16) 2 -0.001855( 34) 3 -0.008706( 51) 0 18 B 9 -0.009653( 17) 2 0.030804( 35) 3 0.019793( 52) 0 19 H 18 -0.000900( 18) 1 -0.001242( 36) 2 -0.002908( 53) 0 20 H 18 -0.001172( 19) 19 0.002544( 37) 1 0.006056( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030803844 RMS 0.007911911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.35284 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362588 -0.089660 -0.278109 2 6 0 -2.359253 -0.088993 1.112121 3 6 0 -1.149380 -0.090102 1.800068 4 6 0 0.053186 -0.097807 1.104341 5 6 0 0.053569 -0.101591 -0.290531 6 6 0 -1.160847 -0.089449 -0.972717 7 1 0 -1.164615 -0.082323 -2.057418 8 6 0 1.308318 -0.051371 -1.097528 9 6 0 2.610952 -0.525975 -0.580289 10 1 0 3.210003 -1.086591 -1.287214 11 1 0 2.594781 -0.967689 0.408128 12 1 0 1.142294 -0.243532 -2.154379 13 1 0 0.988086 -0.089581 1.649884 14 1 0 -1.142228 -0.085073 2.883536 15 1 0 -3.294977 -0.086632 1.658033 16 1 0 -3.299994 -0.088171 -0.821318 17 1 0 1.422632 1.190665 -1.201845 18 5 0 2.700457 1.084088 -0.670547 19 1 0 3.305170 1.532029 -1.594892 20 1 0 2.531971 1.678148 0.348445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390234 0.000000 3 C 2.406386 1.391785 0.000000 4 C 2.783378 2.412467 1.389338 0.000000 5 C 2.416218 2.790932 2.412016 1.394877 0.000000 6 C 1.388042 2.404730 2.772809 2.405850 1.392958 7 H 2.145025 3.387208 3.857524 3.388214 2.146213 8 C 3.761444 4.281944 3.799716 2.534904 1.492703 9 C 5.001778 5.268600 4.471709 3.092487 2.608500 10 H 5.750299 6.145618 5.434015 4.082000 3.453503 11 H 5.081079 5.080371 4.089792 2.775088 2.774169 12 H 3.978475 4.791110 4.573069 3.438989 2.163192 13 H 3.865769 3.390260 2.142735 1.082462 2.153759 14 H 3.388997 2.149204 1.083503 2.143528 3.391888 15 H 2.148955 1.083330 2.150296 3.393654 3.874259 16 H 1.083425 2.150158 3.390695 3.866790 3.395334 17 H 4.101269 4.614609 4.155369 2.975573 2.091591 18 B 5.212112 5.491328 4.722701 3.399286 2.925109 19 H 6.040469 6.483928 5.830958 4.529639 3.865616 20 H 5.241605 5.256431 4.334312 3.141619 3.117409 6 7 8 9 10 6 C 0.000000 7 H 1.084730 0.000000 8 C 2.472611 2.652875 0.000000 9 C 3.817201 4.078437 1.479744 0.000000 10 H 4.494167 4.554015 2.173492 1.083003 0.000000 11 H 4.096680 4.582123 2.182115 1.082747 1.807435 12 H 2.593169 2.314567 1.086933 2.171288 2.395442 13 H 3.390568 4.286987 2.766276 2.792456 3.815429 14 H 3.856300 4.941005 4.674952 5.126289 6.110655 15 H 3.387531 4.282877 5.365136 6.331122 7.210351 16 H 2.144498 2.467350 4.616729 5.932036 6.602572 17 H 2.892327 3.007715 1.251640 2.178368 2.896183 18 B 4.046994 4.268806 1.846518 1.615073 2.313388 19 H 4.791827 4.774834 2.596526 2.397236 2.638350 20 H 4.301950 4.748913 2.565034 2.393103 3.283122 11 12 13 14 15 11 H 0.000000 12 H 3.033243 0.000000 13 H 2.212353 3.810499 0.000000 14 H 4.568577 5.533962 2.461737 0.000000 15 H 6.085045 5.852220 4.283071 2.477133 0.000000 16 H 6.085513 4.640594 4.949189 4.287413 2.479357 17 H 2.936739 1.744371 3.155982 4.989624 5.662705 18 B 2.320452 2.528280 3.113537 5.363270 6.537438 19 H 3.281057 2.853712 4.304309 6.515419 7.534157 20 H 2.647255 3.447924 2.683690 4.799518 6.227583 16 17 18 19 20 16 H 0.000000 17 H 4.907486 0.000000 18 B 6.115744 1.387974 0.000000 19 H 6.844826 1.953193 1.191949 0.000000 20 H 6.204840 1.967656 1.191486 2.096603 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0742697 1.0703116 0.9210826 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.5010159980 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000306 -0.000122 -0.000119 Rot= 1.000000 0.000086 -0.000025 -0.000033 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.384014943 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15991602D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 3.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-06 9.70D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.17D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-12 1.68D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.17D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001656220 -0.000064821 0.000635957 2 6 -0.000592623 -0.000015516 0.000676767 3 6 -0.000568369 -0.000263207 0.000185938 4 6 -0.000667360 -0.000536137 -0.000468828 5 6 -0.003414649 -0.002768647 0.000395515 6 6 -0.002521618 -0.001259146 0.000533787 7 1 -0.000178577 -0.000135460 0.000044051 8 6 -0.006401486 0.014641543 -0.006596358 9 6 0.010346968 0.009608254 0.003209788 10 1 -0.001028502 -0.001104554 0.000086129 11 1 -0.001010127 -0.000747068 -0.000397588 12 1 -0.000626247 -0.002765098 0.000133052 13 1 -0.000001042 -0.000029941 -0.000128628 14 1 -0.000026865 -0.000010614 0.000017674 15 1 -0.000028728 0.000008843 0.000090417 16 1 -0.000172265 0.000018512 0.000107509 17 1 -0.002421210 -0.004313290 -0.001839224 18 5 0.016354478 -0.013346363 0.005909926 19 1 -0.002712419 0.001586217 -0.000856387 20 1 -0.002673140 0.001496493 -0.001739498 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354478 RMS 0.004252814 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000242( 1) 3 C 2 0.003048( 2) 1 0.013862( 20) 4 C 3 0.004304( 3) 2 0.017330( 21) 1 0.021189( 38) 0 5 C 4 0.000325( 4) 3 0.013308( 22) 2 0.011271( 39) 0 6 C 1 -0.001066( 5) 2 0.005085( 23) 3 0.005876( 40) 0 7 H 6 -0.000044( 6) 1 -0.000366( 24) 2 -0.000241( 41) 0 8 C 5 0.009133( 7) 6 0.005251( 25) 1 0.006019( 42) 0 9 C 8 0.019965( 8) 5 0.003110( 26) 6 -0.003951( 43) 0 10 H 9 -0.000260( 9) 8 -0.000975( 27) 5 -0.002534( 44) 0 11 H 9 -0.000197( 10) 8 -0.001654( 28) 5 0.001822( 45) 0 12 H 8 -0.000017( 11) 5 -0.001179( 29) 6 -0.005184( 46) 0 13 H 4 -0.000066( 12) 5 -0.000225( 30) 6 -0.000053( 47) 0 14 H 3 0.000017( 13) 4 0.000055( 31) 5 -0.000019( 48) 0 15 H 2 0.000070( 14) 1 0.000130( 32) 6 -0.000016( 49) 0 16 H 1 0.000095( 15) 2 -0.000368( 33) 3 0.000032( 50) 0 17 H 8 -0.004550( 16) 2 -0.001518( 34) 3 -0.008672( 51) 0 18 B 9 -0.009337( 17) 2 0.031816( 35) 3 0.020438( 52) 0 19 H 18 -0.000873( 18) 1 -0.001123( 36) 2 -0.002840( 53) 0 20 H 18 -0.001165( 19) 19 0.002470( 37) 1 0.005852( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031816154 RMS 0.008182603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.39262 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362833 -0.089670 -0.278015 2 6 0 -2.359341 -0.088996 1.112222 3 6 0 -1.149463 -0.090140 1.800096 4 6 0 0.053086 -0.097887 1.104273 5 6 0 0.053076 -0.101994 -0.290476 6 6 0 -1.161219 -0.089635 -0.972639 7 1 0 -1.164931 -0.082557 -2.057340 8 6 0 1.307381 -0.049307 -1.098485 9 6 0 2.612433 -0.524583 -0.579829 10 1 0 3.208254 -1.088445 -1.287066 11 1 0 2.593050 -0.968934 0.407452 12 1 0 1.141229 -0.248296 -2.154149 13 1 0 0.988081 -0.089630 1.649662 14 1 0 -1.142275 -0.085090 2.883568 15 1 0 -3.295028 -0.086615 1.658194 16 1 0 -3.300297 -0.088137 -0.821129 17 1 0 1.418609 1.183623 -1.205069 18 5 0 2.703053 1.082017 -0.669616 19 1 0 3.300604 1.534704 -1.596330 20 1 0 2.527437 1.680679 0.345478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390241 0.000000 3 C 2.406411 1.391753 0.000000 4 C 2.783424 2.412457 1.389372 0.000000 5 C 2.415973 2.790607 2.411791 1.394755 0.000000 6 C 1.387940 2.404608 2.772760 2.405861 1.392843 7 H 2.144999 3.387149 3.857475 3.388156 2.146096 8 C 3.761020 4.281781 3.799938 2.535302 1.492961 9 C 5.003351 5.269850 4.472656 3.093303 2.610099 10 H 5.749152 6.144396 5.432944 4.081028 3.452741 11 H 5.079739 5.079092 4.088783 2.774113 2.773113 12 H 3.977875 4.790464 4.572564 3.438603 2.163043 13 H 3.865820 3.390292 2.142831 1.082466 2.153724 14 H 3.389010 2.149170 1.083507 2.143581 3.391711 15 H 2.148930 1.083328 2.150255 3.393644 3.873932 16 H 1.083427 2.150173 3.390710 3.866839 3.395129 17 H 4.096341 4.611106 4.153130 2.973211 2.086617 18 B 5.214345 5.493091 4.723909 3.400173 2.927115 19 H 6.037472 6.481330 5.829145 4.528243 3.863997 20 H 5.238093 5.253594 4.332587 3.140299 3.115256 6 7 8 9 10 6 C 0.000000 7 H 1.084731 0.000000 8 C 2.472135 2.651949 0.000000 9 C 3.818892 4.080062 1.482583 0.000000 10 H 4.493193 4.553008 2.174555 1.083110 0.000000 11 H 4.095407 4.580752 2.183233 1.082842 1.806696 12 H 2.592760 2.314133 1.087028 2.172387 2.393800 13 H 3.390568 4.286884 2.766928 2.792550 3.814600 14 H 3.856255 4.940961 4.675344 5.126997 6.109665 15 H 3.387392 4.282817 5.364964 6.332350 7.209084 16 H 2.144437 2.467395 4.616182 5.933725 6.601436 17 H 2.886299 3.000709 1.242517 2.175801 2.893414 18 B 4.049344 4.271218 1.847084 1.611657 2.312440 19 H 4.789086 4.771695 2.594201 2.397398 2.642931 20 H 4.298562 4.745115 2.562502 2.393032 3.285843 11 12 13 14 15 11 H 0.000000 12 H 3.031321 0.000000 13 H 2.211829 3.810198 0.000000 14 H 4.567820 5.533499 2.461902 0.000000 15 H 6.083774 5.851535 4.283118 2.477073 0.000000 16 H 6.084140 4.640016 4.949242 4.287406 2.479329 17 H 2.934798 1.740139 3.155316 4.988458 5.659518 18 B 2.319175 2.532363 3.113348 5.364121 6.539217 19 H 3.283896 2.855373 4.303799 6.514015 7.531465 20 H 2.651150 3.448283 2.684121 4.798606 6.224761 16 17 18 19 20 16 H 0.000000 17 H 4.902332 0.000000 18 B 6.118204 1.395288 0.000000 19 H 6.841524 1.954034 1.191970 0.000000 20 H 6.200981 1.969965 1.191493 2.095165 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0753307 1.0701090 0.9207848 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.5030455484 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000306 -0.000115 -0.000122 Rot= 1.000000 0.000086 -0.000025 -0.000034 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.384495269 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15809108D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 3.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-06 9.58D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.09D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-12 1.67D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.04D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001721079 -0.000072149 0.000661387 2 6 -0.000623026 -0.000014907 0.000707958 3 6 -0.000584625 -0.000270388 0.000201795 4 6 -0.000702937 -0.000564696 -0.000462923 5 6 -0.003359777 -0.002773246 0.000354507 6 6 -0.002601091 -0.001301846 0.000544843 7 1 -0.000186628 -0.000135604 0.000045195 8 6 -0.006500589 0.013726639 -0.006584575 9 6 0.010040280 0.009527066 0.003130198 10 1 -0.000995467 -0.001034421 0.000088620 11 1 -0.000990822 -0.000688778 -0.000387479 12 1 -0.000602344 -0.002740583 0.000144538 13 1 -0.000004272 -0.000026661 -0.000128120 14 1 -0.000027942 -0.000009030 0.000018887 15 1 -0.000030321 0.000010773 0.000094764 16 1 -0.000178659 0.000020974 0.000111544 17 1 -0.002236072 -0.003785516 -0.001897314 18 5 0.016436542 -0.012786887 0.005850382 19 1 -0.002567249 0.001498761 -0.000797205 20 1 -0.002563923 0.001420499 -0.001696999 ------------------------------------------------------------------- Cartesian Forces: Max 0.016436542 RMS 0.004148309 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000250( 1) 3 C 2 0.003187( 2) 1 0.014430( 20) 4 C 3 0.004492( 3) 2 0.018096( 21) 1 0.022620( 38) 0 5 C 4 0.000379( 4) 3 0.013916( 22) 2 0.012014( 39) 0 6 C 1 -0.001113( 5) 2 0.005252( 23) 3 0.006599( 40) 0 7 H 6 -0.000045( 6) 1 -0.000382( 24) 2 -0.000241( 41) 0 8 C 5 0.009326( 7) 6 0.005392( 25) 1 0.006215( 42) 0 9 C 8 0.019922( 8) 5 0.003445( 26) 6 -0.004833( 43) 0 10 H 9 -0.000269( 9) 8 -0.000945( 27) 5 -0.002398( 44) 0 11 H 9 -0.000206( 10) 8 -0.001638( 28) 5 0.001712( 45) 0 12 H 8 -0.000032( 11) 5 -0.001134( 29) 6 -0.005138( 46) 0 13 H 4 -0.000069( 12) 5 -0.000221( 30) 6 -0.000047( 47) 0 14 H 3 0.000019( 13) 4 0.000057( 31) 5 -0.000016( 48) 0 15 H 2 0.000074( 14) 1 0.000136( 32) 6 -0.000019( 49) 0 16 H 1 0.000098( 15) 2 -0.000381( 33) 3 0.000037( 50) 0 17 H 8 -0.003999( 16) 2 -0.001165( 34) 3 -0.008598( 51) 0 18 B 9 -0.008959( 17) 2 0.032747( 35) 3 0.021021( 52) 0 19 H 18 -0.000836( 18) 1 -0.000989( 36) 2 -0.002756( 53) 0 20 H 18 -0.001149( 19) 19 0.002372( 37) 1 0.005606( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032747462 RMS 0.008442613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.43241 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363098 -0.089681 -0.277913 2 6 0 -2.359438 -0.088998 1.112331 3 6 0 -1.149553 -0.090182 1.800128 4 6 0 0.052977 -0.097975 1.104203 5 6 0 0.052573 -0.102412 -0.290427 6 6 0 -1.161619 -0.089835 -0.972555 7 1 0 -1.165275 -0.082801 -2.057258 8 6 0 1.306394 -0.047298 -1.099478 9 6 0 2.613925 -0.523150 -0.579362 10 1 0 3.206498 -1.090245 -1.286907 11 1 0 2.591288 -0.970121 0.406769 12 1 0 1.140165 -0.253199 -2.153891 13 1 0 0.988070 -0.089675 1.649432 14 1 0 -1.142326 -0.085105 2.883603 15 1 0 -3.295084 -0.086594 1.658368 16 1 0 -3.300625 -0.088097 -0.820924 17 1 0 1.414756 1.177214 -1.208524 18 5 0 2.705764 1.079958 -0.668659 19 1 0 3.296133 1.537323 -1.597715 20 1 0 2.522929 1.683171 0.342477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390249 0.000000 3 C 2.406439 1.391721 0.000000 4 C 2.783475 2.412445 1.389407 0.000000 5 C 2.415737 2.790288 2.411571 1.394637 0.000000 6 C 1.387833 2.404480 2.772710 2.405875 1.392738 7 H 2.144970 3.387087 3.857425 3.388098 2.145980 8 C 3.760577 4.281607 3.800162 2.535711 1.493207 9 C 5.004950 5.271115 4.473612 3.094127 2.611710 10 H 5.748008 6.143165 5.431859 4.080037 3.451960 11 H 5.078376 5.077783 4.087742 2.773098 2.772016 12 H 3.977296 4.789821 4.572051 3.438205 2.162890 13 H 3.865875 3.390323 2.142928 1.082471 2.153687 14 H 3.389024 2.149135 1.083511 2.143637 3.391540 15 H 2.148905 1.083326 2.150212 3.393632 3.873610 16 H 1.083430 2.150188 3.390727 3.866893 3.394933 17 H 4.091850 4.608058 4.151380 2.971406 2.082279 18 B 5.216714 5.494966 4.725210 3.401153 2.929246 19 H 6.034561 6.478793 5.827370 4.526878 3.862437 20 H 5.234611 5.250787 4.330895 3.139008 3.113123 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 C 2.471640 2.650990 0.000000 9 C 3.820614 4.081719 1.485460 0.000000 10 H 4.492224 4.552008 2.175606 1.083217 0.000000 11 H 4.094111 4.579359 2.184338 1.082936 1.805949 12 H 2.592383 2.313747 1.087113 2.173473 2.392079 13 H 3.390572 4.286781 2.767604 2.792639 3.813745 14 H 3.856209 4.940915 4.675745 5.127712 6.108660 15 H 3.387247 4.282754 5.364779 6.333593 7.207810 16 H 2.144375 2.467442 4.615613 5.935446 6.600310 17 H 2.880764 2.994085 1.234125 2.173727 2.890995 18 B 4.051841 4.273775 1.847850 1.608218 2.311438 19 H 4.786441 4.768662 2.591974 2.397499 2.647404 20 H 4.295201 4.741332 2.560022 2.392890 3.288464 11 12 13 14 15 11 H 0.000000 12 H 3.029310 0.000000 13 H 2.211267 3.809874 0.000000 14 H 4.567037 5.533025 2.462069 0.000000 15 H 6.082474 5.850855 4.283164 2.477008 0.000000 16 H 6.082749 4.639469 4.949300 4.287398 2.479299 17 H 2.933333 1.736433 3.155151 4.987747 5.656754 18 B 2.317860 2.536597 3.113207 5.365047 6.541106 19 H 3.286646 2.857184 4.303283 6.512634 7.528833 20 H 2.654951 3.448683 2.684568 4.797730 6.221970 16 17 18 19 20 16 H 0.000000 17 H 4.897556 0.000000 18 B 6.120804 1.402717 0.000000 19 H 6.838319 1.954669 1.192000 0.000000 20 H 6.197150 1.972218 1.191507 2.093672 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0763156 1.0698812 0.9204679 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.5004743887 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000305 -0.000107 -0.000125 Rot= 1.000000 0.000086 -0.000026 -0.000034 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.384956506 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15790786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-06 9.47D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.01D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-12 1.68D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.91D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001785711 -0.000081275 0.000687721 2 6 -0.000654345 -0.000014216 0.000739682 3 6 -0.000600209 -0.000277986 0.000217494 4 6 -0.000737398 -0.000593315 -0.000457551 5 6 -0.003289339 -0.002756044 0.000305594 6 6 -0.002674443 -0.001343927 0.000554457 7 1 -0.000194977 -0.000135195 0.000046176 8 6 -0.006548439 0.012786476 -0.006542862 9 6 0.009671720 0.009394548 0.003032812 10 1 -0.000955492 -0.000958505 0.000091181 11 1 -0.000965516 -0.000625318 -0.000374240 12 1 -0.000575439 -0.002700353 0.000153873 13 1 -0.000007762 -0.000023041 -0.000127083 14 1 -0.000028795 -0.000007371 0.000020076 15 1 -0.000031961 0.000012980 0.000099231 16 1 -0.000184960 0.000023438 0.000115531 17 1 -0.002048913 -0.003292296 -0.001945947 18 5 0.016445837 -0.012147833 0.005758881 19 1 -0.002398196 0.001402090 -0.000732475 20 1 -0.002435662 0.001337141 -0.001642550 ------------------------------------------------------------------- Cartesian Forces: Max 0.016445837 RMS 0.004029006 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000261( 1) 3 C 2 0.003323( 2) 1 0.014985( 20) 4 C 3 0.004674( 3) 2 0.018848( 21) 1 0.024007( 38) 0 5 C 4 0.000429( 4) 3 0.014511( 22) 2 0.012735( 39) 0 6 C 1 -0.001153( 5) 2 0.005417( 23) 3 0.007323( 40) 0 7 H 6 -0.000046( 6) 1 -0.000400( 24) 2 -0.000240( 41) 0 8 C 5 0.009496( 7) 6 0.005535( 25) 1 0.006385( 42) 0 9 C 8 0.019795( 8) 5 0.003779( 26) 6 -0.005718( 43) 0 10 H 9 -0.000276( 9) 8 -0.000906( 27) 5 -0.002248( 44) 0 11 H 9 -0.000212( 10) 8 -0.001613( 28) 5 0.001591( 45) 0 12 H 8 -0.000045( 11) 5 -0.001084( 29) 6 -0.005062( 46) 0 13 H 4 -0.000071( 12) 5 -0.000216( 30) 6 -0.000041( 47) 0 14 H 3 0.000020( 13) 4 0.000059( 31) 5 -0.000013( 48) 0 15 H 2 0.000078( 14) 1 0.000143( 32) 6 -0.000023( 49) 0 16 H 1 0.000102( 15) 2 -0.000395( 33) 3 0.000041( 50) 0 17 H 8 -0.003481( 16) 2 -0.000804( 34) 3 -0.008490( 51) 0 18 B 9 -0.008522( 17) 2 0.033593( 35) 3 0.021539( 52) 0 19 H 18 -0.000789( 18) 1 -0.000842( 36) 2 -0.002658( 53) 0 20 H 18 -0.001125( 19) 19 0.002253( 37) 1 0.005323( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033592715 RMS 0.008690236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.47220 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363386 -0.089695 -0.277802 2 6 0 -2.359544 -0.089000 1.112451 3 6 0 -1.149649 -0.090226 1.800164 4 6 0 0.052858 -0.098071 1.104131 5 6 0 0.052059 -0.102845 -0.290383 6 6 0 -1.162047 -0.090051 -0.972467 7 1 0 -1.165650 -0.083055 -2.057170 8 6 0 1.305359 -0.045349 -1.100506 9 6 0 2.615420 -0.521677 -0.578892 10 1 0 3.204745 -1.091978 -1.286736 11 1 0 2.589499 -0.971238 0.406083 12 1 0 1.139106 -0.258233 -2.153606 13 1 0 0.988052 -0.089715 1.649195 14 1 0 -1.142381 -0.085117 2.883642 15 1 0 -3.295145 -0.086567 1.658559 16 1 0 -3.300979 -0.088050 -0.820703 17 1 0 1.411080 1.171407 -1.212216 18 5 0 2.708593 1.077924 -0.667677 19 1 0 3.291800 1.539871 -1.599036 20 1 0 2.518476 1.685613 0.339453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390258 0.000000 3 C 2.406470 1.391688 0.000000 4 C 2.783531 2.412433 1.389441 0.000000 5 C 2.415514 2.789976 2.411358 1.394523 0.000000 6 C 1.387723 2.404346 2.772659 2.405893 1.392644 7 H 2.144940 3.387022 3.857374 3.388040 2.145867 8 C 3.760119 4.281425 3.800390 2.536132 1.493441 9 C 5.006573 5.272392 4.474573 3.094953 2.613327 10 H 5.746877 6.141935 5.430764 4.079030 3.451163 11 H 5.076995 5.076448 4.086669 2.772046 2.770879 12 H 3.976744 4.789188 4.571534 3.437796 2.162734 13 H 3.865935 3.390353 2.143026 1.082475 2.153651 14 H 3.389041 2.149097 1.083514 2.143693 3.391376 15 H 2.148879 1.083324 2.150167 3.393619 3.873296 16 H 1.083432 2.150206 3.390747 3.866951 3.394749 17 H 4.087798 4.605464 4.150118 2.970152 2.078565 18 B 5.219224 5.496960 4.726610 3.402234 2.931507 19 H 6.031771 6.476347 5.825654 4.525562 3.860959 20 H 5.231185 5.248033 4.329252 3.137759 3.111027 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 C 2.471130 2.650003 0.000000 9 C 3.822363 4.083404 1.488365 0.000000 10 H 4.491268 4.551027 2.176644 1.083323 0.000000 11 H 4.092797 4.577950 2.185428 1.083029 1.805199 12 H 2.592041 2.313414 1.087189 2.174542 2.390284 13 H 3.390580 4.286679 2.768304 2.792721 3.812866 14 H 3.856162 4.940867 4.676157 5.128430 6.107644 15 H 3.387096 4.282687 5.364586 6.334848 7.206538 16 H 2.144310 2.467490 4.615026 5.937195 6.599204 17 H 2.875715 2.987835 1.226438 2.172112 2.888892 18 B 4.054493 4.276484 1.848823 1.604770 2.310384 19 H 4.783930 4.765777 2.589865 2.397533 2.651742 20 H 4.291895 4.737591 2.557609 2.392673 3.290967 11 12 13 14 15 11 H 0.000000 12 H 3.027214 0.000000 13 H 2.210665 3.809529 0.000000 14 H 4.566227 5.532542 2.462240 0.000000 15 H 6.081149 5.850185 4.283209 2.476938 0.000000 16 H 6.081344 4.638959 4.949362 4.287391 2.479270 17 H 2.932318 1.733221 3.155479 4.987491 5.654415 18 B 2.316508 2.540982 3.113123 5.366053 6.543110 19 H 3.289285 2.859164 4.302767 6.511294 7.526292 20 H 2.658635 3.449137 2.685034 4.796900 6.219233 16 17 18 19 20 16 H 0.000000 17 H 4.893160 0.000000 18 B 6.123550 1.410249 0.000000 19 H 6.835251 1.955122 1.192038 0.000000 20 H 6.193375 1.974440 1.191529 2.092131 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772230 1.0696266 0.9201305 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4931338200 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000303 -0.000100 -0.000127 Rot= 1.000000 0.000086 -0.000026 -0.000035 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.385397953 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15832662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-06 9.36D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.12D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-12 1.69D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.79D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001849596 -0.000092209 0.000715061 2 6 -0.000686526 -0.000013452 0.000771868 3 6 -0.000615086 -0.000286029 0.000232700 4 6 -0.000770288 -0.000621608 -0.000453464 5 6 -0.003205784 -0.002717294 0.000249476 6 6 -0.002740695 -0.001384950 0.000562657 7 1 -0.000203591 -0.000134337 0.000046993 8 6 -0.006543791 0.011842359 -0.006474226 9 6 0.009248529 0.009211930 0.002919837 10 1 -0.000909147 -0.000878444 0.000093904 11 1 -0.000934671 -0.000558092 -0.000358049 12 1 -0.000546194 -0.002646193 0.000160931 13 1 -0.000011477 -0.000019187 -0.000125546 14 1 -0.000029381 -0.000005674 0.000021218 15 1 -0.000033647 0.000015461 0.000103805 16 1 -0.000191111 0.000025847 0.000119446 17 1 -0.001865009 -0.002845079 -0.001984218 18 5 0.016386121 -0.011439409 0.005638203 19 1 -0.002207999 0.001298108 -0.000663525 20 1 -0.002290658 0.001248253 -0.001577072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016386121 RMS 0.003897483 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000275( 1) 3 C 2 0.003455( 2) 1 0.015521( 20) 4 C 3 0.004848( 3) 2 0.019577( 21) 1 0.025339( 38) 0 5 C 4 0.000476( 4) 3 0.015085( 22) 2 0.013428( 39) 0 6 C 1 -0.001186( 5) 2 0.005578( 23) 3 0.008040( 40) 0 7 H 6 -0.000047( 6) 1 -0.000417( 24) 2 -0.000239( 41) 0 8 C 5 0.009644( 7) 6 0.005680( 25) 1 0.006527( 42) 0 9 C 8 0.019590( 8) 5 0.004107( 26) 6 -0.006595( 43) 0 10 H 9 -0.000281( 9) 8 -0.000860( 27) 5 -0.002087( 44) 0 11 H 9 -0.000217( 10) 8 -0.001579( 28) 5 0.001459( 45) 0 12 H 8 -0.000057( 11) 5 -0.001029( 29) 6 -0.004960( 46) 0 13 H 4 -0.000074( 12) 5 -0.000209( 30) 6 -0.000034( 47) 0 14 H 3 0.000021( 13) 4 0.000060( 31) 5 -0.000010( 48) 0 15 H 2 0.000081( 14) 1 0.000149( 32) 6 -0.000027( 49) 0 16 H 1 0.000105( 15) 2 -0.000408( 33) 3 0.000045( 50) 0 17 H 8 -0.003010( 16) 2 -0.000447( 34) 3 -0.008351( 51) 0 18 B 9 -0.008033( 17) 2 0.034348( 35) 3 0.021991( 52) 0 19 H 18 -0.000733( 18) 1 -0.000685( 36) 2 -0.002547( 53) 0 20 H 18 -0.001091( 19) 19 0.002114( 37) 1 0.005010( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034348273 RMS 0.008923758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.51199 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363697 -0.089711 -0.277681 2 6 0 -2.359660 -0.089002 1.112581 3 6 0 -1.149752 -0.090275 1.800204 4 6 0 0.052728 -0.098176 1.104056 5 6 0 0.051536 -0.103291 -0.290347 6 6 0 -1.162506 -0.090284 -0.972373 7 1 0 -1.166060 -0.083319 -2.057077 8 6 0 1.304280 -0.043462 -1.101570 9 6 0 2.616914 -0.520168 -0.578419 10 1 0 3.203004 -1.093634 -1.286551 11 1 0 2.587690 -0.972273 0.405400 12 1 0 1.138056 -0.263391 -2.153297 13 1 0 0.988026 -0.089749 1.648949 14 1 0 -1.142439 -0.085126 2.883685 15 1 0 -3.295214 -0.086534 1.658769 16 1 0 -3.301362 -0.087997 -0.820464 17 1 0 1.407584 1.166156 -1.216151 18 5 0 2.711541 1.075925 -0.666672 19 1 0 3.287651 1.542330 -1.600282 20 1 0 2.514109 1.687992 0.336424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390268 0.000000 3 C 2.406505 1.391655 0.000000 4 C 2.783591 2.412421 1.389475 0.000000 5 C 2.415304 2.789673 2.411154 1.394413 0.000000 6 C 1.387609 2.404208 2.772606 2.405913 1.392561 7 H 2.144907 3.386952 3.857321 3.387983 2.145757 8 C 3.759653 4.281238 3.800626 2.536566 1.493664 9 C 5.008216 5.273678 4.475536 3.095779 2.614945 10 H 5.745767 6.140713 5.429666 4.078012 3.450356 11 H 5.075603 5.075091 4.085569 2.770956 2.769706 12 H 3.976226 4.788568 4.571017 3.437380 2.162577 13 H 3.865999 3.390382 2.143122 1.082479 2.153616 14 H 3.389060 2.149058 1.083518 2.143751 3.391221 15 H 2.148853 1.083322 2.150121 3.393605 3.872991 16 H 1.083435 2.150224 3.390771 3.867014 3.394581 17 H 4.084175 4.603319 4.149334 2.969433 2.075445 18 B 5.221883 5.499080 4.728116 3.403422 2.933905 19 H 6.029144 6.474025 5.824023 4.524316 3.859591 20 H 5.227844 5.245356 4.327675 3.136568 3.108988 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 C 2.470610 2.648992 0.000000 9 C 3.824136 4.085114 1.491290 0.000000 10 H 4.490334 4.550074 2.177667 1.083428 0.000000 11 H 4.091470 4.576534 2.186502 1.083121 1.804449 12 H 2.591742 2.313144 1.087257 2.175591 2.388423 13 H 3.390592 4.286578 2.769028 2.792795 3.811964 14 H 3.856113 4.940818 4.676583 5.129147 6.106621 15 H 3.386940 4.282618 5.364389 6.336111 7.205275 16 H 2.144245 2.467539 4.614427 5.938968 6.598130 17 H 2.871137 2.981943 1.219416 2.170915 2.887064 18 B 4.057306 4.279353 1.850013 1.601329 2.309279 19 H 4.781589 4.763081 2.587897 2.397497 2.655917 20 H 4.288673 4.733924 2.555279 2.392379 3.293337 11 12 13 14 15 11 H 0.000000 12 H 3.025042 0.000000 13 H 2.210020 3.809164 0.000000 14 H 4.565390 5.532053 2.462412 0.000000 15 H 6.079804 5.849530 4.283252 2.476865 0.000000 16 H 6.079935 4.638495 4.949429 4.287385 2.479241 17 H 2.931715 1.730460 3.156282 4.987682 5.652495 18 B 2.315123 2.545520 3.113101 5.367144 6.545234 19 H 3.291798 2.861331 4.302262 6.510013 7.523877 20 H 2.662177 3.449656 2.685520 4.796127 6.216573 16 17 18 19 20 16 H 0.000000 17 H 4.889134 0.000000 18 B 6.126448 1.417876 0.000000 19 H 6.832362 1.955433 1.192084 0.000000 20 H 6.189688 1.976664 1.191557 2.090553 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0780519 1.0693435 0.9197714 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4808965642 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000299 -0.000094 -0.000129 Rot= 1.000000 0.000086 -0.000025 -0.000035 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.385819216 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15874943D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-06 9.50D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.21D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-12 1.70D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.68D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001912124 -0.000104928 0.000743479 2 6 -0.000719498 -0.000012623 0.000804435 3 6 -0.000629190 -0.000294531 0.000247048 4 6 -0.000801209 -0.000649131 -0.000451397 5 6 -0.003111788 -0.002657879 0.000187056 6 6 -0.002799024 -0.001424406 0.000569483 7 1 -0.000212416 -0.000133157 0.000047647 8 6 -0.006487217 0.010911617 -0.006382147 9 6 0.008779185 0.008981962 0.002793834 10 1 -0.000857199 -0.000795969 0.000096875 11 1 -0.000898921 -0.000488614 -0.000339183 12 1 -0.000515296 -0.002580274 0.000165729 13 1 -0.000015378 -0.000015221 -0.000123562 14 1 -0.000029661 -0.000003978 0.000022287 15 1 -0.000035373 0.000018201 0.000108473 16 1 -0.000197052 0.000028134 0.000123267 17 1 -0.001688796 -0.002450208 -0.002011598 18 5 0.016262768 -0.010673796 0.005491909 19 1 -0.002000099 0.001188945 -0.000591819 20 1 -0.002131710 0.001155856 -0.001501816 ------------------------------------------------------------------- Cartesian Forces: Max 0.016262768 RMS 0.003756354 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000291( 1) 3 C 2 0.003582( 2) 1 0.016031( 20) 4 C 3 0.005013( 3) 2 0.020274( 21) 1 0.026604( 38) 0 5 C 4 0.000517( 4) 3 0.015632( 22) 2 0.014086( 39) 0 6 C 1 -0.001209( 5) 2 0.005736( 23) 3 0.008740( 40) 0 7 H 6 -0.000048( 6) 1 -0.000435( 24) 2 -0.000237( 41) 0 8 C 5 0.009770( 7) 6 0.005828( 25) 1 0.006639( 42) 0 9 C 8 0.019316( 8) 5 0.004422( 26) 6 -0.007449( 43) 0 10 H 9 -0.000284( 9) 8 -0.000807( 27) 5 -0.001918( 44) 0 11 H 9 -0.000220( 10) 8 -0.001537( 28) 5 0.001321( 45) 0 12 H 8 -0.000067( 11) 5 -0.000971( 29) 6 -0.004836( 46) 0 13 H 4 -0.000076( 12) 5 -0.000202( 30) 6 -0.000027( 47) 0 14 H 3 0.000022( 13) 4 0.000061( 31) 5 -0.000007( 48) 0 15 H 2 0.000085( 14) 1 0.000156( 32) 6 -0.000032( 49) 0 16 H 1 0.000108( 15) 2 -0.000421( 33) 3 0.000049( 50) 0 17 H 8 -0.002592( 16) 2 -0.000103( 34) 3 -0.008187( 51) 0 18 B 9 -0.007500( 17) 2 0.035012( 35) 3 0.022376( 52) 0 19 H 18 -0.000667( 18) 1 -0.000520( 36) 2 -0.002427( 53) 0 20 H 18 -0.001049( 19) 19 0.001958( 37) 1 0.004671( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035011682 RMS 0.009141468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.55178 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364036 -0.089731 -0.277549 2 6 0 -2.359789 -0.089004 1.112724 3 6 0 -1.149863 -0.090327 1.800248 4 6 0 0.052586 -0.098291 1.103978 5 6 0 0.051003 -0.103747 -0.290320 6 6 0 -1.162998 -0.090535 -0.972274 7 1 0 -1.166510 -0.083593 -2.056978 8 6 0 1.303160 -0.041639 -1.102671 9 6 0 2.618398 -0.518626 -0.577944 10 1 0 3.201288 -1.095202 -1.286350 11 1 0 2.585867 -0.973216 0.404722 12 1 0 1.137017 -0.268664 -2.152964 13 1 0 0.987990 -0.089776 1.648695 14 1 0 -1.142501 -0.085133 2.883732 15 1 0 -3.295289 -0.086493 1.658999 16 1 0 -3.301776 -0.087937 -0.820204 17 1 0 1.404265 1.161405 -1.220331 18 5 0 2.714610 1.073974 -0.665646 19 1 0 3.283738 1.544684 -1.601441 20 1 0 2.509863 1.690300 0.333405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390280 0.000000 3 C 2.406544 1.391622 0.000000 4 C 2.783657 2.412408 1.389510 0.000000 5 C 2.415113 2.789384 2.410961 1.394309 0.000000 6 C 1.387492 2.404064 2.772552 2.405935 1.392491 7 H 2.144871 3.386879 3.857267 3.387927 2.145652 8 C 3.759183 4.281052 3.800872 2.537015 1.493877 9 C 5.009873 5.274967 4.476497 3.096601 2.616557 10 H 5.744691 6.139508 5.428570 4.076987 3.449544 11 H 5.074207 5.073717 4.084442 2.769832 2.768501 12 H 3.975747 4.787969 4.570504 3.436959 2.162422 13 H 3.866069 3.390411 2.143218 1.082483 2.153583 14 H 3.389080 2.149017 1.083522 2.143812 3.391077 15 H 2.148828 1.083320 2.150074 3.393590 3.872700 16 H 1.083437 2.150245 3.390797 3.867083 3.394430 17 H 4.080964 4.601605 4.149011 2.969222 2.072884 18 B 5.224698 5.501331 4.729733 3.404724 2.936443 19 H 6.026719 6.471864 5.822505 4.523163 3.858360 20 H 5.224620 5.242782 4.326182 3.135450 3.107029 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 C 2.470086 2.647967 0.000000 9 C 3.825926 4.086847 1.494224 0.000000 10 H 4.489431 4.549162 2.178675 1.083530 0.000000 11 H 4.090138 4.575121 2.187558 1.083210 1.803704 12 H 2.591491 2.312942 1.087317 2.176616 2.386504 13 H 3.390608 4.286481 2.769777 2.792860 3.811044 14 H 3.856064 4.940768 4.677024 5.129861 6.105597 15 H 3.386779 4.282544 5.364192 6.337377 7.204032 16 H 2.144180 2.467588 4.613823 5.940761 6.597099 17 H 2.867006 2.976387 1.213005 2.170088 2.885468 18 B 4.060288 4.282389 1.851425 1.597912 2.308127 19 H 4.779461 4.760620 2.586094 2.397388 2.659902 20 H 4.285565 4.730364 2.553049 2.392005 3.295556 11 12 13 14 15 11 H 0.000000 12 H 3.022800 0.000000 13 H 2.209332 3.808782 0.000000 14 H 4.564527 5.531563 2.462585 0.000000 15 H 6.078444 5.848896 4.283292 2.476786 0.000000 16 H 6.078529 4.638081 4.949501 4.287379 2.479212 17 H 2.931482 1.728098 3.157538 4.988306 5.650981 18 B 2.313710 2.550213 3.113151 5.368325 6.547483 19 H 3.294167 2.863707 4.301779 6.508814 7.521622 20 H 2.665554 3.450257 2.686029 4.795423 6.214014 16 17 18 19 20 16 H 0.000000 17 H 4.885466 0.000000 18 B 6.129504 1.425595 0.000000 19 H 6.829698 1.955650 1.192135 0.000000 20 H 6.186120 1.978932 1.191588 2.088951 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0788011 1.0690300 0.9193892 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4636608900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000294 -0.000089 -0.000130 Rot= 1.000000 0.000085 -0.000025 -0.000034 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.386220162 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15917297D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-06 9.70D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-09 4.29D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-12 1.70D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.59D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001972611 -0.000119375 0.000773006 2 6 -0.000753168 -0.000011739 0.000837295 3 6 -0.000642421 -0.000303492 0.000260152 4 6 -0.000829845 -0.000675397 -0.000452021 5 6 -0.003010050 -0.002579216 0.000119365 6 6 -0.002848803 -0.001461729 0.000574968 7 1 -0.000221379 -0.000131793 0.000048145 8 6 -0.006380974 0.010007105 -0.006270282 9 6 0.008272893 0.008708863 0.002657563 10 1 -0.000800587 -0.000712807 0.000100169 11 1 -0.000859048 -0.000418415 -0.000318016 12 1 -0.000483409 -0.002504954 0.000168416 13 1 -0.000019419 -0.000011276 -0.000121205 14 1 -0.000029596 -0.000002333 0.000023258 15 1 -0.000037137 0.000021181 0.000113217 16 1 -0.000202715 0.000030225 0.000126970 17 1 -0.001523611 -0.002109185 -0.002027906 18 5 0.016082288 -0.009864567 0.005324071 19 1 -0.001778455 0.001076848 -0.000518863 20 1 -0.001961954 0.001062056 -0.001418303 ------------------------------------------------------------------- Cartesian Forces: Max 0.016082288 RMS 0.003608214 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000310( 1) 3 C 2 0.003701( 2) 1 0.016509( 20) 4 C 3 0.005167( 3) 2 0.020931( 21) 1 0.027791( 38) 0 5 C 4 0.000552( 4) 3 0.016146( 22) 2 0.014704( 39) 0 6 C 1 -0.001222( 5) 2 0.005890( 23) 3 0.009416( 40) 0 7 H 6 -0.000048( 6) 1 -0.000454( 24) 2 -0.000234( 41) 0 8 C 5 0.009874( 7) 6 0.005978( 25) 1 0.006720( 42) 0 9 C 8 0.018983( 8) 5 0.004719( 26) 6 -0.008268( 43) 0 10 H 9 -0.000284( 9) 8 -0.000747( 27) 5 -0.001746( 44) 0 11 H 9 -0.000220( 10) 8 -0.001487( 28) 5 0.001178( 45) 0 12 H 8 -0.000074( 11) 5 -0.000911( 29) 6 -0.004695( 46) 0 13 H 4 -0.000078( 12) 5 -0.000193( 30) 6 -0.000020( 47) 0 14 H 3 0.000023( 13) 4 0.000061( 31) 5 -0.000005( 48) 0 15 H 2 0.000089( 14) 1 0.000162( 32) 6 -0.000037( 49) 0 16 H 1 0.000111( 15) 2 -0.000433( 33) 3 0.000053( 50) 0 17 H 8 -0.002230( 16) 2 0.000218( 34) 3 -0.008003( 51) 0 18 B 9 -0.006930( 17) 2 0.035581( 35) 3 0.022695( 52) 0 19 H 18 -0.000594( 18) 1 -0.000351( 36) 2 -0.002300( 53) 0 20 H 18 -0.001000( 19) 19 0.001787( 37) 1 0.004316( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035581340 RMS 0.009341666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.59157 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364403 -0.089754 -0.277405 2 6 0 -2.359930 -0.089006 1.112881 3 6 0 -1.149982 -0.090383 1.800296 4 6 0 0.052431 -0.098417 1.103895 5 6 0 0.050460 -0.104211 -0.290305 6 6 0 -1.163524 -0.090807 -0.972168 7 1 0 -1.167003 -0.083880 -2.056872 8 6 0 1.302004 -0.039882 -1.103808 9 6 0 2.619866 -0.517056 -0.577470 10 1 0 3.199608 -1.096672 -1.286130 11 1 0 2.584039 -0.974057 0.404058 12 1 0 1.135994 -0.274045 -2.152610 13 1 0 0.987943 -0.089797 1.648433 14 1 0 -1.142565 -0.085136 2.883783 15 1 0 -3.295372 -0.086443 1.659251 16 1 0 -3.302225 -0.087869 -0.819923 17 1 0 1.401116 1.157092 -1.224757 18 5 0 2.717801 1.072084 -0.664601 19 1 0 3.280111 1.546917 -1.602501 20 1 0 2.505769 1.692525 0.330416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390293 0.000000 3 C 2.406587 1.391588 0.000000 4 C 2.783729 2.412396 1.389546 0.000000 5 C 2.414941 2.789111 2.410781 1.394213 0.000000 6 C 1.387374 2.403917 2.772497 2.405959 1.392435 7 H 2.144832 3.386803 3.857212 3.387872 2.145551 8 C 3.758719 4.280874 3.801132 2.537481 1.494084 9 C 5.011542 5.276256 4.477452 3.097413 2.618157 10 H 5.743660 6.138331 5.427484 4.075960 3.448736 11 H 5.072815 5.072334 4.083292 2.768673 2.767271 12 H 3.975315 4.787395 4.569998 3.436535 2.162269 13 H 3.866144 3.390438 2.143311 1.082487 2.153552 14 H 3.389103 2.148974 1.083525 2.143874 3.390945 15 H 2.148802 1.083318 2.150025 3.393575 3.872425 16 H 1.083439 2.150268 3.390827 3.867157 3.394298 17 H 4.078141 4.600302 4.149126 2.969490 2.070835 18 B 5.227674 5.503719 4.731468 3.406148 2.939128 19 H 6.024542 6.469900 5.821126 4.522126 3.857296 20 H 5.221545 5.240337 4.324792 3.134424 3.105172 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 C 2.469565 2.646934 0.000000 9 C 3.827729 4.088599 1.497159 0.000000 10 H 4.488570 4.548306 2.179667 1.083631 0.000000 11 H 4.088808 4.573719 2.188596 1.083296 1.802968 12 H 2.591293 2.312817 1.087372 2.177612 2.384535 13 H 3.390628 4.286387 2.770552 2.792914 3.810108 14 H 3.856012 4.940716 4.677483 5.130567 6.104576 15 H 3.386615 4.282468 5.364003 6.338642 7.202819 16 H 2.144115 2.467637 4.613222 5.942570 6.596125 17 H 2.863290 2.971138 1.207145 2.169585 2.884058 18 B 4.063446 4.285600 1.853066 1.594537 2.306933 19 H 4.777589 4.758443 2.584480 2.397206 2.663669 20 H 4.282605 4.726945 2.550938 2.391552 3.297613 11 12 13 14 15 11 H 0.000000 12 H 3.020497 0.000000 13 H 2.208599 3.808385 0.000000 14 H 4.563638 5.531074 2.462757 0.000000 15 H 6.077074 5.848289 4.283329 2.476703 0.000000 16 H 6.077134 4.637726 4.949578 4.287375 2.479184 17 H 2.931576 1.726081 3.159219 4.989343 5.649857 18 B 2.312276 2.555063 3.113279 5.369601 6.549864 19 H 3.296377 2.866315 4.301330 6.507719 7.519566 20 H 2.668746 3.450956 2.686566 4.794800 6.211583 16 17 18 19 20 16 H 0.000000 17 H 4.882134 0.000000 18 B 6.132725 1.433408 0.000000 19 H 6.827306 1.955832 1.192189 0.000000 20 H 6.182708 1.981289 1.191622 2.087337 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0794696 1.0686844 0.9189826 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4413345591 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000288 -0.000085 -0.000131 Rot= 1.000000 0.000085 -0.000025 -0.000034 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.386600890 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15959392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 3.97D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-06 9.88D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 4.37D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-12 1.70D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.50D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002030309 -0.000135468 0.000803616 2 6 -0.000787406 -0.000010808 0.000870347 3 6 -0.000654632 -0.000312898 0.000271623 4 6 -0.000855968 -0.000699892 -0.000455901 5 6 -0.002903103 -0.002483143 0.000047493 6 6 -0.002889625 -0.001496318 0.000579137 7 1 -0.000230390 -0.000130385 0.000048490 8 6 -0.006228744 0.009137474 -0.006142196 9 6 0.007739118 0.008398163 0.002513843 10 1 -0.000740389 -0.000630593 0.000103841 11 1 -0.000815939 -0.000348964 -0.000294995 12 1 -0.000451142 -0.002422585 0.000169235 13 1 -0.000023548 -0.000007486 -0.000118569 14 1 -0.000029153 -0.000000788 0.000024099 15 1 -0.000038933 0.000024373 0.000118014 16 1 -0.000208027 0.000032043 0.000130532 17 1 -0.001371601 -0.001819632 -0.002033236 18 5 0.015851841 -0.009026092 0.005139005 19 1 -0.001547356 0.000964068 -0.000446117 20 1 -0.001784694 0.000968930 -0.001328260 ------------------------------------------------------------------- Cartesian Forces: Max 0.015851841 RMS 0.003455602 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000331( 1) 3 C 2 0.003812( 2) 1 0.016950( 20) 4 C 3 0.005307( 3) 2 0.021539( 21) 1 0.028891( 38) 0 5 C 4 0.000580( 4) 3 0.016619( 22) 2 0.015276( 39) 0 6 C 1 -0.001225( 5) 2 0.006037( 23) 3 0.010061( 40) 0 7 H 6 -0.000049( 6) 1 -0.000472( 24) 2 -0.000232( 41) 0 8 C 5 0.009956( 7) 6 0.006133( 25) 1 0.006770( 42) 0 9 C 8 0.018600( 8) 5 0.004995( 26) 6 -0.009041( 43) 0 10 H 9 -0.000282( 9) 8 -0.000681( 27) 5 -0.001572( 44) 0 11 H 9 -0.000218( 10) 8 -0.001431( 28) 5 0.001035( 45) 0 12 H 8 -0.000080( 11) 5 -0.000849( 29) 6 -0.004540( 46) 0 13 H 4 -0.000081( 12) 5 -0.000184( 30) 6 -0.000013( 47) 0 14 H 3 0.000024( 13) 4 0.000060( 31) 5 -0.000002( 48) 0 15 H 2 0.000093( 14) 1 0.000169( 32) 6 -0.000043( 49) 0 16 H 1 0.000114( 15) 2 -0.000445( 33) 3 0.000056( 50) 0 17 H 8 -0.001920( 16) 2 0.000509( 34) 3 -0.007803( 51) 0 18 B 9 -0.006332( 17) 2 0.036056( 35) 3 0.022948( 52) 0 19 H 18 -0.000515( 18) 1 -0.000181( 36) 2 -0.002169( 53) 0 20 H 18 -0.000945( 19) 19 0.001604( 37) 1 0.003950( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036056169 RMS 0.009522662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.63136 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364801 -0.089782 -0.277246 2 6 0 -2.360086 -0.089008 1.113052 3 6 0 -1.150110 -0.090445 1.800350 4 6 0 0.052263 -0.098555 1.103806 5 6 0 0.049909 -0.104681 -0.290303 6 6 0 -1.164086 -0.091099 -0.972055 7 1 0 -1.167544 -0.084179 -2.056760 8 6 0 1.300817 -0.038193 -1.104982 9 6 0 2.621309 -0.515462 -0.576999 10 1 0 3.197977 -1.098037 -1.285890 11 1 0 2.582211 -0.974786 0.403411 12 1 0 1.134988 -0.279527 -2.152237 13 1 0 0.987884 -0.089810 1.648163 14 1 0 -1.142631 -0.085136 2.883840 15 1 0 -3.295464 -0.086383 1.659528 16 1 0 -3.302710 -0.087793 -0.819618 17 1 0 1.398128 1.153157 -1.229428 18 5 0 2.721115 1.070269 -0.663539 19 1 0 3.276824 1.549014 -1.603453 20 1 0 2.501864 1.694661 0.327474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390306 0.000000 3 C 2.406632 1.391554 0.000000 4 C 2.783807 2.412386 1.389583 0.000000 5 C 2.414791 2.788858 2.410618 1.394124 0.000000 6 C 1.387255 2.403766 2.772441 2.405984 1.392392 7 H 2.144790 3.386722 3.857155 3.387819 2.145457 8 C 3.758266 4.280709 3.801411 2.537966 1.494287 9 C 5.013217 5.277540 4.478395 3.098211 2.619739 10 H 5.742685 6.137192 5.426415 4.074938 3.447938 11 H 5.071435 5.070946 4.082122 2.767484 2.766021 12 H 3.974936 4.786852 4.569504 3.436111 2.162120 13 H 3.866225 3.390463 2.143403 1.082491 2.153525 14 H 3.389127 2.148930 1.083529 2.143939 3.390828 15 H 2.148776 1.083317 2.149975 3.393560 3.872170 16 H 1.083441 2.150293 3.390860 3.867237 3.394188 17 H 4.075681 4.599386 4.149652 2.970204 2.069252 18 B 5.230820 5.506251 4.733327 3.407701 2.941964 19 H 6.022658 6.468173 5.819917 4.521230 3.856429 20 H 5.218654 5.238049 4.323526 3.133505 3.103443 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 C 2.469052 2.645904 0.000000 9 C 3.829539 4.090368 1.500083 0.000000 10 H 4.487762 4.547519 2.180644 1.083728 0.000000 11 H 4.087487 4.572339 2.189617 1.083379 1.802247 12 H 2.591153 2.312776 1.087421 2.178576 2.382528 13 H 3.390652 4.286299 2.771353 2.792956 3.809160 14 H 3.855959 4.940663 4.677963 5.131260 6.103564 15 H 3.386447 4.282388 5.363827 6.339902 7.201646 16 H 2.144052 2.467684 4.612630 5.944389 6.595220 17 H 2.859957 2.966168 1.201778 2.169360 2.882797 18 B 4.066786 4.288996 1.854941 1.591224 2.305704 19 H 4.776015 4.756597 2.583080 2.396950 2.667197 20 H 4.279825 4.723706 2.548965 2.391021 3.299496 11 12 13 14 15 11 H 0.000000 12 H 3.018141 0.000000 13 H 2.207821 3.807975 0.000000 14 H 4.562724 5.530588 2.462927 0.000000 15 H 6.075702 5.847714 4.283364 2.476616 0.000000 16 H 6.075759 4.637434 4.949661 4.287371 2.479158 17 H 2.931954 1.724356 3.161297 4.990771 5.649100 18 B 2.310828 2.560073 3.113493 5.370976 6.552381 19 H 3.298417 2.869179 4.300930 6.506752 7.517748 20 H 2.671735 3.451773 2.687134 4.794270 6.209307 16 17 18 19 20 16 H 0.000000 17 H 4.879116 0.000000 18 B 6.136117 1.441317 0.000000 19 H 6.825232 1.956041 1.192245 0.000000 20 H 6.179485 1.983785 1.191655 2.085727 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0800556 1.0683048 0.9185505 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4138241390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000281 -0.000082 -0.000131 Rot= 1.000000 0.000085 -0.000024 -0.000033 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.386961715 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16000872D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 4.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-06 1.00D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-09 4.44D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-12 1.69D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.43D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002084425 -0.000153105 0.000835220 2 6 -0.000822040 -0.000009836 0.000903469 3 6 -0.000665639 -0.000322715 0.000281082 4 6 -0.000879439 -0.000722086 -0.000463465 5 6 -0.002793191 -0.002371801 -0.000027483 6 6 -0.002921305 -0.001527550 0.000581988 7 1 -0.000239344 -0.000129066 0.000048690 8 6 -0.006035344 0.008307982 -0.006001181 9 6 0.007187220 0.008056487 0.002365441 10 1 -0.000677779 -0.000550801 0.000107923 11 1 -0.000770554 -0.000281601 -0.000270627 12 1 -0.000419030 -0.002335356 0.000168482 13 1 -0.000027709 -0.000003980 -0.000115762 14 1 -0.000028301 0.000000599 0.000024780 15 1 -0.000040753 0.000027741 0.000122837 16 1 -0.000212913 0.000033505 0.000133928 17 1 -0.001233786 -0.001576609 -0.002027889 18 5 0.015578826 -0.008173008 0.004941043 19 1 -0.001311240 0.000852768 -0.000374917 20 1 -0.001603257 0.000878433 -0.001233560 ------------------------------------------------------------------- Cartesian Forces: Max 0.015578826 RMS 0.003300969 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000354( 1) 3 C 2 0.003912( 2) 1 0.017348( 20) 4 C 3 0.005432( 3) 2 0.022091( 21) 1 0.029897( 38) 0 5 C 4 0.000599( 4) 3 0.017047( 22) 2 0.015800( 39) 0 6 C 1 -0.001218( 5) 2 0.006179( 23) 3 0.010667( 40) 0 7 H 6 -0.000049( 6) 1 -0.000491( 24) 2 -0.000230( 41) 0 8 C 5 0.010018( 7) 6 0.006290( 25) 1 0.006790( 42) 0 9 C 8 0.018176( 8) 5 0.005244( 26) 6 -0.009758( 43) 0 10 H 9 -0.000277( 9) 8 -0.000611( 27) 5 -0.001401( 44) 0 11 H 9 -0.000214( 10) 8 -0.001370( 28) 5 0.000893( 45) 0 12 H 8 -0.000085( 11) 5 -0.000788( 29) 6 -0.004376( 46) 0 13 H 4 -0.000083( 12) 5 -0.000175( 30) 6 -0.000007( 47) 0 14 H 3 0.000025( 13) 4 0.000058( 31) 5 0.000001( 48) 0 15 H 2 0.000097( 14) 1 0.000175( 32) 6 -0.000049( 49) 0 16 H 1 0.000117( 15) 2 -0.000456( 33) 3 0.000059( 50) 0 17 H 8 -0.001660( 16) 2 0.000765( 34) 3 -0.007590( 51) 0 18 B 9 -0.005718( 17) 2 0.036435( 35) 3 0.023137( 52) 0 19 H 18 -0.000430( 18) 1 -0.000013( 36) 2 -0.002038( 53) 0 20 H 18 -0.000884( 19) 19 0.001413( 37) 1 0.003581( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036435392 RMS 0.009682776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.67115 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365232 -0.089816 -0.277072 2 6 0 -2.360257 -0.089010 1.113240 3 6 0 -1.150247 -0.090512 1.800408 4 6 0 0.052081 -0.098705 1.103710 5 6 0 0.049349 -0.105154 -0.290317 6 6 0 -1.164686 -0.091414 -0.971936 7 1 0 -1.168138 -0.084491 -2.056642 8 6 0 1.299607 -0.036574 -1.106192 9 6 0 2.622721 -0.513850 -0.576531 10 1 0 3.196407 -1.099288 -1.285625 11 1 0 2.580392 -0.975396 0.402787 12 1 0 1.134002 -0.285105 -2.151847 13 1 0 0.987811 -0.089816 1.647885 14 1 0 -1.142698 -0.085134 2.883901 15 1 0 -3.295565 -0.086312 1.659833 16 1 0 -3.303234 -0.087710 -0.819288 17 1 0 1.395288 1.149542 -1.234339 18 5 0 2.724552 1.068541 -0.662461 19 1 0 3.273925 1.550963 -1.604289 20 1 0 2.498180 1.696703 0.324599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390321 0.000000 3 C 2.406681 1.391520 0.000000 4 C 2.783890 2.412377 1.389622 0.000000 5 C 2.414667 2.788626 2.410472 1.394044 0.000000 6 C 1.387137 2.403613 2.772382 2.406010 1.392364 7 H 2.144745 3.386639 3.857096 3.387766 2.145369 8 C 3.757835 4.280565 3.801713 2.538474 1.494490 9 C 5.014893 5.278815 4.479323 3.098990 2.621295 10 H 5.741781 6.136101 5.425369 4.073926 3.447161 11 H 5.070075 5.069560 4.080935 2.766267 2.764759 12 H 3.974615 4.786345 4.569024 3.435687 2.161978 13 H 3.866311 3.390488 2.143491 1.082495 2.153502 14 H 3.389153 2.148884 1.083532 2.144006 3.390728 15 H 2.148752 1.083315 2.149923 3.393547 3.871937 16 H 1.083444 2.150320 3.390895 3.867322 3.394102 17 H 4.073558 4.598833 4.150563 2.971329 2.068089 18 B 5.234140 5.508932 4.735314 3.409388 2.944955 19 H 6.021109 6.466722 5.818909 4.520502 3.855792 20 H 5.215978 5.235946 4.322402 3.132714 3.101867 6 7 8 9 10 6 C 0.000000 7 H 1.084733 0.000000 8 C 2.468557 2.644885 0.000000 9 C 3.831350 4.092149 1.502985 0.000000 10 H 4.487020 4.546816 2.181607 1.083822 0.000000 11 H 4.086184 4.570993 2.190620 1.083457 1.801544 12 H 2.591076 2.312825 1.087468 2.179501 2.380493 13 H 3.390680 4.286218 2.772182 2.792984 3.808203 14 H 3.855905 4.940608 4.678467 5.131935 6.102564 15 H 3.386278 4.282305 5.363672 6.341153 7.200524 16 H 2.143992 2.467729 4.612057 5.946214 6.594399 17 H 2.856973 2.961447 1.196849 2.169373 2.881649 18 B 4.070313 4.292582 1.857053 1.587991 2.304445 19 H 4.774782 4.755130 2.581919 2.396624 2.670466 20 H 4.277260 4.720683 2.547153 2.390416 3.301198 11 12 13 14 15 11 H 0.000000 12 H 3.015742 0.000000 13 H 2.206997 3.807554 0.000000 14 H 4.561786 5.530109 2.463093 0.000000 15 H 6.074332 5.847178 4.283394 2.476525 0.000000 16 H 6.074414 4.637213 4.949749 4.287369 2.479134 17 H 2.932579 1.722877 3.163742 4.992564 5.648687 18 B 2.309376 2.565244 3.113802 5.372455 6.555040 19 H 3.300278 2.872322 4.300594 6.505937 7.516207 20 H 2.674506 3.452727 2.687740 4.793846 6.207211 16 17 18 19 20 16 H 0.000000 17 H 4.876388 0.000000 18 B 6.139684 1.449328 0.000000 19 H 6.823525 1.956343 1.192301 0.000000 20 H 6.176488 1.986466 1.191688 2.084138 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0805572 1.0678894 0.9180916 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.3810335712 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000272 -0.000079 -0.000130 Rot= 1.000000 0.000085 -0.000024 -0.000032 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.387303157 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16041375D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 4.04D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-09 4.51D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-12 1.68D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.37D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002134143 -0.000172163 0.000867654 2 6 -0.000856840 -0.000008828 0.000936516 3 6 -0.000675220 -0.000332887 0.000288174 4 6 -0.000900192 -0.000741456 -0.000474989 5 6 -0.002682202 -0.002247543 -0.000104528 6 6 -0.002943861 -0.001554803 0.000583500 7 1 -0.000248124 -0.000127953 0.000048749 8 6 -0.005806426 0.007521517 -0.005850159 9 6 0.006626216 0.007691274 0.002215008 10 1 -0.000613987 -0.000474705 0.000112419 11 1 -0.000723881 -0.000217491 -0.000245456 12 1 -0.000387517 -0.002245181 0.000166464 13 1 -0.000031842 -0.000000879 -0.000112899 14 1 -0.000027018 0.000001774 0.000025274 15 1 -0.000042587 0.000031239 0.000127653 16 1 -0.000217297 0.000034530 0.000137134 17 1 -0.001110243 -0.001373928 -0.002012302 18 5 0.015270588 -0.007319771 0.004734379 19 1 -0.001074543 0.000744939 -0.000306432 20 1 -0.001420880 0.000792314 -0.001136158 ------------------------------------------------------------------- Cartesian Forces: Max 0.015270588 RMS 0.003146658 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000379( 1) 3 C 2 0.004000( 2) 1 0.017699( 20) 4 C 3 0.005540( 3) 2 0.022582( 21) 1 0.030801( 38) 0 5 C 4 0.000609( 4) 3 0.017425( 22) 2 0.016269( 39) 0 6 C 1 -0.001199( 5) 2 0.006314( 23) 3 0.011228( 40) 0 7 H 6 -0.000049( 6) 1 -0.000509( 24) 2 -0.000228( 41) 0 8 C 5 0.010058( 7) 6 0.006451( 25) 1 0.006780( 42) 0 9 C 8 0.017717( 8) 5 0.005464( 26) 6 -0.010412( 43) 0 10 H 9 -0.000271( 9) 8 -0.000537( 27) 5 -0.001234( 44) 0 11 H 9 -0.000209( 10) 8 -0.001305( 28) 5 0.000756( 45) 0 12 H 8 -0.000088( 11) 5 -0.000728( 29) 6 -0.004206( 46) 0 13 H 4 -0.000085( 12) 5 -0.000166( 30) 6 -0.000001( 47) 0 14 H 3 0.000025( 13) 4 0.000056( 31) 5 0.000003( 48) 0 15 H 2 0.000101( 14) 1 0.000182( 32) 6 -0.000055( 49) 0 16 H 1 0.000119( 15) 2 -0.000467( 33) 3 0.000061( 50) 0 17 H 8 -0.001441( 16) 2 0.000984( 34) 3 -0.007366( 51) 0 18 B 9 -0.005096( 17) 2 0.036718( 35) 3 0.023262( 52) 0 19 H 18 -0.000343( 18) 1 0.000148( 36) 2 -0.001909( 53) 0 20 H 18 -0.000818( 19) 19 0.001215( 37) 1 0.003216( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036718487 RMS 0.009820368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.71094 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365699 -0.089855 -0.276881 2 6 0 -2.360446 -0.089012 1.113447 3 6 0 -1.150394 -0.090585 1.800471 4 6 0 0.051885 -0.098867 1.103606 5 6 0 0.048781 -0.105626 -0.290348 6 6 0 -1.165325 -0.091753 -0.971810 7 1 0 -1.168788 -0.084820 -2.056516 8 6 0 1.298379 -0.035026 -1.107439 9 6 0 2.624092 -0.512225 -0.576068 10 1 0 3.194911 -1.100422 -1.285333 11 1 0 2.578588 -0.975881 0.402193 12 1 0 1.133040 -0.290772 -2.151440 13 1 0 0.987724 -0.089815 1.647598 14 1 0 -1.142766 -0.085128 2.883966 15 1 0 -3.295677 -0.086227 1.660169 16 1 0 -3.303799 -0.087621 -0.818931 17 1 0 1.392583 1.146199 -1.239483 18 5 0 2.728113 1.066913 -0.661371 19 1 0 3.271464 1.552754 -1.605000 20 1 0 2.494750 1.698648 0.321810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390337 0.000000 3 C 2.406732 1.391486 0.000000 4 C 2.783978 2.412371 1.389663 0.000000 5 C 2.414569 2.788421 2.410346 1.393973 0.000000 6 C 1.387021 2.403460 2.772321 2.406034 1.392349 7 H 2.144697 3.386551 3.857035 3.387714 2.145287 8 C 3.757433 4.280450 3.802041 2.539004 1.494697 9 C 5.016565 5.280075 4.480230 3.099745 2.622820 10 H 5.740958 6.135070 5.424355 4.072929 3.446411 11 H 5.068743 5.068184 4.079735 2.765025 2.763491 12 H 3.974357 4.785879 4.568561 3.435265 2.161842 13 H 3.866401 3.390511 2.143576 1.082499 2.153485 14 H 3.389180 2.148837 1.083536 2.144076 3.390645 15 H 2.148728 1.083314 2.149871 3.393537 3.871730 16 H 1.083446 2.150349 3.390933 3.867413 3.394041 17 H 4.071746 4.598614 4.151829 2.972831 2.067299 18 B 5.237639 5.511767 4.737434 3.411214 2.948105 19 H 6.019939 6.465583 5.818129 4.519965 3.855414 20 H 5.213553 5.234057 4.321442 3.132069 3.100468 6 7 8 9 10 6 C 0.000000 7 H 1.084734 0.000000 8 C 2.468086 2.643888 0.000000 9 C 3.833156 4.093940 1.505852 0.000000 10 H 4.486353 4.546212 2.182555 1.083912 0.000000 11 H 4.084905 4.569691 2.191605 1.083532 1.800863 12 H 2.591065 2.312972 1.087512 2.180384 2.378442 13 H 3.390710 4.286144 2.773038 2.792995 3.807241 14 H 3.855848 4.940551 4.678997 5.132589 6.101583 15 H 3.386110 4.282219 5.363546 6.342389 7.199466 16 H 2.143936 2.467771 4.611512 5.948038 6.593673 17 H 2.854307 2.956953 1.192309 2.169586 2.880589 18 B 4.074032 4.296365 1.859405 1.584859 2.303166 19 H 4.773932 4.754088 2.581022 2.396232 2.673460 20 H 4.274943 4.717913 2.545522 2.389744 3.302715 11 12 13 14 15 11 H 0.000000 12 H 3.013309 0.000000 13 H 2.206127 3.807124 0.000000 14 H 4.560824 5.529638 2.463253 0.000000 15 H 6.072972 5.846686 4.283421 2.476431 0.000000 16 H 6.073107 4.637067 4.949842 4.287367 2.479113 17 H 2.933416 1.721602 3.166524 4.994696 5.648596 18 B 2.307929 2.570579 3.114211 5.374041 6.557844 19 H 3.301953 2.875768 4.300336 6.505298 7.514980 20 H 2.677050 3.453841 2.688390 4.793539 6.205322 16 17 18 19 20 16 H 0.000000 17 H 4.873928 0.000000 18 B 6.143430 1.457443 0.000000 19 H 6.822229 1.956804 1.192354 0.000000 20 H 6.173752 1.989374 1.191718 2.082587 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0809723 1.0674364 0.9176050 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.3428733124 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000262 -0.000078 -0.000129 Rot= 1.000000 0.000085 -0.000023 -0.000031 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.387625935 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16080537D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.07D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.22D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-09 4.57D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-12 1.67D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.33D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002178653 -0.000192503 0.000900678 2 6 -0.000891503 -0.000007789 0.000969302 3 6 -0.000683132 -0.000343334 0.000292592 4 6 -0.000918221 -0.000757500 -0.000490591 5 6 -0.002571663 -0.002112854 -0.000182678 6 6 -0.002957494 -0.001577476 0.000583624 7 1 -0.000256607 -0.000127139 0.000048671 8 6 -0.005548232 0.006779556 -0.005691652 9 6 0.006064638 0.007310474 0.002065041 10 1 -0.000550262 -0.000403345 0.000117304 11 1 -0.000676906 -0.000157595 -0.000220037 12 1 -0.000356968 -0.002153643 0.000163466 13 1 -0.000035887 0.000001716 -0.000110098 14 1 -0.000025285 0.000002681 0.000025552 15 1 -0.000044423 0.000034816 0.000132421 16 1 -0.000221109 0.000035039 0.000140126 17 1 -0.001000358 -0.001205215 -0.001987024 18 5 0.014934255 -0.006480277 0.004522967 19 1 -0.000841569 0.000642332 -0.000241632 20 1 -0.001240622 0.000712055 -0.001038034 ------------------------------------------------------------------- Cartesian Forces: Max 0.014934255 RMS 0.002994860 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000407( 1) 3 C 2 0.004077( 2) 1 0.017999( 20) 4 C 3 0.005629( 3) 2 0.023005( 21) 1 0.031598( 38) 0 5 C 4 0.000609( 4) 3 0.017747( 22) 2 0.016682( 39) 0 6 C 1 -0.001169( 5) 2 0.006443( 23) 3 0.011739( 40) 0 7 H 6 -0.000049( 6) 1 -0.000526( 24) 2 -0.000226( 41) 0 8 C 5 0.010078( 7) 6 0.006616( 25) 1 0.006741( 42) 0 9 C 8 0.017233( 8) 5 0.005652( 26) 6 -0.010997( 43) 0 10 H 9 -0.000262( 9) 8 -0.000462( 27) 5 -0.001076( 44) 0 11 H 9 -0.000201( 10) 8 -0.001239( 28) 5 0.000626( 45) 0 12 H 8 -0.000090( 11) 5 -0.000669( 29) 6 -0.004034( 46) 0 13 H 4 -0.000087( 12) 5 -0.000157( 30) 6 0.000004( 47) 0 14 H 3 0.000025( 13) 4 0.000052( 31) 5 0.000004( 48) 0 15 H 2 0.000105( 14) 1 0.000189( 32) 6 -0.000061( 49) 0 16 H 1 0.000121( 15) 2 -0.000476( 33) 3 0.000061( 50) 0 17 H 8 -0.001259( 16) 2 0.001165( 34) 3 -0.007133( 51) 0 18 B 9 -0.004476( 17) 2 0.036905( 35) 3 0.023323( 52) 0 19 H 18 -0.000254( 18) 1 0.000300( 36) 2 -0.001784( 53) 0 20 H 18 -0.000751( 19) 19 0.001016( 37) 1 0.002862( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036905311 RMS 0.009933890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.75072 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366202 -0.089901 -0.276671 2 6 0 -2.360655 -0.089014 1.113672 3 6 0 -1.150551 -0.090664 1.800538 4 6 0 0.051673 -0.099042 1.103491 5 6 0 0.048205 -0.106093 -0.290399 6 6 0 -1.166002 -0.092117 -0.971676 7 1 0 -1.169499 -0.085166 -2.056384 8 6 0 1.297142 -0.033553 -1.108722 9 6 0 2.625416 -0.510595 -0.575613 10 1 0 3.193500 -1.101435 -1.285009 11 1 0 2.576807 -0.976238 0.401633 12 1 0 1.132103 -0.296520 -2.151020 13 1 0 0.987621 -0.089807 1.647301 14 1 0 -1.142832 -0.085120 2.884036 15 1 0 -3.295801 -0.086127 1.660536 16 1 0 -3.304406 -0.087525 -0.818545 17 1 0 1.390003 1.143083 -1.244845 18 5 0 2.731794 1.065397 -0.660269 19 1 0 3.269484 1.554377 -1.605582 20 1 0 2.491606 1.700496 0.319124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390354 0.000000 3 C 2.406783 1.391452 0.000000 4 C 2.784070 2.412369 1.389707 0.000000 5 C 2.414500 2.788245 2.410243 1.393912 0.000000 6 C 1.386909 2.403306 2.772258 2.406055 1.392348 7 H 2.144645 3.386462 3.856972 3.387663 2.145214 8 C 3.757070 4.280372 3.802401 2.539561 1.494911 9 C 5.018227 5.281317 4.481112 3.100471 2.624307 10 H 5.740229 6.134109 5.423379 4.071953 3.445698 11 H 5.067448 5.066823 4.078526 2.763762 2.762225 12 H 3.974169 4.785460 4.568118 3.434847 2.161715 13 H 3.866497 3.390532 2.143656 1.082503 2.153474 14 H 3.389207 2.148789 1.083539 2.144149 3.390582 15 H 2.148706 1.083313 2.149818 3.393530 3.871552 16 H 1.083448 2.150380 3.390973 3.867508 3.394007 17 H 4.070220 4.598707 4.153421 2.974674 2.066841 18 B 5.241319 5.514759 4.739689 3.413183 2.951414 19 H 6.019187 6.464792 5.817605 4.519644 3.855322 20 H 5.211410 5.232407 4.320665 3.131588 3.099273 6 7 8 9 10 6 C 0.000000 7 H 1.084735 0.000000 8 C 2.467649 2.642923 0.000000 9 C 3.834950 4.095736 1.508671 0.000000 10 H 4.485773 4.545721 2.183489 1.084000 0.000000 11 H 4.083659 4.568442 2.192572 1.083603 1.800207 12 H 2.591124 2.313222 1.087555 2.181220 2.376388 13 H 3.390744 4.286079 2.773920 2.792988 3.806276 14 H 3.855788 4.940492 4.679556 5.133214 6.100623 15 H 3.385944 4.282132 5.363457 6.343606 7.198479 16 H 2.143884 2.467808 4.611004 5.949857 6.593055 17 H 2.851930 2.952667 1.188119 2.169970 2.879596 18 B 4.077944 4.300351 1.861996 1.581845 2.301876 19 H 4.773502 4.753514 2.580412 2.395781 2.676168 20 H 4.272906 4.715434 2.544094 2.389013 3.304046 11 12 13 14 15 11 H 0.000000 12 H 3.010851 0.000000 13 H 2.205213 3.806685 0.000000 14 H 4.559839 5.529178 2.463404 0.000000 15 H 6.071627 5.846243 4.283443 2.476334 0.000000 16 H 6.071846 4.637001 4.949939 4.287367 2.479097 17 H 2.934436 1.720501 3.169613 4.997139 5.648801 18 B 2.306498 2.576076 3.114727 5.375734 6.560796 19 H 3.303441 2.879535 4.300173 6.504855 7.514103 20 H 2.679361 3.455132 2.689092 4.793363 6.203667 16 17 18 19 20 16 H 0.000000 17 H 4.871715 0.000000 18 B 6.147356 1.465662 0.000000 19 H 6.821385 1.957483 1.192404 0.000000 20 H 6.171310 1.992546 1.191744 2.081091 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0812990 1.0669447 0.9170903 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.2992786659 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000250 -0.000077 -0.000127 Rot= 1.000000 0.000084 -0.000022 -0.000029 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.387930950 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16118006D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.10D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.22D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-09 4.63D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-12 1.65D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.29D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002217193 -0.000213961 0.000933978 2 6 -0.000925656 -0.000006728 0.001001603 3 6 -0.000689126 -0.000353949 0.000294089 4 6 -0.000933556 -0.000769762 -0.000510232 5 6 -0.002462781 -0.001970308 -0.000261031 6 6 -0.002962556 -0.001595017 0.000582294 7 1 -0.000264672 -0.000126693 0.000048456 8 6 -0.005267375 0.006082884 -0.005527809 9 6 0.005510443 0.006922191 0.001917862 10 1 -0.000487814 -0.000337520 0.000122526 11 1 -0.000630567 -0.000102648 -0.000194913 12 1 -0.000327666 -0.002061990 0.000159730 13 1 -0.000039781 0.000003725 -0.000107468 14 1 -0.000023093 0.000003269 0.000025594 15 1 -0.000046240 0.000038408 0.000137097 16 1 -0.000224282 0.000034961 0.000142880 17 1 -0.000903079 -0.001064596 -0.001952721 18 5 0.014576650 -0.005667487 0.004310471 19 1 -0.000616365 0.000546402 -0.000181282 20 1 -0.001065291 0.000638820 -0.000941124 ------------------------------------------------------------------- Cartesian Forces: Max 0.014576650 RMS 0.002847572 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000436( 1) 3 C 2 0.004139( 2) 1 0.018248( 20) 4 C 3 0.005699( 3) 2 0.023357( 21) 1 0.032281( 38) 0 5 C 4 0.000599( 4) 3 0.018011( 22) 2 0.017035( 39) 0 6 C 1 -0.001129( 5) 2 0.006565( 23) 3 0.012193( 40) 0 7 H 6 -0.000048( 6) 1 -0.000542( 24) 2 -0.000226( 41) 0 8 C 5 0.010076( 7) 6 0.006782( 25) 1 0.006675( 42) 0 9 C 8 0.016729( 8) 5 0.005805( 26) 6 -0.011509( 43) 0 10 H 9 -0.000253( 9) 8 -0.000387( 27) 5 -0.000928( 44) 0 11 H 9 -0.000193( 10) 8 -0.001172( 28) 5 0.000504( 45) 0 12 H 8 -0.000092( 11) 5 -0.000613( 29) 6 -0.003862( 46) 0 13 H 4 -0.000089( 12) 5 -0.000148( 30) 6 0.000007( 47) 0 14 H 3 0.000025( 13) 4 0.000048( 31) 5 0.000005( 48) 0 15 H 2 0.000109( 14) 1 0.000195( 32) 6 -0.000068( 49) 0 16 H 1 0.000122( 15) 2 -0.000484( 33) 3 0.000061( 50) 0 17 H 8 -0.001107( 16) 2 0.001310( 34) 3 -0.006892( 51) 0 18 B 9 -0.003869( 17) 2 0.036996( 35) 3 0.023322( 52) 0 19 H 18 -0.000166( 18) 1 0.000441( 36) 2 -0.001666( 53) 0 20 H 18 -0.000682( 19) 19 0.000817( 37) 1 0.002524( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036996376 RMS 0.010021966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.79051 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366743 -0.089956 -0.276440 2 6 0 -2.360883 -0.089015 1.113919 3 6 0 -1.150718 -0.090752 1.800609 4 6 0 0.051445 -0.099229 1.103365 5 6 0 0.047621 -0.106552 -0.290472 6 6 0 -1.166720 -0.092505 -0.971535 7 1 0 -1.170273 -0.085531 -2.056244 8 6 0 1.295903 -0.032158 -1.110039 9 6 0 2.626684 -0.508964 -0.575166 10 1 0 3.192183 -1.102325 -1.284651 11 1 0 2.575054 -0.976465 0.401111 12 1 0 1.131194 -0.302338 -2.150588 13 1 0 0.987500 -0.089795 1.646995 14 1 0 -1.142895 -0.085110 2.884110 15 1 0 -3.295937 -0.086011 1.660938 16 1 0 -3.305057 -0.087425 -0.818130 17 1 0 1.387537 1.140161 -1.250408 18 5 0 2.735592 1.064003 -0.659160 19 1 0 3.268023 1.555828 -1.606029 20 1 0 2.488775 1.702252 0.316557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390372 0.000000 3 C 2.406835 1.391418 0.000000 4 C 2.784166 2.412372 1.389755 0.000000 5 C 2.414462 2.788102 2.410163 1.393861 0.000000 6 C 1.386802 2.403156 2.772192 2.406072 1.392361 7 H 2.144589 3.386369 3.856907 3.387612 2.145149 8 C 3.756754 4.280339 3.802796 2.540143 1.495136 9 C 5.019873 5.282536 4.481961 3.101162 2.625748 10 H 5.739603 6.133227 5.422445 4.071002 3.445029 11 H 5.066195 5.065485 4.077311 2.762482 2.760969 12 H 3.974054 4.785093 4.567697 3.434431 2.161595 13 H 3.866595 3.390552 2.143730 1.082508 2.153469 14 H 3.389234 2.148741 1.083543 2.144225 3.390539 15 H 2.148686 1.083312 2.149766 3.393527 3.871408 16 H 1.083451 2.150413 3.391014 3.867607 3.394000 17 H 4.068959 4.599084 4.155309 2.976823 2.066676 18 B 5.245181 5.517909 4.742081 3.415296 2.954881 19 H 6.018887 6.464379 5.817360 4.519557 3.855540 20 H 5.209579 5.231023 4.320090 3.131290 3.098304 6 7 8 9 10 6 C 0.000000 7 H 1.084737 0.000000 8 C 2.467252 2.642003 0.000000 9 C 3.836725 4.097533 1.511427 0.000000 10 H 4.485288 4.545355 2.184405 1.084083 0.000000 11 H 4.082452 4.567257 2.193517 1.083670 1.799579 12 H 2.591255 2.313581 1.087597 2.182003 2.374342 13 H 3.390778 4.286022 2.774828 2.792960 3.805311 14 H 3.855726 4.940430 4.680145 5.133806 6.099688 15 H 3.385782 4.282043 5.363413 6.344800 7.197575 16 H 2.143838 2.467839 4.610541 5.951661 6.592555 17 H 2.849818 2.948574 1.184243 2.170495 2.878657 18 B 4.082049 4.304539 1.864823 1.578968 2.300585 19 H 4.773523 4.753443 2.580109 2.395278 2.678584 20 H 4.271179 4.713278 2.542891 2.388234 3.305193 11 12 13 14 15 11 H 0.000000 12 H 3.008379 0.000000 13 H 2.204254 3.806239 0.000000 14 H 4.558831 5.528729 2.463546 0.000000 15 H 6.070305 5.845854 4.283462 2.476235 0.000000 16 H 6.070638 4.637020 4.950040 4.287368 2.479085 17 H 2.935612 1.719546 3.172974 4.999861 5.649280 18 B 2.305093 2.581731 3.115353 5.377535 6.563896 19 H 3.304742 2.883637 4.300118 6.504630 7.513606 20 H 2.681439 3.456618 2.689855 4.793329 6.202268 16 17 18 19 20 16 H 0.000000 17 H 4.869730 0.000000 18 B 6.151463 1.473983 0.000000 19 H 6.821029 1.958436 1.192449 0.000000 20 H 6.169193 1.996008 1.191766 2.079665 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0815360 1.0664133 0.9165472 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.2502336429 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000238 -0.000077 -0.000124 Rot= 1.000000 0.000084 -0.000021 -0.000028 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.388219255 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16772445D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.13D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.21D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-09 4.68D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-12 1.63D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.27D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002249084 -0.000236351 0.000967173 2 6 -0.000958848 -0.000005657 0.001033148 3 6 -0.000692964 -0.000364599 0.000292504 4 6 -0.000946252 -0.000777856 -0.000533724 5 6 -0.002356500 -0.001822519 -0.000338748 6 6 -0.002959521 -0.001606952 0.000579432 7 1 -0.000272203 -0.000126649 0.000048105 8 6 -0.004970646 0.005432022 -0.005360464 9 6 0.004970927 0.006534307 0.001775596 10 1 -0.000427775 -0.000277783 0.000128003 11 1 -0.000585722 -0.000053154 -0.000170582 12 1 -0.000299825 -0.001971170 0.000155447 13 1 -0.000043467 0.000005094 -0.000105106 14 1 -0.000020441 0.000003492 0.000025385 15 1 -0.000048016 0.000041947 0.000141628 16 1 -0.000226762 0.000034237 0.000145371 17 1 -0.000817156 -0.000947034 -0.001910192 18 5 0.014204234 -0.004893056 0.004100217 19 1 -0.000402598 0.000458267 -0.000125948 20 1 -0.000897383 0.000573416 -0.000847244 ------------------------------------------------------------------- Cartesian Forces: Max 0.014204234 RMS 0.002706530 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000467( 1) 3 C 2 0.004188( 2) 1 0.018442( 20) 4 C 3 0.005748( 3) 2 0.023633( 21) 1 0.032845( 38) 0 5 C 4 0.000577( 4) 3 0.018213( 22) 2 0.017325( 39) 0 6 C 1 -0.001080( 5) 2 0.006680( 23) 3 0.012587( 40) 0 7 H 6 -0.000048( 6) 1 -0.000558( 24) 2 -0.000225( 41) 0 8 C 5 0.010053( 7) 6 0.006950( 25) 1 0.006584( 42) 0 9 C 8 0.016213( 8) 5 0.005923( 26) 6 -0.011943( 43) 0 10 H 9 -0.000243( 9) 8 -0.000313( 27) 5 -0.000792( 44) 0 11 H 9 -0.000183( 10) 8 -0.001106( 28) 5 0.000393( 45) 0 12 H 8 -0.000092( 11) 5 -0.000559( 29) 6 -0.003692( 46) 0 13 H 4 -0.000091( 12) 5 -0.000140( 30) 6 0.000010( 47) 0 14 H 3 0.000025( 13) 4 0.000042( 31) 5 0.000006( 48) 0 15 H 2 0.000113( 14) 1 0.000201( 32) 6 -0.000074( 49) 0 16 H 1 0.000123( 15) 2 -0.000491( 33) 3 0.000060( 50) 0 17 H 8 -0.000980( 16) 2 0.001421( 34) 3 -0.006644( 51) 0 18 B 9 -0.003284( 17) 2 0.036993( 35) 3 0.023259( 52) 0 19 H 18 -0.000080( 18) 1 0.000567( 36) 2 -0.001556( 53) 0 20 H 18 -0.000613( 19) 19 0.000621( 37) 1 0.002206( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036993178 RMS 0.010083502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.83030 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367322 -0.090020 -0.276188 2 6 0 -2.361132 -0.089017 1.114187 3 6 0 -1.150896 -0.090846 1.800684 4 6 0 0.051201 -0.099429 1.103225 5 6 0 0.047031 -0.107000 -0.290568 6 6 0 -1.167476 -0.092917 -0.971388 7 1 0 -1.171114 -0.085918 -2.056099 8 6 0 1.294670 -0.030844 -1.111388 9 6 0 2.627889 -0.507338 -0.574729 10 1 0 3.190969 -1.103093 -1.284256 11 1 0 2.573334 -0.976562 0.400632 12 1 0 1.130316 -0.308213 -2.150144 13 1 0 0.987363 -0.089778 1.646678 14 1 0 -1.142952 -0.085099 2.884186 15 1 0 -3.296086 -0.085878 1.661376 16 1 0 -3.305751 -0.087323 -0.817683 17 1 0 1.385177 1.137404 -1.256148 18 5 0 2.739502 1.062739 -0.658046 19 1 0 3.267108 1.557105 -1.606340 20 1 0 2.486280 1.703920 0.314123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390390 0.000000 3 C 2.406884 1.391385 0.000000 4 C 2.784264 2.412381 1.389806 0.000000 5 C 2.414456 2.787994 2.410109 1.393820 0.000000 6 C 1.386701 2.403009 2.772122 2.406083 1.392387 7 H 2.144531 3.386276 3.856838 3.387560 2.145092 8 C 3.756494 4.280357 3.803229 2.540753 1.495375 9 C 5.021496 5.283727 4.482775 3.101812 2.627136 10 H 5.739087 6.132431 5.421558 4.070079 3.444410 11 H 5.064991 5.064174 4.076092 2.761187 2.759729 12 H 3.974015 4.784780 4.567299 3.434019 2.161485 13 H 3.866695 3.390570 2.143798 1.082512 2.153472 14 H 3.389259 2.148692 1.083547 2.144302 3.390517 15 H 2.148668 1.083311 2.149714 3.393530 3.871300 16 H 1.083454 2.150449 3.391055 3.867707 3.394022 17 H 4.067940 4.599720 4.157461 2.979242 2.066765 18 B 5.249221 5.521215 4.744608 3.417553 2.958501 19 H 6.019063 6.464369 5.817414 4.519723 3.856085 20 H 5.208084 5.229926 4.319733 3.131191 3.097582 6 7 8 9 10 6 C 0.000000 7 H 1.084740 0.000000 8 C 2.466905 2.641137 0.000000 9 C 3.838474 4.099326 1.514108 0.000000 10 H 4.484907 4.545124 2.185303 1.084164 0.000000 11 H 4.081290 4.566143 2.194440 1.083733 1.798980 12 H 2.591461 2.314053 1.087641 2.182730 2.372317 13 H 3.390812 4.285976 2.775759 2.792907 3.804348 14 H 3.855660 4.940365 4.680765 5.134357 6.098778 15 H 3.385628 4.281954 5.363421 6.345965 7.196760 16 H 2.143799 2.467863 4.610133 5.953446 6.592181 17 H 2.847949 2.944666 1.180657 2.171139 2.877760 18 B 4.086343 4.308930 1.867881 1.576242 2.299302 19 H 4.774020 4.753905 2.580130 2.394733 2.680707 20 H 4.269789 4.711475 2.541932 2.387419 3.306164 11 12 13 14 15 11 H 0.000000 12 H 3.005903 0.000000 13 H 2.203253 3.805786 0.000000 14 H 4.557799 5.528292 2.463674 0.000000 15 H 6.069010 5.845525 4.283475 2.476136 0.000000 16 H 6.069488 4.637126 4.950142 4.287370 2.479079 17 H 2.936919 1.718719 3.176575 5.002831 5.650007 18 B 2.303727 2.587536 3.116093 5.379442 6.567142 19 H 3.305862 2.888081 4.300184 6.504636 7.513512 20 H 2.683290 3.458313 2.690689 4.793448 6.201147 16 17 18 19 20 16 H 0.000000 17 H 4.867957 0.000000 18 B 6.155746 1.482396 0.000000 19 H 6.821187 1.959706 1.192488 0.000000 20 H 6.167427 1.999779 1.191783 2.078323 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0816835 1.0658420 0.9159762 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.1957951092 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000225 -0.000078 -0.000121 Rot= 1.000000 0.000083 -0.000020 -0.000026 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.388492026 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17351420D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 4.15D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.42D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.21D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-09 4.73D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-12 1.64D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.25D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002273780 -0.000259463 0.000999828 2 6 -0.000990569 -0.000004596 0.001063626 3 6 -0.000694437 -0.000375124 0.000287774 4 6 -0.000956371 -0.000781492 -0.000560744 5 6 -0.002253567 -0.001672101 -0.000415039 6 6 -0.002948963 -0.001612916 0.000574961 7 1 -0.000279095 -0.000127015 0.000047616 8 6 -0.004664809 0.004827389 -0.005191197 9 6 0.004452612 0.006154094 0.001640139 10 1 -0.000371137 -0.000224440 0.000133632 11 1 -0.000543110 -0.000009385 -0.000147475 12 1 -0.000273601 -0.001881887 0.000150760 13 1 -0.000046890 0.000005801 -0.000103091 14 1 -0.000017343 0.000003317 0.000024918 15 1 -0.000049723 0.000045356 0.000145960 16 1 -0.000228509 0.000032826 0.000147579 17 1 -0.000741315 -0.000848393 -0.001860391 18 5 0.013823042 -0.004166920 0.003895158 19 1 -0.000203421 0.000378672 -0.000076005 20 1 -0.000739014 0.000516276 -0.000758008 ------------------------------------------------------------------- Cartesian Forces: Max 0.013823042 RMS 0.002573146 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000500( 1) 3 C 2 0.004222( 2) 1 0.018581( 20) 4 C 3 0.005775( 3) 2 0.023831( 21) 1 0.033288( 38) 0 5 C 4 0.000545( 4) 3 0.018350( 22) 2 0.017550( 39) 0 6 C 1 -0.001021( 5) 2 0.006787( 23) 3 0.012918( 40) 0 7 H 6 -0.000047( 6) 1 -0.000572( 24) 2 -0.000226( 41) 0 8 C 5 0.010008( 7) 6 0.007119( 25) 1 0.006472( 42) 0 9 C 8 0.015689( 8) 5 0.006005( 26) 6 -0.012301( 43) 0 10 H 9 -0.000232( 9) 8 -0.000242( 27) 5 -0.000668( 44) 0 11 H 9 -0.000173( 10) 8 -0.001042( 28) 5 0.000292( 45) 0 12 H 8 -0.000092( 11) 5 -0.000509( 29) 6 -0.003524( 46) 0 13 H 4 -0.000093( 12) 5 -0.000133( 30) 6 0.000011( 47) 0 14 H 3 0.000025( 13) 4 0.000036( 31) 5 0.000006( 48) 0 15 H 2 0.000116( 14) 1 0.000207( 32) 6 -0.000080( 49) 0 16 H 1 0.000123( 15) 2 -0.000497( 33) 3 0.000057( 50) 0 17 H 8 -0.000873( 16) 2 0.001500( 34) 3 -0.006390( 51) 0 18 B 9 -0.002728( 17) 2 0.036899( 35) 3 0.023137( 52) 0 19 H 18 0.000001( 18) 1 0.000677( 36) 2 -0.001456( 53) 0 20 H 18 -0.000546( 19) 19 0.000432( 37) 1 0.001912( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036898509 RMS 0.010117803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.87009 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367939 -0.090093 -0.275914 2 6 0 -2.361404 -0.089018 1.114479 3 6 0 -1.151083 -0.090949 1.800760 4 6 0 0.050942 -0.099640 1.103069 5 6 0 0.046436 -0.107431 -0.290691 6 6 0 -1.168271 -0.093353 -0.971233 7 1 0 -1.172022 -0.086327 -2.055946 8 6 0 1.293452 -0.029614 -1.112765 9 6 0 2.629024 -0.505724 -0.574304 10 1 0 3.189863 -1.103742 -1.283820 11 1 0 2.571652 -0.976533 0.400198 12 1 0 1.129471 -0.314130 -2.149692 13 1 0 0.987207 -0.089759 1.646349 14 1 0 -1.143002 -0.085090 2.884265 15 1 0 -3.296248 -0.085726 1.661853 16 1 0 -3.306488 -0.087220 -0.817205 17 1 0 1.382914 1.134789 -1.262035 18 5 0 2.743515 1.061610 -0.656929 19 1 0 3.266755 1.558210 -1.606516 20 1 0 2.484139 1.705509 0.311831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390408 0.000000 3 C 2.406931 1.391353 0.000000 4 C 2.784362 2.412396 1.389861 0.000000 5 C 2.414482 2.787926 2.410081 1.393789 0.000000 6 C 1.386609 2.402869 2.772048 2.406086 1.392425 7 H 2.144469 3.386183 3.856766 3.387506 2.145044 8 C 3.756297 4.280434 3.803702 2.541389 1.495631 9 C 5.023090 5.284885 4.483546 3.102417 2.628467 10 H 5.738687 6.131726 5.420720 4.069187 3.443846 11 H 5.063839 5.062897 4.074874 2.759882 2.758511 12 H 3.974056 4.784527 4.566927 3.433612 2.161383 13 H 3.866794 3.390587 2.143859 1.082517 2.153482 14 H 3.389282 2.148642 1.083551 2.144382 3.390517 15 H 2.148655 1.083311 2.149664 3.393540 3.871231 16 H 1.083456 2.150486 3.391095 3.867808 3.394072 17 H 4.067145 4.600591 4.159843 2.981892 2.067074 18 B 5.253433 5.524675 4.747265 3.419948 2.962267 19 H 6.019733 6.464777 5.817779 4.520152 3.856970 20 H 5.206947 5.229136 4.319608 3.131305 3.097125 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 C 2.466612 2.640335 0.000000 9 C 3.840189 4.101111 1.516698 0.000000 10 H 4.484632 4.545036 2.186180 1.084241 0.000000 11 H 4.080178 4.565108 2.195337 1.083792 1.798411 12 H 2.591742 2.314639 1.087684 2.183396 2.370324 13 H 3.390845 4.285939 2.776709 2.792828 3.803386 14 H 3.855590 4.940297 4.681414 5.134863 6.097894 15 H 3.385482 4.281865 5.363488 6.347098 7.196039 16 H 2.143766 2.467879 4.609786 5.955203 6.591936 17 H 2.846303 2.940939 1.177336 2.171876 2.876901 18 B 4.090818 4.313518 1.871160 1.573681 2.298036 19 H 4.775008 4.754916 2.580484 2.394157 2.682543 20 H 4.268753 4.710049 2.541232 2.386582 3.306968 11 12 13 14 15 11 H 0.000000 12 H 3.003432 0.000000 13 H 2.202210 3.805327 0.000000 14 H 4.556745 5.527868 2.463788 0.000000 15 H 6.067748 5.845258 4.283485 2.476037 0.000000 16 H 6.068400 4.637321 4.950244 4.287372 2.479079 17 H 2.938332 1.718004 3.180377 5.006013 5.650959 18 B 2.302408 2.593480 3.116947 5.381449 6.570530 19 H 3.306810 2.892867 4.300381 6.504884 7.513839 20 H 2.684924 3.460225 2.691604 4.793727 6.200320 16 17 18 19 20 16 H 0.000000 17 H 4.866382 0.000000 18 B 6.160197 1.490886 0.000000 19 H 6.821874 1.961328 1.192521 0.000000 20 H 6.166033 2.003864 1.191796 2.077075 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0817433 1.0652313 0.9153782 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.1361115395 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000211 -0.000078 -0.000117 Rot= 1.000000 0.000082 -0.000019 -0.000024 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.388750508 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17762174D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 4.17D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 4.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.20D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-09 4.78D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-12 1.67D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.24D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002290909 -0.000283061 0.001031469 2 6 -0.001020267 -0.000003577 0.001092694 3 6 -0.000693385 -0.000385341 0.000279949 4 6 -0.000963980 -0.000780499 -0.000590842 5 6 -0.002154585 -0.001521603 -0.000489162 6 6 -0.002931535 -0.001612687 0.000568815 7 1 -0.000285264 -0.000127763 0.000046989 8 6 -0.004356387 0.004269268 -0.005021385 9 6 0.003961087 0.005787850 0.001513111 10 1 -0.000318707 -0.000177568 0.000139296 11 1 -0.000503320 0.000028616 -0.000125934 12 1 -0.000249093 -0.001794661 0.000145775 13 1 -0.000050005 0.000005858 -0.000101475 14 1 -0.000013825 0.000002725 0.000024196 15 1 -0.000051328 0.000048554 0.000150037 16 1 -0.000229503 0.000030707 0.000149485 17 1 -0.000674367 -0.000765337 -0.001804429 18 5 0.013438580 -0.003496921 0.003697808 19 1 -0.000021349 0.000307981 -0.000031650 20 1 -0.000591858 0.000467460 -0.000674748 ------------------------------------------------------------------- Cartesian Forces: Max 0.013438580 RMS 0.002448447 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000536( 1) 3 C 2 0.004242( 2) 1 0.018666( 20) 4 C 3 0.005780( 3) 2 0.023951( 21) 1 0.033608( 38) 0 5 C 4 0.000502( 4) 3 0.018423( 22) 2 0.017709( 39) 0 6 C 1 -0.000954( 5) 2 0.006888( 23) 3 0.013182( 40) 0 7 H 6 -0.000047( 6) 1 -0.000585( 24) 2 -0.000227( 41) 0 8 C 5 0.009941( 7) 6 0.007286( 25) 1 0.006340( 42) 0 9 C 8 0.015164( 8) 5 0.006052( 26) 6 -0.012582( 43) 0 10 H 9 -0.000221( 9) 8 -0.000174( 27) 5 -0.000557( 44) 0 11 H 9 -0.000162( 10) 8 -0.000981( 28) 5 0.000203( 45) 0 12 H 8 -0.000091( 11) 5 -0.000462( 29) 6 -0.003360( 46) 0 13 H 4 -0.000095( 12) 5 -0.000127( 30) 6 0.000011( 47) 0 14 H 3 0.000024( 13) 4 0.000029( 31) 5 0.000005( 48) 0 15 H 2 0.000120( 14) 1 0.000213( 32) 6 -0.000086( 49) 0 16 H 1 0.000123( 15) 2 -0.000501( 33) 3 0.000054( 50) 0 17 H 8 -0.000783( 16) 2 0.001551( 34) 3 -0.006130( 51) 0 18 B 9 -0.002209( 17) 2 0.036717( 35) 3 0.022960( 52) 0 19 H 18 0.000077( 18) 1 0.000771( 36) 2 -0.001366( 53) 0 20 H 18 -0.000481( 19) 19 0.000252( 37) 1 0.001646( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036716663 RMS 0.010124688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.90987 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368592 -0.090177 -0.275616 2 6 0 -2.361698 -0.089019 1.114793 3 6 0 -1.151280 -0.091060 1.800839 4 6 0 0.050667 -0.099861 1.102896 5 6 0 0.045836 -0.107843 -0.290840 6 6 0 -1.169102 -0.093811 -0.971072 7 1 0 -1.172998 -0.086762 -2.055789 8 6 0 1.292257 -0.028472 -1.114167 9 6 0 2.630084 -0.504126 -0.573890 10 1 0 3.188868 -1.104277 -1.283341 11 1 0 2.570010 -0.976383 0.399810 12 1 0 1.128662 -0.320069 -2.149234 13 1 0 0.987033 -0.089740 1.646007 14 1 0 -1.143043 -0.085082 2.884346 15 1 0 -3.296425 -0.085557 1.662367 16 1 0 -3.307266 -0.087121 -0.816696 17 1 0 1.380744 1.132297 -1.268036 18 5 0 2.747622 1.060621 -0.655813 19 1 0 3.266968 1.559150 -1.606560 20 1 0 2.482363 1.707030 0.309686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390427 0.000000 3 C 2.406972 1.391321 0.000000 4 C 2.784458 2.412419 1.389920 0.000000 5 C 2.414541 2.787899 2.410081 1.393768 0.000000 6 C 1.386525 2.402737 2.771970 2.406079 1.392475 7 H 2.144405 3.386090 3.856691 3.387450 2.145004 8 C 3.756168 4.280575 3.804215 2.542049 1.495906 9 C 5.024648 5.286006 4.484270 3.102972 2.629733 10 H 5.738403 6.131116 5.419932 4.068327 3.443340 11 H 5.062742 5.061657 4.073657 2.758571 2.757320 12 H 3.974177 4.784336 4.566580 3.433208 2.161291 13 H 3.866892 3.390603 2.143911 1.082522 2.153499 14 H 3.389301 2.148593 1.083555 2.144463 3.390539 15 H 2.148645 1.083311 2.149616 3.393558 3.871205 16 H 1.083459 2.150524 3.391132 3.867908 3.394149 17 H 4.066555 4.601670 4.162420 2.984735 2.067568 18 B 5.257807 5.528279 4.750047 3.422476 2.966169 19 H 6.020899 6.465609 5.818460 4.520847 3.858195 20 H 5.206179 5.228663 4.319725 3.131642 3.096943 6 7 8 9 10 6 C 0.000000 7 H 1.084746 0.000000 8 C 2.466381 2.639608 0.000000 9 C 3.841865 4.102883 1.519186 0.000000 10 H 4.484468 4.545094 2.187032 1.084316 0.000000 11 H 4.079119 4.564154 2.196205 1.083849 1.797871 12 H 2.592098 2.315340 1.087729 2.183999 2.368375 13 H 3.390876 4.285911 2.777675 2.792719 3.802427 14 H 3.855516 4.940226 4.682093 5.135317 6.097034 15 H 3.385347 4.281779 5.363619 6.348193 7.195416 16 H 2.143740 2.467884 4.609506 5.956927 6.591822 17 H 2.844862 2.937389 1.174261 2.172687 2.876075 18 B 4.095464 4.318295 1.874646 1.571292 2.296796 19 H 4.776487 4.756482 2.581177 2.393561 2.684103 20 H 4.268086 4.709015 2.540802 2.385736 3.307617 11 12 13 14 15 11 H 0.000000 12 H 3.000976 0.000000 13 H 2.201128 3.804861 0.000000 14 H 4.555667 5.527457 2.463884 0.000000 15 H 6.066522 5.845057 4.283491 2.475941 0.000000 16 H 6.067376 4.637605 4.950345 4.287374 2.479088 17 H 2.939829 1.717388 3.184342 5.009370 5.652110 18 B 2.301145 2.599546 3.117913 5.383552 6.574054 19 H 3.307597 2.897984 4.300713 6.505376 7.514590 20 H 2.686356 3.462358 2.692610 4.794173 6.199798 16 17 18 19 20 16 H 0.000000 17 H 4.864990 0.000000 18 B 6.164808 1.499436 0.000000 19 H 6.823096 1.963324 1.192548 0.000000 20 H 6.165023 2.008255 1.191804 2.075927 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0817191 1.0645824 0.9147548 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.0714315805 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000197 -0.000079 -0.000112 Rot= 1.000000 0.000081 -0.000018 -0.000023 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.388995971 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18033698D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 4.18D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.19D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-09 4.82D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-12 1.69D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002300300 -0.000306890 0.001061614 2 6 -0.001047383 -0.000002645 0.001119995 3 6 -0.000689703 -0.000395057 0.000269192 4 6 -0.000969145 -0.000774847 -0.000623470 5 6 -0.002060049 -0.001373432 -0.000560425 6 6 -0.002907949 -0.001606206 0.000560953 7 1 -0.000290644 -0.000128840 0.000046225 8 6 -0.004051418 0.003757679 -0.004852243 9 6 0.003500841 0.005440604 0.001395802 10 1 -0.000271069 -0.000137029 0.000144867 11 1 -0.000466766 0.000061006 -0.000106188 12 1 -0.000226357 -0.001709892 0.000140574 13 1 -0.000052777 0.000005306 -0.000100287 14 1 -0.000009927 0.000001714 0.000023229 15 1 -0.000052798 0.000051462 0.000153804 16 1 -0.000229745 0.000027885 0.000151078 17 1 -0.000615272 -0.000695183 -0.001743544 18 5 0.013055709 -0.002888502 0.003510193 19 1 0.000141851 0.000246186 0.000007079 20 1 -0.000457098 0.000426680 -0.000598448 ------------------------------------------------------------------- Cartesian Forces: Max 0.013055709 RMS 0.002333043 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000573( 1) 3 C 2 0.004247( 2) 1 0.018698( 20) 4 C 3 0.005762( 3) 2 0.023993( 21) 1 0.033805( 38) 0 5 C 4 0.000448( 4) 3 0.018430( 22) 2 0.017803( 39) 0 6 C 1 -0.000880( 5) 2 0.006982( 23) 3 0.013380( 40) 0 7 H 6 -0.000046( 6) 1 -0.000596( 24) 2 -0.000229( 41) 0 8 C 5 0.009854( 7) 6 0.007450( 25) 1 0.006191( 42) 0 9 C 8 0.014644( 8) 5 0.006064( 26) 6 -0.012789( 43) 0 10 H 9 -0.000211( 9) 8 -0.000112( 27) 5 -0.000461( 44) 0 11 H 9 -0.000152( 10) 8 -0.000924( 28) 5 0.000125( 45) 0 12 H 8 -0.000090( 11) 5 -0.000418( 29) 6 -0.003201( 46) 0 13 H 4 -0.000096( 12) 5 -0.000122( 30) 6 0.000010( 47) 0 14 H 3 0.000023( 13) 4 0.000021( 31) 5 0.000003( 48) 0 15 H 2 0.000123( 14) 1 0.000218( 32) 6 -0.000091( 49) 0 16 H 1 0.000123( 15) 2 -0.000504( 33) 3 0.000049( 50) 0 17 H 8 -0.000707( 16) 2 0.001579( 34) 3 -0.005869( 51) 0 18 B 9 -0.001732( 17) 2 0.036453( 35) 3 0.022730( 52) 0 19 H 18 0.000146( 18) 1 0.000847( 36) 2 -0.001286( 53) 0 20 H 18 -0.000421( 19) 19 0.000082( 37) 1 0.001408( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036453467 RMS 0.010104560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.94966 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369280 -0.090272 -0.275295 2 6 0 -2.362015 -0.089019 1.115132 3 6 0 -1.151486 -0.091179 1.800917 4 6 0 0.050377 -0.100092 1.102705 5 6 0 0.045234 -0.108232 -0.291018 6 6 0 -1.169967 -0.094289 -0.970906 7 1 0 -1.174040 -0.087223 -2.055626 8 6 0 1.291092 -0.027418 -1.115590 9 6 0 2.631065 -0.502548 -0.573490 10 1 0 3.187982 -1.104705 -1.282819 11 1 0 2.568409 -0.976120 0.399469 12 1 0 1.127889 -0.326012 -2.148771 13 1 0 0.986840 -0.089723 1.645652 14 1 0 -1.143070 -0.085078 2.884426 15 1 0 -3.296615 -0.085369 1.662921 16 1 0 -3.308083 -0.087028 -0.816156 17 1 0 1.378662 1.129912 -1.274118 18 5 0 2.751812 1.059769 -0.654700 19 1 0 3.267736 1.559931 -1.606477 20 1 0 2.480953 1.708495 0.307691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390446 0.000000 3 C 2.407006 1.391290 0.000000 4 C 2.784550 2.412449 1.389983 0.000000 5 C 2.414633 2.787916 2.410108 1.393756 0.000000 6 C 1.386451 2.402616 2.771886 2.406062 1.392535 7 H 2.144338 3.385999 3.856611 3.387391 2.144974 8 C 3.756112 4.280784 3.804769 2.542732 1.496199 9 C 5.026166 5.287088 4.484944 3.103474 2.630931 10 H 5.738236 6.130600 5.419192 4.067498 3.442891 11 H 5.061701 5.060455 4.072443 2.757255 2.756159 12 H 3.974378 4.784209 4.566260 3.432807 2.161207 13 H 3.866986 3.390617 2.143956 1.082526 2.153522 14 H 3.389315 2.148545 1.083559 2.144545 3.390583 15 H 2.148640 1.083311 2.149571 3.393584 3.871222 16 H 1.083463 2.150563 3.391165 3.868003 3.394253 17 H 4.066149 4.602931 4.165159 2.987731 2.068215 18 B 5.262331 5.532020 4.752943 3.425128 2.970194 19 H 6.022555 6.466861 5.819452 4.521807 3.859756 20 H 5.205785 5.228514 4.320088 3.132209 3.097043 6 7 8 9 10 6 C 0.000000 7 H 1.084750 0.000000 8 C 2.466215 2.638962 0.000000 9 C 3.843496 4.104638 1.521562 0.000000 10 H 4.484412 4.545299 2.187854 1.084388 0.000000 11 H 4.078113 4.563284 2.197039 1.083902 1.797358 12 H 2.592528 2.316155 1.087776 2.184540 2.366478 13 H 3.390902 4.285892 2.778652 2.792578 3.801468 14 H 3.855437 4.940150 4.682799 5.135715 6.096195 15 H 3.385227 4.281696 5.363818 6.349249 7.194889 16 H 2.143721 2.467878 4.609298 5.958609 6.591836 17 H 2.843609 2.934018 1.171414 2.173550 2.875279 18 B 4.100266 4.323251 1.878323 1.569079 2.295588 19 H 4.778451 4.758595 2.582202 2.392955 2.685405 20 H 4.267792 4.708380 2.540648 2.384895 3.308127 11 12 13 14 15 11 H 0.000000 12 H 2.998544 0.000000 13 H 2.200007 3.804388 0.000000 14 H 4.554564 5.527059 2.463961 0.000000 15 H 6.065333 5.844924 4.283493 2.475849 0.000000 16 H 6.066415 4.637976 4.950442 4.287376 2.479104 17 H 2.941387 1.716863 3.188431 5.012866 5.653434 18 B 2.299946 2.605717 3.118986 5.385740 6.577703 19 H 3.308237 2.903413 4.301185 6.506111 7.515762 20 H 2.687606 3.464708 2.693715 4.794790 6.199588 16 17 18 19 20 16 H 0.000000 17 H 4.863769 0.000000 18 B 6.169565 1.508025 0.000000 19 H 6.824842 1.965701 1.192568 0.000000 20 H 6.164403 2.012939 1.191808 2.074883 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0816166 1.0638974 0.9141081 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.0020999384 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000182 -0.000079 -0.000107 Rot= 1.000000 0.000080 -0.000017 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.389229657 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18201143D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 4.20D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.19D-06 1.13D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-09 4.85D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-12 1.71D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002302000 -0.000330685 0.001089791 2 6 -0.001071382 -0.000001859 0.001145173 3 6 -0.000683352 -0.000404071 0.000255771 4 6 -0.000971936 -0.000764647 -0.000658000 5 6 -0.001970364 -0.001229772 -0.000628205 6 6 -0.002878959 -0.001593592 0.000551362 7 1 -0.000295196 -0.000130169 0.000045326 8 6 -0.003755233 0.003292225 -0.004684842 9 6 0.003075122 0.005115945 0.001289125 10 1 -0.000228567 -0.000102509 0.000150225 11 1 -0.000433678 0.000088118 -0.000088361 12 1 -0.000205405 -0.001627898 0.000135225 13 1 -0.000055179 0.000004218 -0.000099531 14 1 -0.000005703 0.000000301 0.000022041 15 1 -0.000054098 0.000054005 0.000157213 16 1 -0.000229256 0.000024390 0.000152351 17 1 -0.000563141 -0.000635742 -0.001679052 18 5 0.012678515 -0.002344568 0.003333803 19 1 0.000285213 0.000192953 0.000040291 20 1 -0.000335401 0.000393357 -0.000529706 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678515 RMS 0.002227123 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000611( 1) 3 C 2 0.004239( 2) 1 0.018680( 20) 4 C 3 0.005722( 3) 2 0.023958( 21) 1 0.033883( 38) 0 5 C 4 0.000384( 4) 3 0.018374( 22) 2 0.017833( 39) 0 6 C 1 -0.000801( 5) 2 0.007068( 23) 3 0.013514( 40) 0 7 H 6 -0.000045( 6) 1 -0.000605( 24) 2 -0.000232( 41) 0 8 C 5 0.009746( 7) 6 0.007610( 25) 1 0.006029( 42) 0 9 C 8 0.014133( 8) 5 0.006044( 26) 6 -0.012925( 43) 0 10 H 9 -0.000201( 9) 8 -0.000055( 27) 5 -0.000377( 44) 0 11 H 9 -0.000142( 10) 8 -0.000872( 28) 5 0.000058( 45) 0 12 H 8 -0.000089( 11) 5 -0.000378( 29) 6 -0.003047( 46) 0 13 H 4 -0.000098( 12) 5 -0.000118( 30) 6 0.000008( 47) 0 14 H 3 0.000022( 13) 4 0.000012( 31) 5 0.000000( 48) 0 15 H 2 0.000126( 14) 1 0.000222( 32) 6 -0.000095( 49) 0 16 H 1 0.000121( 15) 2 -0.000506( 33) 3 0.000043( 50) 0 17 H 8 -0.000643( 16) 2 0.001586( 34) 3 -0.005607( 51) 0 18 B 9 -0.001302( 17) 2 0.036116( 35) 3 0.022454( 52) 0 19 H 18 0.000208( 18) 1 0.000905( 36) 2 -0.001217( 53) 0 20 H 18 -0.000366( 19) 19 -0.000076( 37) 1 0.001198( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036116135 RMS 0.010058440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.98945 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370000 -0.090379 -0.274949 2 6 0 -2.362354 -0.089020 1.115494 3 6 0 -1.151698 -0.091307 1.800995 4 6 0 0.050072 -0.100329 1.102493 5 6 0 0.044631 -0.108595 -0.291225 6 6 0 -1.170863 -0.094785 -0.970735 7 1 0 -1.175148 -0.087710 -2.055459 8 6 0 1.289962 -0.026452 -1.117028 9 6 0 2.631966 -0.500993 -0.573101 10 1 0 3.187203 -1.105035 -1.282252 11 1 0 2.566849 -0.975752 0.399174 12 1 0 1.127155 -0.331937 -2.148305 13 1 0 0.986631 -0.089711 1.645282 14 1 0 -1.143083 -0.085081 2.884506 15 1 0 -3.296819 -0.085164 1.663513 16 1 0 -3.308935 -0.086944 -0.815586 17 1 0 1.376663 1.127620 -1.280244 18 5 0 2.756074 1.059051 -0.653592 19 1 0 3.269037 1.560566 -1.606276 20 1 0 2.479905 1.709917 0.305842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390465 0.000000 3 C 2.407032 1.391260 0.000000 4 C 2.784636 2.412488 1.390050 0.000000 5 C 2.414755 2.787977 2.410163 1.393753 0.000000 6 C 1.386387 2.402506 2.771798 2.406032 1.392605 7 H 2.144270 3.385912 3.856526 3.387327 2.144952 8 C 3.756129 4.281061 3.805361 2.543435 1.496512 9 C 5.027640 5.288129 4.485564 3.103920 2.632059 10 H 5.738179 6.130176 5.418498 4.066698 3.442498 11 H 5.060712 5.059293 4.071233 2.755937 2.755031 12 H 3.974658 4.784147 4.565966 3.432410 2.161131 13 H 3.867074 3.390630 2.143992 1.082531 2.153550 14 H 3.389323 2.148497 1.083564 2.144627 3.390646 15 H 2.148640 1.083312 2.149531 3.393620 3.871283 16 H 1.083466 2.150603 3.391193 3.868093 3.394382 17 H 4.065910 4.604348 4.168024 2.990842 2.068985 18 B 5.266991 5.535886 4.755944 3.427892 2.974329 19 H 6.024682 6.468518 5.820745 4.523022 3.861639 20 H 5.205763 5.228688 4.320698 3.133007 3.097424 6 7 8 9 10 6 C 0.000000 7 H 1.084755 0.000000 8 C 2.466116 2.638403 0.000000 9 C 3.845077 4.106373 1.523817 0.000000 10 H 4.484461 4.545647 2.188644 1.084459 0.000000 11 H 4.077161 4.562497 2.197835 1.083954 1.796871 12 H 2.593029 2.317081 1.087823 2.185018 2.364641 13 H 3.390922 4.285881 2.779635 2.792401 3.800507 14 H 3.855354 4.940070 4.683527 5.136052 6.095372 15 H 3.385121 4.281617 5.364086 6.350263 7.194457 16 H 2.143709 2.467860 4.609163 5.960247 6.591973 17 H 2.842526 2.930823 1.168777 2.174446 2.874511 18 B 4.105210 4.328371 1.882173 1.567041 2.294418 19 H 4.780879 4.761235 2.583549 2.392349 2.686469 20 H 4.267869 4.708144 2.540768 2.384069 3.308515 11 12 13 14 15 11 H 0.000000 12 H 2.996142 0.000000 13 H 2.198850 3.803909 0.000000 14 H 4.553435 5.526673 2.464017 0.000000 15 H 6.064182 5.844861 4.283491 2.475763 0.000000 16 H 6.065514 4.638433 4.950532 4.287377 2.479129 17 H 2.942985 1.716419 3.192604 5.016464 5.654908 18 B 2.298814 2.611971 3.120161 5.388006 6.581468 19 H 3.308747 2.909127 4.301792 6.507079 7.517340 20 H 2.688696 3.467267 2.694926 4.795578 6.199687 16 17 18 19 20 16 H 0.000000 17 H 4.862705 0.000000 18 B 6.174454 1.516631 0.000000 19 H 6.827093 1.968456 1.192583 0.000000 20 H 6.164170 2.017890 1.191809 2.073940 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0814431 1.0631789 0.9134403 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9285412168 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000168 -0.000080 -0.000102 Rot= 1.000000 0.000079 -0.000016 -0.000019 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.389452740 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18295341D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 4.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.39D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.18D-06 1.15D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-09 4.88D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-12 1.73D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002296272 -0.000354184 0.001115569 2 6 -0.001091791 -0.000001292 0.001167900 3 6 -0.000674358 -0.000412191 0.000240047 4 6 -0.000972427 -0.000750150 -0.000693761 5 6 -0.001885848 -0.001092495 -0.000691961 6 6 -0.002845333 -0.001575134 0.000540069 7 1 -0.000298902 -0.000131656 0.000044297 8 6 -0.003472259 0.002871979 -0.004520121 9 6 0.002685866 0.004815991 0.001193587 10 1 -0.000191302 -0.000073556 0.000155259 11 1 -0.000404109 0.000110412 -0.000072467 12 1 -0.000186213 -0.001548950 0.000129800 13 1 -0.000057198 0.000002690 -0.000099190 14 1 -0.000001217 -0.000001480 0.000020661 15 1 -0.000055195 0.000056116 0.000160224 16 1 -0.000228078 0.000020279 0.000153307 17 1 -0.000517222 -0.000585205 -0.001612274 18 5 0.012310225 -0.001865551 0.003169569 19 1 0.000408562 0.000147681 0.000068218 20 1 -0.000226928 0.000366694 -0.000468733 ------------------------------------------------------------------- Cartesian Forces: Max 0.012310225 RMS 0.002130497 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000652( 1) 3 C 2 0.004218( 2) 1 0.018616( 20) 4 C 3 0.005662( 3) 2 0.023850( 21) 1 0.033847( 38) 0 5 C 4 0.000312( 4) 3 0.018256( 22) 2 0.017802( 39) 0 6 C 1 -0.000717( 5) 2 0.007147( 23) 3 0.013585( 40) 0 7 H 6 -0.000044( 6) 1 -0.000613( 24) 2 -0.000234( 41) 0 8 C 5 0.009619( 7) 6 0.007764( 25) 1 0.005856( 42) 0 9 C 8 0.013636( 8) 5 0.005994( 26) 6 -0.012995( 43) 0 10 H 9 -0.000193( 9) 8 -0.000005( 27) 5 -0.000306( 44) 0 11 H 9 -0.000132( 10) 8 -0.000825( 28) 5 0.000002( 45) 0 12 H 8 -0.000087( 11) 5 -0.000342( 29) 6 -0.002899( 46) 0 13 H 4 -0.000100( 12) 5 -0.000115( 30) 6 0.000006( 47) 0 14 H 3 0.000021( 13) 4 0.000003( 31) 5 -0.000003( 48) 0 15 H 2 0.000128( 14) 1 0.000227( 32) 6 -0.000099( 49) 0 16 H 1 0.000120( 15) 2 -0.000506( 33) 3 0.000035( 50) 0 17 H 8 -0.000589( 16) 2 0.001577( 34) 3 -0.005348( 51) 0 18 B 9 -0.000919( 17) 2 0.035713( 35) 3 0.022137( 52) 0 19 H 18 0.000261( 18) 1 0.000946( 36) 2 -0.001157( 53) 0 20 H 18 -0.000316( 19) 19 -0.000220( 37) 1 0.001015( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035712955 RMS 0.009987927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.02924 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370749 -0.090499 -0.274581 2 6 0 -2.362714 -0.089020 1.115880 3 6 0 -1.151917 -0.091443 1.801070 4 6 0 0.049755 -0.100571 1.102260 5 6 0 0.044027 -0.108931 -0.291461 6 6 0 -1.171787 -0.095296 -0.970561 7 1 0 -1.176318 -0.088226 -2.055289 8 6 0 1.288871 -0.025574 -1.118478 9 6 0 2.632785 -0.499462 -0.572725 10 1 0 3.186524 -1.105277 -1.281640 11 1 0 2.565328 -0.975289 0.398924 12 1 0 1.126459 -0.337826 -2.147840 13 1 0 0.986405 -0.089704 1.644896 14 1 0 -1.143079 -0.085090 2.884584 15 1 0 -3.297036 -0.084942 1.664142 16 1 0 -3.309820 -0.086874 -0.814988 17 1 0 1.374741 1.125411 -1.286382 18 5 0 2.760397 1.058461 -0.652491 19 1 0 3.270837 1.561067 -1.605966 20 1 0 2.479207 1.711310 0.304131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390484 0.000000 3 C 2.407048 1.391230 0.000000 4 C 2.784714 2.412534 1.390120 0.000000 5 C 2.414906 2.788083 2.410244 1.393758 0.000000 6 C 1.386334 2.402411 2.771705 2.405988 1.392683 7 H 2.144200 3.385830 3.856438 3.387259 2.144938 8 C 3.756222 4.281408 3.805988 2.544152 1.496844 9 C 5.029065 5.289126 4.486129 3.104310 2.633115 10 H 5.738226 6.129839 5.417844 4.065924 3.442158 11 H 5.059774 5.058170 4.070025 2.754618 2.753936 12 H 3.975014 4.784151 4.565698 3.432016 2.161064 13 H 3.867153 3.390642 2.144018 1.082536 2.153584 14 H 3.389325 2.148450 1.083568 2.144707 3.390730 15 H 2.148647 1.083312 2.149494 3.393665 3.871390 16 H 1.083470 2.150643 3.391214 3.868174 3.394534 17 H 4.065818 4.605895 4.170983 2.994033 2.069848 18 B 5.271773 5.539866 4.759038 3.430756 2.978559 19 H 6.027251 6.470558 5.822322 4.524478 3.863822 20 H 5.206102 5.229180 4.321552 3.134033 3.098082 6 7 8 9 10 6 C 0.000000 7 H 1.084761 0.000000 8 C 2.466086 2.637935 0.000000 9 C 3.846608 4.108087 1.525949 0.000000 10 H 4.484608 4.546132 2.189399 1.084527 0.000000 11 H 4.076260 4.561792 2.198592 1.084003 1.796407 12 H 2.593597 2.318113 1.087872 2.185436 2.362869 13 H 3.390934 4.285876 2.780617 2.792188 3.799543 14 H 3.855265 4.939985 4.684274 5.136325 6.094560 15 H 3.385033 4.281544 5.364424 6.351234 7.194113 16 H 2.143702 2.467829 4.609103 5.961835 6.592223 17 H 2.841597 2.927804 1.166333 2.175361 2.873769 18 B 4.110279 4.333642 1.886177 1.565175 2.293289 19 H 4.783742 4.764372 2.585200 2.391752 2.687319 20 H 4.268305 4.708297 2.541158 2.383271 3.308796 11 12 13 14 15 11 H 0.000000 12 H 2.993778 0.000000 13 H 2.197659 3.803423 0.000000 14 H 4.552278 5.526298 2.464051 0.000000 15 H 6.063068 5.844867 4.283486 2.475683 0.000000 16 H 6.064670 4.638971 4.950615 4.287377 2.479164 17 H 2.944604 1.716047 3.196827 5.020128 5.656505 18 B 2.297752 2.618289 3.121429 5.390337 6.585336 19 H 3.309142 2.915095 4.302531 6.508266 7.519302 20 H 2.689650 3.470022 2.696249 4.796535 6.200091 16 17 18 19 20 16 H 0.000000 17 H 4.861786 0.000000 18 B 6.179461 1.525235 0.000000 19 H 6.829818 1.971575 1.192592 0.000000 20 H 6.164312 2.023081 1.191808 2.073095 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0812074 1.0624300 0.9127541 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8512351903 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000154 -0.000080 -0.000096 Rot= 1.000000 0.000078 -0.000015 -0.000017 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.389666293 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18339603D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 4.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.39D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-09 4.91D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-12 1.75D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002283565 -0.000377134 0.001138579 2 6 -0.001108224 -0.000001032 0.001187889 3 6 -0.000662810 -0.000419241 0.000222441 4 6 -0.000970705 -0.000731724 -0.000730065 5 6 -0.001806728 -0.000963105 -0.000751252 6 6 -0.002807836 -0.001551273 0.000527133 7 1 -0.000301766 -0.000133199 0.000043145 8 6 -0.003205900 0.002495434 -0.004358876 9 6 0.002333721 0.004541504 0.001109294 10 1 -0.000159166 -0.000049625 0.000159880 11 1 -0.000377959 0.000128433 -0.000058434 12 1 -0.000168730 -0.001473274 0.000124373 13 1 -0.000058829 0.000000831 -0.000099229 14 1 0.000003461 -0.000003577 0.000019122 15 1 -0.000056062 0.000057744 0.000162806 16 1 -0.000226272 0.000015630 0.000153954 17 1 -0.000476871 -0.000542055 -0.001544462 18 5 0.011953187 -0.001449688 0.003017898 19 1 0.000512443 0.000109590 0.000091195 20 1 -0.000131390 0.000345761 -0.000415391 ------------------------------------------------------------------- Cartesian Forces: Max 0.011953187 RMS 0.002042666 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000694( 1) 3 C 2 0.004186( 2) 1 0.018510( 20) 4 C 3 0.005582( 3) 2 0.023675( 21) 1 0.033707( 38) 0 5 C 4 0.000232( 4) 3 0.018081( 22) 2 0.017715( 39) 0 6 C 1 -0.000629( 5) 2 0.007219( 23) 3 0.013599( 40) 0 7 H 6 -0.000043( 6) 1 -0.000618( 24) 2 -0.000237( 41) 0 8 C 5 0.009475( 7) 6 0.007911( 25) 1 0.005676( 42) 0 9 C 8 0.013156( 8) 5 0.005916( 26) 6 -0.013006( 43) 0 10 H 9 -0.000185( 9) 8 0.000039( 27) 5 -0.000246( 44) 0 11 H 9 -0.000123( 10) 8 -0.000783( 28) 5 -0.000045( 45) 0 12 H 8 -0.000084( 11) 5 -0.000308( 29) 6 -0.002757( 46) 0 13 H 4 -0.000101( 12) 5 -0.000114( 30) 6 0.000002( 47) 0 14 H 3 0.000019( 13) 4 -0.000007( 31) 5 -0.000007( 48) 0 15 H 2 0.000130( 14) 1 0.000230( 32) 6 -0.000102( 49) 0 16 H 1 0.000118( 15) 2 -0.000505( 33) 3 0.000027( 50) 0 17 H 8 -0.000543( 16) 2 0.001553( 34) 3 -0.005094( 51) 0 18 B 9 -0.000585( 17) 2 0.035253( 35) 3 0.021786( 52) 0 19 H 18 0.000306( 18) 1 0.000971( 36) 2 -0.001106( 53) 0 20 H 18 -0.000271( 19) 19 -0.000350( 37) 1 0.000858( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035252869 RMS 0.009895109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.06903 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371524 -0.090631 -0.274189 2 6 0 -2.363093 -0.089020 1.116287 3 6 0 -1.152140 -0.091587 1.801143 4 6 0 0.049425 -0.100817 1.102005 5 6 0 0.043424 -0.109238 -0.291726 6 6 0 -1.172737 -0.095820 -0.970383 7 1 0 -1.177547 -0.088770 -2.055116 8 6 0 1.287823 -0.024780 -1.119933 9 6 0 2.633525 -0.497957 -0.572360 10 1 0 3.185937 -1.105440 -1.280985 11 1 0 2.563842 -0.974741 0.398716 12 1 0 1.125803 -0.343662 -2.147376 13 1 0 0.986164 -0.089705 1.644492 14 1 0 -1.143055 -0.085110 2.884658 15 1 0 -3.297265 -0.084705 1.664807 16 1 0 -3.310734 -0.086821 -0.814363 17 1 0 1.372891 1.123275 -1.292502 18 5 0 2.764771 1.057990 -0.651398 19 1 0 3.273096 1.561446 -1.605559 20 1 0 2.478843 1.712685 0.302550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390503 0.000000 3 C 2.407052 1.391201 0.000000 4 C 2.784782 2.412589 1.390193 0.000000 5 C 2.415084 2.788232 2.410350 1.393770 0.000000 6 C 1.386292 2.402330 2.771606 2.405930 1.392768 7 H 2.144129 3.385753 3.856344 3.387185 2.144932 8 C 3.756386 4.281822 3.806648 2.544882 1.497193 9 C 5.030441 5.290081 4.486638 3.104641 2.634100 10 H 5.738366 6.129581 5.417225 4.065172 3.441865 11 H 5.058882 5.057084 4.068819 2.753299 2.752873 12 H 3.975443 4.784217 4.565454 3.431624 2.161003 13 H 3.867222 3.390653 2.144035 1.082541 2.153621 14 H 3.389319 2.148405 1.083572 2.144785 3.390831 15 H 2.148659 1.083313 2.149463 3.393720 3.871540 16 H 1.083474 2.150683 3.391226 3.868246 3.394706 17 H 4.065855 4.607549 4.174005 2.997271 2.070779 18 B 5.276660 5.543946 4.762213 3.433709 2.982870 19 H 6.030227 6.472953 5.824161 4.526155 3.866280 20 H 5.206788 5.229977 4.322640 3.135282 3.099006 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 C 2.466123 2.637557 0.000000 9 C 3.848086 4.109777 1.527956 0.000000 10 H 4.484846 4.546745 2.190114 1.084594 0.000000 11 H 4.075408 4.561165 2.199305 1.084051 1.795962 12 H 2.594228 2.319246 1.087922 2.185797 2.361163 13 H 3.390939 4.285878 2.781594 2.791936 3.798571 14 H 3.855170 4.939896 4.685035 5.136534 6.093753 15 H 3.384962 4.281478 5.364829 6.352162 7.193851 16 H 2.143701 2.467785 4.609115 5.963373 6.592575 17 H 2.840805 2.924955 1.164065 2.176280 2.873054 18 B 4.115458 4.339049 1.890315 1.563471 2.292202 19 H 4.787004 4.767969 2.587133 2.391170 2.687978 20 H 4.269085 4.708823 2.541806 2.382506 3.308987 11 12 13 14 15 11 H 0.000000 12 H 2.991455 0.000000 13 H 2.196433 3.802928 0.000000 14 H 4.551092 5.525933 2.464063 0.000000 15 H 6.061990 5.844940 4.283479 2.475612 0.000000 16 H 6.063876 4.639585 4.950687 4.287375 2.479207 17 H 2.946226 1.715740 3.201065 5.023828 5.658202 18 B 2.296759 2.624651 3.122780 5.392724 6.589296 19 H 3.309441 2.921279 4.303393 6.509653 7.521618 20 H 2.690489 3.472956 2.697686 4.797655 6.200788 16 17 18 19 20 16 H 0.000000 17 H 4.860997 0.000000 18 B 6.184570 1.533821 0.000000 19 H 6.832978 1.975038 1.192596 0.000000 20 H 6.164813 2.028479 1.191804 2.072339 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0809185 1.0616542 0.9120521 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7706885750 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000142 -0.000080 -0.000091 Rot= 1.000000 0.000076 -0.000014 -0.000016 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.389871274 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18350248D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 4.38D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-09 4.93D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-12 1.77D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002264482 -0.000399307 0.001158526 2 6 -0.001120405 -0.000001173 0.001204912 3 6 -0.000648846 -0.000425071 0.000203414 4 6 -0.000966863 -0.000709828 -0.000766240 5 6 -0.001733133 -0.000842701 -0.000805748 6 6 -0.002767207 -0.001522571 0.000512651 7 1 -0.000303810 -0.000134694 0.000041879 8 6 -0.002958508 0.002160529 -0.004201763 9 6 0.002018171 0.004292115 0.001035986 10 1 -0.000131881 -0.000030129 0.000164025 11 1 -0.000355007 0.000142761 -0.000046125 12 1 -0.000152877 -0.001401059 0.000119023 13 1 -0.000060077 -0.000001240 -0.000099601 14 1 0.000008256 -0.000005925 0.000017463 15 1 -0.000056676 0.000058851 0.000164940 16 1 -0.000223909 0.000010536 0.000154304 17 1 -0.000441520 -0.000505018 -0.001476747 18 5 0.011608914 -0.001093453 0.002878722 19 1 0.000597987 0.000077797 0.000109639 20 1 -0.000048126 0.000329581 -0.000369260 ------------------------------------------------------------------- Cartesian Forces: Max 0.011608914 RMS 0.001962917 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000737( 1) 3 C 2 0.004142( 2) 1 0.018368( 20) 4 C 3 0.005484( 3) 2 0.023438( 21) 1 0.033471( 38) 0 5 C 4 0.000145( 4) 3 0.017853( 22) 2 0.017576( 39) 0 6 C 1 -0.000540( 5) 2 0.007284( 23) 3 0.013560( 40) 0 7 H 6 -0.000042( 6) 1 -0.000623( 24) 2 -0.000240( 41) 0 8 C 5 0.009315( 7) 6 0.008048( 25) 1 0.005490( 42) 0 9 C 8 0.012696( 8) 5 0.005815( 26) 6 -0.012965( 43) 0 10 H 9 -0.000178( 9) 8 0.000077( 27) 5 -0.000197( 44) 0 11 H 9 -0.000114( 10) 8 -0.000745( 28) 5 -0.000084( 45) 0 12 H 8 -0.000082( 11) 5 -0.000278( 29) 6 -0.002622( 46) 0 13 H 4 -0.000102( 12) 5 -0.000113( 30) 6 -0.000001( 47) 0 14 H 3 0.000017( 13) 4 -0.000017( 31) 5 -0.000011( 48) 0 15 H 2 0.000132( 14) 1 0.000233( 32) 6 -0.000104( 49) 0 16 H 1 0.000116( 15) 2 -0.000504( 33) 3 0.000018( 50) 0 17 H 8 -0.000504( 16) 2 0.001519( 34) 3 -0.004848( 51) 0 18 B 9 -0.000297( 17) 2 0.034745( 35) 3 0.021408( 52) 0 19 H 18 0.000344( 18) 1 0.000982( 36) 2 -0.001062( 53) 0 20 H 18 -0.000231( 19) 19 -0.000466( 37) 1 0.000725( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034745025 RMS 0.009782428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.10881 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372322 -0.090776 -0.273776 2 6 0 -2.363492 -0.089021 1.116716 3 6 0 -1.152367 -0.091739 1.801211 4 6 0 0.049083 -0.101064 1.101728 5 6 0 0.042823 -0.109517 -0.292020 6 6 0 -1.173709 -0.096353 -0.970205 7 1 0 -1.178831 -0.089340 -2.054943 8 6 0 1.286816 -0.024067 -1.121391 9 6 0 2.634189 -0.496478 -0.572005 10 1 0 3.185432 -1.105536 -1.280288 11 1 0 2.562388 -0.974117 0.398548 12 1 0 1.125184 -0.349430 -2.146916 13 1 0 0.985908 -0.089715 1.644071 14 1 0 -1.143010 -0.085140 2.884728 15 1 0 -3.297504 -0.084456 1.665506 16 1 0 -3.311672 -0.086788 -0.813712 17 1 0 1.371107 1.121201 -1.298580 18 5 0 2.769186 1.057626 -0.650313 19 1 0 3.275767 1.561718 -1.605066 20 1 0 2.478791 1.714054 0.301086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390521 0.000000 3 C 2.407044 1.391173 0.000000 4 C 2.784837 2.412652 1.390269 0.000000 5 C 2.415286 2.788424 2.410480 1.393788 0.000000 6 C 1.386260 2.402265 2.771502 2.405857 1.392859 7 H 2.144057 3.385682 3.856246 3.387105 2.144933 8 C 3.756620 4.282300 3.807335 2.545618 1.497557 9 C 5.031768 5.290994 4.487090 3.104916 2.635016 10 H 5.738591 6.129395 5.416634 4.064436 3.441615 11 H 5.058031 5.056031 4.067612 2.751979 2.751841 12 H 3.975940 4.784346 4.565233 3.431233 2.160949 13 H 3.867279 3.390661 2.144043 1.082547 2.153661 14 H 3.389305 2.148361 1.083577 2.144861 3.390947 15 H 2.148678 1.083315 2.149438 3.393784 3.871734 16 H 1.083478 2.150722 3.391231 3.868305 3.394895 17 H 4.066003 4.609287 4.177063 3.000526 2.071755 18 B 5.281639 5.548114 4.765458 3.436738 2.987248 19 H 6.033571 6.475668 5.826235 4.528031 3.868985 20 H 5.207799 5.231064 4.323953 3.136743 3.100182 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 C 2.466226 2.637270 0.000000 9 C 3.849513 4.111445 1.529840 0.000000 10 H 4.485165 4.547475 2.190790 1.084659 0.000000 11 H 4.074601 4.560610 2.199976 1.084098 1.795534 12 H 2.594919 2.320472 1.087973 2.186107 2.359526 13 H 3.390934 4.285884 2.782560 2.791644 3.797587 14 H 3.855071 4.939802 4.685806 5.136675 6.092944 15 H 3.384911 4.281418 5.365300 6.353047 7.193661 16 H 2.143704 2.467726 4.609197 5.964858 6.593019 17 H 2.840134 2.922273 1.161956 2.177193 2.872362 18 B 4.120731 4.344577 1.894570 1.561920 2.291157 19 H 4.790625 4.771983 2.589320 2.390608 2.688473 20 H 4.270189 4.709703 2.542697 2.381782 3.309104 11 12 13 14 15 11 H 0.000000 12 H 2.989176 0.000000 13 H 2.195173 3.802424 0.000000 14 H 4.549873 5.525576 2.464050 0.000000 15 H 6.060942 5.845078 4.283470 2.475550 0.000000 16 H 6.063127 4.640270 4.950748 4.287371 2.479260 17 H 2.947839 1.715490 3.205292 5.027536 5.659978 18 B 2.295835 2.631039 3.124207 5.395156 6.593338 19 H 3.309658 2.927643 4.304367 6.511220 7.524256 20 H 2.691236 3.476051 2.699239 4.798932 6.201763 16 17 18 19 20 16 H 0.000000 17 H 4.860325 0.000000 18 B 6.189767 1.542373 0.000000 19 H 6.836532 1.978817 1.192597 0.000000 20 H 6.165652 2.034053 1.191800 2.071664 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0805859 1.0608547 0.9113370 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6874082434 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000130 -0.000080 -0.000086 Rot= 1.000000 0.000075 -0.000013 -0.000014 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.390068514 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18338269D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 4.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-09 4.94D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-12 1.78D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002239699 -0.000420503 0.001175204 2 6 -0.001128179 -0.000001814 0.001218754 3 6 -0.000632682 -0.000429562 0.000183422 4 6 -0.000961034 -0.000684972 -0.000801614 5 6 -0.001665137 -0.000731976 -0.000855280 6 6 -0.002724173 -0.001489672 0.000496764 7 1 -0.000305064 -0.000136044 0.000040525 8 6 -0.002731386 0.001864714 -0.004049296 9 6 0.001737733 0.004066621 0.000973093 10 1 -0.000109045 -0.000014479 0.000167649 11 1 -0.000334955 0.000153963 -0.000035351 12 1 -0.000138566 -0.001332450 0.000113824 13 1 -0.000060934 -0.000003408 -0.000100243 14 1 0.000013097 -0.000008451 0.000015733 15 1 -0.000057009 0.000059416 0.000166615 16 1 -0.000221040 0.000005101 0.000154392 17 1 -0.000410656 -0.000473015 -0.001410092 18 5 0.011278189 -0.000792077 0.002751600 19 1 0.000666748 0.000051402 0.000124013 20 1 0.000023791 0.000317207 -0.000329713 ------------------------------------------------------------------- Cartesian Forces: Max 0.011278189 RMS 0.001890418 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000781( 1) 3 C 2 0.004090( 2) 1 0.018194( 20) 4 C 3 0.005370( 3) 2 0.023145( 21) 1 0.033151( 38) 0 5 C 4 0.000053( 4) 3 0.017578( 22) 2 0.017393( 39) 0 6 C 1 -0.000450( 5) 2 0.007341( 23) 3 0.013476( 40) 0 7 H 6 -0.000040( 6) 1 -0.000625( 24) 2 -0.000242( 41) 0 8 C 5 0.009142( 7) 6 0.008176( 25) 1 0.005301( 42) 0 9 C 8 0.012258( 8) 5 0.005694( 26) 6 -0.012878( 43) 0 10 H 9 -0.000172( 9) 8 0.000110( 27) 5 -0.000157( 44) 0 11 H 9 -0.000107( 10) 8 -0.000712( 28) 5 -0.000116( 45) 0 12 H 8 -0.000080( 11) 5 -0.000251( 29) 6 -0.002493( 46) 0 13 H 4 -0.000103( 12) 5 -0.000113( 30) 6 -0.000005( 47) 0 14 H 3 0.000016( 13) 4 -0.000027( 31) 5 -0.000015( 48) 0 15 H 2 0.000133( 14) 1 0.000236( 32) 6 -0.000105( 49) 0 16 H 1 0.000113( 15) 2 -0.000501( 33) 3 0.000008( 50) 0 17 H 8 -0.000471( 16) 2 0.001477( 34) 3 -0.004612( 51) 0 18 B 9 -0.000052( 17) 2 0.034198( 35) 3 0.021008( 52) 0 19 H 18 0.000374( 18) 1 0.000980( 36) 2 -0.001025( 53) 0 20 H 18 -0.000197( 19) 19 -0.000568( 37) 1 0.000612( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034198365 RMS 0.009652542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.14860 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373139 -0.090934 -0.273342 2 6 0 -2.363907 -0.089022 1.117166 3 6 0 -1.152596 -0.091897 1.801275 4 6 0 0.048732 -0.101310 1.101427 5 6 0 0.042223 -0.109767 -0.292343 6 6 0 -1.174701 -0.096894 -0.970025 7 1 0 -1.180166 -0.089938 -2.054769 8 6 0 1.285853 -0.023429 -1.122848 9 6 0 2.634780 -0.495022 -0.571658 10 1 0 3.184998 -1.105574 -1.279549 11 1 0 2.560963 -0.973427 0.398417 12 1 0 1.124602 -0.355119 -2.146459 13 1 0 0.985641 -0.089735 1.643631 14 1 0 -1.142942 -0.085183 2.884793 15 1 0 -3.297754 -0.084196 1.666237 16 1 0 -3.312631 -0.086778 -0.813037 17 1 0 1.369383 1.119184 -1.304595 18 5 0 2.773635 1.057360 -0.649236 19 1 0 3.278804 1.561894 -1.604500 20 1 0 2.479029 1.715425 0.299727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390540 0.000000 3 C 2.407023 1.391146 0.000000 4 C 2.784880 2.412721 1.390347 0.000000 5 C 2.415510 2.788657 2.410632 1.393811 0.000000 6 C 1.386238 2.402216 2.771393 2.405769 1.392955 7 H 2.143984 3.385619 3.856143 3.387018 2.144941 8 C 3.756919 4.282839 3.808047 2.546357 1.497935 9 C 5.033044 5.291865 4.487487 3.105136 2.635866 10 H 5.738888 6.129272 5.416064 4.063713 3.441402 11 H 5.057214 5.055009 4.066402 2.750657 2.750838 12 H 3.976500 4.784532 4.565033 3.430842 2.160900 13 H 3.867323 3.390669 2.144041 1.082552 2.153702 14 H 3.389282 2.148319 1.083582 2.144934 3.391078 15 H 2.148703 1.083316 2.149418 3.393858 3.871968 16 H 1.083483 2.150760 3.391225 3.868352 3.395099 17 H 4.066244 4.611089 4.180135 3.003776 2.072759 18 B 5.286696 5.552360 4.768762 3.439831 2.991683 19 H 6.037241 6.478671 5.828519 4.530084 3.871907 20 H 5.209115 5.232424 4.325478 3.138406 3.101596 6 7 8 9 10 6 C 0.000000 7 H 1.084780 0.000000 8 C 2.466389 2.637072 0.000000 9 C 3.850890 4.113092 1.531606 0.000000 10 H 4.485557 4.548312 2.191426 1.084723 0.000000 11 H 4.073835 4.560123 2.200602 1.084143 1.795120 12 H 2.595664 2.321784 1.088025 2.186369 2.357954 13 H 3.390919 4.285893 2.783511 2.791312 3.796589 14 H 3.854967 4.939704 4.686582 5.136751 6.092127 15 H 3.384878 4.281367 5.365831 6.353890 7.193535 16 H 2.143710 2.467654 4.609344 5.966292 6.593540 17 H 2.839568 2.919749 1.159989 2.178093 2.871695 18 B 4.126083 4.350213 1.898923 1.560509 2.290153 19 H 4.794564 4.776369 2.591736 2.390070 2.688825 20 H 4.271594 4.710912 2.543817 2.381101 3.309160 11 12 13 14 15 11 H 0.000000 12 H 2.986944 0.000000 13 H 2.193880 3.801911 0.000000 14 H 4.548621 5.525226 2.464015 0.000000 15 H 6.059923 5.845279 4.283458 2.475498 0.000000 16 H 6.062415 4.641019 4.950795 4.287365 2.479321 17 H 2.949430 1.715291 3.209483 5.031228 5.661814 18 B 2.294974 2.637439 3.125698 5.397624 6.597449 19 H 3.309808 2.934152 4.305442 6.512945 7.527181 20 H 2.691910 3.479289 2.700905 4.800357 6.203000 16 17 18 19 20 16 H 0.000000 17 H 4.859757 0.000000 18 B 6.195040 1.550884 0.000000 19 H 6.840435 1.982883 1.192593 0.000000 20 H 6.166807 2.039772 1.191794 2.071061 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0802185 1.0600351 0.9106111 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6018794713 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000119 -0.000080 -0.000080 Rot= 1.000000 0.000074 -0.000012 -0.000013 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.390258730 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18310942D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.86D-09 4.95D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-12 1.80D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002210049 -0.000440560 0.001188494 2 6 -0.001131477 -0.000003054 0.001229442 3 6 -0.000614455 -0.000432634 0.000162941 4 6 -0.000953272 -0.000657708 -0.000835722 5 6 -0.001602553 -0.000631251 -0.000899625 6 6 -0.002679263 -0.001453256 0.000479575 7 1 -0.000305589 -0.000137159 0.000039048 8 6 -0.002525118 0.001605113 -0.003901836 9 6 0.001490208 0.003863219 0.000919822 10 1 -0.000090208 -0.000002089 0.000170758 11 1 -0.000317460 0.000162595 -0.000025953 12 1 -0.000125685 -0.001267532 0.000108874 13 1 -0.000061474 -0.000005563 -0.000101130 14 1 0.000017905 -0.000011079 0.000013936 15 1 -0.000057087 0.000059437 0.000167840 16 1 -0.000217828 -0.000000563 0.000154193 17 1 -0.000383795 -0.000445181 -0.001345262 18 5 0.010961206 -0.000540027 0.002635816 19 1 0.000720536 0.000029536 0.000134820 20 1 0.000085460 0.000307756 -0.000296032 ------------------------------------------------------------------- Cartesian Forces: Max 0.010961206 RMS 0.001824293 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000826( 1) 3 C 2 0.004030( 2) 1 0.017993( 20) 4 C 3 0.005241( 3) 2 0.022803( 21) 1 0.032759( 38) 0 5 C 4 -0.000043( 4) 3 0.017261( 22) 2 0.017170( 39) 0 6 C 1 -0.000360( 5) 2 0.007391( 23) 3 0.013352( 40) 0 7 H 6 -0.000039( 6) 1 -0.000626( 24) 2 -0.000244( 41) 0 8 C 5 0.008958( 7) 6 0.008293( 25) 1 0.005111( 42) 0 9 C 8 0.011842( 8) 5 0.005556( 26) 6 -0.012752( 43) 0 10 H 9 -0.000167( 9) 8 0.000137( 27) 5 -0.000125( 44) 0 11 H 9 -0.000099( 10) 8 -0.000683( 28) 5 -0.000141( 45) 0 12 H 8 -0.000077( 11) 5 -0.000226( 29) 6 -0.002371( 46) 0 13 H 4 -0.000104( 12) 5 -0.000114( 30) 6 -0.000009( 47) 0 14 H 3 0.000014( 13) 4 -0.000037( 31) 5 -0.000020( 48) 0 15 H 2 0.000134( 14) 1 0.000238( 32) 6 -0.000105( 49) 0 16 H 1 0.000111( 15) 2 -0.000497( 33) 3 -0.000002( 50) 0 17 H 8 -0.000442( 16) 2 0.001428( 34) 3 -0.004388( 51) 0 18 B 9 0.000152( 17) 2 0.033621( 35) 3 0.020594( 52) 0 19 H 18 0.000398( 18) 1 0.000967( 36) 2 -0.000993( 53) 0 20 H 18 -0.000167( 19) 19 -0.000657( 37) 1 0.000517( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033621305 RMS 0.009508169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.18839 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373972 -0.091105 -0.272888 2 6 0 -2.364337 -0.089023 1.117635 3 6 0 -1.152826 -0.092062 1.801333 4 6 0 0.048371 -0.101555 1.101103 5 6 0 0.041625 -0.109989 -0.292692 6 6 0 -1.175710 -0.097438 -0.969847 7 1 0 -1.181548 -0.090560 -2.054596 8 6 0 1.284930 -0.022862 -1.124301 9 6 0 2.635304 -0.493589 -0.571317 10 1 0 3.184627 -1.105563 -1.278772 11 1 0 2.559561 -0.972679 0.398322 12 1 0 1.124055 -0.360722 -2.146008 13 1 0 0.985362 -0.089765 1.643171 14 1 0 -1.142850 -0.085239 2.884852 15 1 0 -3.298012 -0.083928 1.666999 16 1 0 -3.313609 -0.086794 -0.812340 17 1 0 1.367711 1.117216 -1.310533 18 5 0 2.778110 1.057180 -0.648168 19 1 0 3.282160 1.561987 -1.603872 20 1 0 2.479533 1.716805 0.298461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390558 0.000000 3 C 2.406988 1.391118 0.000000 4 C 2.784908 2.412797 1.390427 0.000000 5 C 2.415752 2.788927 2.410804 1.393837 0.000000 6 C 1.386226 2.402183 2.771279 2.405665 1.393055 7 H 2.143912 3.385563 3.856036 3.386925 2.144956 8 C 3.757276 4.283433 3.808776 2.547095 1.498323 9 C 5.034273 5.292697 4.487831 3.105302 2.636656 10 H 5.739247 6.129202 5.415508 4.062996 3.441218 11 H 5.056427 5.054011 4.065187 2.749334 2.749861 12 H 3.977118 4.784774 4.564851 3.430451 2.160856 13 H 3.867352 3.390674 2.144031 1.082557 2.153745 14 H 3.389250 2.148278 1.083586 2.145002 3.391221 15 H 2.148735 1.083318 2.149404 3.393940 3.872240 16 H 1.083487 2.150797 3.391209 3.868384 3.395316 17 H 4.066564 4.612937 4.183201 3.007000 2.073774 18 B 5.291819 5.556672 4.772114 3.442977 2.996164 19 H 6.041197 6.481925 5.830986 4.532290 3.875017 20 H 5.210710 5.234037 4.327200 3.140258 3.103230 6 7 8 9 10 6 C 0.000000 7 H 1.084787 0.000000 8 C 2.466611 2.636958 0.000000 9 C 3.852219 4.114719 1.533260 0.000000 10 H 4.486011 4.549244 2.192020 1.084786 0.000000 11 H 4.073105 4.559698 2.201186 1.084188 1.794717 12 H 2.596458 2.323177 1.088078 2.186591 2.356447 13 H 3.390893 4.285905 2.784443 2.790939 3.795572 14 H 3.854858 4.939602 4.687357 5.136760 6.091296 15 H 3.384864 4.281324 5.366418 6.354693 7.193463 16 H 2.143719 2.467569 4.609552 5.967675 6.594128 17 H 2.839092 2.917374 1.158150 2.178974 2.871052 18 B 4.131503 4.355943 1.903360 1.559226 2.289187 19 H 4.798779 4.781083 2.594351 2.389557 2.689056 20 H 4.273276 4.712427 2.545146 2.380466 3.309167 11 12 13 14 15 11 H 0.000000 12 H 2.984758 0.000000 13 H 2.192554 3.801385 0.000000 14 H 4.547333 5.524880 2.463956 0.000000 15 H 6.058926 5.845538 4.283445 2.475457 0.000000 16 H 6.061735 4.641828 4.950828 4.287357 2.479390 17 H 2.950993 1.715134 3.213622 5.034886 5.663693 18 B 2.294174 2.643836 3.127246 5.400119 6.601620 19 H 3.309903 2.940771 4.306606 6.514807 7.530358 20 H 2.692527 3.482652 2.702682 4.801921 6.204480 16 17 18 19 20 16 H 0.000000 17 H 4.859279 0.000000 18 B 6.200377 1.559346 0.000000 19 H 6.844645 1.987205 1.192588 0.000000 20 H 6.168253 2.045610 1.191788 2.070519 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0798243 1.0591986 0.9098765 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5145503496 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000109 -0.000080 -0.000076 Rot= 1.000000 0.000072 -0.000011 -0.000012 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.390442525 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18273051D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.84D-09 4.96D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.40D-12 1.81D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002176292 -0.000459350 0.001198326 2 6 -0.001130382 -0.000004986 0.001236872 3 6 -0.000594441 -0.000434237 0.000142357 4 6 -0.000943754 -0.000628566 -0.000868030 5 6 -0.001545300 -0.000540514 -0.000938859 6 6 -0.002633093 -0.001414015 0.000461262 7 1 -0.000305426 -0.000137968 0.000037510 8 6 -0.002339381 0.001378583 -0.003759619 9 6 0.001272893 0.003679879 0.000875209 10 1 -0.000074865 0.000007550 0.000173337 11 1 -0.000302176 0.000169128 -0.000017708 12 1 -0.000114135 -0.001206347 0.000104222 13 1 -0.000061663 -0.000007611 -0.000102176 14 1 0.000022625 -0.000013733 0.000012141 15 1 -0.000056881 0.000058925 0.000168620 16 1 -0.000214279 -0.000006351 0.000153774 17 1 -0.000360489 -0.000420759 -0.001282848 18 5 0.010657728 -0.000331521 0.002530474 19 1 0.000761272 0.000011415 0.000142554 20 1 0.000138042 0.000300478 -0.000267419 ------------------------------------------------------------------- Cartesian Forces: Max 0.010657728 RMS 0.001763697 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000872( 1) 3 C 2 0.003963( 2) 1 0.017772( 20) 4 C 3 0.005102( 3) 2 0.022421( 21) 1 0.032307( 38) 0 5 C 4 -0.000142( 4) 3 0.016908( 22) 2 0.016915( 39) 0 6 C 1 -0.000271( 5) 2 0.007435( 23) 3 0.013195( 40) 0 7 H 6 -0.000037( 6) 1 -0.000626( 24) 2 -0.000246( 41) 0 8 C 5 0.008764( 7) 6 0.008399( 25) 1 0.004921( 42) 0 9 C 8 0.011449( 8) 5 0.005404( 26) 6 -0.012595( 43) 0 10 H 9 -0.000163( 9) 8 0.000159( 27) 5 -0.000100( 44) 0 11 H 9 -0.000093( 10) 8 -0.000657( 28) 5 -0.000162( 45) 0 12 H 8 -0.000075( 11) 5 -0.000204( 29) 6 -0.002257( 46) 0 13 H 4 -0.000105( 12) 5 -0.000116( 30) 6 -0.000012( 47) 0 14 H 3 0.000012( 13) 4 -0.000046( 31) 5 -0.000024( 48) 0 15 H 2 0.000134( 14) 1 0.000240( 32) 6 -0.000104( 49) 0 16 H 1 0.000108( 15) 2 -0.000493( 33) 3 -0.000012( 50) 0 17 H 8 -0.000417( 16) 2 0.001376( 34) 3 -0.004175( 51) 0 18 B 9 0.000321( 17) 2 0.033022( 35) 3 0.020170( 52) 0 19 H 18 0.000416( 18) 1 0.000945( 36) 2 -0.000965( 53) 0 20 H 18 -0.000142( 19) 19 -0.000734( 37) 1 0.000437( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033021501 RMS 0.009351962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.22818 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374819 -0.091289 -0.272416 2 6 0 -2.364779 -0.089026 1.118121 3 6 0 -1.153055 -0.092232 1.801385 4 6 0 0.048003 -0.101796 1.100756 5 6 0 0.041029 -0.110186 -0.293068 6 6 0 -1.176735 -0.097985 -0.969669 7 1 0 -1.182974 -0.091206 -2.054425 8 6 0 1.284045 -0.022358 -1.125748 9 6 0 2.635766 -0.492177 -0.570981 10 1 0 3.184308 -1.105512 -1.277958 11 1 0 2.558181 -0.971879 0.398259 12 1 0 1.123542 -0.366233 -2.145561 13 1 0 0.985074 -0.089805 1.642691 14 1 0 -1.142734 -0.085309 2.884905 15 1 0 -3.298277 -0.083655 1.667788 16 1 0 -3.314602 -0.086837 -0.811623 17 1 0 1.366083 1.115292 -1.316384 18 5 0 2.782608 1.057075 -0.647107 19 1 0 3.285790 1.562004 -1.603194 20 1 0 2.480281 1.718201 0.297275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390576 0.000000 3 C 2.406940 1.391091 0.000000 4 C 2.784920 2.412879 1.390508 0.000000 5 C 2.416011 2.789232 2.410994 1.393867 0.000000 6 C 1.386223 2.402166 2.771161 2.405548 1.393157 7 H 2.143840 3.385516 3.855926 3.386825 2.144976 8 C 3.757688 4.284077 3.809520 2.547829 1.498719 9 C 5.035456 5.293491 4.488122 3.105418 2.637388 10 H 5.739657 6.129177 5.414961 4.062282 3.441059 11 H 5.055664 5.053036 4.063965 2.748007 2.748909 12 H 3.977788 4.785065 4.564685 3.430056 2.160816 13 H 3.867367 3.390677 2.144012 1.082562 2.153787 14 H 3.389210 2.148240 1.083591 2.145067 3.391375 15 H 2.148773 1.083319 2.149395 3.394031 3.872548 16 H 1.083492 2.150833 3.391183 3.868402 3.395542 17 H 4.066947 4.614817 4.186246 3.010183 2.074787 18 B 5.296998 5.561041 4.775506 3.446168 3.000683 19 H 6.045399 6.485398 5.833609 4.534627 3.878289 20 H 5.212562 5.235883 4.329105 3.142284 3.105069 6 7 8 9 10 6 C 0.000000 7 H 1.084795 0.000000 8 C 2.466884 2.636924 0.000000 9 C 3.853505 4.116329 1.534811 0.000000 10 H 4.486518 4.550261 2.192576 1.084848 0.000000 11 H 4.072409 4.559329 2.201729 1.084233 1.794324 12 H 2.597297 2.324642 1.088132 2.186775 2.355000 13 H 3.390857 4.285919 2.785352 2.790525 3.794533 14 H 3.854745 4.939497 4.688129 5.136706 6.090446 15 H 3.384868 4.281288 5.367055 6.355458 7.193436 16 H 2.143730 2.467471 4.609814 5.969011 6.594770 17 H 2.838693 2.915139 1.156425 2.179834 2.870433 18 B 4.136980 4.361758 1.907869 1.558056 2.288257 19 H 4.803233 4.786081 2.597141 2.389070 2.689186 20 H 4.275213 4.714222 2.546668 2.379877 3.309134 11 12 13 14 15 11 H 0.000000 12 H 2.982619 0.000000 13 H 2.191194 3.800847 0.000000 14 H 4.546007 5.524537 2.463875 0.000000 15 H 6.057949 5.845850 4.283429 2.475428 0.000000 16 H 6.061080 4.642690 4.950847 4.287345 2.479467 17 H 2.952521 1.715015 3.217693 5.038495 5.665599 18 B 2.293429 2.650221 3.128840 5.402634 6.605843 19 H 3.309954 2.947470 4.307846 6.516785 7.533754 20 H 2.693102 3.486123 2.704566 4.803615 6.206185 16 17 18 19 20 16 H 0.000000 17 H 4.858880 0.000000 18 B 6.205769 1.567757 0.000000 19 H 6.849119 1.991754 1.192580 0.000000 20 H 6.169967 2.051543 1.191783 2.070029 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0794104 1.0583480 0.9091353 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4258232617 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000100 -0.000080 -0.000071 Rot= 1.000000 0.000071 -0.000010 -0.000011 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.390620412 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18227763D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.83D-09 4.97D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.39D-12 1.83D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002139174 -0.000476783 0.001204737 2 6 -0.001125039 -0.000007695 0.001241075 3 6 -0.000572882 -0.000434356 0.000122044 4 6 -0.000932596 -0.000598053 -0.000898135 5 6 -0.001493140 -0.000459488 -0.000973054 6 6 -0.002586131 -0.001372613 0.000442007 7 1 -0.000304632 -0.000138417 0.000035909 8 6 -0.002173377 0.001181894 -0.003622778 9 6 0.001082843 0.003514435 0.000838220 10 1 -0.000062536 0.000014911 0.000175412 11 1 -0.000288767 0.000173986 -0.000010446 12 1 -0.000103806 -0.001148873 0.000099928 13 1 -0.000061540 -0.000009472 -0.000103341 14 1 0.000027200 -0.000016339 0.000010369 15 1 -0.000056402 0.000057904 0.000168976 16 1 -0.000210490 -0.000012161 0.000153145 17 1 -0.000340310 -0.000399151 -0.001223256 18 5 0.010367223 -0.000160815 0.002434596 19 1 0.000790860 -0.000003650 0.000147702 20 1 0.000182698 0.000294735 -0.000243110 ------------------------------------------------------------------- Cartesian Forces: Max 0.010367223 RMS 0.001707848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000918( 1) 3 C 2 0.003892( 2) 1 0.017533( 20) 4 C 3 0.004952( 3) 2 0.022003( 21) 1 0.031805( 38) 0 5 C 4 -0.000242( 4) 3 0.016525( 22) 2 0.016633( 39) 0 6 C 1 -0.000185( 5) 2 0.007472( 23) 3 0.013011( 40) 0 7 H 6 -0.000036( 6) 1 -0.000624( 24) 2 -0.000247( 41) 0 8 C 5 0.008563( 7) 6 0.008492( 25) 1 0.004732( 42) 0 9 C 8 0.011078( 8) 5 0.005242( 26) 6 -0.012411( 43) 0 10 H 9 -0.000159( 9) 8 0.000177( 27) 5 -0.000080( 44) 0 11 H 9 -0.000087( 10) 8 -0.000633( 28) 5 -0.000179( 45) 0 12 H 8 -0.000072( 11) 5 -0.000185( 29) 6 -0.002149( 46) 0 13 H 4 -0.000106( 12) 5 -0.000118( 30) 6 -0.000016( 47) 0 14 H 3 0.000010( 13) 4 -0.000056( 31) 5 -0.000029( 48) 0 15 H 2 0.000134( 14) 1 0.000241( 32) 6 -0.000102( 49) 0 16 H 1 0.000105( 15) 2 -0.000488( 33) 3 -0.000022( 50) 0 17 H 8 -0.000395( 16) 2 0.001320( 34) 3 -0.003976( 51) 0 18 B 9 0.000457( 17) 2 0.032406( 35) 3 0.019741( 52) 0 19 H 18 0.000429( 18) 1 0.000917( 36) 2 -0.000940( 53) 0 20 H 18 -0.000120( 19) 19 -0.000800( 37) 1 0.000370( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032405729 RMS 0.009186436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.26797 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375678 -0.091486 -0.271928 2 6 0 -2.365233 -0.089030 1.118624 3 6 0 -1.153283 -0.092408 1.801430 4 6 0 0.047628 -0.102031 1.100387 5 6 0 0.040434 -0.110357 -0.293468 6 6 0 -1.177773 -0.098533 -0.969494 7 1 0 -1.184441 -0.091874 -2.054256 8 6 0 1.283196 -0.021913 -1.127186 9 6 0 2.636171 -0.490784 -0.570647 10 1 0 3.184032 -1.105429 -1.277109 11 1 0 2.556817 -0.971034 0.398227 12 1 0 1.123059 -0.371651 -2.145118 13 1 0 0.984778 -0.089855 1.642190 14 1 0 -1.142592 -0.085394 2.884951 15 1 0 -3.298548 -0.083379 1.668603 16 1 0 -3.315608 -0.086910 -0.810886 17 1 0 1.364494 1.113406 -1.322140 18 5 0 2.787122 1.057035 -0.646053 19 1 0 3.289655 1.561956 -1.602474 20 1 0 2.481252 1.719615 0.296159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390593 0.000000 3 C 2.406878 1.391064 0.000000 4 C 2.784918 2.412965 1.390590 0.000000 5 C 2.416282 2.789569 2.411199 1.393898 0.000000 6 C 1.386227 2.402164 2.771039 2.405416 1.393262 7 H 2.143768 3.385476 3.855812 3.386719 2.145002 8 C 3.758146 4.284764 3.810274 2.548554 1.499121 9 C 5.036596 5.294250 4.488364 3.105485 2.638068 10 H 5.740108 6.129188 5.414417 4.061567 3.440919 11 H 5.054920 5.052077 4.062733 2.746675 2.747979 12 H 3.978504 4.785402 4.564532 3.429658 2.160778 13 H 3.867365 3.390678 2.143984 1.082566 2.153828 14 H 3.389162 2.148203 1.083596 2.145126 3.391536 15 H 2.148817 1.083321 2.149392 3.394128 3.872886 16 H 1.083497 2.150867 3.391147 3.868404 3.395775 17 H 4.067382 4.616714 4.189258 3.013315 2.075789 18 B 5.302224 5.565458 4.778931 3.449394 3.005232 19 H 6.049811 6.489059 5.836366 4.537075 3.881696 20 H 5.214650 5.237945 4.331179 3.144472 3.107097 6 7 8 9 10 6 C 0.000000 7 H 1.084802 0.000000 8 C 2.467206 2.636965 0.000000 9 C 3.854751 4.117923 1.536267 0.000000 10 H 4.487071 4.551351 2.193094 1.084910 0.000000 11 H 4.071741 4.559013 2.202232 1.084276 1.793938 12 H 2.598175 2.326174 1.088185 2.186929 2.353609 13 H 3.390810 4.285933 2.786236 2.790069 3.793470 14 H 3.854628 4.939388 4.688893 5.136589 6.089572 15 H 3.384889 4.281261 5.367736 6.356186 7.193444 16 H 2.143742 2.467360 4.610126 5.970301 6.595457 17 H 2.838358 2.913033 1.154801 2.180671 2.869838 18 B 4.142505 4.367647 1.912436 1.556989 2.287361 19 H 4.807889 4.791324 2.600080 2.388608 2.689230 20 H 4.277382 4.716274 2.548366 2.379331 3.309070 11 12 13 14 15 11 H 0.000000 12 H 2.980524 0.000000 13 H 2.189800 3.800294 0.000000 14 H 4.544643 5.524193 2.463773 0.000000 15 H 6.056986 5.846211 4.283412 2.475409 0.000000 16 H 6.060446 4.643600 4.950850 4.287331 2.479551 17 H 2.954012 1.714928 3.221688 5.042045 5.667522 18 B 2.292733 2.656586 3.130472 5.405163 6.610110 19 H 3.309969 2.954224 4.309150 6.518861 7.537339 20 H 2.693645 3.489687 2.706550 4.805429 6.208097 16 17 18 19 20 16 H 0.000000 17 H 4.858549 0.000000 18 B 6.211207 1.576116 0.000000 19 H 6.853821 1.996504 1.192570 0.000000 20 H 6.171925 2.057554 1.191777 2.069584 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0789829 1.0574861 0.9083891 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3360515698 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000093 -0.000079 -0.000067 Rot= 1.000000 0.000070 -0.000010 -0.000010 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.390792824 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18177184D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.82D-09 4.97D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.38D-12 1.84D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002099414 -0.000492800 0.001207812 2 6 -0.001115673 -0.000011250 0.001242137 3 6 -0.000550022 -0.000433005 0.000102311 4 6 -0.000919931 -0.000566633 -0.000925726 5 6 -0.001445771 -0.000387691 -0.001002357 6 6 -0.002538769 -0.001329671 0.000421983 7 1 -0.000303261 -0.000138467 0.000034259 8 6 -0.002025919 0.001011824 -0.003491348 9 6 0.000917030 0.003364783 0.000807796 10 1 -0.000052771 0.000020404 0.000177013 11 1 -0.000276929 0.000177523 -0.000004014 12 1 -0.000094593 -0.001095037 0.000096029 13 1 -0.000061132 -0.000011084 -0.000104574 14 1 0.000031583 -0.000018833 0.000008644 15 1 -0.000055663 0.000056407 0.000168930 16 1 -0.000206531 -0.000017899 0.000152329 17 1 -0.000322854 -0.000379872 -0.001166740 18 5 0.010088985 -0.000022478 0.002347183 19 1 0.000811104 -0.000016240 0.000150721 20 1 0.000220531 0.000290019 -0.000222390 ------------------------------------------------------------------- Cartesian Forces: Max 0.010088985 RMS 0.001656056 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000963( 1) 3 C 2 0.003816( 2) 1 0.017282( 20) 4 C 3 0.004795( 3) 2 0.021558( 21) 1 0.031264( 38) 0 5 C 4 -0.000342( 4) 3 0.016118( 22) 2 0.016331( 39) 0 6 C 1 -0.000100( 5) 2 0.007501( 23) 3 0.012807( 40) 0 7 H 6 -0.000034( 6) 1 -0.000621( 24) 2 -0.000247( 41) 0 8 C 5 0.008357( 7) 6 0.008574( 25) 1 0.004546( 42) 0 9 C 8 0.010727( 8) 5 0.005072( 26) 6 -0.012208( 43) 0 10 H 9 -0.000156( 9) 8 0.000191( 27) 5 -0.000065( 44) 0 11 H 9 -0.000081( 10) 8 -0.000613( 28) 5 -0.000193( 45) 0 12 H 8 -0.000070( 11) 5 -0.000168( 29) 6 -0.002048( 46) 0 13 H 4 -0.000106( 12) 5 -0.000121( 30) 6 -0.000019( 47) 0 14 H 3 0.000009( 13) 4 -0.000065( 31) 5 -0.000033( 48) 0 15 H 2 0.000133( 14) 1 0.000242( 32) 6 -0.000100( 49) 0 16 H 1 0.000102( 15) 2 -0.000482( 33) 3 -0.000032( 50) 0 17 H 8 -0.000376( 16) 2 0.001264( 34) 3 -0.003790( 51) 0 18 B 9 0.000566( 17) 2 0.031780( 35) 3 0.019311( 52) 0 19 H 18 0.000438( 18) 1 0.000883( 36) 2 -0.000918( 53) 0 20 H 18 -0.000102( 19) 19 -0.000856( 37) 1 0.000313( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031779844 RMS 0.009013888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.30776 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376546 -0.091694 -0.271423 2 6 0 -2.365696 -0.089035 1.119142 3 6 0 -1.153507 -0.092588 1.801469 4 6 0 0.047247 -0.102261 1.099995 5 6 0 0.039840 -0.110505 -0.293892 6 6 0 -1.178823 -0.099079 -0.969322 7 1 0 -1.185944 -0.092561 -2.054090 8 6 0 1.282378 -0.021520 -1.128614 9 6 0 2.636523 -0.489408 -0.570315 10 1 0 3.183790 -1.105319 -1.276228 11 1 0 2.555467 -0.970148 0.398224 12 1 0 1.122605 -0.376976 -2.144680 13 1 0 0.984476 -0.089914 1.641667 14 1 0 -1.142424 -0.085494 2.884990 15 1 0 -3.298822 -0.083103 1.669442 16 1 0 -3.316624 -0.087013 -0.810132 17 1 0 1.362936 1.111555 -1.327801 18 5 0 2.791651 1.057050 -0.645005 19 1 0 3.293718 1.561848 -1.601721 20 1 0 2.482425 1.721051 0.295104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390611 0.000000 3 C 2.406804 1.391037 0.000000 4 C 2.784900 2.413055 1.390672 0.000000 5 C 2.416563 2.789934 2.411417 1.393931 0.000000 6 C 1.386239 2.402177 2.770915 2.405271 1.393368 7 H 2.143696 3.385444 3.855695 3.386607 2.145033 8 C 3.758647 4.285489 3.811033 2.549268 1.499528 9 C 5.037694 5.294975 4.488558 3.105506 2.638700 10 H 5.740592 6.129227 5.413870 4.060845 3.440794 11 H 5.054192 5.051131 4.061489 2.745337 2.747069 12 H 3.979263 4.785780 4.564390 3.429253 2.160742 13 H 3.867349 3.390677 2.143949 1.082571 2.153868 14 H 3.389106 2.148167 1.083601 2.145182 3.391704 15 H 2.148866 1.083323 2.149395 3.394232 3.873253 16 H 1.083502 2.150899 3.391101 3.868390 3.396013 17 H 4.067858 4.618620 4.192228 3.016385 2.076773 18 B 5.307488 5.569916 4.782382 3.452649 3.009806 19 H 6.054402 6.492880 5.839236 4.539616 3.885217 20 H 5.216952 5.240203 4.333408 3.146809 3.109298 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 C 2.467569 2.637075 0.000000 9 C 3.855959 4.119505 1.537636 0.000000 10 H 4.487661 4.552507 2.193576 1.084970 0.000000 11 H 4.071101 4.558745 2.202699 1.084320 1.793558 12 H 2.599089 2.327766 1.088240 2.187055 2.352270 13 H 3.390754 4.285948 2.787092 2.789573 3.792379 14 H 3.854508 4.939276 4.689646 5.136411 6.088670 15 H 3.384927 4.281242 5.368455 6.356879 7.193480 16 H 2.143754 2.467238 4.610482 5.971548 6.596179 17 H 2.838077 2.911045 1.153266 2.181487 2.869268 18 B 4.148069 4.373601 1.917054 1.556013 2.286494 19 H 4.812715 4.796778 2.603147 2.388170 2.689203 20 H 4.279764 4.718562 2.550223 2.378828 3.308982 11 12 13 14 15 11 H 0.000000 12 H 2.978473 0.000000 13 H 2.188372 3.799724 0.000000 14 H 4.543238 5.523848 2.463651 0.000000 15 H 6.056033 5.846615 4.283394 2.475401 0.000000 16 H 6.059827 4.644551 4.950837 4.287315 2.479641 17 H 2.955465 1.714869 3.225600 5.045529 5.669450 18 B 2.292082 2.662925 3.132135 5.407700 6.614414 19 H 3.309955 2.961009 4.310508 6.521018 7.541085 20 H 2.694164 3.493332 2.708629 4.807353 6.210201 16 17 18 19 20 16 H 0.000000 17 H 4.858275 0.000000 18 B 6.216685 1.584426 0.000000 19 H 6.858716 2.001428 1.192560 0.000000 20 H 6.174108 2.063627 1.191772 2.069176 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0785466 1.0566153 0.9076393 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2455400644 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000086 -0.000079 -0.000063 Rot= 1.000000 0.000068 -0.000009 -0.000010 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.390960126 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18122738D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.81D-09 4.97D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-12 1.85D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002057668 -0.000507376 0.001207687 2 6 -0.001102569 -0.000015706 0.001240186 3 6 -0.000526102 -0.000430227 0.000083405 4 6 -0.000905898 -0.000534715 -0.000950577 5 6 -0.001402847 -0.000324496 -0.001026971 6 6 -0.002491326 -0.001285748 0.000401366 7 1 -0.000301371 -0.000138097 0.000032575 8 6 -0.001895571 0.000865247 -0.003365288 9 6 0.000772486 0.003228963 0.000782906 10 1 -0.000045159 0.000024380 0.000178175 11 1 -0.000266397 0.000180031 0.000001721 12 1 -0.000086395 -0.001044721 0.000092548 13 1 -0.000060464 -0.000012403 -0.000105835 14 1 0.000035738 -0.000021159 0.000006988 15 1 -0.000054679 0.000054477 0.000168511 16 1 -0.000202460 -0.000023487 0.000151346 17 1 -0.000307747 -0.000362531 -0.001113425 18 5 0.009822229 0.000088462 0.002267272 19 1 0.000823652 -0.000026831 0.000152028 20 1 0.000252549 0.000285937 -0.000204619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822229 RMS 0.001607723 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001009( 1) 3 C 2 0.003738( 2) 1 0.017021( 20) 4 C 3 0.004631( 3) 2 0.021090( 21) 1 0.030693( 38) 0 5 C 4 -0.000441( 4) 3 0.015690( 22) 2 0.016012( 39) 0 6 C 1 -0.000019( 5) 2 0.007524( 23) 3 0.012587( 40) 0 7 H 6 -0.000032( 6) 1 -0.000618( 24) 2 -0.000246( 41) 0 8 C 5 0.008147( 7) 6 0.008643( 25) 1 0.004364( 42) 0 9 C 8 0.010397( 8) 5 0.004896( 26) 6 -0.011989( 43) 0 10 H 9 -0.000154( 9) 8 0.000202( 27) 5 -0.000054( 44) 0 11 H 9 -0.000076( 10) 8 -0.000594( 28) 5 -0.000204( 45) 0 12 H 8 -0.000069( 11) 5 -0.000152( 29) 6 -0.001954( 46) 0 13 H 4 -0.000106( 12) 5 -0.000124( 30) 6 -0.000021( 47) 0 14 H 3 0.000007( 13) 4 -0.000073( 31) 5 -0.000037( 48) 0 15 H 2 0.000132( 14) 1 0.000242( 32) 6 -0.000096( 49) 0 16 H 1 0.000099( 15) 2 -0.000476( 33) 3 -0.000042( 50) 0 17 H 8 -0.000358( 16) 2 0.001207( 34) 3 -0.003616( 51) 0 18 B 9 0.000650( 17) 2 0.031149( 35) 3 0.018884( 52) 0 19 H 18 0.000443( 18) 1 0.000845( 36) 2 -0.000897( 53) 0 20 H 18 -0.000086( 19) 19 -0.000903( 37) 1 0.000265( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031148796 RMS 0.008836367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.34755 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377421 -0.091915 -0.270905 2 6 0 -2.366167 -0.089043 1.119674 3 6 0 -1.153728 -0.092772 1.801501 4 6 0 0.046861 -0.102484 1.099582 5 6 0 0.039245 -0.110633 -0.294337 6 6 0 -1.179883 -0.099622 -0.969154 7 1 0 -1.187480 -0.093266 -2.053928 8 6 0 1.281589 -0.021174 -1.130032 9 6 0 2.636827 -0.488047 -0.569983 10 1 0 3.183575 -1.105189 -1.275315 11 1 0 2.554128 -0.969225 0.398248 12 1 0 1.122178 -0.382210 -2.144244 13 1 0 0.984169 -0.089980 1.641122 14 1 0 -1.142231 -0.085608 2.885021 15 1 0 -3.299099 -0.082830 1.670303 16 1 0 -3.317650 -0.087147 -0.809360 17 1 0 1.361404 1.109735 -1.333364 18 5 0 2.796191 1.057112 -0.643961 19 1 0 3.297949 1.561688 -1.600943 20 1 0 2.483784 1.722508 0.294102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390628 0.000000 3 C 2.406718 1.391010 0.000000 4 C 2.784867 2.413149 1.390754 0.000000 5 C 2.416852 2.790323 2.411647 1.393964 0.000000 6 C 1.386257 2.402205 2.770787 2.405115 1.393475 7 H 2.143626 3.385421 3.855577 3.386489 2.145068 8 C 3.759183 4.286247 3.811795 2.549969 1.499936 9 C 5.038755 5.295668 4.488706 3.105484 2.639290 10 H 5.741101 6.129287 5.413315 4.060114 3.440679 11 H 5.053475 5.050195 4.060231 2.743993 2.746177 12 H 3.980058 4.786195 4.564255 3.428842 2.160706 13 H 3.867316 3.390672 2.143906 1.082575 2.153906 14 H 3.389042 2.148134 1.083605 2.145232 3.391878 15 H 2.148921 1.083325 2.149402 3.394342 3.873645 16 H 1.083507 2.150929 3.391045 3.868362 3.396254 17 H 4.068365 4.620525 4.195150 3.019391 2.077733 18 B 5.312786 5.574408 4.785852 3.455926 3.014401 19 H 6.059144 6.496836 5.842199 4.542233 3.888834 20 H 5.219451 5.242643 4.335780 3.149284 3.111661 6 7 8 9 10 6 C 0.000000 7 H 1.084819 0.000000 8 C 2.467971 2.637249 0.000000 9 C 3.857135 4.121076 1.538926 0.000000 10 H 4.488281 4.553718 2.194025 1.085030 0.000000 11 H 4.070483 4.558519 2.203133 1.084363 1.793183 12 H 2.600034 2.329413 1.088294 2.187158 2.350977 13 H 3.390687 4.285961 2.787918 2.789036 3.791258 14 H 3.854385 4.939163 4.690385 5.136175 6.087737 15 H 3.384980 4.281231 5.369207 6.357539 7.193535 16 H 2.143767 2.467106 4.610877 5.972756 6.596927 17 H 2.837839 2.909164 1.151811 2.182283 2.868721 18 B 4.153667 4.379613 1.921714 1.555116 2.285656 19 H 4.817685 4.802410 2.606322 2.387755 2.689116 20 H 4.282339 4.721065 2.552225 2.378364 3.308874 11 12 13 14 15 11 H 0.000000 12 H 2.976463 0.000000 13 H 2.186910 3.799136 0.000000 14 H 4.541794 5.523498 2.463511 0.000000 15 H 6.055087 5.847058 4.283374 2.475404 0.000000 16 H 6.059220 4.645540 4.950810 4.287295 2.479736 17 H 2.956880 1.714833 3.229425 5.048941 5.671376 18 B 2.291470 2.669235 3.133823 5.410240 6.618749 19 H 3.309918 2.967809 4.311910 6.523241 7.544967 20 H 2.694665 3.497047 2.710797 4.809380 6.212480 16 17 18 19 20 16 H 0.000000 17 H 4.858050 0.000000 18 B 6.222197 1.592689 0.000000 19 H 6.863775 2.006506 1.192549 0.000000 20 H 6.176497 2.069751 1.191768 2.068798 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0781054 1.0557377 0.9068871 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1545480419 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000080 -0.000078 -0.000060 Rot= 1.000000 0.000067 -0.000009 -0.000009 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.391122632 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18065416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.80D-09 4.96D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-12 1.86D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.24D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002014515 -0.000520508 0.001204535 2 6 -0.001086055 -0.000021097 0.001235384 3 6 -0.000501362 -0.000426084 0.000065516 4 6 -0.000890633 -0.000502649 -0.000972533 5 6 -0.001363991 -0.000269188 -0.001047144 6 6 -0.002444053 -0.001241336 0.000380329 7 1 -0.000299015 -0.000137302 0.000030868 8 6 -0.001780771 0.000739201 -0.003244503 9 6 0.000646408 0.003105207 0.000762576 10 1 -0.000039339 0.000027135 0.000178935 11 1 -0.000256946 0.000181743 0.000006866 12 1 -0.000079118 -0.000997772 0.000089489 13 1 -0.000059562 -0.000013399 -0.000107084 14 1 0.000039634 -0.000023270 0.000005417 15 1 -0.000053470 0.000052161 0.000167746 16 1 -0.000198329 -0.000028856 0.000150217 17 1 -0.000294644 -0.000346814 -0.001063330 18 5 0.009566151 0.000176442 0.002193963 19 1 0.000829963 -0.000035810 0.000151995 20 1 0.000279646 0.000282198 -0.000189242 ------------------------------------------------------------------- Cartesian Forces: Max 0.009566151 RMS 0.001562350 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001054( 1) 3 C 2 0.003657( 2) 1 0.016754( 20) 4 C 3 0.004464( 3) 2 0.020605( 21) 1 0.030102( 38) 0 5 C 4 -0.000539( 4) 3 0.015249( 22) 2 0.015683( 39) 0 6 C 1 0.000058( 5) 2 0.007541( 23) 3 0.012356( 40) 0 7 H 6 -0.000031( 6) 1 -0.000613( 24) 2 -0.000245( 41) 0 8 C 5 0.007935( 7) 6 0.008699( 25) 1 0.004185( 42) 0 9 C 8 0.010084( 8) 5 0.004718( 26) 6 -0.011758( 43) 0 10 H 9 -0.000152( 9) 8 0.000210( 27) 5 -0.000045( 44) 0 11 H 9 -0.000071( 10) 8 -0.000577( 28) 5 -0.000213( 45) 0 12 H 8 -0.000067( 11) 5 -0.000139( 29) 6 -0.001866( 46) 0 13 H 4 -0.000106( 12) 5 -0.000127( 30) 6 -0.000023( 47) 0 14 H 3 0.000006( 13) 4 -0.000081( 31) 5 -0.000041( 48) 0 15 H 2 0.000131( 14) 1 0.000242( 32) 6 -0.000092( 49) 0 16 H 1 0.000096( 15) 2 -0.000470( 33) 3 -0.000052( 50) 0 17 H 8 -0.000343( 16) 2 0.001151( 34) 3 -0.003454( 51) 0 18 B 9 0.000715( 17) 2 0.030517( 35) 3 0.018461( 52) 0 19 H 18 0.000445( 18) 1 0.000804( 36) 2 -0.000877( 53) 0 20 H 18 -0.000072( 19) 19 -0.000942( 37) 1 0.000224( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030516685 RMS 0.008655659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.38734 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378301 -0.092148 -0.270374 2 6 0 -2.366643 -0.089054 1.120219 3 6 0 -1.153944 -0.092959 1.801526 4 6 0 0.046470 -0.102699 1.099147 5 6 0 0.038650 -0.110741 -0.294804 6 6 0 -1.180953 -0.100160 -0.968991 7 1 0 -1.189047 -0.093986 -2.053770 8 6 0 1.280825 -0.020870 -1.131438 9 6 0 2.637088 -0.486699 -0.569650 10 1 0 3.183381 -1.105043 -1.274373 11 1 0 2.552798 -0.968267 0.398299 12 1 0 1.121775 -0.387354 -2.143809 13 1 0 0.983859 -0.090053 1.640555 14 1 0 -1.142013 -0.085735 2.885046 15 1 0 -3.299377 -0.082562 1.671183 16 1 0 -3.318683 -0.087312 -0.808573 17 1 0 1.359892 1.107942 -1.338831 18 5 0 2.800740 1.057214 -0.642921 19 1 0 3.302321 1.561479 -1.600146 20 1 0 2.485313 1.723988 0.293146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390645 0.000000 3 C 2.406620 1.390983 0.000000 4 C 2.784819 2.413244 1.390836 0.000000 5 C 2.417147 2.790734 2.411886 1.393996 0.000000 6 C 1.386281 2.402245 2.770658 2.404947 1.393582 7 H 2.143556 3.385405 3.855456 3.386365 2.145107 8 C 3.759750 4.287031 3.812555 2.550655 1.500344 9 C 5.039779 5.296329 4.488812 3.105421 2.639842 10 H 5.741627 6.129361 5.412749 4.059372 3.440570 11 H 5.052766 5.049265 4.058958 2.742640 2.745302 12 H 3.980884 4.786640 4.564124 3.428422 2.160670 13 H 3.867269 3.390665 2.143856 1.082580 2.153941 14 H 3.388971 2.148102 1.083610 2.145278 3.392055 15 H 2.148980 1.083327 2.149414 3.394455 3.874058 16 H 1.083512 2.150958 3.390979 3.868319 3.396497 17 H 4.068895 4.622422 4.198020 3.022328 2.078668 18 B 5.318110 5.578928 4.789337 3.459220 3.019014 19 H 6.064012 6.500907 5.845240 4.544913 3.892529 20 H 5.222131 5.245250 4.338283 3.151884 3.114173 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 C 2.468406 2.637482 0.000000 9 C 3.858280 4.122638 1.540147 0.000000 10 H 4.488926 4.554977 2.194443 1.085090 0.000000 11 H 4.069888 4.558334 2.203536 1.084407 1.792812 12 H 2.601006 2.331109 1.088349 2.187241 2.349727 13 H 3.390611 4.285974 2.788713 2.788459 3.790107 14 H 3.854261 4.939048 4.691108 5.135884 6.086772 15 H 3.385048 4.281227 5.369985 6.358166 7.193602 16 H 2.143779 2.466964 4.611305 5.973927 6.597695 17 H 2.837637 2.907379 1.150426 2.183060 2.868200 18 B 4.159293 4.385676 1.926409 1.554290 2.284842 19 H 4.822773 4.808193 2.609590 2.387361 2.688980 20 H 4.285092 4.723766 2.554361 2.377938 3.308751 11 12 13 14 15 11 H 0.000000 12 H 2.974492 0.000000 13 H 2.185413 3.798529 0.000000 14 H 4.540309 5.523142 2.463353 0.000000 15 H 6.054144 5.847533 4.283352 2.475418 0.000000 16 H 6.058622 4.646562 4.950767 4.287273 2.479835 17 H 2.958258 1.714818 3.233161 5.052280 5.673294 18 B 2.290893 2.675512 3.135529 5.412780 6.623111 19 H 3.309862 2.974609 4.313348 6.525517 7.548965 20 H 2.695153 3.500822 2.713046 4.811501 6.214921 16 17 18 19 20 16 H 0.000000 17 H 4.857866 0.000000 18 B 6.227737 1.600908 0.000000 19 H 6.868973 2.011719 1.192538 0.000000 20 H 6.179074 2.075918 1.191765 2.068446 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0776622 1.0548553 0.9061337 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0632937468 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000075 -0.000078 -0.000057 Rot= 1.000000 0.000066 -0.000009 -0.000009 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.391280614 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18005932D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.80D-09 4.96D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-12 1.87D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.24D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001970458 -0.000532217 0.001198564 2 6 -0.001066488 -0.000027440 0.001227924 3 6 -0.000476028 -0.000420658 0.000048778 4 6 -0.000874275 -0.000470722 -0.000991512 5 6 -0.001328808 -0.000221004 -0.001063149 6 6 -0.002397142 -0.001196856 0.000359038 7 1 -0.000296242 -0.000136090 0.000029149 8 6 -0.001679920 0.000630938 -0.003128856 9 6 0.000536214 0.002991949 0.000745914 10 1 -0.000034997 0.000028917 0.000179331 11 1 -0.000248391 0.000182842 0.000011506 12 1 -0.000072676 -0.000954008 0.000086841 13 1 -0.000058453 -0.000014060 -0.000108289 14 1 0.000043254 -0.000025132 0.000003943 15 1 -0.000052057 0.000049506 0.000166665 16 1 -0.000194179 -0.000033951 0.000148958 17 1 -0.000283234 -0.000332471 -0.001016399 18 5 0.009319976 0.000245343 0.002126440 19 1 0.000831303 -0.000043479 0.000150945 20 1 0.000302600 0.000278594 -0.000175791 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319976 RMS 0.001519520 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001097( 1) 3 C 2 0.003576( 2) 1 0.016483( 20) 4 C 3 0.004294( 3) 2 0.020109( 21) 1 0.029496( 38) 0 5 C 4 -0.000634( 4) 3 0.014796( 22) 2 0.015345( 39) 0 6 C 1 0.000132( 5) 2 0.007550( 23) 3 0.012117( 40) 0 7 H 6 -0.000029( 6) 1 -0.000607( 24) 2 -0.000243( 41) 0 8 C 5 0.007723( 7) 6 0.008744( 25) 1 0.004010( 42) 0 9 C 8 0.009789( 8) 5 0.004537( 26) 6 -0.011521( 43) 0 10 H 9 -0.000150( 9) 8 0.000216( 27) 5 -0.000040( 44) 0 11 H 9 -0.000066( 10) 8 -0.000562( 28) 5 -0.000221( 45) 0 12 H 8 -0.000066( 11) 5 -0.000127( 29) 6 -0.001784( 46) 0 13 H 4 -0.000105( 12) 5 -0.000130( 30) 6 -0.000024( 47) 0 14 H 3 0.000004( 13) 4 -0.000089( 31) 5 -0.000044( 48) 0 15 H 2 0.000129( 14) 1 0.000241( 32) 6 -0.000087( 49) 0 16 H 1 0.000093( 15) 2 -0.000464( 33) 3 -0.000061( 50) 0 17 H 8 -0.000329( 16) 2 0.001096( 34) 3 -0.003304( 51) 0 18 B 9 0.000763( 17) 2 0.029887( 35) 3 0.018045( 52) 0 19 H 18 0.000445( 18) 1 0.000762( 36) 2 -0.000857( 53) 0 20 H 18 -0.000060( 19) 19 -0.000974( 37) 1 0.000188( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029886845 RMS 0.008473287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.42713 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379187 -0.092392 -0.269831 2 6 0 -2.367122 -0.089068 1.120775 3 6 0 -1.154154 -0.093149 1.801545 4 6 0 0.046077 -0.102906 1.098693 5 6 0 0.038054 -0.110832 -0.295290 6 6 0 -1.182032 -0.100694 -0.968833 7 1 0 -1.190641 -0.094718 -2.053618 8 6 0 1.280083 -0.020603 -1.132832 9 6 0 2.637310 -0.485364 -0.569314 10 1 0 3.183201 -1.104886 -1.273404 11 1 0 2.551475 -0.967279 0.398375 12 1 0 1.121393 -0.392413 -2.143375 13 1 0 0.983546 -0.090130 1.639966 14 1 0 -1.141770 -0.085876 2.885064 15 1 0 -3.299655 -0.082302 1.672081 16 1 0 -3.319722 -0.087509 -0.807771 17 1 0 1.358394 1.106174 -1.344206 18 5 0 2.805296 1.057348 -0.641885 19 1 0 3.306810 1.561225 -1.599335 20 1 0 2.486999 1.725488 0.292232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390662 0.000000 3 C 2.406512 1.390955 0.000000 4 C 2.784757 2.413340 1.390917 0.000000 5 C 2.417445 2.791162 2.412133 1.394028 0.000000 6 C 1.386309 2.402298 2.770528 2.404770 1.393690 7 H 2.143488 3.385396 3.855335 3.386237 2.145150 8 C 3.760343 4.287836 3.813311 2.551323 1.500751 9 C 5.040769 5.296960 4.488875 3.105319 2.640359 10 H 5.742165 6.129443 5.412169 4.058615 3.440465 11 H 5.052064 5.048338 4.057669 2.741278 2.744441 12 H 3.981738 4.787111 4.563996 3.427991 2.160632 13 H 3.867208 3.390655 2.143800 1.082584 2.153973 14 H 3.388894 2.148072 1.083615 2.145319 3.392235 15 H 2.149043 1.083329 2.149430 3.394572 3.874488 16 H 1.083517 2.150985 3.390906 3.868261 3.396740 17 H 4.069441 4.624306 4.200836 3.025195 2.079574 18 B 5.323457 5.583471 4.792832 3.462527 3.023641 19 H 6.068986 6.505073 5.848345 4.547644 3.896290 20 H 5.224976 5.248009 4.340906 3.154601 3.116824 6 7 8 9 10 6 C 0.000000 7 H 1.084836 0.000000 8 C 2.468870 2.637767 0.000000 9 C 3.859398 4.124193 1.541304 0.000000 10 H 4.489590 4.556278 2.194832 1.085149 0.000000 11 H 4.069311 4.558186 2.203912 1.084450 1.792445 12 H 2.602002 2.332848 1.088404 2.187307 2.348514 13 H 3.390526 4.285986 2.789476 2.787842 3.788923 14 H 3.854135 4.938932 4.691814 5.135539 6.085771 15 H 3.385128 4.281229 5.370786 6.358762 7.193676 16 H 2.143790 2.466814 4.611762 5.975063 6.598475 17 H 2.837463 2.905682 1.149103 2.183822 2.867703 18 B 4.164942 4.391784 1.931135 1.553527 2.284050 19 H 4.827961 4.814103 2.612935 2.386986 2.688803 20 H 4.288008 4.726648 2.556617 2.377545 3.308615 11 12 13 14 15 11 H 0.000000 12 H 2.972557 0.000000 13 H 2.183882 3.797900 0.000000 14 H 4.538783 5.522777 2.463180 0.000000 15 H 6.053200 5.848037 4.283328 2.475441 0.000000 16 H 6.058031 4.647613 4.950711 4.287249 2.479938 17 H 2.959601 1.714820 3.236810 5.055544 5.675199 18 B 2.290345 2.681755 3.137248 5.415317 6.627493 19 H 3.309790 2.981398 4.314812 6.527836 7.553061 20 H 2.695630 3.504650 2.715369 4.813708 6.217512 16 17 18 19 20 16 H 0.000000 17 H 4.857717 0.000000 18 B 6.233303 1.609088 0.000000 19 H 6.874288 2.017050 1.192526 0.000000 20 H 6.181827 2.082121 1.191763 2.068115 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772189 1.0539696 0.9053798 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9719593481 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000070 -0.000077 -0.000054 Rot= 1.000000 0.000066 -0.000008 -0.000008 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.391434308 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17944820D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.79D-09 4.95D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.88D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.25D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001925924 -0.000542542 0.001189999 2 6 -0.001044238 -0.000034731 0.001218015 3 6 -0.000450316 -0.000414041 0.000033276 4 6 -0.000856957 -0.000439167 -0.001007493 5 6 -0.001296897 -0.000179173 -0.001075275 6 6 -0.002350728 -0.001152659 0.000337650 7 1 -0.000293100 -0.000134479 0.000027430 8 6 -0.001591451 0.000537952 -0.003018187 9 6 0.000439580 0.002887826 0.000732126 10 1 -0.000031867 0.000029934 0.000179399 11 1 -0.000240583 0.000183470 0.000015708 12 1 -0.000066988 -0.000913229 0.000084585 13 1 -0.000057163 -0.000014382 -0.000109423 14 1 0.000046583 -0.000026719 0.000002570 15 1 -0.000050463 0.000046563 0.000165300 16 1 -0.000190044 -0.000038733 0.000147584 17 1 -0.000273239 -0.000319305 -0.000972516 18 5 0.009082978 0.000298509 0.002063979 19 1 0.000828745 -0.000050079 0.000149153 20 1 0.000322074 0.000274984 -0.000163882 ------------------------------------------------------------------- Cartesian Forces: Max 0.009082978 RMS 0.001478893 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001140( 1) 3 C 2 0.003494( 2) 1 0.016209( 20) 4 C 3 0.004124( 3) 2 0.019604( 21) 1 0.028882( 38) 0 5 C 4 -0.000726( 4) 3 0.014338( 22) 2 0.015004( 39) 0 6 C 1 0.000202( 5) 2 0.007553( 23) 3 0.011874( 40) 0 7 H 6 -0.000027( 6) 1 -0.000601( 24) 2 -0.000240( 41) 0 8 C 5 0.007510( 7) 6 0.008775( 25) 1 0.003840( 42) 0 9 C 8 0.009508( 8) 5 0.004357( 26) 6 -0.011278( 43) 0 10 H 9 -0.000148( 9) 8 0.000220( 27) 5 -0.000036( 44) 0 11 H 9 -0.000062( 10) 8 -0.000547( 28) 5 -0.000227( 45) 0 12 H 8 -0.000065( 11) 5 -0.000117( 29) 6 -0.001708( 46) 0 13 H 4 -0.000105( 12) 5 -0.000133( 30) 6 -0.000025( 47) 0 14 H 3 0.000003( 13) 4 -0.000096( 31) 5 -0.000047( 48) 0 15 H 2 0.000127( 14) 1 0.000240( 32) 6 -0.000082( 49) 0 16 H 1 0.000090( 15) 2 -0.000457( 33) 3 -0.000069( 50) 0 17 H 8 -0.000316( 16) 2 0.001043( 34) 3 -0.003165( 51) 0 18 B 9 0.000796( 17) 2 0.029262( 35) 3 0.017638( 52) 0 19 H 18 0.000443( 18) 1 0.000720( 36) 2 -0.000839( 53) 0 20 H 18 -0.000050( 19) 19 -0.001001( 37) 1 0.000156( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029261927 RMS 0.008290524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.46693 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380075 -0.092647 -0.269278 2 6 0 -2.367604 -0.089086 1.121341 3 6 0 -1.154358 -0.093341 1.801557 4 6 0 0.045681 -0.103104 1.098220 5 6 0 0.037455 -0.110907 -0.295794 6 6 0 -1.183118 -0.101222 -0.968680 7 1 0 -1.192261 -0.095460 -2.053471 8 6 0 1.279359 -0.020369 -1.134213 9 6 0 2.637495 -0.484038 -0.568975 10 1 0 3.183031 -1.104720 -1.272409 11 1 0 2.550158 -0.966261 0.398475 12 1 0 1.121031 -0.397392 -2.142939 13 1 0 0.983232 -0.090210 1.639355 14 1 0 -1.141502 -0.086028 2.885075 15 1 0 -3.299930 -0.082052 1.672996 16 1 0 -3.320767 -0.087737 -0.806954 17 1 0 1.356907 1.104430 -1.349492 18 5 0 2.809859 1.057510 -0.640851 19 1 0 3.311399 1.560931 -1.598513 20 1 0 2.488832 1.727010 0.291355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390679 0.000000 3 C 2.406395 1.390927 0.000000 4 C 2.784682 2.413437 1.390997 0.000000 5 C 2.417745 2.791605 2.412386 1.394059 0.000000 6 C 1.386342 2.402361 2.770397 2.404584 1.393797 7 H 2.143421 3.385395 3.855214 3.386106 2.145197 8 C 3.760957 4.288658 3.814060 2.551972 1.501156 9 C 5.041727 5.297562 4.488899 3.105180 2.640845 10 H 5.742709 6.129527 5.411571 4.057841 3.440361 11 H 5.051365 5.047410 4.056361 2.739906 2.743595 12 H 3.982614 4.787604 4.563868 3.427549 2.160591 13 H 3.867134 3.390641 2.143738 1.082587 2.154002 14 H 3.388812 2.148044 1.083619 2.145355 3.392416 15 H 2.149110 1.083331 2.149450 3.394691 3.874933 16 H 1.083523 2.151010 3.390824 3.868191 3.396981 17 H 4.069999 4.626173 4.203595 3.027993 2.080451 18 B 5.328822 5.588034 4.796335 3.465843 3.028281 19 H 6.074049 6.509319 5.851502 4.550416 3.900106 20 H 5.227975 5.250909 4.343641 3.157424 3.119604 6 7 8 9 10 6 C 0.000000 7 H 1.084844 0.000000 8 C 2.469359 2.638101 0.000000 9 C 3.860492 4.125742 1.542406 0.000000 10 H 4.490269 4.557613 2.195195 1.085207 0.000000 11 H 4.068753 4.558073 2.204263 1.084493 1.792080 12 H 2.603018 2.334627 1.088458 2.187358 2.347335 13 H 3.390434 4.285996 2.790206 2.787186 3.787705 14 H 3.854010 4.938815 4.692500 5.135143 6.084734 15 H 3.385220 4.281238 5.371603 6.359327 7.193750 16 H 2.143800 2.466658 4.612244 5.976167 6.599264 17 H 2.837312 2.904062 1.147837 2.184569 2.867231 18 B 4.170611 4.397931 1.935887 1.552819 2.283279 19 H 4.833232 4.820121 2.616347 2.386629 2.688590 20 H 4.291076 4.729698 2.558985 2.377184 3.308468 11 12 13 14 15 11 H 0.000000 12 H 2.970656 0.000000 13 H 2.182316 3.797249 0.000000 14 H 4.537218 5.522402 2.462993 0.000000 15 H 6.052252 5.848563 4.283303 2.475472 0.000000 16 H 6.057443 4.648689 4.950641 4.287223 2.480044 17 H 2.960911 1.714837 3.240370 5.058734 5.677086 18 B 2.289824 2.687964 3.138975 5.417849 6.631893 19 H 3.309705 2.988167 4.316296 6.530189 7.557238 20 H 2.696097 3.508526 2.717760 4.815996 6.220241 16 17 18 19 20 16 H 0.000000 17 H 4.857596 0.000000 18 B 6.238890 1.617233 0.000000 19 H 6.879702 2.022485 1.192515 0.000000 20 H 6.184742 2.088358 1.191762 2.067801 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0767771 1.0530821 0.9046262 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8806959325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000066 -0.000077 -0.000051 Rot= 1.000000 0.000065 -0.000008 -0.000008 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.391583922 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17882509D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.95D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.89D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.26D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001881265 -0.000551533 0.001179076 2 6 -0.001019685 -0.000042948 0.001205880 3 6 -0.000424422 -0.000406336 0.000019053 4 6 -0.000838811 -0.000408161 -0.001020511 5 6 -0.001267867 -0.000142943 -0.001083818 6 6 -0.002304901 -0.001109029 0.000316315 7 1 -0.000289635 -0.000132497 0.000025722 8 6 -0.001513876 0.000457988 -0.002912315 9 6 0.000354454 0.002791663 0.000720513 10 1 -0.000029724 0.000030356 0.000179169 11 1 -0.000233400 0.000183734 0.000019522 12 1 -0.000061982 -0.000875225 0.000082691 13 1 -0.000055720 -0.000014373 -0.000110461 14 1 0.000049616 -0.000028018 0.000001305 15 1 -0.000048716 0.000043381 0.000163681 16 1 -0.000185951 -0.000043172 0.000146108 17 1 -0.000264415 -0.000307156 -0.000931526 18 5 0.008854493 0.000338781 0.002005946 19 1 0.000823186 -0.000055793 0.000146849 20 1 0.000338622 0.000271281 -0.000153200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008854493 RMS 0.001440189 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001181( 1) 3 C 2 0.003413( 2) 1 0.015935( 20) 4 C 3 0.003953( 3) 2 0.019096( 21) 1 0.028266( 38) 0 5 C 4 -0.000815( 4) 3 0.013876( 22) 2 0.014661( 39) 0 6 C 1 0.000267( 5) 2 0.007549( 23) 3 0.011629( 40) 0 7 H 6 -0.000026( 6) 1 -0.000593( 24) 2 -0.000236( 41) 0 8 C 5 0.007299( 7) 6 0.008795( 25) 1 0.003674( 42) 0 9 C 8 0.009241( 8) 5 0.004179( 26) 6 -0.011034( 43) 0 10 H 9 -0.000147( 9) 8 0.000223( 27) 5 -0.000034( 44) 0 11 H 9 -0.000058( 10) 8 -0.000534( 28) 5 -0.000232( 45) 0 12 H 8 -0.000064( 11) 5 -0.000108( 29) 6 -0.001637( 46) 0 13 H 4 -0.000104( 12) 5 -0.000137( 30) 6 -0.000025( 47) 0 14 H 3 0.000001( 13) 4 -0.000102( 31) 5 -0.000050( 48) 0 15 H 2 0.000124( 14) 1 0.000239( 32) 6 -0.000077( 49) 0 16 H 1 0.000087( 15) 2 -0.000450( 33) 3 -0.000077( 50) 0 17 H 8 -0.000305( 16) 2 0.000992( 34) 3 -0.003036( 51) 0 18 B 9 0.000818( 17) 2 0.028644( 35) 3 0.017241( 52) 0 19 H 18 0.000440( 18) 1 0.000678( 36) 2 -0.000820( 53) 0 20 H 18 -0.000041( 19) 19 -0.001023( 37) 1 0.000128( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028643994 RMS 0.008108408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.50672 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380966 -0.092914 -0.268716 2 6 0 -2.368086 -0.089109 1.121915 3 6 0 -1.154556 -0.093533 1.801563 4 6 0 0.045284 -0.103292 1.097728 5 6 0 0.036854 -0.110968 -0.296314 6 6 0 -1.184212 -0.101743 -0.968534 7 1 0 -1.193903 -0.096209 -2.053329 8 6 0 1.278650 -0.020165 -1.135582 9 6 0 2.637646 -0.482722 -0.568631 10 1 0 3.182866 -1.104549 -1.271389 11 1 0 2.548844 -0.965215 0.398598 12 1 0 1.120686 -0.402294 -2.142501 13 1 0 0.982919 -0.090291 1.638722 14 1 0 -1.141211 -0.086191 2.885079 15 1 0 -3.300203 -0.081814 1.673925 16 1 0 -3.321817 -0.087995 -0.806125 17 1 0 1.355427 1.102706 -1.354693 18 5 0 2.814425 1.057695 -0.639818 19 1 0 3.316072 1.560598 -1.597683 20 1 0 2.490800 1.728550 0.290513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390696 0.000000 3 C 2.406270 1.390898 0.000000 4 C 2.784594 2.413533 1.391076 0.000000 5 C 2.418045 2.792059 2.412644 1.394089 0.000000 6 C 1.386378 2.402435 2.770267 2.404392 1.393903 7 H 2.143356 3.385400 3.855094 3.385970 2.145246 8 C 3.761588 4.289492 3.814799 2.552602 1.501557 9 C 5.042655 5.298136 4.488885 3.105006 2.641302 10 H 5.743256 6.129608 5.410953 4.057050 3.440256 11 H 5.050668 5.046480 4.055035 2.738523 2.742761 12 H 3.983510 4.788113 4.563737 3.427094 2.160548 13 H 3.867046 3.390623 2.143671 1.082591 2.154027 14 H 3.388726 2.148017 1.083624 2.145388 3.392598 15 H 2.149179 1.083332 2.149473 3.394812 3.875390 16 H 1.083528 2.151033 3.390735 3.868108 3.397220 17 H 4.070563 4.628019 4.206299 3.030722 2.081298 18 B 5.334202 5.592611 4.799841 3.469164 3.032931 19 H 6.079186 6.513632 5.854702 4.553222 3.903968 20 H 5.231116 5.253941 4.346479 3.160347 3.122506 6 7 8 9 10 6 C 0.000000 7 H 1.084853 0.000000 8 C 2.469869 2.638477 0.000000 9 C 3.861563 4.127286 1.543458 0.000000 10 H 4.490959 4.558979 2.195534 1.085265 0.000000 11 H 4.068211 4.557990 2.204591 1.084536 1.791718 12 H 2.604051 2.336442 1.088513 2.187396 2.346185 13 H 3.390334 4.286004 2.790903 2.786491 3.786453 14 H 3.853884 4.938700 4.693166 5.134698 6.083660 15 H 3.385322 4.281253 5.372432 6.359862 7.193820 16 H 2.143810 2.466496 4.612748 5.977241 6.600057 17 H 2.837178 2.902512 1.146622 2.185305 2.866783 18 B 4.176296 4.404112 1.940662 1.552161 2.282527 19 H 4.838570 4.826231 2.619816 2.386287 2.688349 20 H 4.294285 4.732904 2.561456 2.376850 3.308314 11 12 13 14 15 11 H 0.000000 12 H 2.968788 0.000000 13 H 2.180716 3.796574 0.000000 14 H 4.535613 5.522016 2.462794 0.000000 15 H 6.051298 5.849109 4.283275 2.475512 0.000000 16 H 6.056858 4.649786 4.950559 4.287194 2.480152 17 H 2.962190 1.714867 3.243846 5.061852 5.678953 18 B 2.289324 2.694137 3.140706 5.420373 6.636307 19 H 3.309608 2.994911 4.317795 6.532568 7.561484 20 H 2.696557 3.512444 2.720213 4.818357 6.223100 16 17 18 19 20 16 H 0.000000 17 H 4.857500 0.000000 18 B 6.244496 1.625346 0.000000 19 H 6.885201 2.028014 1.192504 0.000000 20 H 6.187808 2.094626 1.191762 2.067502 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0763376 1.0521941 0.9038735 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7896281937 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000062 -0.000077 -0.000048 Rot= 1.000000 0.000064 -0.000008 -0.000007 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.391729642 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17819360D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.94D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.90D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.27D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001836762 -0.000559253 0.001166036 2 6 -0.000993200 -0.000052051 0.001191748 3 6 -0.000398528 -0.000397654 0.000006116 4 6 -0.000819964 -0.000377835 -0.001030647 5 6 -0.001241343 -0.000111600 -0.001089073 6 6 -0.002259715 -0.001066191 0.000295173 7 1 -0.000285888 -0.000130178 0.000024034 8 6 -0.001445813 0.000389052 -0.002811055 9 6 0.000279049 0.002702452 0.000710477 10 1 -0.000028377 0.000030322 0.000178673 11 1 -0.000226747 0.000183715 0.000022986 12 1 -0.000057590 -0.000839784 0.000081125 13 1 -0.000054147 -0.000014049 -0.000111385 14 1 0.000052351 -0.000029021 0.000000147 15 1 -0.000046842 0.000040006 0.000161837 16 1 -0.000181918 -0.000047251 0.000144541 17 1 -0.000256550 -0.000295898 -0.000893250 18 5 0.008633918 0.000368553 0.001951794 19 1 0.000815362 -0.000060766 0.000144220 20 1 0.000352706 0.000267432 -0.000143498 ------------------------------------------------------------------- Cartesian Forces: Max 0.008633918 RMS 0.001403182 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001220( 1) 3 C 2 0.003332( 2) 1 0.015661( 20) 4 C 3 0.003784( 3) 2 0.018586( 21) 1 0.027650( 38) 0 5 C 4 -0.000899( 4) 3 0.013414( 22) 2 0.014319( 39) 0 6 C 1 0.000329( 5) 2 0.007539( 23) 3 0.011385( 40) 0 7 H 6 -0.000024( 6) 1 -0.000586( 24) 2 -0.000232( 41) 0 8 C 5 0.007090( 7) 6 0.008804( 25) 1 0.003514( 42) 0 9 C 8 0.008987( 8) 5 0.004002( 26) 6 -0.010789( 43) 0 10 H 9 -0.000146( 9) 8 0.000224( 27) 5 -0.000033( 44) 0 11 H 9 -0.000054( 10) 8 -0.000522( 28) 5 -0.000236( 45) 0 12 H 8 -0.000063( 11) 5 -0.000100( 29) 6 -0.001570( 46) 0 13 H 4 -0.000103( 12) 5 -0.000140( 30) 6 -0.000024( 47) 0 14 H 3 0.000000( 13) 4 -0.000107( 31) 5 -0.000051( 48) 0 15 H 2 0.000122( 14) 1 0.000238( 32) 6 -0.000071( 49) 0 16 H 1 0.000084( 15) 2 -0.000443( 33) 3 -0.000084( 50) 0 17 H 8 -0.000294( 16) 2 0.000944( 34) 3 -0.002916( 51) 0 18 B 9 0.000831( 17) 2 0.028035( 35) 3 0.016854( 52) 0 19 H 18 0.000435( 18) 1 0.000636( 36) 2 -0.000801( 53) 0 20 H 18 -0.000033( 19) 19 -0.001040( 37) 1 0.000103( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028034605 RMS 0.007927772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.54651 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381858 -0.093190 -0.268146 2 6 0 -2.368568 -0.089137 1.122497 3 6 0 -1.154745 -0.093726 1.801563 4 6 0 0.044885 -0.103470 1.097219 5 6 0 0.036250 -0.111016 -0.296851 6 6 0 -1.185312 -0.102257 -0.968394 7 1 0 -1.195566 -0.096964 -2.053194 8 6 0 1.277955 -0.019986 -1.136938 9 6 0 2.637767 -0.481414 -0.568284 10 1 0 3.182703 -1.104374 -1.270346 11 1 0 2.547535 -0.964142 0.398744 12 1 0 1.120356 -0.407124 -2.142058 13 1 0 0.982607 -0.090372 1.638067 14 1 0 -1.140897 -0.086363 2.885077 15 1 0 -3.300472 -0.081590 1.674866 16 1 0 -3.322870 -0.088283 -0.805284 17 1 0 1.353952 1.101000 -1.359814 18 5 0 2.818996 1.057898 -0.638786 19 1 0 3.320817 1.560229 -1.596847 20 1 0 2.492897 1.730107 0.289703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390713 0.000000 3 C 2.406138 1.390869 0.000000 4 C 2.784495 2.413628 1.391154 0.000000 5 C 2.418344 2.792522 2.412904 1.394117 0.000000 6 C 1.386417 2.402518 2.770138 2.404193 1.394009 7 H 2.143292 3.385412 3.854974 3.385833 2.145299 8 C 3.762232 4.290333 3.815528 2.553212 1.501954 9 C 5.043554 5.298681 4.488833 3.104799 2.641735 10 H 5.743800 6.129683 5.410313 4.056238 3.440148 11 H 5.049972 5.045544 4.053690 2.737129 2.741938 12 H 3.984421 4.788636 4.563601 3.426625 2.160499 13 H 3.866948 3.390603 2.143599 1.082594 2.154049 14 H 3.388635 2.147992 1.083628 2.145416 3.392779 15 H 2.149252 1.083334 2.149498 3.394933 3.875854 16 H 1.083533 2.151054 3.390641 3.868013 3.397456 17 H 4.071131 4.629844 4.208947 3.033384 2.082118 18 B 5.339594 5.597198 4.803349 3.472489 3.037591 19 H 6.084386 6.518002 5.857936 4.556053 3.907868 20 H 5.234391 5.257094 4.349412 3.163361 3.125523 6 7 8 9 10 6 C 0.000000 7 H 1.084862 0.000000 8 C 2.470397 2.638892 0.000000 9 C 3.862614 4.128825 1.544465 0.000000 10 H 4.491656 4.560369 2.195851 1.085323 0.000000 11 H 4.067684 4.557938 2.204900 1.084579 1.791358 12 H 2.605099 2.338288 1.088567 2.187423 2.345062 13 H 3.390229 4.286011 2.791566 2.785759 3.785167 14 H 3.853760 4.938585 4.693811 5.134206 6.082549 15 H 3.385432 4.281273 5.373270 6.360367 7.193881 16 H 2.143818 2.466330 4.613269 5.978287 6.600849 17 H 2.837058 2.901023 1.145452 2.186032 2.866359 18 B 4.181995 4.410324 1.945456 1.551546 2.281791 19 H 4.843967 4.832417 2.623335 2.385960 2.688083 20 H 4.297626 4.736255 2.564024 2.376542 3.308152 11 12 13 14 15 11 H 0.000000 12 H 2.966949 0.000000 13 H 2.179081 3.795874 0.000000 14 H 4.533970 5.521617 2.462584 0.000000 15 H 6.050336 5.849668 4.283246 2.475560 0.000000 16 H 6.056275 4.650902 4.950465 4.287164 2.480260 17 H 2.963441 1.714909 3.247239 5.064900 5.680798 18 B 2.288844 2.700277 3.142437 5.422887 6.640731 19 H 3.309502 3.001627 4.319304 6.534968 7.565788 20 H 2.697008 3.516403 2.722721 4.820788 6.226078 16 17 18 19 20 16 H 0.000000 17 H 4.857424 0.000000 18 B 6.250118 1.633430 0.000000 19 H 6.890773 2.033626 1.192494 0.000000 20 H 6.191017 2.100923 1.191762 2.067216 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0759007 1.0513067 0.9031223 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6988586460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000059 -0.000076 -0.000046 Rot= 1.000000 0.000063 -0.000008 -0.000007 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.391871636 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17755689D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.93D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.91D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.28D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001792640 -0.000565773 0.001151121 2 6 -0.000965147 -0.000061985 0.001175847 3 6 -0.000372802 -0.000388103 -0.000005558 4 6 -0.000800536 -0.000348279 -0.001038013 5 6 -0.001216971 -0.000084481 -0.001091332 6 6 -0.002215195 -0.001024317 0.000274353 7 1 -0.000281896 -0.000127560 0.000022377 8 6 -0.001386001 0.000329395 -0.002714216 9 6 0.000211836 0.002619329 0.000701510 10 1 -0.000027669 0.000029948 0.000177937 11 1 -0.000220548 0.000183469 0.000026129 12 1 -0.000053754 -0.000806696 0.000079845 13 1 -0.000052471 -0.000013431 -0.000112179 14 1 0.000054794 -0.000029733 -0.000000903 15 1 -0.000044865 0.000036480 0.000159798 16 1 -0.000177958 -0.000050964 0.000142892 17 1 -0.000249463 -0.000285426 -0.000857498 18 5 0.008420713 0.000389819 0.001901054 19 1 0.000805867 -0.000065110 0.000141416 20 1 0.000364705 0.000263418 -0.000134580 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420713 RMS 0.001367687 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001257( 1) 3 C 2 0.003251( 2) 1 0.015388( 20) 4 C 3 0.003617( 3) 2 0.018078( 21) 1 0.027039( 38) 0 5 C 4 -0.000979( 4) 3 0.012955( 22) 2 0.013979( 39) 0 6 C 1 0.000385( 5) 2 0.007522( 23) 3 0.011143( 40) 0 7 H 6 -0.000022( 6) 1 -0.000578( 24) 2 -0.000227( 41) 0 8 C 5 0.006883( 7) 6 0.008801( 25) 1 0.003358( 42) 0 9 C 8 0.008744( 8) 5 0.003829( 26) 6 -0.010545( 43) 0 10 H 9 -0.000145( 9) 8 0.000224( 27) 5 -0.000032( 44) 0 11 H 9 -0.000051( 10) 8 -0.000510( 28) 5 -0.000240( 45) 0 12 H 8 -0.000063( 11) 5 -0.000094( 29) 6 -0.001509( 46) 0 13 H 4 -0.000102( 12) 5 -0.000143( 30) 6 -0.000023( 47) 0 14 H 3 -0.000001( 13) 4 -0.000112( 31) 5 -0.000053( 48) 0 15 H 2 0.000119( 14) 1 0.000237( 32) 6 -0.000064( 49) 0 16 H 1 0.000082( 15) 2 -0.000436( 33) 3 -0.000091( 50) 0 17 H 8 -0.000284( 16) 2 0.000898( 34) 3 -0.002805( 51) 0 18 B 9 0.000836( 17) 2 0.027435( 35) 3 0.016477( 52) 0 19 H 18 0.000430( 18) 1 0.000596( 36) 2 -0.000783( 53) 0 20 H 18 -0.000025( 19) 19 -0.001054( 37) 1 0.000080( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027434894 RMS 0.007749264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.58630 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382752 -0.093477 -0.267569 2 6 0 -2.369048 -0.089171 1.123086 3 6 0 -1.154927 -0.093920 1.801557 4 6 0 0.044487 -0.103639 1.096694 5 6 0 0.035642 -0.111053 -0.297401 6 6 0 -1.186419 -0.102763 -0.968260 7 1 0 -1.197246 -0.097722 -2.053065 8 6 0 1.277269 -0.019832 -1.138282 9 6 0 2.637859 -0.480112 -0.567932 10 1 0 3.182539 -1.104198 -1.269281 11 1 0 2.546227 -0.963044 0.398911 12 1 0 1.120039 -0.411886 -2.141611 13 1 0 0.982297 -0.090450 1.637391 14 1 0 -1.140562 -0.086543 2.885069 15 1 0 -3.300736 -0.081382 1.675820 16 1 0 -3.323928 -0.088599 -0.804430 17 1 0 1.352478 1.099312 -1.364861 18 5 0 2.823569 1.058116 -0.637755 19 1 0 3.325623 1.559827 -1.596007 20 1 0 2.495114 1.731680 0.288923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390730 0.000000 3 C 2.406001 1.390840 0.000000 4 C 2.784386 2.413722 1.391229 0.000000 5 C 2.418641 2.792990 2.413167 1.394143 0.000000 6 C 1.386458 2.402608 2.770011 2.403989 1.394113 7 H 2.143230 3.385429 3.854856 3.385693 2.145355 8 C 3.762887 4.291180 3.816244 2.553800 1.502345 9 C 5.044426 5.299197 4.488747 3.104560 2.642144 10 H 5.744340 6.129748 5.409650 4.055407 3.440036 11 H 5.049274 5.044602 4.052324 2.735723 2.741127 12 H 3.985344 4.789167 4.563458 3.426142 2.160446 13 H 3.866838 3.390578 2.143522 1.082597 2.154067 14 H 3.388542 2.147969 1.083632 2.145441 3.392959 15 H 2.149326 1.083336 2.149526 3.395054 3.876325 16 H 1.083539 2.151073 3.390540 3.867908 3.397689 17 H 4.071700 4.631644 4.211542 3.035982 2.082910 18 B 5.344996 5.601794 4.806856 3.475815 3.042259 19 H 6.089639 6.522418 5.861199 4.558905 3.911802 20 H 5.237792 5.260361 4.352433 3.166459 3.128649 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 C 2.470940 2.639341 0.000000 9 C 3.863645 4.130360 1.545432 0.000000 10 H 4.492357 4.561779 2.196147 1.085380 0.000000 11 H 4.067171 4.557912 2.205190 1.084622 1.791000 12 H 2.606158 2.340161 1.088622 2.187441 2.343962 13 H 3.390118 4.286016 2.792196 2.784991 3.783846 14 H 3.853637 4.938472 4.694434 5.133671 6.081401 15 H 3.385551 4.281299 5.374113 6.360842 7.193929 16 H 2.143825 2.466160 4.613805 5.979307 6.601639 17 H 2.836948 2.899588 1.144324 2.186751 2.865958 18 B 4.187706 4.416562 1.950267 1.550970 2.281071 19 H 4.849412 4.838669 2.626897 2.385647 2.687797 20 H 4.301090 4.739741 2.566681 2.376257 3.307983 11 12 13 14 15 11 H 0.000000 12 H 2.965137 0.000000 13 H 2.177413 3.795148 0.000000 14 H 4.532289 5.521203 2.462366 0.000000 15 H 6.049363 5.850236 4.283215 2.475614 0.000000 16 H 6.055691 4.652033 4.950360 4.287132 2.480369 17 H 2.964665 1.714961 3.250552 5.067880 5.682621 18 B 2.288380 2.706382 3.144166 5.425391 6.645163 19 H 3.309386 3.008311 4.320817 6.537384 7.570142 20 H 2.697451 3.520398 2.725278 4.823282 6.229170 16 17 18 19 20 16 H 0.000000 17 H 4.857364 0.000000 18 B 6.255754 1.641490 0.000000 19 H 6.896407 2.039314 1.192484 0.000000 20 H 6.194359 2.107251 1.191765 2.066940 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0754665 1.0504208 0.9023730 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6084712931 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000056 -0.000076 -0.000044 Rot= 1.000000 0.000063 -0.000007 -0.000007 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392010056 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17691785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.91D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.92D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.29D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001749065 -0.000571166 0.001134566 2 6 -0.000935870 -0.000072683 0.001158399 3 6 -0.000347391 -0.000377798 -0.000016013 4 6 -0.000780647 -0.000319546 -0.001042746 5 6 -0.001194424 -0.000060982 -0.001090878 6 6 -0.002171347 -0.000983533 0.000253971 7 1 -0.000277693 -0.000124684 0.000020759 8 6 -0.001333305 0.000277506 -0.002621609 9 6 0.000151519 0.002541556 0.000693194 10 1 -0.000027466 0.000029326 0.000176982 11 1 -0.000214743 0.000183037 0.000028972 12 1 -0.000050419 -0.000775759 0.000078813 13 1 -0.000050712 -0.000012544 -0.000112834 14 1 0.000056952 -0.000030161 -0.000001849 15 1 -0.000042812 0.000032845 0.000157590 16 1 -0.000174078 -0.000054311 0.000141171 17 1 -0.000243001 -0.000275656 -0.000824076 18 5 0.008214393 0.000404230 0.001853327 19 1 0.000795180 -0.000068912 0.000138554 20 1 0.000374928 0.000259234 -0.000126294 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214393 RMS 0.001333554 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001292( 1) 3 C 2 0.003172( 2) 1 0.015117( 20) 4 C 3 0.003453( 3) 2 0.017573( 21) 1 0.026435( 38) 0 5 C 4 -0.001054( 4) 3 0.012500( 22) 2 0.013643( 39) 0 6 C 1 0.000438( 5) 2 0.007498( 23) 3 0.010904( 40) 0 7 H 6 -0.000021( 6) 1 -0.000569( 24) 2 -0.000222( 41) 0 8 C 5 0.006680( 7) 6 0.008787( 25) 1 0.003207( 42) 0 9 C 8 0.008511( 8) 5 0.003660( 26) 6 -0.010304( 43) 0 10 H 9 -0.000144( 9) 8 0.000223( 27) 5 -0.000033( 44) 0 11 H 9 -0.000047( 10) 8 -0.000499( 28) 5 -0.000243( 45) 0 12 H 8 -0.000063( 11) 5 -0.000088( 29) 6 -0.001451( 46) 0 13 H 4 -0.000101( 12) 5 -0.000146( 30) 6 -0.000021( 47) 0 14 H 3 -0.000002( 13) 4 -0.000117( 31) 5 -0.000053( 48) 0 15 H 2 0.000116( 14) 1 0.000235( 32) 6 -0.000058( 49) 0 16 H 1 0.000079( 15) 2 -0.000429( 33) 3 -0.000097( 50) 0 17 H 8 -0.000275( 16) 2 0.000854( 34) 3 -0.002701( 51) 0 18 B 9 0.000834( 17) 2 0.026846( 35) 3 0.016112( 52) 0 19 H 18 0.000424( 18) 1 0.000557( 36) 2 -0.000764( 53) 0 20 H 18 -0.000019( 19) 19 -0.001064( 37) 1 0.000059( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026845648 RMS 0.007573378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.62609 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383646 -0.093774 -0.266987 2 6 0 -2.369524 -0.089211 1.123681 3 6 0 -1.155100 -0.094112 1.801546 4 6 0 0.044088 -0.103797 1.096154 5 6 0 0.035029 -0.111079 -0.297965 6 6 0 -1.187531 -0.103262 -0.968134 7 1 0 -1.198944 -0.098481 -2.052943 8 6 0 1.276592 -0.019698 -1.139613 9 6 0 2.637923 -0.478816 -0.567575 10 1 0 3.182370 -1.104022 -1.268195 11 1 0 2.544921 -0.961920 0.399099 12 1 0 1.119734 -0.416586 -2.141157 13 1 0 0.981990 -0.090524 1.636695 14 1 0 -1.140205 -0.086730 2.885056 15 1 0 -3.300993 -0.081191 1.676784 16 1 0 -3.324988 -0.088943 -0.803566 17 1 0 1.351005 1.097640 -1.369837 18 5 0 2.828145 1.058346 -0.636724 19 1 0 3.330483 1.559392 -1.595163 20 1 0 2.497446 1.733266 0.288172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390747 0.000000 3 C 2.405858 1.390810 0.000000 4 C 2.784267 2.413813 1.391303 0.000000 5 C 2.418935 2.793462 2.413430 1.394167 0.000000 6 C 1.386502 2.402706 2.769885 2.403782 1.394217 7 H 2.143170 3.385451 3.854741 3.385552 2.145413 8 C 3.763549 4.292027 3.816947 2.554367 1.502731 9 C 5.045271 5.299686 4.488626 3.104290 2.642532 10 H 5.744871 6.129799 5.408963 4.054554 3.439918 11 H 5.048575 5.043650 4.050938 2.734305 2.740325 12 H 3.986275 4.789704 4.563307 3.425643 2.160388 13 H 3.866719 3.390551 2.143442 1.082599 2.154081 14 H 3.388446 2.147946 1.083637 2.145463 3.393138 15 H 2.149402 1.083338 2.149556 3.395174 3.876799 16 H 1.083544 2.151091 3.390436 3.867794 3.397917 17 H 4.072267 4.633420 4.214084 3.038518 2.083675 18 B 5.350406 5.606395 4.810360 3.479139 3.046934 19 H 6.094939 6.526874 5.864484 4.561774 3.915765 20 H 5.241310 5.263734 4.355538 3.169637 3.131878 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 C 2.471495 2.639821 0.000000 9 C 3.864659 4.131891 1.546363 0.000000 10 H 4.493060 4.563206 2.196424 1.085437 0.000000 11 H 4.066671 4.557912 2.205465 1.084665 1.790644 12 H 2.607226 2.342059 1.088676 2.187449 2.342882 13 H 3.390002 4.286019 2.792792 2.784186 3.782490 14 H 3.853516 4.938362 4.695035 5.133093 6.080216 15 H 3.385676 4.281328 5.374957 6.361288 7.193961 16 H 2.143831 2.465988 4.614354 5.980302 6.602422 17 H 2.836846 2.898202 1.143234 2.187463 2.865579 18 B 4.193425 4.422823 1.955094 1.550430 2.280365 19 H 4.854898 4.844978 2.630498 2.385345 2.687493 20 H 4.304671 4.743355 2.569424 2.375994 3.307809 11 12 13 14 15 11 H 0.000000 12 H 2.963351 0.000000 13 H 2.175712 3.794397 0.000000 14 H 4.530572 5.520774 2.462140 0.000000 15 H 6.048377 5.850811 4.283181 2.475673 0.000000 16 H 6.055107 4.653177 4.950247 4.287099 2.480478 17 H 2.965865 1.715022 3.253788 5.070795 5.684419 18 B 2.287929 2.712455 3.145889 5.427884 6.649601 19 H 3.309261 3.014964 4.322331 6.539811 7.574538 20 H 2.697886 3.524428 2.727880 4.825836 6.232367 16 17 18 19 20 16 H 0.000000 17 H 4.857320 0.000000 18 B 6.261402 1.649527 0.000000 19 H 6.902097 2.045072 1.192476 0.000000 20 H 6.197829 2.113608 1.191768 2.066672 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0750349 1.0495372 0.9016260 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5185347626 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000053 -0.000076 -0.000042 Rot= 1.000000 0.000062 -0.000007 -0.000007 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392145039 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17627938D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.29D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.90D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.93D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.30D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001706162 -0.000575510 0.001116601 2 6 -0.000905690 -0.000084064 0.001139622 3 6 -0.000322430 -0.000366846 -0.000025311 4 6 -0.000760410 -0.000291664 -0.001045003 5 6 -0.001173403 -0.000040561 -0.001087979 6 6 -0.002128160 -0.000943925 0.000234131 7 1 -0.000273311 -0.000121590 0.000019187 8 6 -0.001286717 0.000232090 -0.002533050 9 6 0.000097015 0.002468503 0.000685185 10 1 -0.000027658 0.000028531 0.000175829 11 1 -0.000209283 0.000182448 0.000031534 12 1 -0.000047534 -0.000746784 0.000077989 13 1 -0.000048892 -0.000011416 -0.000113340 14 1 0.000058835 -0.000030320 -0.000002697 15 1 -0.000040704 0.000029134 0.000155238 16 1 -0.000170282 -0.000057300 0.000139384 17 1 -0.000237037 -0.000266518 -0.000792791 18 5 0.008014519 0.000413145 0.001808274 19 1 0.000783676 -0.000072241 0.000135721 20 1 0.000383627 0.000254890 -0.000118523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008014519 RMS 0.001300655 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001325( 1) 3 C 2 0.003094( 2) 1 0.014847( 20) 4 C 3 0.003292( 3) 2 0.017074( 21) 1 0.025840( 38) 0 5 C 4 -0.001123( 4) 3 0.012052( 22) 2 0.013312( 39) 0 6 C 1 0.000486( 5) 2 0.007467( 23) 3 0.010670( 40) 0 7 H 6 -0.000019( 6) 1 -0.000560( 24) 2 -0.000217( 41) 0 8 C 5 0.006480( 7) 6 0.008763( 25) 1 0.003060( 42) 0 9 C 8 0.008286( 8) 5 0.003496( 26) 6 -0.010067( 43) 0 10 H 9 -0.000143( 9) 8 0.000221( 27) 5 -0.000034( 44) 0 11 H 9 -0.000044( 10) 8 -0.000489( 28) 5 -0.000245( 45) 0 12 H 8 -0.000063( 11) 5 -0.000083( 29) 6 -0.001397( 46) 0 13 H 4 -0.000100( 12) 5 -0.000149( 30) 6 -0.000019( 47) 0 14 H 3 -0.000003( 13) 4 -0.000121( 31) 5 -0.000054( 48) 0 15 H 2 0.000113( 14) 1 0.000233( 32) 6 -0.000051( 49) 0 16 H 1 0.000077( 15) 2 -0.000422( 33) 3 -0.000102( 50) 0 17 H 8 -0.000266( 16) 2 0.000813( 34) 3 -0.002603( 51) 0 18 B 9 0.000828( 17) 2 0.026267( 35) 3 0.015758( 52) 0 19 H 18 0.000417( 18) 1 0.000521( 36) 2 -0.000745( 53) 0 20 H 18 -0.000013( 19) 19 -0.001072( 37) 1 0.000040( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026267364 RMS 0.007400474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.66588 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384539 -0.094080 -0.266400 2 6 0 -2.369996 -0.089259 1.124280 3 6 0 -1.155264 -0.094304 1.801531 4 6 0 0.043690 -0.103944 1.095600 5 6 0 0.034412 -0.111096 -0.298540 6 6 0 -1.188648 -0.103752 -0.968015 7 1 0 -1.200655 -0.099238 -2.052827 8 6 0 1.275921 -0.019584 -1.140931 9 6 0 2.637962 -0.477526 -0.567213 10 1 0 3.182195 -1.103847 -1.267090 11 1 0 2.543615 -0.960773 0.399308 12 1 0 1.119438 -0.421226 -2.140695 13 1 0 0.981688 -0.090592 1.635978 14 1 0 -1.139828 -0.086921 2.885037 15 1 0 -3.301244 -0.081019 1.677756 16 1 0 -3.326052 -0.089314 -0.802692 17 1 0 1.349531 1.095982 -1.374746 18 5 0 2.832721 1.058586 -0.635691 19 1 0 3.335391 1.558926 -1.594316 20 1 0 2.499888 1.734864 0.287450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390764 0.000000 3 C 2.405713 1.390779 0.000000 4 C 2.784140 2.413901 1.391375 0.000000 5 C 2.419225 2.793935 2.413693 1.394189 0.000000 6 C 1.386547 2.402809 2.769763 2.403573 1.394319 7 H 2.143112 3.385479 3.854628 3.385411 2.145473 8 C 3.764216 4.292872 3.817634 2.554913 1.503110 9 C 5.046091 5.300146 4.488471 3.103990 2.642901 10 H 5.745393 6.129834 5.408250 4.053680 3.439793 11 H 5.047873 5.042687 4.049532 2.732874 2.739533 12 H 3.987213 4.790242 4.563146 3.425129 2.160323 13 H 3.866592 3.390519 2.143359 1.082602 2.154092 14 H 3.388349 2.147925 1.083641 2.145481 3.393315 15 H 2.149479 1.083340 2.149587 3.395293 3.877274 16 H 1.083549 2.151108 3.390327 3.867672 3.398141 17 H 4.072832 4.635171 4.216576 3.040995 2.084416 18 B 5.355821 5.610999 4.813859 3.482461 3.051616 19 H 6.100278 6.531364 5.867788 4.564655 3.919754 20 H 5.244941 5.267208 4.358719 3.172889 3.135207 6 7 8 9 10 6 C 0.000000 7 H 1.084888 0.000000 8 C 2.472061 2.640328 0.000000 9 C 3.865655 4.133416 1.547261 0.000000 10 H 4.493762 4.564646 2.196684 1.085493 0.000000 11 H 4.066183 4.557934 2.205724 1.084708 1.790289 12 H 2.608300 2.343977 1.088729 2.187448 2.341820 13 H 3.389883 4.286021 2.793356 2.783346 3.781100 14 H 3.853398 4.938254 4.695614 5.132475 6.078995 15 H 3.385806 4.281361 5.375799 6.361703 7.193975 16 H 2.143837 2.465816 4.614913 5.981272 6.603198 17 H 2.836749 2.896859 1.142180 2.188170 2.865221 18 B 4.199152 4.429103 1.959934 1.549922 2.279673 19 H 4.860420 4.851336 2.634135 2.385055 2.687174 20 H 4.308364 4.747088 2.572247 2.375749 3.307630 11 12 13 14 15 11 H 0.000000 12 H 2.961588 0.000000 13 H 2.173979 3.793620 0.000000 14 H 4.528821 5.520328 2.461908 0.000000 15 H 6.047377 5.851388 4.283146 2.475738 0.000000 16 H 6.054522 4.654331 4.950124 4.287065 2.480586 17 H 2.967043 1.715092 3.256950 5.073649 5.686194 18 B 2.287491 2.718496 3.147605 5.430364 6.654041 19 H 3.309128 3.021586 4.323844 6.542247 7.578971 20 H 2.698311 3.528492 2.730522 4.828446 6.235664 16 17 18 19 20 16 H 0.000000 17 H 4.857288 0.000000 18 B 6.267061 1.657545 0.000000 19 H 6.907835 2.050895 1.192467 0.000000 20 H 6.201420 2.119997 1.191772 2.066413 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0746056 1.0486566 0.9008816 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4291049435 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000051 -0.000075 -0.000040 Rot= 1.000000 0.000062 -0.000007 -0.000007 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392276715 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17564388D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.29D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.89D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.94D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.32D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001664019 -0.000578884 0.001097446 2 6 -0.000874904 -0.000096043 0.001119719 3 6 -0.000298034 -0.000355354 -0.000033526 4 6 -0.000739930 -0.000264636 -0.001044950 5 6 -0.001153638 -0.000022739 -0.001082891 6 6 -0.002085613 -0.000905547 0.000214921 7 1 -0.000268779 -0.000118321 0.000017668 8 6 -0.001245350 0.000192049 -0.002448356 9 6 0.000047428 0.002399625 0.000677208 10 1 -0.000028155 0.000027624 0.000174495 11 1 -0.000204128 0.000181719 0.000033827 12 1 -0.000045057 -0.000719592 0.000077332 13 1 -0.000047031 -0.000010075 -0.000113692 14 1 0.000060457 -0.000030230 -0.000003451 15 1 -0.000038563 0.000025380 0.000152764 16 1 -0.000166571 -0.000059946 0.000137537 17 1 -0.000231465 -0.000257953 -0.000763462 18 5 0.007820697 0.000417672 0.001765605 19 1 0.000771647 -0.000075153 0.000132984 20 1 0.000391007 0.000250403 -0.000111179 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820697 RMS 0.001268887 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001354( 1) 3 C 2 0.003018( 2) 1 0.014579( 20) 4 C 3 0.003136( 3) 2 0.016582( 21) 1 0.025255( 38) 0 5 C 4 -0.001188( 4) 3 0.011613( 22) 2 0.012986( 39) 0 6 C 1 0.000531( 5) 2 0.007431( 23) 3 0.010440( 40) 0 7 H 6 -0.000017( 6) 1 -0.000551( 24) 2 -0.000211( 41) 0 8 C 5 0.006284( 7) 6 0.008728( 25) 1 0.002919( 42) 0 9 C 8 0.008070( 8) 5 0.003336( 26) 6 -0.009833( 43) 0 10 H 9 -0.000142( 9) 8 0.000218( 27) 5 -0.000035( 44) 0 11 H 9 -0.000042( 10) 8 -0.000479( 28) 5 -0.000247( 45) 0 12 H 8 -0.000063( 11) 5 -0.000079( 29) 6 -0.001346( 46) 0 13 H 4 -0.000098( 12) 5 -0.000151( 30) 6 -0.000017( 47) 0 14 H 3 -0.000003( 13) 4 -0.000124( 31) 5 -0.000053( 48) 0 15 H 2 0.000110( 14) 1 0.000231( 32) 6 -0.000045( 49) 0 16 H 1 0.000075( 15) 2 -0.000415( 33) 3 -0.000106( 50) 0 17 H 8 -0.000258( 16) 2 0.000775( 34) 3 -0.002512( 51) 0 18 B 9 0.000818( 17) 2 0.025700( 35) 3 0.015415( 52) 0 19 H 18 0.000411( 18) 1 0.000486( 36) 2 -0.000727( 53) 0 20 H 18 -0.000008( 19) 19 -0.001077( 37) 1 0.000022( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025700310 RMS 0.007230803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.70567 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385432 -0.094395 -0.265809 2 6 0 -2.370463 -0.089314 1.124883 3 6 0 -1.155420 -0.094494 1.801511 4 6 0 0.043294 -0.104081 1.095032 5 6 0 0.033791 -0.111104 -0.299127 6 6 0 -1.189770 -0.104234 -0.967903 7 1 0 -1.202380 -0.099993 -2.052718 8 6 0 1.275255 -0.019487 -1.142238 9 6 0 2.637975 -0.476240 -0.566847 10 1 0 3.182011 -1.103673 -1.265967 11 1 0 2.542309 -0.959602 0.399535 12 1 0 1.119149 -0.425811 -2.140226 13 1 0 0.981389 -0.090653 1.635241 14 1 0 -1.139432 -0.087116 2.885012 15 1 0 -3.301486 -0.080867 1.678737 16 1 0 -3.327118 -0.089709 -0.801808 17 1 0 1.348054 1.094336 -1.379594 18 5 0 2.837298 1.058833 -0.634658 19 1 0 3.340341 1.558432 -1.593465 20 1 0 2.502434 1.736472 0.286756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390781 0.000000 3 C 2.405564 1.390749 0.000000 4 C 2.784006 2.413987 1.391445 0.000000 5 C 2.419510 2.794408 2.413954 1.394209 0.000000 6 C 1.386593 2.402917 2.769644 2.403362 1.394421 7 H 2.143056 3.385511 3.854519 3.385270 2.145535 8 C 3.764886 4.293713 3.818306 2.555437 1.503483 9 C 5.046885 5.300577 4.488284 3.103662 2.643251 10 H 5.745902 6.129850 5.407511 4.052783 3.439661 11 H 5.047168 5.041712 4.048105 2.731430 2.738749 12 H 3.988153 4.790779 4.562973 3.424598 2.160252 13 H 3.866458 3.390484 2.143272 1.082603 2.154099 14 H 3.388251 2.147906 1.083645 2.145497 3.393489 15 H 2.149557 1.083342 2.149619 3.395409 3.877748 16 H 1.083554 2.151122 3.390216 3.867543 3.398361 17 H 4.073392 4.636896 4.219020 3.043416 2.085134 18 B 5.361240 5.615604 4.817352 3.485779 3.056303 19 H 6.105653 6.535883 5.871106 4.567547 3.923766 20 H 5.248679 5.270776 4.361973 3.176211 3.138629 6 7 8 9 10 6 C 0.000000 7 H 1.084897 0.000000 8 C 2.472635 2.640858 0.000000 9 C 3.866635 4.134937 1.548129 0.000000 10 H 4.494462 4.566096 2.196927 1.085549 0.000000 11 H 4.065705 4.557979 2.205970 1.084751 1.789936 12 H 2.609379 2.345914 1.088783 2.187440 2.340774 13 H 3.389761 4.286021 2.793888 2.782471 3.779677 14 H 3.853282 4.938149 4.696172 5.131818 6.077737 15 H 3.385941 4.281398 5.376637 6.362089 7.193967 16 H 2.143841 2.465643 4.615481 5.982220 6.603963 17 H 2.836655 2.895554 1.141158 2.188873 2.864883 18 B 4.204885 4.435399 1.964788 1.549444 2.278993 19 H 4.865973 4.857736 2.637805 2.384775 2.686843 20 H 4.312162 4.750935 2.575147 2.375521 3.307446 11 12 13 14 15 11 H 0.000000 12 H 2.959848 0.000000 13 H 2.172214 3.792817 0.000000 14 H 4.527036 5.519866 2.461671 0.000000 15 H 6.046361 5.851964 4.283108 2.475807 0.000000 16 H 6.053934 4.655494 4.949995 4.287030 2.480693 17 H 2.968200 1.715169 3.260042 5.076444 5.687945 18 B 2.287062 2.724506 3.149311 5.432832 6.658482 19 H 3.308987 3.028177 4.325353 6.544689 7.583435 20 H 2.698726 3.532588 2.733198 4.831107 6.239056 16 17 18 19 20 16 H 0.000000 17 H 4.857267 0.000000 18 B 6.272728 1.665544 0.000000 19 H 6.913618 2.056777 1.192460 0.000000 20 H 6.205126 2.126418 1.191777 2.066160 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0741781 1.0477798 0.9001400 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3402271767 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000049 -0.000075 -0.000038 Rot= 1.000000 0.000061 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392405200 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17501403D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.88D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-12 1.95D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.33D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001622691 -0.000581364 0.001077304 2 6 -0.000843782 -0.000108525 0.001098886 3 6 -0.000274305 -0.000343422 -0.000040738 4 6 -0.000719309 -0.000238449 -0.001042761 5 6 -0.001134890 -0.000007100 -0.001075853 6 6 -0.002043680 -0.000868428 0.000196418 7 1 -0.000264122 -0.000114913 0.000016207 8 6 -0.001208429 0.000156461 -0.002367352 9 6 0.000002027 0.002334456 0.000669049 10 1 -0.000028878 0.000026655 0.000172995 11 1 -0.000199245 0.000180862 0.000035862 12 1 -0.000042945 -0.000694020 0.000076808 13 1 -0.000045146 -0.000008548 -0.000113889 14 1 0.000061831 -0.000029911 -0.000004119 15 1 -0.000036411 0.000021610 0.000150190 16 1 -0.000162942 -0.000062268 0.000135637 17 1 -0.000226202 -0.000249908 -0.000735916 18 5 0.007632568 0.000418713 0.001725078 19 1 0.000759317 -0.000077694 0.000130390 20 1 0.000397233 0.000245794 -0.000104196 ------------------------------------------------------------------- Cartesian Forces: Max 0.007632568 RMS 0.001238162 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001381( 1) 3 C 2 0.002943( 2) 1 0.014313( 20) 4 C 3 0.002985( 3) 2 0.016098( 21) 1 0.024682( 38) 0 5 C 4 -0.001247( 4) 3 0.011182( 22) 2 0.012667( 39) 0 6 C 1 0.000571( 5) 2 0.007387( 23) 3 0.010215( 40) 0 7 H 6 -0.000016( 6) 1 -0.000541( 24) 2 -0.000205( 41) 0 8 C 5 0.006093( 7) 6 0.008684( 25) 1 0.002781( 42) 0 9 C 8 0.007862( 8) 5 0.003181( 26) 6 -0.009603( 43) 0 10 H 9 -0.000141( 9) 8 0.000215( 27) 5 -0.000037( 44) 0 11 H 9 -0.000039( 10) 8 -0.000469( 28) 5 -0.000248( 45) 0 12 H 8 -0.000063( 11) 5 -0.000076( 29) 6 -0.001298( 46) 0 13 H 4 -0.000097( 12) 5 -0.000154( 30) 6 -0.000014( 47) 0 14 H 3 -0.000004( 13) 4 -0.000127( 31) 5 -0.000053( 48) 0 15 H 2 0.000107( 14) 1 0.000228( 32) 6 -0.000038( 49) 0 16 H 1 0.000072( 15) 2 -0.000408( 33) 3 -0.000111( 50) 0 17 H 8 -0.000250( 16) 2 0.000739( 34) 3 -0.002427( 51) 0 18 B 9 0.000805( 17) 2 0.025145( 35) 3 0.015083( 52) 0 19 H 18 0.000403( 18) 1 0.000453( 36) 2 -0.000708( 53) 0 20 H 18 -0.000002( 19) 19 -0.001080( 37) 1 0.000005( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025144570 RMS 0.007064526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.74546 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386325 -0.094720 -0.265215 2 6 0 -2.370924 -0.089378 1.125489 3 6 0 -1.155566 -0.094681 1.801486 4 6 0 0.042899 -0.104207 1.094452 5 6 0 0.033164 -0.111104 -0.299724 6 6 0 -1.190897 -0.104708 -0.967799 7 1 0 -1.204115 -0.100743 -2.052616 8 6 0 1.274592 -0.019407 -1.143532 9 6 0 2.637965 -0.474957 -0.566477 10 1 0 3.181818 -1.103502 -1.264827 11 1 0 2.541003 -0.958408 0.399780 12 1 0 1.118867 -0.430343 -2.139747 13 1 0 0.981097 -0.090704 1.634486 14 1 0 -1.139018 -0.087312 2.884984 15 1 0 -3.301721 -0.080736 1.679724 16 1 0 -3.328187 -0.090129 -0.800915 17 1 0 1.346575 1.092703 -1.384384 18 5 0 2.841875 1.059086 -0.633624 19 1 0 3.345331 1.557909 -1.592610 20 1 0 2.505080 1.738088 0.286090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390799 0.000000 3 C 2.405414 1.390718 0.000000 4 C 2.783866 2.414068 1.391512 0.000000 5 C 2.419790 2.794878 2.414214 1.394227 0.000000 6 C 1.386641 2.403030 2.769528 2.403150 1.394521 7 H 2.143002 3.385546 3.854413 3.385129 2.145600 8 C 3.765557 4.294547 3.818961 2.555940 1.503850 9 C 5.047655 5.300980 4.488066 3.103306 2.643584 10 H 5.746397 6.129845 5.406745 4.051864 3.439520 11 H 5.046458 5.040724 4.046657 2.729974 2.737972 12 H 3.989095 4.791311 4.562788 3.424050 2.160174 13 H 3.866317 3.390446 2.143183 1.082605 2.154103 14 H 3.388152 2.147887 1.083649 2.145511 3.393661 15 H 2.149636 1.083344 2.149651 3.395523 3.878220 16 H 1.083560 2.151136 3.390103 3.867407 3.398575 17 H 4.073948 4.638597 4.221417 3.045783 2.085831 18 B 5.366662 5.620207 4.820838 3.489092 3.060996 19 H 6.111059 6.540428 5.874438 4.570448 3.927800 20 H 5.252519 5.274433 4.365295 3.179597 3.142143 6 7 8 9 10 6 C 0.000000 7 H 1.084905 0.000000 8 C 2.473215 2.641408 0.000000 9 C 3.867599 4.136451 1.548969 0.000000 10 H 4.495158 4.567554 2.197154 1.085605 0.000000 11 H 4.065237 4.558042 2.206203 1.084794 1.789584 12 H 2.610461 2.347866 1.088836 2.187425 2.339742 13 H 3.389637 4.286021 2.794388 2.781564 3.778220 14 H 3.853171 4.938047 4.696707 5.131125 6.076446 15 H 3.386079 4.281438 5.377469 6.362444 7.193935 16 H 2.143845 2.465471 4.616054 5.983145 6.604718 17 H 2.836565 2.894282 1.140167 2.189570 2.864564 18 B 4.210622 4.441709 1.969653 1.548992 2.278325 19 H 4.871555 4.864175 2.641507 2.384505 2.686501 20 H 4.316060 4.754890 2.578122 2.375310 3.307258 11 12 13 14 15 11 H 0.000000 12 H 2.958128 0.000000 13 H 2.170419 3.791988 0.000000 14 H 4.525218 5.519387 2.461431 0.000000 15 H 6.045328 5.852536 4.283068 2.475879 0.000000 16 H 6.053344 4.656662 4.949859 4.286994 2.480798 17 H 2.969336 1.715253 3.263067 5.079184 5.689673 18 B 2.286642 2.730488 3.151005 5.435286 6.662923 19 H 3.308839 3.034741 4.326855 6.547136 7.587927 20 H 2.699131 3.536717 2.735905 4.833817 6.242538 16 17 18 19 20 16 H 0.000000 17 H 4.857255 0.000000 18 B 6.278403 1.673527 0.000000 19 H 6.919441 2.062717 1.192454 0.000000 20 H 6.208942 2.132871 1.191784 2.065914 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0737520 1.0469071 0.8994015 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2519380752 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000046 -0.000074 -0.000037 Rot= 1.000000 0.000061 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392530604 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17439203D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.27D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.86D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-12 1.96D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.35D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001582213 -0.000583028 0.001056366 2 6 -0.000812566 -0.000121416 0.001077300 3 6 -0.000251329 -0.000331144 -0.000047030 4 6 -0.000698640 -0.000213078 -0.001038613 5 6 -0.001116949 0.000006718 -0.001067084 6 6 -0.002002329 -0.000832576 0.000178684 7 1 -0.000259364 -0.000111405 0.000014809 8 6 -0.001175282 0.000124559 -0.002289869 9 6 -0.000039782 0.002272595 0.000660542 10 1 -0.000029765 0.000025660 0.000171341 11 1 -0.000194606 0.000179884 0.000037650 12 1 -0.000041161 -0.000669918 0.000076385 13 1 -0.000043252 -0.000006865 -0.000113929 14 1 0.000062972 -0.000029388 -0.000004707 15 1 -0.000034264 0.000017848 0.000147533 16 1 -0.000159392 -0.000064285 0.000133688 17 1 -0.000221178 -0.000242339 -0.000709993 18 5 0.007449802 0.000416994 0.001686482 19 1 0.000746857 -0.000079902 0.000127967 20 1 0.000402442 0.000241085 -0.000097522 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449802 RMS 0.001208404 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001406( 1) 3 C 2 0.002870( 2) 1 0.014048( 20) 4 C 3 0.002838( 3) 2 0.015623( 21) 1 0.024120( 38) 0 5 C 4 -0.001301( 4) 3 0.010762( 22) 2 0.012354( 39) 0 6 C 1 0.000607( 5) 2 0.007338( 23) 3 0.009995( 40) 0 7 H 6 -0.000015( 6) 1 -0.000531( 24) 2 -0.000199( 41) 0 8 C 5 0.005906( 7) 6 0.008631( 25) 1 0.002649( 42) 0 9 C 8 0.007660( 8) 5 0.003032( 26) 6 -0.009379( 43) 0 10 H 9 -0.000140( 9) 8 0.000212( 27) 5 -0.000039( 44) 0 11 H 9 -0.000037( 10) 8 -0.000460( 28) 5 -0.000249( 45) 0 12 H 8 -0.000063( 11) 5 -0.000073( 29) 6 -0.001253( 46) 0 13 H 4 -0.000095( 12) 5 -0.000156( 30) 6 -0.000012( 47) 0 14 H 3 -0.000005( 13) 4 -0.000129( 31) 5 -0.000052( 48) 0 15 H 2 0.000104( 14) 1 0.000226( 32) 6 -0.000031( 49) 0 16 H 1 0.000070( 15) 2 -0.000401( 33) 3 -0.000114( 50) 0 17 H 8 -0.000243( 16) 2 0.000705( 34) 3 -0.002346( 51) 0 18 B 9 0.000790( 17) 2 0.024600( 35) 3 0.014762( 52) 0 19 H 18 0.000396( 18) 1 0.000423( 36) 2 -0.000690( 53) 0 20 H 18 0.000002( 19) 19 -0.001082( 37) 1 -0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024600089 RMS 0.006901732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.78525 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387216 -0.095052 -0.264618 2 6 0 -2.371379 -0.089451 1.126097 3 6 0 -1.155703 -0.094867 1.801458 4 6 0 0.042506 -0.104321 1.093862 5 6 0 0.032532 -0.111097 -0.300329 6 6 0 -1.192027 -0.105173 -0.967702 7 1 0 -1.205861 -0.101488 -2.052521 8 6 0 1.273930 -0.019343 -1.144814 9 6 0 2.637931 -0.473678 -0.566102 10 1 0 3.181613 -1.103333 -1.263671 11 1 0 2.539696 -0.957193 0.400043 12 1 0 1.118589 -0.434827 -2.139259 13 1 0 0.980809 -0.090745 1.633712 14 1 0 -1.138587 -0.087510 2.884950 15 1 0 -3.301947 -0.080628 1.680717 16 1 0 -3.329258 -0.090572 -0.800014 17 1 0 1.345093 1.091080 -1.389120 18 5 0 2.846451 1.059344 -0.632587 19 1 0 3.350358 1.557360 -1.591750 20 1 0 2.507823 1.739712 0.285452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390817 0.000000 3 C 2.405264 1.390687 0.000000 4 C 2.783721 2.414146 1.391577 0.000000 5 C 2.420064 2.795344 2.414472 1.394243 0.000000 6 C 1.386688 2.403146 2.769417 2.402939 1.394620 7 H 2.142951 3.385586 3.854311 3.384989 2.145666 8 C 3.766227 4.295373 3.819600 2.556422 1.504209 9 C 5.048401 5.301354 4.487817 3.102923 2.643900 10 H 5.746877 6.129818 5.405953 4.050923 3.439371 11 H 5.045743 5.039721 4.045188 2.728504 2.737202 12 H 3.990036 4.791837 4.562589 3.423486 2.160089 13 H 3.866170 3.390404 2.143092 1.082606 2.154104 14 H 3.388054 2.147870 1.083653 2.145522 3.393830 15 H 2.149714 1.083346 2.149684 3.395633 3.878688 16 H 1.083565 2.151148 3.389987 3.867266 3.398784 17 H 4.074499 4.640274 4.223771 3.048100 2.086508 18 B 5.372085 5.624807 4.824315 3.492399 3.065693 19 H 6.116494 6.544994 5.877780 4.573355 3.931855 20 H 5.256457 5.278175 4.368681 3.183044 3.145743 6 7 8 9 10 6 C 0.000000 7 H 1.084914 0.000000 8 C 2.473799 2.641977 0.000000 9 C 3.868548 4.137959 1.549783 0.000000 10 H 4.495848 4.569016 2.197366 1.085660 0.000000 11 H 4.064778 4.558124 2.206425 1.084837 1.789234 12 H 2.611544 2.349830 1.088889 2.187404 2.338723 13 H 3.389511 4.286019 2.794858 2.780625 3.776732 14 H 3.853063 4.937949 4.697221 5.130398 6.075120 15 H 3.386220 4.281481 5.378293 6.362769 7.193879 16 H 2.143849 2.465301 4.616633 5.984048 6.605460 17 H 2.836476 2.893040 1.139205 2.190264 2.864261 18 B 4.216362 4.448030 1.974529 1.548566 2.277668 19 H 4.877162 4.870648 2.645240 2.384244 2.686149 20 H 4.320056 4.758947 2.581167 2.375114 3.307065 11 12 13 14 15 11 H 0.000000 12 H 2.956428 0.000000 13 H 2.168594 3.791133 0.000000 14 H 4.523371 5.518890 2.461189 0.000000 15 H 6.044277 5.853102 4.283026 2.475954 0.000000 16 H 6.052751 4.657835 4.949718 4.286958 2.480901 17 H 2.970455 1.715344 3.266027 5.081872 5.691378 18 B 2.286229 2.736442 3.152687 5.437727 6.667362 19 H 3.308683 3.041278 4.328350 6.549585 7.592443 20 H 2.699526 3.540878 2.738640 4.836573 6.246105 16 17 18 19 20 16 H 0.000000 17 H 4.857253 0.000000 18 B 6.284085 1.681495 0.000000 19 H 6.925301 2.068710 1.192449 0.000000 20 H 6.212865 2.139359 1.191791 2.065673 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0733268 1.0460391 0.8986663 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1642670031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000044 -0.000074 -0.000035 Rot= 1.000000 0.000060 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392653029 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17378028D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.85D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-12 1.97D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.36D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001542599 -0.000583948 0.001034807 2 6 -0.000781469 -0.000134619 0.001055126 3 6 -0.000229175 -0.000318608 -0.000052484 4 6 -0.000678009 -0.000188489 -0.001032678 5 6 -0.001099634 0.000019023 -0.001056790 6 6 -0.001961531 -0.000797985 0.000161766 7 1 -0.000254526 -0.000107829 0.000013477 8 6 -0.001145331 0.000095712 -0.002215740 9 6 -0.000078473 0.002213692 0.000651564 10 1 -0.000030764 0.000024672 0.000169543 11 1 -0.000190186 0.000178790 0.000039198 12 1 -0.000039673 -0.000647151 0.000076035 13 1 -0.000041365 -0.000005049 -0.000113815 14 1 0.000063895 -0.000028685 -0.000005221 15 1 -0.000032138 0.000014114 0.000144810 16 1 -0.000155918 -0.000066021 0.000131694 17 1 -0.000216339 -0.000235207 -0.000685547 18 5 0.007272100 0.000413102 0.001649639 19 1 0.000734390 -0.000081809 0.000125737 20 1 0.000406745 0.000236298 -0.000091121 ------------------------------------------------------------------- Cartesian Forces: Max 0.007272100 RMS 0.001179547 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001427( 1) 3 C 2 0.002798( 2) 1 0.013786( 20) 4 C 3 0.002697( 3) 2 0.015158( 21) 1 0.023570( 38) 0 5 C 4 -0.001350( 4) 3 0.010353( 22) 2 0.012048( 39) 0 6 C 1 0.000639( 5) 2 0.007283( 23) 3 0.009781( 40) 0 7 H 6 -0.000013( 6) 1 -0.000521( 24) 2 -0.000192( 41) 0 8 C 5 0.005724( 7) 6 0.008569( 25) 1 0.002520( 42) 0 9 C 8 0.007464( 8) 5 0.002888( 26) 6 -0.009159( 43) 0 10 H 9 -0.000139( 9) 8 0.000208( 27) 5 -0.000040( 44) 0 11 H 9 -0.000035( 10) 8 -0.000451( 28) 5 -0.000250( 45) 0 12 H 8 -0.000063( 11) 5 -0.000071( 29) 6 -0.001210( 46) 0 13 H 4 -0.000093( 12) 5 -0.000158( 30) 6 -0.000008( 47) 0 14 H 3 -0.000005( 13) 4 -0.000131( 31) 5 -0.000051( 48) 0 15 H 2 0.000101( 14) 1 0.000223( 32) 6 -0.000025( 49) 0 16 H 1 0.000068( 15) 2 -0.000394( 33) 3 -0.000117( 50) 0 17 H 8 -0.000237( 16) 2 0.000674( 34) 3 -0.002270( 51) 0 18 B 9 0.000773( 17) 2 0.024067( 35) 3 0.014450( 52) 0 19 H 18 0.000389( 18) 1 0.000395( 36) 2 -0.000671( 53) 0 20 H 18 0.000007( 19) 19 -0.001081( 37) 1 -0.000026( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024066704 RMS 0.006742452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.82505 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388105 -0.095394 -0.264020 2 6 0 -2.371826 -0.089534 1.126707 3 6 0 -1.155831 -0.095049 1.801426 4 6 0 0.042116 -0.104424 1.093260 5 6 0 0.031894 -0.111083 -0.300943 6 6 0 -1.193161 -0.105629 -0.967612 7 1 0 -1.207614 -0.102225 -2.052432 8 6 0 1.273269 -0.019292 -1.146085 9 6 0 2.637875 -0.472402 -0.565724 10 1 0 3.181397 -1.103167 -1.262500 11 1 0 2.538388 -0.955956 0.400322 12 1 0 1.118313 -0.439265 -2.138760 13 1 0 0.980528 -0.090773 1.632922 14 1 0 -1.138140 -0.087706 2.884913 15 1 0 -3.302163 -0.080543 1.681715 16 1 0 -3.330331 -0.091036 -0.799105 17 1 0 1.343608 1.089466 -1.393806 18 5 0 2.851026 1.059605 -0.631549 19 1 0 3.355419 1.556785 -1.590883 20 1 0 2.510659 1.741341 0.284842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390834 0.000000 3 C 2.405113 1.390655 0.000000 4 C 2.783571 2.414220 1.391640 0.000000 5 C 2.420332 2.795804 2.414726 1.394257 0.000000 6 C 1.386736 2.403265 2.769309 2.402729 1.394718 7 H 2.142901 3.385628 3.854213 3.384851 2.145734 8 C 3.766895 4.296189 3.820221 2.556884 1.504561 9 C 5.049123 5.301700 4.487538 3.102515 2.644201 10 H 5.747341 6.129767 5.405135 4.049960 3.439214 11 H 5.045022 5.038703 4.043699 2.727020 2.736438 12 H 3.990974 4.792355 4.562377 3.422905 2.159996 13 H 3.866019 3.390360 2.142998 1.082607 2.154101 14 H 3.387957 2.147853 1.083657 2.145531 3.393996 15 H 2.149792 1.083347 2.149717 3.395741 3.879150 16 H 1.083570 2.151159 3.389871 3.867121 3.398989 17 H 4.075046 4.641926 4.226083 3.050369 2.087165 18 B 5.377509 5.629403 4.827784 3.495698 3.070393 19 H 6.121955 6.549581 5.881130 4.576267 3.935931 20 H 5.260488 5.281998 4.372128 3.186549 3.149427 6 7 8 9 10 6 C 0.000000 7 H 1.084922 0.000000 8 C 2.474386 2.642560 0.000000 9 C 3.869480 4.139459 1.550573 0.000000 10 H 4.496532 4.570481 2.197564 1.085715 0.000000 11 H 4.064327 4.558222 2.206635 1.084881 1.788884 12 H 2.612626 2.351805 1.088941 2.187376 2.337715 13 H 3.389384 4.286016 2.795297 2.779655 3.775212 14 H 3.852959 4.937855 4.697715 5.129637 6.073763 15 H 3.386363 4.281526 5.379107 6.363064 7.193797 16 H 2.143852 2.465133 4.617215 5.984930 6.606189 17 H 2.836387 2.891825 1.138270 2.190953 2.863974 18 B 4.222104 4.454360 1.979415 1.548164 2.277021 19 H 4.882794 4.877152 2.649003 2.383993 2.685790 20 H 4.324144 4.763102 2.584282 2.374932 3.306868 11 12 13 14 15 11 H 0.000000 12 H 2.954745 0.000000 13 H 2.166741 3.790253 0.000000 14 H 4.521494 5.518376 2.460945 0.000000 15 H 6.043207 5.853659 4.282982 2.476032 0.000000 16 H 6.052154 4.659010 4.949572 4.286922 2.481002 17 H 2.971555 1.715440 3.268925 5.084510 5.693061 18 B 2.285823 2.742370 3.154356 5.440154 6.671796 19 H 3.308520 3.047791 4.329835 6.552036 7.596983 20 H 2.699910 3.545070 2.741397 4.839372 6.249753 16 17 18 19 20 16 H 0.000000 17 H 4.857259 0.000000 18 B 6.289771 1.689448 0.000000 19 H 6.931196 2.074755 1.192444 0.000000 20 H 6.216889 2.145881 1.191800 2.065436 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0729021 1.0451760 0.8979345 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0772372905 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000042 -0.000074 -0.000033 Rot= 1.000000 0.000060 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392772569 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17318076D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 4.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.77D-09 4.83D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-12 1.98D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001503853 -0.000584195 0.001012784 2 6 -0.000750676 -0.000148037 0.001032515 3 6 -0.000207903 -0.000305894 -0.000057183 4 6 -0.000657495 -0.000164644 -0.001025126 5 6 -0.001082789 0.000030078 -0.001045157 6 6 -0.001921256 -0.000764636 0.000145702 7 1 -0.000249627 -0.000104216 0.000012213 8 6 -0.001118078 0.000069403 -0.002144807 9 6 -0.000114422 0.002157445 0.000642027 10 1 -0.000031830 0.000023712 0.000167611 11 1 -0.000185962 0.000177581 0.000040517 12 1 -0.000038447 -0.000625598 0.000075731 13 1 -0.000039497 -0.000003126 -0.000113549 14 1 0.000064615 -0.000027827 -0.000005669 15 1 -0.000030048 0.000010424 0.000142038 16 1 -0.000152514 -0.000067501 0.000129660 17 1 -0.000211643 -0.000228477 -0.000662446 18 5 0.007099183 0.000407503 0.001614396 19 1 0.000722007 -0.000083444 0.000123707 20 1 0.000410234 0.000231452 -0.000084964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007099183 RMS 0.001151536 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001445( 1) 3 C 2 0.002728( 2) 1 0.013525( 20) 4 C 3 0.002561( 3) 2 0.014702( 21) 1 0.023033( 38) 0 5 C 4 -0.001394( 4) 3 0.009956( 22) 2 0.011749( 39) 0 6 C 1 0.000668( 5) 2 0.007221( 23) 3 0.009572( 40) 0 7 H 6 -0.000012( 6) 1 -0.000511( 24) 2 -0.000186( 41) 0 8 C 5 0.005547( 7) 6 0.008499( 25) 1 0.002396( 42) 0 9 C 8 0.007275( 8) 5 0.002750( 26) 6 -0.008943( 43) 0 10 H 9 -0.000138( 9) 8 0.000204( 27) 5 -0.000042( 44) 0 11 H 9 -0.000033( 10) 8 -0.000443( 28) 5 -0.000250( 45) 0 12 H 8 -0.000063( 11) 5 -0.000070( 29) 6 -0.001170( 46) 0 13 H 4 -0.000092( 12) 5 -0.000159( 30) 6 -0.000005( 47) 0 14 H 3 -0.000005( 13) 4 -0.000133( 31) 5 -0.000049( 48) 0 15 H 2 0.000097( 14) 1 0.000220( 32) 6 -0.000018( 49) 0 16 H 1 0.000066( 15) 2 -0.000386( 33) 3 -0.000120( 50) 0 17 H 8 -0.000230( 16) 2 0.000644( 34) 3 -0.002197( 51) 0 18 B 9 0.000754( 17) 2 0.023544( 35) 3 0.014148( 52) 0 19 H 18 0.000382( 18) 1 0.000368( 36) 2 -0.000653( 53) 0 20 H 18 0.000011( 19) 19 -0.001079( 37) 1 -0.000040( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023544176 RMS 0.006586675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.86484 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388994 -0.095743 -0.263421 2 6 0 -2.372266 -0.089627 1.127318 3 6 0 -1.155949 -0.095228 1.801390 4 6 0 0.041729 -0.104516 1.092650 5 6 0 0.031251 -0.111062 -0.301564 6 6 0 -1.194298 -0.106077 -0.967529 7 1 0 -1.209374 -0.102954 -2.052351 8 6 0 1.272608 -0.019256 -1.147346 9 6 0 2.637797 -0.471128 -0.565342 10 1 0 3.181167 -1.103004 -1.261315 11 1 0 2.537077 -0.954698 0.400616 12 1 0 1.118039 -0.443660 -2.138252 13 1 0 0.980254 -0.090788 1.632114 14 1 0 -1.137678 -0.087901 2.884872 15 1 0 -3.302370 -0.080481 1.682717 16 1 0 -3.331405 -0.091522 -0.798189 17 1 0 1.342121 1.087861 -1.398443 18 5 0 2.855600 1.059868 -0.630508 19 1 0 3.360514 1.556186 -1.590010 20 1 0 2.513586 1.742974 0.284260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390853 0.000000 3 C 2.404962 1.390623 0.000000 4 C 2.783418 2.414290 1.391701 0.000000 5 C 2.420594 2.796258 2.414977 1.394269 0.000000 6 C 1.386785 2.403386 2.769206 2.402520 1.394814 7 H 2.142854 3.385673 3.854119 3.384714 2.145803 8 C 3.767559 4.296994 3.820825 2.557325 1.504906 9 C 5.049821 5.302016 4.487230 3.102081 2.644486 10 H 5.747787 6.129692 5.404290 4.048975 3.439046 11 H 5.044296 5.037668 4.042190 2.725524 2.735679 12 H 3.991906 4.792861 4.562149 3.422307 2.159896 13 H 3.865864 3.390312 2.142904 1.082608 2.154096 14 H 3.387860 2.147838 1.083660 2.145539 3.394158 15 H 2.149870 1.083349 2.149750 3.395844 3.879606 16 H 1.083575 2.151169 3.389755 3.866972 3.399188 17 H 4.075586 4.643556 4.228355 3.052593 2.087806 18 B 5.382931 5.633993 4.831242 3.498990 3.075097 19 H 6.127442 6.554185 5.884489 4.579184 3.940025 20 H 5.264610 5.285898 4.375632 3.190107 3.153192 6 7 8 9 10 6 C 0.000000 7 H 1.084930 0.000000 8 C 2.474975 2.643157 0.000000 9 C 3.870397 4.140951 1.551340 0.000000 10 H 4.497207 4.571946 2.197748 1.085770 0.000000 11 H 4.063883 4.558334 2.206834 1.084924 1.788536 12 H 2.613706 2.353787 1.088993 2.187342 2.336718 13 H 3.389256 4.286012 2.795708 2.778655 3.773663 14 H 3.852860 4.937766 4.698188 5.128845 6.072374 15 H 3.386506 4.281573 5.379910 6.363329 7.193687 16 H 2.143855 2.464968 4.617800 5.985791 6.606904 17 H 2.836299 2.890633 1.137361 2.191638 2.863701 18 B 4.227846 4.460696 1.984311 1.547783 2.276384 19 H 4.888447 4.883686 2.652795 2.383751 2.685423 20 H 4.328322 4.767351 2.587465 2.374763 3.306668 11 12 13 14 15 11 H 0.000000 12 H 2.953080 0.000000 13 H 2.164862 3.789349 0.000000 14 H 4.519589 5.517843 2.460700 0.000000 15 H 6.042117 5.854205 4.282935 2.476111 0.000000 16 H 6.051553 4.660185 4.949422 4.286886 2.481100 17 H 2.972639 1.715542 3.271764 5.087101 5.694722 18 B 2.285421 2.748273 3.156009 5.442567 6.676226 19 H 3.308350 3.054284 4.331311 6.554489 7.601543 20 H 2.700282 3.549293 2.744176 4.842211 6.253480 16 17 18 19 20 16 H 0.000000 17 H 4.857272 0.000000 18 B 6.295462 1.697388 0.000000 19 H 6.937125 2.080851 1.192441 0.000000 20 H 6.221012 2.152439 1.191809 2.065204 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0724774 1.0443183 0.8972062 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9908672161 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000040 -0.000073 -0.000032 Rot= 1.000000 0.000059 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.392889314 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17259542D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 4.25D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.77D-09 4.82D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.38D-12 1.99D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.39D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001465965 -0.000583833 0.000990441 2 6 -0.000720349 -0.000161579 0.001009601 3 6 -0.000187556 -0.000293074 -0.000061202 4 6 -0.000637170 -0.000141502 -0.001016120 5 6 -0.001066285 0.000040102 -0.001032356 6 6 -0.001881478 -0.000732504 0.000130517 7 1 -0.000244684 -0.000100593 0.000011019 8 6 -0.001093097 0.000045214 -0.002076915 9 6 -0.000147924 0.002103590 0.000631872 10 1 -0.000032929 0.000022799 0.000165553 11 1 -0.000181915 0.000176257 0.000041613 12 1 -0.000037456 -0.000605151 0.000075454 13 1 -0.000037657 -0.000001118 -0.000113137 14 1 0.000065147 -0.000026838 -0.000006057 15 1 -0.000028006 0.000006792 0.000139228 16 1 -0.000149175 -0.000068747 0.000127591 17 1 -0.000207058 -0.000222118 -0.000640572 18 5 0.006930797 0.000400569 0.001580619 19 1 0.000709772 -0.000084831 0.000121881 20 1 0.000412987 0.000226565 -0.000079030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930797 RMS 0.001124318 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001460( 1) 3 C 2 0.002659( 2) 1 0.013265( 20) 4 C 3 0.002431( 3) 2 0.014258( 21) 1 0.022509( 38) 0 5 C 4 -0.001432( 4) 3 0.009571( 22) 2 0.011456( 39) 0 6 C 1 0.000693( 5) 2 0.007154( 23) 3 0.009369( 40) 0 7 H 6 -0.000011( 6) 1 -0.000501( 24) 2 -0.000179( 41) 0 8 C 5 0.005375( 7) 6 0.008421( 25) 1 0.002276( 42) 0 9 C 8 0.007090( 8) 5 0.002618( 26) 6 -0.008733( 43) 0 10 H 9 -0.000137( 9) 8 0.000200( 27) 5 -0.000043( 44) 0 11 H 9 -0.000031( 10) 8 -0.000435( 28) 5 -0.000250( 45) 0 12 H 8 -0.000063( 11) 5 -0.000069( 29) 6 -0.001132( 46) 0 13 H 4 -0.000090( 12) 5 -0.000160( 30) 6 -0.000001( 47) 0 14 H 3 -0.000006( 13) 4 -0.000134( 31) 5 -0.000047( 48) 0 15 H 2 0.000094( 14) 1 0.000218( 32) 6 -0.000012( 49) 0 16 H 1 0.000065( 15) 2 -0.000379( 33) 3 -0.000122( 50) 0 17 H 8 -0.000224( 16) 2 0.000617( 34) 3 -0.002129( 51) 0 18 B 9 0.000735( 17) 2 0.023032( 35) 3 0.013855( 52) 0 19 H 18 0.000374( 18) 1 0.000344( 36) 2 -0.000635( 53) 0 20 H 18 0.000015( 19) 19 -0.001076( 37) 1 -0.000053( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023032209 RMS 0.006434357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.90463 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389880 -0.096100 -0.262821 2 6 0 -2.372698 -0.089730 1.127929 3 6 0 -1.156058 -0.095404 1.801352 4 6 0 0.041345 -0.104595 1.092031 5 6 0 0.030604 -0.111035 -0.302192 6 6 0 -1.195438 -0.106516 -0.967454 7 1 0 -1.211140 -0.103675 -2.052275 8 6 0 1.271946 -0.019233 -1.148595 9 6 0 2.637697 -0.469856 -0.564958 10 1 0 3.180925 -1.102843 -1.260117 11 1 0 2.535764 -0.953421 0.400924 12 1 0 1.117765 -0.448014 -2.137732 13 1 0 0.979986 -0.090789 1.631291 14 1 0 -1.137201 -0.088093 2.884827 15 1 0 -3.302567 -0.080445 1.683722 16 1 0 -3.332481 -0.092027 -0.797267 17 1 0 1.340630 1.086262 -1.403036 18 5 0 2.860171 1.060132 -0.629465 19 1 0 3.365642 1.555564 -1.589129 20 1 0 2.516599 1.744610 0.283707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390871 0.000000 3 C 2.404813 1.390592 0.000000 4 C 2.783263 2.414356 1.391760 0.000000 5 C 2.420850 2.796705 2.415224 1.394279 0.000000 6 C 1.386833 2.403508 2.769108 2.402314 1.394909 7 H 2.142809 3.385721 3.854029 3.384580 2.145873 8 C 3.768219 4.297786 3.821412 2.557747 1.505243 9 C 5.050496 5.302303 4.486893 3.101624 2.644756 10 H 5.748216 6.129591 5.403419 4.047969 3.438870 11 H 5.043563 5.036616 4.040661 2.724015 2.734926 12 H 3.992832 4.793354 4.561906 3.421693 2.159788 13 H 3.865707 3.390261 2.142808 1.082608 2.154088 14 H 3.387766 2.147823 1.083664 2.145545 3.394317 15 H 2.149947 1.083351 2.149782 3.395944 3.880054 16 H 1.083580 2.151178 3.389638 3.866821 3.399382 17 H 4.076122 4.645164 4.230589 3.054773 2.088431 18 B 5.388352 5.638576 4.834690 3.502273 3.079804 19 H 6.132953 6.558806 5.887854 4.582106 3.944139 20 H 5.268818 5.289872 4.379190 3.193717 3.157035 6 7 8 9 10 6 C 0.000000 7 H 1.084939 0.000000 8 C 2.475564 2.643764 0.000000 9 C 3.871298 4.142433 1.552085 0.000000 10 H 4.497874 4.573411 2.197918 1.085825 0.000000 11 H 4.063445 4.558459 2.207023 1.084967 1.788188 12 H 2.614782 2.355774 1.089044 2.187302 2.335731 13 H 3.389129 4.286008 2.796092 2.777626 3.772085 14 H 3.852765 4.937680 4.698641 5.128023 6.070955 15 H 3.386651 4.281621 5.380701 6.363564 7.193549 16 H 2.143857 2.464806 4.618385 5.986631 6.607604 17 H 2.836211 2.889463 1.136476 2.192318 2.863441 18 B 4.233589 4.467036 1.989217 1.547423 2.275756 19 H 4.894123 4.890246 2.656617 2.383517 2.685050 20 H 4.332585 4.771689 2.590713 2.374606 3.306465 11 12 13 14 15 11 H 0.000000 12 H 2.951430 0.000000 13 H 2.162957 3.788421 0.000000 14 H 4.517659 5.517293 2.460456 0.000000 15 H 6.041008 5.854738 4.282887 2.476191 0.000000 16 H 6.050948 4.661359 4.949270 4.286850 2.481196 17 H 2.973705 1.715649 3.274546 5.089648 5.696364 18 B 2.285024 2.754153 3.157647 5.444966 6.680651 19 H 3.308173 3.060758 4.332775 6.556942 7.606122 20 H 2.700643 3.553549 2.746971 4.845088 6.257281 16 17 18 19 20 16 H 0.000000 17 H 4.857292 0.000000 18 B 6.301156 1.705315 0.000000 19 H 6.943087 2.086995 1.192438 0.000000 20 H 6.225229 2.159034 1.191819 2.064976 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0720524 1.0434662 0.8964816 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9051708030 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000039 -0.000073 -0.000031 Rot= 1.000000 0.000059 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393003345 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17202600D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 4.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.77D-09 4.80D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.39D-12 2.00D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001428923 -0.000582926 0.000967902 2 6 -0.000690620 -0.000175155 0.000986504 3 6 -0.000168167 -0.000280211 -0.000064612 4 6 -0.000617096 -0.000119024 -0.001005814 5 6 -0.001050012 0.000049279 -0.001018542 6 6 -0.001842173 -0.000701556 0.000116224 7 1 -0.000239712 -0.000096984 0.000009897 8 6 -0.001070026 0.000022809 -0.002011915 9 6 -0.000179211 0.002051897 0.000621062 10 1 -0.000034030 0.000021946 0.000163375 11 1 -0.000178025 0.000174820 0.000042495 12 1 -0.000036674 -0.000585714 0.000075187 13 1 -0.000035857 0.000000957 -0.000112584 14 1 0.000065506 -0.000025741 -0.000006391 15 1 -0.000026021 0.000003232 0.000136394 16 1 -0.000145898 -0.000069783 0.000125489 17 1 -0.000202560 -0.000216101 -0.000619816 18 5 0.006766704 0.000392595 0.001548193 19 1 0.000697725 -0.000085992 0.000120254 20 1 0.000415069 0.000221652 -0.000073303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766704 RMS 0.001097848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001473( 1) 3 C 2 0.002592( 2) 1 0.013007( 20) 4 C 3 0.002307( 3) 2 0.013824( 21) 1 0.021996( 38) 0 5 C 4 -0.001465( 4) 3 0.009200( 22) 2 0.011171( 39) 0 6 C 1 0.000715( 5) 2 0.007081( 23) 3 0.009170( 40) 0 7 H 6 -0.000010( 6) 1 -0.000491( 24) 2 -0.000173( 41) 0 8 C 5 0.005207( 7) 6 0.008336( 25) 1 0.002160( 42) 0 9 C 8 0.006911( 8) 5 0.002491( 26) 6 -0.008527( 43) 0 10 H 9 -0.000136( 9) 8 0.000195( 27) 5 -0.000045( 44) 0 11 H 9 -0.000030( 10) 8 -0.000427( 28) 5 -0.000250( 45) 0 12 H 8 -0.000063( 11) 5 -0.000068( 29) 6 -0.001096( 46) 0 13 H 4 -0.000088( 12) 5 -0.000161( 30) 6 0.000002( 47) 0 14 H 3 -0.000006( 13) 4 -0.000134( 31) 5 -0.000045( 48) 0 15 H 2 0.000091( 14) 1 0.000215( 32) 6 -0.000006( 49) 0 16 H 1 0.000063( 15) 2 -0.000372( 33) 3 -0.000124( 50) 0 17 H 8 -0.000218( 16) 2 0.000591( 34) 3 -0.002063( 51) 0 18 B 9 0.000715( 17) 2 0.022530( 35) 3 0.013572( 52) 0 19 H 18 0.000367( 18) 1 0.000322( 36) 2 -0.000617( 53) 0 20 H 18 0.000018( 19) 19 -0.001071( 37) 1 -0.000065( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022530475 RMS 0.006285431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.94442 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390764 -0.096465 -0.262222 2 6 0 -2.373122 -0.089844 1.128540 3 6 0 -1.156157 -0.095575 1.801310 4 6 0 0.040965 -0.104663 1.091403 5 6 0 0.029950 -0.111001 -0.302826 6 6 0 -1.196581 -0.106946 -0.967385 7 1 0 -1.212911 -0.104385 -2.052206 8 6 0 1.271283 -0.019224 -1.149834 9 6 0 2.637576 -0.468585 -0.564572 10 1 0 3.180668 -1.102685 -1.258908 11 1 0 2.534449 -0.952124 0.401246 12 1 0 1.117489 -0.452330 -2.137202 13 1 0 0.979725 -0.090774 1.630454 14 1 0 -1.136712 -0.088280 2.884778 15 1 0 -3.302755 -0.080434 1.684729 16 1 0 -3.333558 -0.092551 -0.796338 17 1 0 1.339137 1.084670 -1.407586 18 5 0 2.864740 1.060397 -0.628418 19 1 0 3.370801 1.554918 -1.588239 20 1 0 2.519698 1.746248 0.283183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390889 0.000000 3 C 2.404666 1.390560 0.000000 4 C 2.783105 2.414418 1.391816 0.000000 5 C 2.421099 2.797144 2.415467 1.394288 0.000000 6 C 1.386881 2.403631 2.769014 2.402111 1.395004 7 H 2.142766 3.385771 3.853944 3.384448 2.145945 8 C 3.768874 4.298565 3.821982 2.558150 1.505574 9 C 5.051147 5.302562 4.486529 3.101142 2.645012 10 H 5.748627 6.129465 5.402523 4.046943 3.438684 11 H 5.042823 5.035548 4.039113 2.722494 2.734176 12 H 3.993750 4.793833 4.561647 3.421063 2.159672 13 H 3.865547 3.390207 2.142711 1.082608 2.154078 14 H 3.387672 2.147810 1.083667 2.145550 3.394472 15 H 2.150024 1.083352 2.149814 3.396039 3.880494 16 H 1.083585 2.151186 3.389522 3.866668 3.399571 17 H 4.076654 4.646750 4.232787 3.056913 2.089042 18 B 5.393770 5.643151 4.838126 3.505547 3.084512 19 H 6.138487 6.563443 5.891225 4.585031 3.948273 20 H 5.273110 5.293916 4.382800 3.197375 3.160952 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 C 2.476153 2.644380 0.000000 9 C 3.872183 4.143905 1.552809 0.000000 10 H 4.498532 4.574873 2.198076 1.085879 0.000000 11 H 4.063012 4.558596 2.207202 1.085011 1.787841 12 H 2.615852 2.357765 1.089096 2.187257 2.334752 13 H 3.389002 4.286003 2.796449 2.776571 3.770480 14 H 3.852674 4.937599 4.699075 5.127172 6.069507 15 H 3.386795 4.281671 5.381479 6.363768 7.193383 16 H 2.143860 2.464648 4.618971 5.987450 6.608289 17 H 2.836123 2.888311 1.135615 2.192993 2.863191 18 B 4.239330 4.473380 1.994132 1.547084 2.275138 19 H 4.899820 4.896833 2.660470 2.383292 2.684672 20 H 4.336931 4.776113 2.594025 2.374462 3.306258 11 12 13 14 15 11 H 0.000000 12 H 2.949795 0.000000 13 H 2.161028 3.787471 0.000000 14 H 4.515704 5.516724 2.460212 0.000000 15 H 6.039878 5.855256 4.282836 2.476272 0.000000 16 H 6.050338 4.662530 4.949115 4.286814 2.481288 17 H 2.974756 1.715761 3.277275 5.092154 5.697986 18 B 2.284631 2.760011 3.159268 5.447350 6.685068 19 H 3.307989 3.067217 4.334228 6.559395 7.610719 20 H 2.700993 3.557836 2.749782 4.848002 6.261154 16 17 18 19 20 16 H 0.000000 17 H 4.857320 0.000000 18 B 6.306852 1.713229 0.000000 19 H 6.949079 2.093186 1.192437 0.000000 20 H 6.229539 2.165665 1.191831 2.064753 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0716268 1.0426198 0.8957607 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8201584566 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000037 -0.000073 -0.000029 Rot= 1.000000 0.000058 -0.000007 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393114743 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17147415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.23D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.77D-09 4.79D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.40D-12 2.01D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.43D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001392708 -0.000581530 0.000945278 2 6 -0.000661603 -0.000188683 0.000963331 3 6 -0.000149759 -0.000267363 -0.000067480 4 6 -0.000597330 -0.000097171 -0.000994351 5 6 -0.001033885 0.000057761 -0.001003853 6 6 -0.001803322 -0.000671760 0.000102828 7 1 -0.000234726 -0.000093408 0.000008846 8 6 -0.001048556 0.000001920 -0.001949664 9 6 -0.000208459 0.002002166 0.000609581 10 1 -0.000035110 0.000021162 0.000161083 11 1 -0.000174277 0.000173270 0.000043172 12 1 -0.000036075 -0.000567200 0.000074915 13 1 -0.000034103 0.000003079 -0.000111896 14 1 0.000065706 -0.000024557 -0.000006676 15 1 -0.000024103 -0.000000249 0.000133544 16 1 -0.000142678 -0.000070633 0.000123360 17 1 -0.000198129 -0.000210399 -0.000600085 18 5 0.006606686 0.000383814 0.001517016 19 1 0.000685893 -0.000086945 0.000118821 20 1 0.000416536 0.000216726 -0.000067770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006606686 RMS 0.001072086 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001482( 1) 3 C 2 0.002526( 2) 1 0.012750( 20) 4 C 3 0.002188( 3) 2 0.013402( 21) 1 0.021495( 38) 0 5 C 4 -0.001494( 4) 3 0.008841( 22) 2 0.010891( 39) 0 6 C 1 0.000734( 5) 2 0.007003( 23) 3 0.008976( 40) 0 7 H 6 -0.000009( 6) 1 -0.000481( 24) 2 -0.000167( 41) 0 8 C 5 0.005044( 7) 6 0.008244( 25) 1 0.002049( 42) 0 9 C 8 0.006736( 8) 5 0.002370( 26) 6 -0.008326( 43) 0 10 H 9 -0.000135( 9) 8 0.000190( 27) 5 -0.000046( 44) 0 11 H 9 -0.000028( 10) 8 -0.000419( 28) 5 -0.000249( 45) 0 12 H 8 -0.000063( 11) 5 -0.000067( 29) 6 -0.001061( 46) 0 13 H 4 -0.000086( 12) 5 -0.000162( 30) 6 0.000006( 47) 0 14 H 3 -0.000006( 13) 4 -0.000135( 31) 5 -0.000043( 48) 0 15 H 2 0.000088( 14) 1 0.000212( 32) 6 0.000001( 49) 0 16 H 1 0.000061( 15) 2 -0.000365( 33) 3 -0.000125( 50) 0 17 H 8 -0.000213( 16) 2 0.000567( 34) 3 -0.002001( 51) 0 18 B 9 0.000694( 17) 2 0.022039( 35) 3 0.013296( 52) 0 19 H 18 0.000360( 18) 1 0.000302( 36) 2 -0.000600( 53) 0 20 H 18 0.000022( 19) 19 -0.001066( 37) 1 -0.000077( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022038623 RMS 0.006139812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 2.98421 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391646 -0.096838 -0.261622 2 6 0 -2.373537 -0.089969 1.129150 3 6 0 -1.156248 -0.095743 1.801266 4 6 0 0.040588 -0.104718 1.090769 5 6 0 0.029292 -0.110962 -0.303465 6 6 0 -1.197726 -0.107368 -0.967323 7 1 0 -1.214685 -0.105085 -2.052143 8 6 0 1.270617 -0.019227 -1.151064 9 6 0 2.637433 -0.467317 -0.564184 10 1 0 3.180397 -1.102528 -1.257688 11 1 0 2.533131 -0.950809 0.401579 12 1 0 1.117211 -0.456609 -2.136662 13 1 0 0.979472 -0.090742 1.629602 14 1 0 -1.136209 -0.088463 2.884727 15 1 0 -3.302932 -0.080449 1.685739 16 1 0 -3.334636 -0.093094 -0.795404 17 1 0 1.337643 1.083084 -1.412097 18 5 0 2.869306 1.060662 -0.627368 19 1 0 3.375993 1.554251 -1.587338 20 1 0 2.522878 1.747886 0.282687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390908 0.000000 3 C 2.404521 1.390528 0.000000 4 C 2.782946 2.414475 1.391870 0.000000 5 C 2.421341 2.797574 2.415705 1.394294 0.000000 6 C 1.386929 2.403755 2.768924 2.401910 1.395096 7 H 2.142725 3.385823 3.853864 3.384318 2.146017 8 C 3.769523 4.299330 3.822535 2.558534 1.505897 9 C 5.051776 5.302792 4.486138 3.100638 2.645253 10 H 5.749020 6.129312 5.401602 4.045897 3.438489 11 H 5.042077 5.034462 4.037546 2.720961 2.733430 12 H 3.994658 4.794297 4.561372 3.420418 2.159548 13 H 3.865385 3.390151 2.142613 1.082607 2.154065 14 H 3.387581 2.147797 1.083671 2.145553 3.394624 15 H 2.150099 1.083354 2.149845 3.396130 3.880925 16 H 1.083590 2.151193 3.389407 3.866513 3.399756 17 H 4.077181 4.648317 4.234952 3.059013 2.089638 18 B 5.399184 5.647718 4.841551 3.508811 3.089222 19 H 6.144044 6.568095 5.894601 4.587959 3.952426 20 H 5.277483 5.298027 4.386458 3.201079 3.164942 6 7 8 9 10 6 C 0.000000 7 H 1.084955 0.000000 8 C 2.476741 2.645003 0.000000 9 C 3.873052 4.145365 1.553512 0.000000 10 H 4.499179 4.576330 2.198220 1.085933 0.000000 11 H 4.062583 4.558742 2.207371 1.085054 1.787495 12 H 2.616917 2.359757 1.089146 2.187207 2.333783 13 H 3.388877 4.285998 2.796780 2.775489 3.768849 14 H 3.852588 4.937522 4.699491 5.126295 6.068033 15 H 3.386939 4.281722 5.382243 6.363942 7.193189 16 H 2.143863 2.464494 4.619557 5.988249 6.608958 17 H 2.836034 2.887176 1.134777 2.193662 2.862950 18 B 4.245069 4.479725 1.999055 1.546763 2.274527 19 H 4.905538 4.903445 2.664353 2.383076 2.684288 20 H 4.341358 4.780619 2.597400 2.374329 3.306047 11 12 13 14 15 11 H 0.000000 12 H 2.948174 0.000000 13 H 2.159077 3.786498 0.000000 14 H 4.513726 5.516138 2.459970 0.000000 15 H 6.038727 5.855759 4.282784 2.476353 0.000000 16 H 6.049722 4.663696 4.948958 4.286778 2.481378 17 H 2.975791 1.715878 3.279952 5.094621 5.699590 18 B 2.284242 2.765847 3.160873 5.449720 6.689478 19 H 3.307799 3.073664 4.335668 6.561848 7.615334 20 H 2.701332 3.562155 2.752605 4.850949 6.265096 16 17 18 19 20 16 H 0.000000 17 H 4.857355 0.000000 18 B 6.312550 1.721131 0.000000 19 H 6.955102 2.099424 1.192436 0.000000 20 H 6.233936 2.172335 1.191843 2.064532 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0712004 1.0417794 0.8950435 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7358374886 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000035 -0.000072 -0.000028 Rot= 1.000000 0.000058 -0.000006 -0.000006 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393223579 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17094113D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.21D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.77D-09 4.77D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.45D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001357299 -0.000579699 0.000922667 2 6 -0.000633385 -0.000202084 0.000940173 3 6 -0.000132344 -0.000254579 -0.000069864 4 6 -0.000577920 -0.000075906 -0.000981867 5 6 -0.001017833 0.000065674 -0.000988417 6 6 -0.001764911 -0.000643080 0.000090324 7 1 -0.000229736 -0.000089883 0.000007866 8 6 -0.001028426 -0.000017666 -0.001890022 9 6 -0.000235806 0.001954219 0.000597424 10 1 -0.000036150 0.000020455 0.000158682 11 1 -0.000170654 0.000171607 0.000043653 12 1 -0.000035639 -0.000549535 0.000074628 13 1 -0.000032401 0.000005233 -0.000111081 14 1 0.000065758 -0.000023307 -0.000006917 15 1 -0.000022258 -0.000003641 0.000130689 16 1 -0.000139510 -0.000071317 0.000121206 17 1 -0.000193753 -0.000204989 -0.000581293 18 5 0.006450540 0.000374409 0.001486998 19 1 0.000674290 -0.000087709 0.000117571 20 1 0.000417436 0.000211798 -0.000062421 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450540 RMS 0.001046995 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001488( 1) 3 C 2 0.002461( 2) 1 0.012494( 20) 4 C 3 0.002074( 3) 2 0.012990( 21) 1 0.021006( 38) 0 5 C 4 -0.001518( 4) 3 0.008495( 22) 2 0.010618( 39) 0 6 C 1 0.000750( 5) 2 0.006921( 23) 3 0.008787( 40) 0 7 H 6 -0.000008( 6) 1 -0.000471( 24) 2 -0.000160( 41) 0 8 C 5 0.004887( 7) 6 0.008146( 25) 1 0.001940( 42) 0 9 C 8 0.006566( 8) 5 0.002254( 26) 6 -0.008130( 43) 0 10 H 9 -0.000134( 9) 8 0.000186( 27) 5 -0.000047( 44) 0 11 H 9 -0.000027( 10) 8 -0.000411( 28) 5 -0.000248( 45) 0 12 H 8 -0.000063( 11) 5 -0.000067( 29) 6 -0.001028( 46) 0 13 H 4 -0.000084( 12) 5 -0.000162( 30) 6 0.000010( 47) 0 14 H 3 -0.000007( 13) 4 -0.000135( 31) 5 -0.000041( 48) 0 15 H 2 0.000085( 14) 1 0.000208( 32) 6 0.000007( 49) 0 16 H 1 0.000059( 15) 2 -0.000358( 33) 3 -0.000127( 50) 0 17 H 8 -0.000208( 16) 2 0.000545( 34) 3 -0.001941( 51) 0 18 B 9 0.000674( 17) 2 0.021556( 35) 3 0.013028( 52) 0 19 H 18 0.000353( 18) 1 0.000283( 36) 2 -0.000582( 53) 0 20 H 18 0.000025( 19) 19 -0.001059( 37) 1 -0.000088( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021556293 RMS 0.005997409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.02400 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392526 -0.097218 -0.261024 2 6 0 -2.373944 -0.090106 1.129760 3 6 0 -1.156329 -0.095906 1.801220 4 6 0 0.040214 -0.104761 1.090129 5 6 0 0.028629 -0.110916 -0.304109 6 6 0 -1.198872 -0.107781 -0.967268 7 1 0 -1.216462 -0.105775 -2.052086 8 6 0 1.269948 -0.019242 -1.152283 9 6 0 2.637270 -0.466049 -0.563795 10 1 0 3.180112 -1.102373 -1.256459 11 1 0 2.531810 -0.949477 0.401923 12 1 0 1.116930 -0.460853 -2.136110 13 1 0 0.979225 -0.090693 1.628737 14 1 0 -1.135696 -0.088640 2.884673 15 1 0 -3.303099 -0.080490 1.686750 16 1 0 -3.335715 -0.093653 -0.794465 17 1 0 1.336147 1.081501 -1.416569 18 5 0 2.873868 1.060926 -0.626315 19 1 0 3.381216 1.553564 -1.586425 20 1 0 2.526138 1.749525 0.282221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390926 0.000000 3 C 2.404378 1.390496 0.000000 4 C 2.782786 2.414528 1.391921 0.000000 5 C 2.421578 2.797995 2.415939 1.394299 0.000000 6 C 1.386976 2.403879 2.768840 2.401713 1.395188 7 H 2.142686 3.385876 3.853788 3.384192 2.146091 8 C 3.770165 4.300081 3.823072 2.558900 1.506213 9 C 5.052382 5.302993 4.485722 3.100112 2.645480 10 H 5.749393 6.129133 5.400657 4.044831 3.438284 11 H 5.041323 5.033358 4.035962 2.719416 2.732687 12 H 3.995555 4.794744 4.561081 3.419757 2.159417 13 H 3.865223 3.390092 2.142515 1.082607 2.154051 14 H 3.387492 2.147785 1.083674 2.145556 3.394772 15 H 2.150173 1.083355 2.149875 3.396217 3.881347 16 H 1.083595 2.151199 3.389293 3.866357 3.399935 17 H 4.077704 4.649864 4.237085 3.061078 2.090222 18 B 5.404595 5.652275 4.844963 3.512065 3.093932 19 H 6.149624 6.572761 5.897983 4.590891 3.956598 20 H 5.281934 5.302204 4.390163 3.204825 3.169002 6 7 8 9 10 6 C 0.000000 7 H 1.084963 0.000000 8 C 2.477326 2.645632 0.000000 9 C 3.873904 4.146813 1.554196 0.000000 10 H 4.499816 4.577783 2.198352 1.085987 0.000000 11 H 4.062158 4.558897 2.207530 1.085097 1.787149 12 H 2.617975 2.361749 1.089197 2.187152 2.332821 13 H 3.388752 4.285992 2.797088 2.774384 3.767194 14 H 3.852506 4.937450 4.699889 5.125392 6.066533 15 H 3.387082 4.281774 5.382994 6.364087 7.192965 16 H 2.143865 2.464344 4.620141 5.989027 6.609611 17 H 2.835945 2.886056 1.133960 2.194324 2.862717 18 B 4.250804 4.486069 2.003987 1.546461 2.273924 19 H 4.911276 4.910081 2.668267 2.382868 2.683900 20 H 4.345861 4.785204 2.600837 2.374207 3.305834 11 12 13 14 15 11 H 0.000000 12 H 2.946566 0.000000 13 H 2.157105 3.785506 0.000000 14 H 4.511727 5.515535 2.459729 0.000000 15 H 6.037556 5.856244 4.282730 2.476434 0.000000 16 H 6.049102 4.664857 4.948800 4.286743 2.481464 17 H 2.976810 1.715999 3.282579 5.097050 5.701177 18 B 2.283856 2.771665 3.162461 5.452076 6.693880 19 H 3.307602 3.080101 4.337097 6.564300 7.619966 20 H 2.701660 3.566506 2.755439 4.853929 6.269103 16 17 18 19 20 16 H 0.000000 17 H 4.857396 0.000000 18 B 6.318247 1.729020 0.000000 19 H 6.961156 2.105707 1.192437 0.000000 20 H 6.238419 2.179042 1.191857 2.064315 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0707731 1.0409451 0.8943302 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6522125226 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000033 -0.000072 -0.000026 Rot= 1.000000 0.000058 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393329923 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17042827D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.76D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-12 2.07D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.47D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001322676 -0.000577480 0.000900151 2 6 -0.000606039 -0.000215288 0.000917111 3 6 -0.000115927 -0.000241902 -0.000071818 4 6 -0.000558910 -0.000055197 -0.000968486 5 6 -0.001001802 0.000073120 -0.000972345 6 6 -0.001726928 -0.000615480 0.000078701 7 1 -0.000224755 -0.000086424 0.000006955 8 6 -0.001009414 -0.000036114 -0.001832855 9 6 -0.000261357 0.001907901 0.000584599 10 1 -0.000037134 0.000019827 0.000156177 11 1 -0.000167140 0.000169833 0.000043945 12 1 -0.000035344 -0.000532650 0.000074317 13 1 -0.000030757 0.000007406 -0.000110146 14 1 0.000065676 -0.000022008 -0.000007118 15 1 -0.000020490 -0.000006940 0.000127837 16 1 -0.000136391 -0.000071855 0.000119032 17 1 -0.000189421 -0.000199849 -0.000563365 18 5 0.006298078 0.000364524 0.001458059 19 1 0.000662919 -0.000088299 0.000116494 20 1 0.000417812 0.000206874 -0.000057247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006298078 RMS 0.001022540 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001492( 1) 3 C 2 0.002398( 2) 1 0.012239( 20) 4 C 3 0.001967( 3) 2 0.012590( 21) 1 0.020528( 38) 0 5 C 4 -0.001537( 4) 3 0.008162( 22) 2 0.010351( 39) 0 6 C 1 0.000763( 5) 2 0.006833( 23) 3 0.008603( 40) 0 7 H 6 -0.000007( 6) 1 -0.000460( 24) 2 -0.000154( 41) 0 8 C 5 0.004734( 7) 6 0.008042( 25) 1 0.001836( 42) 0 9 C 8 0.006400( 8) 5 0.002144( 26) 6 -0.007937( 43) 0 10 H 9 -0.000133( 9) 8 0.000181( 27) 5 -0.000048( 44) 0 11 H 9 -0.000026( 10) 8 -0.000404( 28) 5 -0.000246( 45) 0 12 H 8 -0.000063( 11) 5 -0.000067( 29) 6 -0.000997( 46) 0 13 H 4 -0.000082( 12) 5 -0.000162( 30) 6 0.000014( 47) 0 14 H 3 -0.000007( 13) 4 -0.000135( 31) 5 -0.000039( 48) 0 15 H 2 0.000082( 14) 1 0.000205( 32) 6 0.000012( 49) 0 16 H 1 0.000058( 15) 2 -0.000351( 33) 3 -0.000127( 50) 0 17 H 8 -0.000203( 16) 2 0.000524( 34) 3 -0.001884( 51) 0 18 B 9 0.000653( 17) 2 0.021083( 35) 3 0.012768( 52) 0 19 H 18 0.000346( 18) 1 0.000266( 36) 2 -0.000565( 53) 0 20 H 18 0.000028( 19) 19 -0.001052( 37) 1 -0.000098( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021083125 RMS 0.005858119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.06379 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393404 -0.097605 -0.260427 2 6 0 -2.374343 -0.090255 1.130369 3 6 0 -1.156402 -0.096064 1.801171 4 6 0 0.039845 -0.104792 1.089483 5 6 0 0.027962 -0.110865 -0.304756 6 6 0 -1.200020 -0.108186 -0.967219 7 1 0 -1.218240 -0.106452 -2.052035 8 6 0 1.269276 -0.019270 -1.153494 9 6 0 2.637087 -0.464782 -0.563407 10 1 0 3.179812 -1.102219 -1.255222 11 1 0 2.530486 -0.948128 0.402277 12 1 0 1.116644 -0.465064 -2.135548 13 1 0 0.978986 -0.090625 1.627860 14 1 0 -1.135171 -0.088811 2.884616 15 1 0 -3.303257 -0.080559 1.687761 16 1 0 -3.336794 -0.094230 -0.793522 17 1 0 1.334650 1.079922 -1.421007 18 5 0 2.878426 1.061189 -0.625258 19 1 0 3.386472 1.552856 -1.585498 20 1 0 2.529475 1.751162 0.281785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390945 0.000000 3 C 2.404238 1.390464 0.000000 4 C 2.782626 2.414578 1.391971 0.000000 5 C 2.421807 2.798406 2.416167 1.394303 0.000000 6 C 1.387023 2.404002 2.768759 2.401520 1.395278 7 H 2.142650 3.385931 3.853716 3.384068 2.146164 8 C 3.770799 4.300817 3.823592 2.559250 1.506521 9 C 5.052964 5.303166 4.485280 3.099565 2.645693 10 H 5.749748 6.128927 5.399689 4.043748 3.438071 11 H 5.040561 5.032237 4.034360 2.717860 2.731947 12 H 3.996441 4.795173 4.560773 3.419081 2.159278 13 H 3.865059 3.390031 2.142416 1.082606 2.154034 14 H 3.387406 2.147774 1.083677 2.145558 3.394917 15 H 2.150246 1.083357 2.149904 3.396300 3.881760 16 H 1.083600 2.151205 3.389180 3.866201 3.400110 17 H 4.078223 4.651393 4.239187 3.063107 2.090795 18 B 5.410000 5.656822 4.848363 3.515308 3.098642 19 H 6.155225 6.577441 5.901370 4.593825 3.960790 20 H 5.286460 5.306443 4.393912 3.208612 3.173128 6 7 8 9 10 6 C 0.000000 7 H 1.084971 0.000000 8 C 2.477908 2.646264 0.000000 9 C 3.874740 4.148248 1.554860 0.000000 10 H 4.500442 4.579228 2.198472 1.086041 0.000000 11 H 4.061736 4.559059 2.207680 1.085141 1.786804 12 H 2.619024 2.363739 1.089247 2.187093 2.331868 13 H 3.388629 4.285986 2.797372 2.773255 3.765517 14 H 3.852429 4.937381 4.700269 5.124465 6.065009 15 H 3.387224 4.281827 5.383730 6.364202 7.192713 16 H 2.143868 2.464199 4.620723 5.989784 6.610248 17 H 2.835856 2.884949 1.133164 2.194979 2.862490 18 B 4.256536 4.492411 2.008928 1.546176 2.273329 19 H 4.917035 4.916740 2.672214 2.382669 2.683508 20 H 4.350438 4.789866 2.604334 2.374097 3.305618 11 12 13 14 15 11 H 0.000000 12 H 2.944971 0.000000 13 H 2.155114 3.784494 0.000000 14 H 4.509709 5.514914 2.459491 0.000000 15 H 6.036365 5.856710 4.282673 2.476515 0.000000 16 H 6.048476 4.666012 4.948642 4.286709 2.481547 17 H 2.977813 1.716123 3.285158 5.099445 5.702748 18 B 2.283472 2.777464 3.164031 5.454418 6.698272 19 H 3.307398 3.086531 4.338512 6.566753 7.624614 20 H 2.701978 3.570889 2.758281 4.856939 6.273175 16 17 18 19 20 16 H 0.000000 17 H 4.857444 0.000000 18 B 6.323945 1.736897 0.000000 19 H 6.967240 2.112036 1.192438 0.000000 20 H 6.242985 2.185787 1.191871 2.064102 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0703447 1.0401169 0.8936206 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5692858392 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000032 -0.000072 -0.000025 Rot= 1.000000 0.000057 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393433841 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16993646D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.78D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-12 2.09D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.49D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001288817 -0.000574920 0.000877801 2 6 -0.000579616 -0.000228231 0.000894214 3 6 -0.000100503 -0.000229367 -0.000073390 4 6 -0.000540333 -0.000035015 -0.000954322 5 6 -0.000985751 0.000080183 -0.000955739 6 6 -0.001689367 -0.000588926 0.000067940 7 1 -0.000219791 -0.000083042 0.000006113 8 6 -0.000991332 -0.000053554 -0.001778034 9 6 -0.000285193 0.001863072 0.000571124 10 1 -0.000038052 0.000019280 0.000153572 11 1 -0.000163723 0.000167949 0.000044058 12 1 -0.000035171 -0.000516486 0.000073976 13 1 -0.000029174 0.000009585 -0.000109098 14 1 0.000065471 -0.000020676 -0.000007285 15 1 -0.000018804 -0.000010139 0.000124993 16 1 -0.000133319 -0.000072265 0.000116841 17 1 -0.000185129 -0.000194958 -0.000546233 18 5 0.006149124 0.000354272 0.001430129 19 1 0.000651778 -0.000088727 0.000115577 20 1 0.000417702 0.000201963 -0.000052240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149124 RMS 0.000998690 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001493( 1) 3 C 2 0.002336( 2) 1 0.011986( 20) 4 C 3 0.001864( 3) 2 0.012201( 21) 1 0.020060( 38) 0 5 C 4 -0.001552( 4) 3 0.007842( 22) 2 0.010091( 39) 0 6 C 1 0.000773( 5) 2 0.006741( 23) 3 0.008422( 40) 0 7 H 6 -0.000006( 6) 1 -0.000450( 24) 2 -0.000148( 41) 0 8 C 5 0.004586( 7) 6 0.007933( 25) 1 0.001735( 42) 0 9 C 8 0.006238( 8) 5 0.002039( 26) 6 -0.007749( 43) 0 10 H 9 -0.000131( 9) 8 0.000176( 27) 5 -0.000048( 44) 0 11 H 9 -0.000025( 10) 8 -0.000396( 28) 5 -0.000244( 45) 0 12 H 8 -0.000063( 11) 5 -0.000068( 29) 6 -0.000966( 46) 0 13 H 4 -0.000080( 12) 5 -0.000162( 30) 6 0.000017( 47) 0 14 H 3 -0.000007( 13) 4 -0.000134( 31) 5 -0.000036( 48) 0 15 H 2 0.000079( 14) 1 0.000202( 32) 6 0.000018( 49) 0 16 H 1 0.000056( 15) 2 -0.000344( 33) 3 -0.000128( 50) 0 17 H 8 -0.000198( 16) 2 0.000505( 34) 3 -0.001829( 51) 0 18 B 9 0.000632( 17) 2 0.020619( 35) 3 0.012515( 52) 0 19 H 18 0.000339( 18) 1 0.000251( 36) 2 -0.000548( 53) 0 20 H 18 0.000031( 19) 19 -0.001043( 37) 1 -0.000108( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020618766 RMS 0.005721841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.10358 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394278 -0.097999 -0.259831 2 6 0 -2.374732 -0.090416 1.130976 3 6 0 -1.156466 -0.096217 1.801120 4 6 0 0.039480 -0.104809 1.088832 5 6 0 0.027289 -0.110808 -0.305408 6 6 0 -1.201169 -0.108582 -0.967175 7 1 0 -1.220020 -0.107119 -2.051989 8 6 0 1.268601 -0.019311 -1.154696 9 6 0 2.636883 -0.463517 -0.563018 10 1 0 3.179499 -1.102066 -1.253977 11 1 0 2.529159 -0.946763 0.402639 12 1 0 1.116352 -0.469244 -2.134975 13 1 0 0.978753 -0.090538 1.626971 14 1 0 -1.134636 -0.088975 2.884556 15 1 0 -3.303404 -0.080654 1.688773 16 1 0 -3.337874 -0.094823 -0.792574 17 1 0 1.333154 1.078346 -1.425410 18 5 0 2.882981 1.061450 -0.624196 19 1 0 3.391759 1.552129 -1.584557 20 1 0 2.532886 1.752797 0.281379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390964 0.000000 3 C 2.404101 1.390432 0.000000 4 C 2.782466 2.414623 1.392018 0.000000 5 C 2.422030 2.798807 2.416391 1.394305 0.000000 6 C 1.387069 2.404126 2.768684 2.401330 1.395368 7 H 2.142615 3.385987 3.853649 3.383948 2.146239 8 C 3.771427 4.301538 3.824096 2.559583 1.506823 9 C 5.053525 5.303311 4.484814 3.098997 2.645893 10 H 5.750084 6.128697 5.398698 4.042647 3.437849 11 H 5.039792 5.031099 4.032742 2.716293 2.731209 12 H 3.997313 4.795583 4.560449 3.418391 2.159132 13 H 3.864896 3.389967 2.142317 1.082605 2.154016 14 H 3.387322 2.147763 1.083681 2.145560 3.395058 15 H 2.150318 1.083358 2.149932 3.396379 3.882163 16 H 1.083604 2.151210 3.389069 3.866045 3.400281 17 H 4.078739 4.652906 4.241262 3.065103 2.091357 18 B 5.415399 5.661358 4.851750 3.518540 3.103351 19 H 6.160848 6.582135 5.904761 4.596763 3.965002 20 H 5.291059 5.310741 4.397702 3.212438 3.177319 6 7 8 9 10 6 C 0.000000 7 H 1.084979 0.000000 8 C 2.478486 2.646899 0.000000 9 C 3.875560 4.149669 1.555506 0.000000 10 H 4.501057 4.580667 2.198579 1.086095 0.000000 11 H 4.061315 4.559226 2.207820 1.085185 1.786460 12 H 2.620064 2.365725 1.089296 2.187029 2.330922 13 H 3.388507 4.285981 2.797634 2.772104 3.763819 14 H 3.852356 4.937317 4.700634 5.123515 6.063462 15 H 3.387364 4.281880 5.384451 6.364288 7.192433 16 H 2.143871 2.464058 4.621303 5.990522 6.610868 17 H 2.835765 2.883855 1.132388 2.195626 2.862268 18 B 4.262263 4.498751 2.013876 1.545908 2.272741 19 H 4.922815 4.923424 2.676192 2.382479 2.683112 20 H 4.355087 4.794601 2.607891 2.373998 3.305400 11 12 13 14 15 11 H 0.000000 12 H 2.943388 0.000000 13 H 2.153107 3.783463 0.000000 14 H 4.507672 5.514277 2.459255 0.000000 15 H 6.035154 5.857158 4.282615 2.476595 0.000000 16 H 6.047843 4.667157 4.948484 4.286675 2.481627 17 H 2.978802 1.716251 3.287692 5.101807 5.704305 18 B 2.283091 2.783245 3.165583 5.456745 6.702656 19 H 3.307188 3.092957 4.339915 6.569205 7.629278 20 H 2.702285 3.575304 2.761129 4.859977 6.277308 16 17 18 19 20 16 H 0.000000 17 H 4.857500 0.000000 18 B 6.329641 1.744762 0.000000 19 H 6.973353 2.118409 1.192440 0.000000 20 H 6.247631 2.192572 1.191886 2.063891 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0699153 1.0392949 0.8929149 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4870576506 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000030 -0.000071 -0.000024 Rot= 1.000000 0.000057 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393535394 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16946647D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.79D-09 4.72D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-12 2.11D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.51D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001255701 -0.000572057 0.000855676 2 6 -0.000554154 -0.000240855 0.000871540 3 6 -0.000086064 -0.000217004 -0.000074621 4 6 -0.000522217 -0.000015336 -0.000939478 5 6 -0.000969653 0.000086929 -0.000938690 6 6 -0.001652223 -0.000563383 0.000058018 7 1 -0.000214854 -0.000079747 0.000005338 8 6 -0.000974023 -0.000070087 -0.001725434 9 6 -0.000307378 0.001819611 0.000557021 10 1 -0.000038893 0.000018816 0.000150871 11 1 -0.000160390 0.000165957 0.000044000 12 1 -0.000035105 -0.000500989 0.000073602 13 1 -0.000027655 0.000011759 -0.000107947 14 1 0.000065154 -0.000019324 -0.000007419 15 1 -0.000017202 -0.000013234 0.000122164 16 1 -0.000130292 -0.000072563 0.000114636 17 1 -0.000180870 -0.000190297 -0.000529836 18 5 0.006003518 0.000343742 0.001403143 19 1 0.000640861 -0.000089007 0.000114807 20 1 0.000417140 0.000197068 -0.000047393 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003518 RMS 0.000975417 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001491( 1) 3 C 2 0.002276( 2) 1 0.011733( 20) 4 C 3 0.001767( 3) 2 0.011823( 21) 1 0.019604( 38) 0 5 C 4 -0.001562( 4) 3 0.007534( 22) 2 0.009836( 39) 0 6 C 1 0.000781( 5) 2 0.006645( 23) 3 0.008245( 40) 0 7 H 6 -0.000005( 6) 1 -0.000440( 24) 2 -0.000142( 41) 0 8 C 5 0.004442( 7) 6 0.007818( 25) 1 0.001638( 42) 0 9 C 8 0.006080( 8) 5 0.001940( 26) 6 -0.007565( 43) 0 10 H 9 -0.000130( 9) 8 0.000171( 27) 5 -0.000049( 44) 0 11 H 9 -0.000024( 10) 8 -0.000389( 28) 5 -0.000242( 45) 0 12 H 8 -0.000063( 11) 5 -0.000068( 29) 6 -0.000938( 46) 0 13 H 4 -0.000079( 12) 5 -0.000162( 30) 6 0.000021( 47) 0 14 H 3 -0.000007( 13) 4 -0.000134( 31) 5 -0.000034( 48) 0 15 H 2 0.000076( 14) 1 0.000199( 32) 6 0.000023( 49) 0 16 H 1 0.000055( 15) 2 -0.000337( 33) 3 -0.000129( 50) 0 17 H 8 -0.000193( 16) 2 0.000486( 34) 3 -0.001776( 51) 0 18 B 9 0.000611( 17) 2 0.020163( 35) 3 0.012269( 52) 0 19 H 18 0.000332( 18) 1 0.000237( 36) 2 -0.000532( 53) 0 20 H 18 0.000034( 19) 19 -0.001034( 37) 1 -0.000117( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020162870 RMS 0.005588471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.14337 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395150 -0.098401 -0.259236 2 6 0 -2.375114 -0.090590 1.131581 3 6 0 -1.156522 -0.096366 1.801067 4 6 0 0.039119 -0.104813 1.088176 5 6 0 0.026613 -0.110744 -0.306062 6 6 0 -1.202318 -0.108969 -0.967138 7 1 0 -1.221799 -0.107773 -2.051949 8 6 0 1.267921 -0.019363 -1.155890 9 6 0 2.636660 -0.462252 -0.562631 10 1 0 3.179172 -1.101913 -1.252727 11 1 0 2.527828 -0.945384 0.403008 12 1 0 1.116054 -0.473393 -2.134392 13 1 0 0.978528 -0.090430 1.626072 14 1 0 -1.134092 -0.089131 2.884494 15 1 0 -3.303542 -0.080778 1.689785 16 1 0 -3.338953 -0.095432 -0.791623 17 1 0 1.331657 1.076772 -1.429782 18 5 0 2.887530 1.061710 -0.623131 19 1 0 3.397079 1.551383 -1.583601 20 1 0 2.536371 1.754429 0.281003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390984 0.000000 3 C 2.403966 1.390400 0.000000 4 C 2.782306 2.414664 1.392063 0.000000 5 C 2.422247 2.799199 2.416610 1.394306 0.000000 6 C 1.387114 2.404248 2.768612 2.401145 1.395455 7 H 2.142582 3.386044 3.853585 3.383830 2.146314 8 C 3.772046 4.302244 3.824584 2.559900 1.507118 9 C 5.054063 5.303429 4.484324 3.098410 2.646078 10 H 5.750402 6.128440 5.397686 4.041530 3.437618 11 H 5.039015 5.029943 4.031108 2.714717 2.730473 12 H 3.998172 4.795974 4.560108 3.417687 2.158978 13 H 3.864733 3.389902 2.142218 1.082603 2.153996 14 H 3.387240 2.147753 1.083684 2.145560 3.395195 15 H 2.150388 1.083360 2.149959 3.396453 3.882555 16 H 1.083609 2.151215 3.388960 3.865890 3.400447 17 H 4.079253 4.654403 4.243309 3.067069 2.091909 18 B 5.420792 5.665883 4.855124 3.521760 3.108059 19 H 6.166494 6.586842 5.908158 4.599703 3.969233 20 H 5.295728 5.315097 4.401533 3.216299 3.181572 6 7 8 9 10 6 C 0.000000 7 H 1.084987 0.000000 8 C 2.479060 2.647536 0.000000 9 C 3.876363 4.151076 1.556134 0.000000 10 H 4.501661 4.582097 2.198674 1.086148 0.000000 11 H 4.060897 4.559398 2.207950 1.085228 1.786115 12 H 2.621094 2.367706 1.089346 2.186961 2.329984 13 H 3.388388 4.285975 2.797876 2.770934 3.762102 14 H 3.852287 4.937257 4.700983 5.122544 6.061895 15 H 3.387503 4.281933 5.385157 6.364346 7.192126 16 H 2.143874 2.463922 4.621879 5.991239 6.611473 17 H 2.835675 2.882773 1.131632 2.196264 2.862049 18 B 4.267984 4.505086 2.018832 1.545657 2.272159 19 H 4.928615 4.930130 2.680204 2.382297 2.682711 20 H 4.359806 4.799406 2.611506 2.373910 3.305179 11 12 13 14 15 11 H 0.000000 12 H 2.941816 0.000000 13 H 2.151084 3.782415 0.000000 14 H 4.505619 5.513622 2.459023 0.000000 15 H 6.033923 5.857585 4.282556 2.476675 0.000000 16 H 6.047205 4.668294 4.948325 4.286641 2.481704 17 H 2.979775 1.716383 3.290183 5.104138 5.705847 18 B 2.282712 2.789011 3.167117 5.459058 6.707029 19 H 3.306971 3.099382 4.341306 6.571656 7.633959 20 H 2.702582 3.579752 2.763981 4.863042 6.281500 16 17 18 19 20 16 H 0.000000 17 H 4.857562 0.000000 18 B 6.335334 1.752613 0.000000 19 H 6.979495 2.124825 1.192444 0.000000 20 H 6.252355 2.199395 1.191902 2.063684 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0694849 1.0384791 0.8922130 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4055263316 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000028 -0.000071 -0.000023 Rot= 1.000000 0.000056 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393634641 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16901889D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 4.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.79D-09 4.71D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-12 2.11D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.52D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001223308 -0.000568928 0.000833824 2 6 -0.000529678 -0.000253110 0.000849137 3 6 -0.000072592 -0.000204837 -0.000075548 4 6 -0.000504587 0.000003862 -0.000924050 5 6 -0.000953488 0.000093411 -0.000921278 6 6 -0.001615495 -0.000538819 0.000048907 7 1 -0.000209949 -0.000076547 0.000004626 8 6 -0.000957351 -0.000085788 -0.001674935 9 6 -0.000327963 0.001777407 0.000542319 10 1 -0.000039651 0.000018433 0.000148078 11 1 -0.000157128 0.000163860 0.000043781 12 1 -0.000035128 -0.000486112 0.000073191 13 1 -0.000026202 0.000013921 -0.000106698 14 1 0.000064735 -0.000017965 -0.000007525 15 1 -0.000015685 -0.000016223 0.000119355 16 1 -0.000127306 -0.000072765 0.000112422 17 1 -0.000176644 -0.000185848 -0.000514120 18 5 0.005861110 0.000333004 0.001377043 19 1 0.000630157 -0.000089150 0.000114172 20 1 0.000416155 0.000192193 -0.000042701 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861110 RMS 0.000952694 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001486( 1) 3 C 2 0.002217( 2) 1 0.011482( 20) 4 C 3 0.001676( 3) 2 0.011456( 21) 1 0.019157( 38) 0 5 C 4 -0.001569( 4) 3 0.007240( 22) 2 0.009586( 39) 0 6 C 1 0.000786( 5) 2 0.006545( 23) 3 0.008072( 40) 0 7 H 6 -0.000004( 6) 1 -0.000430( 24) 2 -0.000137( 41) 0 8 C 5 0.004303( 7) 6 0.007699( 25) 1 0.001544( 42) 0 9 C 8 0.005926( 8) 5 0.001846( 26) 6 -0.007384( 43) 0 10 H 9 -0.000129( 9) 8 0.000165( 27) 5 -0.000049( 44) 0 11 H 9 -0.000023( 10) 8 -0.000381( 28) 5 -0.000240( 45) 0 12 H 8 -0.000062( 11) 5 -0.000069( 29) 6 -0.000910( 46) 0 13 H 4 -0.000077( 12) 5 -0.000161( 30) 6 0.000025( 47) 0 14 H 3 -0.000007( 13) 4 -0.000133( 31) 5 -0.000031( 48) 0 15 H 2 0.000074( 14) 1 0.000195( 32) 6 0.000029( 49) 0 16 H 1 0.000053( 15) 2 -0.000330( 33) 3 -0.000129( 50) 0 17 H 8 -0.000189( 16) 2 0.000469( 34) 3 -0.001725( 51) 0 18 B 9 0.000590( 17) 2 0.019715( 35) 3 0.012029( 52) 0 19 H 18 0.000325( 18) 1 0.000225( 36) 2 -0.000515( 53) 0 20 H 18 0.000037( 19) 19 -0.001025( 37) 1 -0.000125( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019715109 RMS 0.005457908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.18317 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396020 -0.098809 -0.258644 2 6 0 -2.375486 -0.090777 1.132184 3 6 0 -1.156569 -0.096509 1.801012 4 6 0 0.038762 -0.104803 1.087516 5 6 0 0.025932 -0.110675 -0.306719 6 6 0 -1.203468 -0.109349 -0.967105 7 1 0 -1.223578 -0.108416 -2.051913 8 6 0 1.267238 -0.019428 -1.157076 9 6 0 2.636417 -0.460988 -0.562245 10 1 0 3.178830 -1.101759 -1.251472 11 1 0 2.526495 -0.943992 0.403384 12 1 0 1.115748 -0.477514 -2.133799 13 1 0 0.978310 -0.090302 1.625163 14 1 0 -1.133539 -0.089279 2.884430 15 1 0 -3.303671 -0.080929 1.690796 16 1 0 -3.340032 -0.096056 -0.790669 17 1 0 1.330162 1.075198 -1.434123 18 5 0 2.892075 1.061967 -0.622060 19 1 0 3.402431 1.550619 -1.582626 20 1 0 2.539927 1.756057 0.280657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391003 0.000000 3 C 2.403836 1.390368 0.000000 4 C 2.782147 2.414702 1.392107 0.000000 5 C 2.422458 2.799580 2.416824 1.394306 0.000000 6 C 1.387158 2.404369 2.768545 2.400964 1.395542 7 H 2.142551 3.386101 3.853526 3.383715 2.146389 8 C 3.772657 4.302934 3.825058 2.560202 1.507406 9 C 5.054579 5.303520 4.483813 3.097805 2.646251 10 H 5.750702 6.128159 5.396654 4.040398 3.437379 11 H 5.038230 5.028772 4.029461 2.713133 2.729739 12 H 3.999017 4.796345 4.559751 3.416970 2.158817 13 H 3.864570 3.389835 2.142118 1.082601 2.153974 14 H 3.387161 2.147743 1.083687 2.145560 3.395329 15 H 2.150457 1.083361 2.149985 3.396524 3.882938 16 H 1.083614 2.151219 3.388853 3.865735 3.400609 17 H 4.079764 4.655885 4.245331 3.069004 2.092451 18 B 5.426179 5.670396 4.858484 3.524968 3.112764 19 H 6.172162 6.591564 5.911559 4.602647 3.973485 20 H 5.300466 5.319509 4.405401 3.220194 3.185885 6 7 8 9 10 6 C 0.000000 7 H 1.084994 0.000000 8 C 2.479630 2.648173 0.000000 9 C 3.877148 4.152467 1.556743 0.000000 10 H 4.502253 4.583518 2.198758 1.086201 0.000000 11 H 4.060479 4.559574 2.208071 1.085272 1.785771 12 H 2.622114 2.369680 1.089394 2.186890 2.329054 13 H 3.388270 4.285969 2.798099 2.769744 3.760368 14 H 3.852223 4.937201 4.701317 5.121553 6.060308 15 H 3.387640 4.281987 5.385849 6.364377 7.191791 16 H 2.143878 2.463791 4.622452 5.991936 6.612061 17 H 2.835585 2.881700 1.130894 2.196893 2.861831 18 B 4.273700 4.511416 2.023796 1.545422 2.271584 19 H 4.934437 4.936861 2.684249 2.382125 2.682307 20 H 4.364591 4.804280 2.615179 2.373833 3.304955 11 12 13 14 15 11 H 0.000000 12 H 2.940255 0.000000 13 H 2.149048 3.781351 0.000000 14 H 4.503551 5.512952 2.458793 0.000000 15 H 6.032673 5.857992 4.282494 2.476753 0.000000 16 H 6.046560 4.669420 4.948167 4.286609 2.481778 17 H 2.980733 1.716518 3.292632 5.106440 5.707378 18 B 2.282335 2.794761 3.168633 5.461356 6.711392 19 H 3.306748 3.105807 4.342684 6.574107 7.638656 20 H 2.702870 3.584232 2.766837 4.866133 6.285749 16 17 18 19 20 16 H 0.000000 17 H 4.857632 0.000000 18 B 6.341026 1.760452 0.000000 19 H 6.985667 2.131285 1.192448 0.000000 20 H 6.257154 2.206257 1.191918 2.063479 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0690536 1.0376695 0.8915148 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3246886188 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000027 -0.000071 -0.000022 Rot= 1.000000 0.000056 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393731637 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16859411D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 4.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.80D-09 4.69D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-12 2.09D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.55D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001191620 -0.000565566 0.000812286 2 6 -0.000506199 -0.000264952 0.000827045 3 6 -0.000060066 -0.000192884 -0.000076203 4 6 -0.000487458 0.000022595 -0.000908125 5 6 -0.000937246 0.000099672 -0.000903576 6 6 -0.001579185 -0.000515204 0.000040576 7 1 -0.000205084 -0.000073448 0.000003977 8 6 -0.000941206 -0.000100716 -0.001626423 9 6 -0.000346992 0.001736363 0.000527048 10 1 -0.000040323 0.000018129 0.000145195 11 1 -0.000153927 0.000161660 0.000043408 12 1 -0.000035228 -0.000471811 0.000072743 13 1 -0.000024816 0.000016061 -0.000105362 14 1 0.000064222 -0.000016609 -0.000007606 15 1 -0.000014255 -0.000019102 0.000116570 16 1 -0.000124361 -0.000072882 0.000110201 17 1 -0.000172449 -0.000181595 -0.000499036 18 5 0.005721761 0.000322114 0.001351778 19 1 0.000619654 -0.000089164 0.000113659 20 1 0.000414777 0.000187339 -0.000038156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721761 RMS 0.000930495 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001479( 1) 3 C 2 0.002159( 2) 1 0.011233( 20) 4 C 3 0.001589( 3) 2 0.011101( 21) 1 0.018720( 38) 0 5 C 4 -0.001572( 4) 3 0.006958( 22) 2 0.009342( 39) 0 6 C 1 0.000789( 5) 2 0.006442( 23) 3 0.007903( 40) 0 7 H 6 -0.000004( 6) 1 -0.000420( 24) 2 -0.000131( 41) 0 8 C 5 0.004169( 7) 6 0.007576( 25) 1 0.001454( 42) 0 9 C 8 0.005775( 8) 5 0.001756( 26) 6 -0.007207( 43) 0 10 H 9 -0.000127( 9) 8 0.000160( 27) 5 -0.000049( 44) 0 11 H 9 -0.000023( 10) 8 -0.000374( 28) 5 -0.000237( 45) 0 12 H 8 -0.000062( 11) 5 -0.000070( 29) 6 -0.000883( 46) 0 13 H 4 -0.000075( 12) 5 -0.000160( 30) 6 0.000029( 47) 0 14 H 3 -0.000007( 13) 4 -0.000132( 31) 5 -0.000029( 48) 0 15 H 2 0.000071( 14) 1 0.000192( 32) 6 0.000034( 49) 0 16 H 1 0.000052( 15) 2 -0.000323( 33) 3 -0.000129( 50) 0 17 H 8 -0.000185( 16) 2 0.000453( 34) 3 -0.001676( 51) 0 18 B 9 0.000569( 17) 2 0.019275( 35) 3 0.011795( 52) 0 19 H 18 0.000318( 18) 1 0.000213( 36) 2 -0.000499( 53) 0 20 H 18 0.000039( 19) 19 -0.001014( 37) 1 -0.000133( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019275169 RMS 0.005330052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.22296 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396886 -0.099224 -0.258053 2 6 0 -2.375851 -0.090976 1.132786 3 6 0 -1.156609 -0.096646 1.800956 4 6 0 0.038409 -0.104780 1.086853 5 6 0 0.025248 -0.110599 -0.307377 6 6 0 -1.204618 -0.109720 -0.967078 7 1 0 -1.225356 -0.109047 -2.051882 8 6 0 1.266551 -0.019505 -1.158254 9 6 0 2.636155 -0.459724 -0.561862 10 1 0 3.178476 -1.101604 -1.250214 11 1 0 2.525158 -0.942586 0.403764 12 1 0 1.115434 -0.481608 -2.133195 13 1 0 0.978099 -0.090152 1.624245 14 1 0 -1.132978 -0.089419 2.884364 15 1 0 -3.303791 -0.081109 1.691807 16 1 0 -3.341110 -0.096696 -0.789713 17 1 0 1.328669 1.073625 -1.438436 18 5 0 2.896615 1.062221 -0.620985 19 1 0 3.407817 1.549838 -1.581634 20 1 0 2.543551 1.757680 0.280343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391022 0.000000 3 C 2.403708 1.390336 0.000000 4 C 2.781989 2.414736 1.392148 0.000000 5 C 2.422663 2.799952 2.417033 1.394305 0.000000 6 C 1.387202 2.404489 2.768482 2.400787 1.395628 7 H 2.142522 3.386159 3.853471 3.383604 2.146464 8 C 3.773259 4.303610 3.825517 2.560490 1.507688 9 C 5.055073 5.303585 4.483280 3.097182 2.646410 10 H 5.750983 6.127854 5.395603 4.039253 3.437132 11 H 5.037437 5.027584 4.027800 2.711541 2.729006 12 H 3.999846 4.796696 4.559377 3.416240 2.158648 13 H 3.864408 3.389766 2.142019 1.082599 2.153952 14 H 3.387085 2.147734 1.083690 2.145560 3.395460 15 H 2.150525 1.083362 2.150010 3.396590 3.883311 16 H 1.083618 2.151223 3.388748 3.865581 3.400766 17 H 4.080274 4.657353 4.247328 3.070911 2.092985 18 B 5.431558 5.674898 4.861830 3.528164 3.117467 19 H 6.177851 6.596299 5.914965 4.605594 3.977757 20 H 5.305269 5.323974 4.409305 3.224121 3.190256 6 7 8 9 10 6 C 0.000000 7 H 1.085002 0.000000 8 C 2.480194 2.648809 0.000000 9 C 3.877917 4.153841 1.557335 0.000000 10 H 4.502834 4.584929 2.198829 1.086255 0.000000 11 H 4.060062 4.559752 2.208182 1.085316 1.785428 12 H 2.623122 2.371647 1.089443 2.186815 2.328131 13 H 3.388155 4.285963 2.798303 2.768538 3.758618 14 H 3.852162 4.937149 4.701637 5.120544 6.058703 15 H 3.387774 4.282041 5.386526 6.364380 7.191430 16 H 2.143881 2.463664 4.623021 5.992613 6.612632 17 H 2.835494 2.880637 1.130175 2.197512 2.861614 18 B 4.279408 4.517740 2.028767 1.545202 2.271015 19 H 4.940280 4.943614 2.688328 2.381960 2.681899 20 H 4.369441 4.809220 2.618908 2.373767 3.304730 11 12 13 14 15 11 H 0.000000 12 H 2.938704 0.000000 13 H 2.147001 3.780272 0.000000 14 H 4.501470 5.512265 2.458566 0.000000 15 H 6.031404 5.858377 4.282432 2.476830 0.000000 16 H 6.045909 4.670534 4.948010 4.286577 2.481849 17 H 2.981676 1.716656 3.295040 5.108715 5.708897 18 B 2.281960 2.800498 3.170130 5.463640 6.715745 19 H 3.306519 3.112236 4.344049 6.576558 7.643368 20 H 2.703149 3.588746 2.769693 4.869247 6.290054 16 17 18 19 20 16 H 0.000000 17 H 4.857708 0.000000 18 B 6.346713 1.768278 0.000000 19 H 6.991869 2.137789 1.192453 0.000000 20 H 6.262026 2.213158 1.191936 2.063277 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0686215 1.0368662 0.8908203 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2445397848 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000025 -0.000070 -0.000021 Rot= 1.000000 0.000056 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393826435 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16819249D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 4.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.10D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.81D-09 4.67D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-12 2.08D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.57D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001160620 -0.000562001 0.000791095 2 6 -0.000483719 -0.000276344 0.000805297 3 6 -0.000048462 -0.000181159 -0.000076614 4 6 -0.000470842 0.000040877 -0.000891779 5 6 -0.000920922 0.000105743 -0.000885647 6 6 -0.001543295 -0.000492509 0.000032989 7 1 -0.000200265 -0.000070454 0.000003386 8 6 -0.000925492 -0.000114913 -0.001579788 9 6 -0.000364501 0.001696391 0.000511244 10 1 -0.000040904 0.000017901 0.000142228 11 1 -0.000150778 0.000159361 0.000042891 12 1 -0.000035391 -0.000458048 0.000072256 13 1 -0.000023496 0.000018174 -0.000103944 14 1 0.000063624 -0.000015264 -0.000007663 15 1 -0.000012909 -0.000021870 0.000113813 16 1 -0.000121455 -0.000072927 0.000107976 17 1 -0.000168285 -0.000177523 -0.000484541 18 5 0.005585344 0.000311115 0.001327299 19 1 0.000609338 -0.000089058 0.000113256 20 1 0.000413030 0.000182509 -0.000033754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585344 RMS 0.000908799 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001470( 1) 3 C 2 0.002102( 2) 1 0.010985( 20) 4 C 3 0.001508( 3) 2 0.010755( 21) 1 0.018292( 38) 0 5 C 4 -0.001571( 4) 3 0.006688( 22) 2 0.009103( 39) 0 6 C 1 0.000790( 5) 2 0.006336( 23) 3 0.007736( 40) 0 7 H 6 -0.000003( 6) 1 -0.000410( 24) 2 -0.000126( 41) 0 8 C 5 0.004039( 7) 6 0.007449( 25) 1 0.001367( 42) 0 9 C 8 0.005629( 8) 5 0.001672( 26) 6 -0.007034( 43) 0 10 H 9 -0.000125( 9) 8 0.000155( 27) 5 -0.000049( 44) 0 11 H 9 -0.000022( 10) 8 -0.000367( 28) 5 -0.000234( 45) 0 12 H 8 -0.000062( 11) 5 -0.000070( 29) 6 -0.000857( 46) 0 13 H 4 -0.000073( 12) 5 -0.000159( 30) 6 0.000032( 47) 0 14 H 3 -0.000007( 13) 4 -0.000130( 31) 5 -0.000027( 48) 0 15 H 2 0.000068( 14) 1 0.000188( 32) 6 0.000039( 49) 0 16 H 1 0.000051( 15) 2 -0.000316( 33) 3 -0.000129( 50) 0 17 H 8 -0.000181( 16) 2 0.000439( 34) 3 -0.001629( 51) 0 18 B 9 0.000549( 17) 2 0.018843( 35) 3 0.011566( 52) 0 19 H 18 0.000312( 18) 1 0.000203( 36) 2 -0.000483( 53) 0 20 H 18 0.000042( 19) 19 -0.001003( 37) 1 -0.000141( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018842754 RMS 0.005204809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.26275 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397749 -0.099647 -0.257465 2 6 0 -2.376207 -0.091189 1.133384 3 6 0 -1.156642 -0.096778 1.800898 4 6 0 0.038060 -0.104742 1.086187 5 6 0 0.024560 -0.110518 -0.308038 6 6 0 -1.205768 -0.110083 -0.967056 7 1 0 -1.227132 -0.109666 -2.051855 8 6 0 1.265859 -0.019595 -1.159425 9 6 0 2.635875 -0.458461 -0.561483 10 1 0 3.178108 -1.101447 -1.248953 11 1 0 2.523818 -0.941170 0.404147 12 1 0 1.115111 -0.485675 -2.132582 13 1 0 0.977894 -0.089980 1.623319 14 1 0 -1.132410 -0.089550 2.884296 15 1 0 -3.303901 -0.081317 1.692816 16 1 0 -3.342188 -0.097350 -0.788754 17 1 0 1.327178 1.072052 -1.442720 18 5 0 2.901148 1.062471 -0.619905 19 1 0 3.413235 1.549041 -1.580622 20 1 0 2.547242 1.759298 0.280060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391042 0.000000 3 C 2.403584 1.390304 0.000000 4 C 2.781833 2.414767 1.392188 0.000000 5 C 2.422862 2.800314 2.417238 1.394303 0.000000 6 C 1.387245 2.404607 2.768422 2.400614 1.395712 7 H 2.142494 3.386217 3.853419 3.383496 2.146539 8 C 3.773853 4.304271 3.825961 2.560765 1.507962 9 C 5.055546 5.303624 4.482726 3.096542 2.646557 10 H 5.751247 6.127526 5.394535 4.038094 3.436878 11 H 5.036637 5.026381 4.026126 2.709942 2.728274 12 H 4.000658 4.797026 4.558987 3.415498 2.158473 13 H 3.864247 3.389695 2.141920 1.082597 2.153928 14 H 3.387011 2.147725 1.083693 2.145559 3.395588 15 H 2.150591 1.083364 2.150034 3.396653 3.883674 16 H 1.083623 2.151226 3.388644 3.865428 3.400920 17 H 4.080783 4.658810 4.249304 3.072791 2.093511 18 B 5.436929 5.679387 4.865163 3.531347 3.122167 19 H 6.183563 6.601047 5.918376 4.608544 3.982050 20 H 5.310136 5.328491 4.413244 3.228077 3.194682 6 7 8 9 10 6 C 0.000000 7 H 1.085009 0.000000 8 C 2.480753 2.649443 0.000000 9 C 3.878669 4.155200 1.557909 0.000000 10 H 4.503403 4.586329 2.198889 1.086308 0.000000 11 H 4.059645 4.559931 2.208284 1.085360 1.785084 12 H 2.624118 2.373605 1.089491 2.186736 2.327216 13 H 3.388042 4.285957 2.798490 2.767316 3.756855 14 H 3.852105 4.937100 4.701943 5.119517 6.057083 15 H 3.387907 4.282095 5.387189 6.364357 7.191044 16 H 2.143885 2.463542 4.623586 5.993270 6.613188 17 H 2.835403 2.879583 1.129473 2.198121 2.861396 18 B 4.285109 4.524056 2.033745 1.544998 2.270452 19 H 4.946144 4.950391 2.692442 2.381805 2.681487 20 H 4.374353 4.814224 2.622693 2.373711 3.304502 11 12 13 14 15 11 H 0.000000 12 H 2.937163 0.000000 13 H 2.144945 3.779179 0.000000 14 H 4.499378 5.511563 2.458342 0.000000 15 H 6.030118 5.858741 4.282368 2.476906 0.000000 16 H 6.045252 4.671636 4.947854 4.286546 2.481917 17 H 2.982604 1.716797 3.297411 5.110965 5.710406 18 B 2.281587 2.806221 3.171610 5.465910 6.720087 19 H 3.306285 3.118670 4.345401 6.579009 7.648096 20 H 2.703419 3.593292 2.772549 4.872383 6.294412 16 17 18 19 20 16 H 0.000000 17 H 4.857793 0.000000 18 B 6.352397 1.776091 0.000000 19 H 6.998099 2.144334 1.192459 0.000000 20 H 6.266968 2.220098 1.191954 2.063078 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0681888 1.0360689 0.8901295 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.1650737982 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000023 -0.000070 -0.000019 Rot= 1.000000 0.000055 -0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.393919085 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16781391D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 4.28D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.81D-09 4.66D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-12 2.09D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.59D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001130290 -0.000558259 0.000770274 2 6 -0.000462231 -0.000287252 0.000783918 3 6 -0.000037751 -0.000169673 -0.000076807 4 6 -0.000454747 0.000058718 -0.000875084 5 6 -0.000904519 0.000111647 -0.000867548 6 6 -0.001507829 -0.000470708 0.000026111 7 1 -0.000195496 -0.000067568 0.000002851 8 6 -0.000910132 -0.000128413 -0.001534924 9 6 -0.000380526 0.001657412 0.000494942 10 1 -0.000041393 0.000017746 0.000139179 11 1 -0.000147672 0.000156966 0.000042238 12 1 -0.000035606 -0.000444787 0.000071731 13 1 -0.000022244 0.000020252 -0.000102453 14 1 0.000062950 -0.000013936 -0.000007699 15 1 -0.000011648 -0.000024525 0.000111086 16 1 -0.000118589 -0.000072910 0.000105751 17 1 -0.000164155 -0.000173617 -0.000470593 18 5 0.005451743 0.000300042 0.001303565 19 1 0.000599196 -0.000088841 0.000112951 20 1 0.000410939 0.000177704 -0.000029488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451743 RMS 0.000887584 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001459( 1) 3 C 2 0.002046( 2) 1 0.010738( 20) 4 C 3 0.001431( 3) 2 0.010421( 21) 1 0.017872( 38) 0 5 C 4 -0.001567( 4) 3 0.006430( 22) 2 0.008869( 39) 0 6 C 1 0.000789( 5) 2 0.006227( 23) 3 0.007573( 40) 0 7 H 6 -0.000003( 6) 1 -0.000401( 24) 2 -0.000121( 41) 0 8 C 5 0.003914( 7) 6 0.007319( 25) 1 0.001283( 42) 0 9 C 8 0.005485( 8) 5 0.001593( 26) 6 -0.006863( 43) 0 10 H 9 -0.000124( 9) 8 0.000150( 27) 5 -0.000048( 44) 0 11 H 9 -0.000022( 10) 8 -0.000360( 28) 5 -0.000231( 45) 0 12 H 8 -0.000061( 11) 5 -0.000071( 29) 6 -0.000833( 46) 0 13 H 4 -0.000071( 12) 5 -0.000158( 30) 6 0.000036( 47) 0 14 H 3 -0.000007( 13) 4 -0.000129( 31) 5 -0.000024( 48) 0 15 H 2 0.000066( 14) 1 0.000185( 32) 6 0.000043( 49) 0 16 H 1 0.000049( 15) 2 -0.000309( 33) 3 -0.000129( 50) 0 17 H 8 -0.000177( 16) 2 0.000424( 34) 3 -0.001583( 51) 0 18 B 9 0.000528( 17) 2 0.018418( 35) 3 0.011344( 52) 0 19 H 18 0.000305( 18) 1 0.000195( 36) 2 -0.000468( 53) 0 20 H 18 0.000044( 19) 19 -0.000992( 37) 1 -0.000148( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018417590 RMS 0.005082088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.30254 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398609 -0.100076 -0.256879 2 6 0 -2.376556 -0.091414 1.133981 3 6 0 -1.156667 -0.096905 1.800839 4 6 0 0.037715 -0.104690 1.085519 5 6 0 0.023869 -0.110429 -0.308700 6 6 0 -1.206917 -0.110438 -0.967038 7 1 0 -1.228905 -0.110274 -2.051832 8 6 0 1.265164 -0.019697 -1.160589 9 6 0 2.635576 -0.457198 -0.561107 10 1 0 3.177728 -1.101287 -1.247692 11 1 0 2.522476 -0.939742 0.404533 12 1 0 1.114778 -0.489717 -2.131959 13 1 0 0.977696 -0.089784 1.622386 14 1 0 -1.131836 -0.089671 2.884226 15 1 0 -3.304003 -0.081554 1.693824 16 1 0 -3.343264 -0.098019 -0.787793 17 1 0 1.325690 1.070477 -1.446979 18 5 0 2.905676 1.062719 -0.618819 19 1 0 3.418687 1.548227 -1.579588 20 1 0 2.550998 1.760909 0.279809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391061 0.000000 3 C 2.403463 1.390273 0.000000 4 C 2.781678 2.414794 1.392225 0.000000 5 C 2.423055 2.800666 2.417437 1.394299 0.000000 6 C 1.387287 2.404724 2.768366 2.400445 1.395795 7 H 2.142468 3.386275 3.853371 3.383390 2.146614 8 C 3.774439 4.304918 3.826393 2.561026 1.508231 9 C 5.055997 5.303639 4.482154 3.095887 2.646690 10 H 5.751493 6.127175 5.393450 4.036924 3.436616 11 H 5.035830 5.025163 4.024442 2.708337 2.727544 12 H 4.001455 4.797335 4.558581 3.414744 2.158290 13 H 3.864088 3.389623 2.141821 1.082595 2.153904 14 H 3.386940 2.147717 1.083696 2.145558 3.395712 15 H 2.150656 1.083365 2.150056 3.396712 3.884027 16 H 1.083627 2.151229 3.388543 3.865277 3.401069 17 H 4.081291 4.660254 4.251258 3.074645 2.094029 18 B 5.442292 5.683864 4.868481 3.534517 3.126862 19 H 6.189297 6.605809 5.921791 4.611497 3.986363 20 H 5.315064 5.333057 4.417214 3.232061 3.199161 6 7 8 9 10 6 C 0.000000 7 H 1.085016 0.000000 8 C 2.481306 2.650075 0.000000 9 C 3.879404 4.156540 1.558466 0.000000 10 H 4.503961 4.587719 2.198938 1.086361 0.000000 11 H 4.059227 4.560110 2.208376 1.085404 1.784741 12 H 2.625102 2.375552 1.089538 2.186655 2.326308 13 H 3.387931 4.285952 2.798661 2.766080 3.755080 14 H 3.852052 4.937055 4.702237 5.118474 6.055448 15 H 3.388037 4.282148 5.387837 6.364308 7.190633 16 H 2.143890 2.463424 4.624145 5.993907 6.613728 17 H 2.835313 2.878537 1.128788 2.198718 2.861175 18 B 4.290801 4.530364 2.038730 1.544808 2.269893 19 H 4.952030 4.957192 2.696592 2.381659 2.681071 20 H 4.379326 4.819289 2.626533 2.373666 3.304273 11 12 13 14 15 11 H 0.000000 12 H 2.935631 0.000000 13 H 2.142881 3.778074 0.000000 14 H 4.497276 5.510846 2.458122 0.000000 15 H 6.028815 5.859082 4.282302 2.476981 0.000000 16 H 6.044588 4.672724 4.947699 4.286515 2.481983 17 H 2.983518 1.716941 3.299744 5.113190 5.711907 18 B 2.281215 2.811932 3.173070 5.468165 6.724418 19 H 3.306044 3.125112 4.346741 6.581459 7.652841 20 H 2.703681 3.597870 2.775402 4.875541 6.298821 16 17 18 19 20 16 H 0.000000 17 H 4.857885 0.000000 18 B 6.358075 1.783891 0.000000 19 H 7.004359 2.150922 1.192466 0.000000 20 H 6.271979 2.227078 1.191973 2.062881 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0677556 1.0352778 0.8894423 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.0862834705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000022 -0.000070 -0.000018 Rot= 1.000000 0.000055 -0.000006 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394009633 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16927504D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 4.29D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.05D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.82D-09 4.64D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-12 2.10D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.61D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001100615 -0.000554363 0.000749842 2 6 -0.000441722 -0.000297650 0.000762927 3 6 -0.000027901 -0.000158431 -0.000076803 4 6 -0.000439176 0.000076124 -0.000858103 5 6 -0.000888042 0.000117402 -0.000849329 6 6 -0.001472793 -0.000449773 0.000019905 7 1 -0.000190781 -0.000064791 0.000002368 8 6 -0.000895061 -0.000141237 -0.001491734 9 6 -0.000395100 0.001619355 0.000478179 10 1 -0.000041790 0.000017660 0.000136052 11 1 -0.000144601 0.000154479 0.000041457 12 1 -0.000035863 -0.000431996 0.000071169 13 1 -0.000021057 0.000022293 -0.000100897 14 1 0.000062206 -0.000012630 -0.000007716 15 1 -0.000010470 -0.000027066 0.000108393 16 1 -0.000115761 -0.000072839 0.000103529 17 1 -0.000160060 -0.000169863 -0.000457158 18 5 0.005320850 0.000288926 0.001280538 19 1 0.000589212 -0.000088520 0.000112733 20 1 0.000408526 0.000172922 -0.000025354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005320850 RMS 0.000866830 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001445( 1) 3 C 2 0.001992( 2) 1 0.010493( 20) 4 C 3 0.001358( 3) 2 0.010096( 21) 1 0.017462( 38) 0 5 C 4 -0.001560( 4) 3 0.006183( 22) 2 0.008640( 39) 0 6 C 1 0.000787( 5) 2 0.006115( 23) 3 0.007413( 40) 0 7 H 6 -0.000002( 6) 1 -0.000391( 24) 2 -0.000116( 41) 0 8 C 5 0.003792( 7) 6 0.007185( 25) 1 0.001203( 42) 0 9 C 8 0.005345( 8) 5 0.001518( 26) 6 -0.006696( 43) 0 10 H 9 -0.000122( 9) 8 0.000145( 27) 5 -0.000048( 44) 0 11 H 9 -0.000022( 10) 8 -0.000353( 28) 5 -0.000227( 45) 0 12 H 8 -0.000061( 11) 5 -0.000072( 29) 6 -0.000809( 46) 0 13 H 4 -0.000069( 12) 5 -0.000156( 30) 6 0.000040( 47) 0 14 H 3 -0.000007( 13) 4 -0.000128( 31) 5 -0.000022( 48) 0 15 H 2 0.000063( 14) 1 0.000181( 32) 6 0.000048( 49) 0 16 H 1 0.000048( 15) 2 -0.000302( 33) 3 -0.000129( 50) 0 17 H 8 -0.000173( 16) 2 0.000411( 34) 3 -0.001538( 51) 0 18 B 9 0.000508( 17) 2 0.017999( 35) 3 0.011126( 52) 0 19 H 18 0.000299( 18) 1 0.000187( 36) 2 -0.000452( 53) 0 20 H 18 0.000046( 19) 19 -0.000980( 37) 1 -0.000155( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017999423 RMS 0.004961805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.34233 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399466 -0.100511 -0.256295 2 6 0 -2.376897 -0.091653 1.134575 3 6 0 -1.156685 -0.097026 1.800778 4 6 0 0.037375 -0.104623 1.084849 5 6 0 0.023175 -0.110335 -0.309362 6 6 0 -1.208065 -0.110785 -0.967025 7 1 0 -1.230676 -0.110870 -2.051813 8 6 0 1.264464 -0.019811 -1.161747 9 6 0 2.635259 -0.455935 -0.560736 10 1 0 3.177336 -1.101124 -1.246431 11 1 0 2.521131 -0.938306 0.404920 12 1 0 1.114436 -0.493735 -2.131327 13 1 0 0.977504 -0.089566 1.621446 14 1 0 -1.131255 -0.089784 2.884154 15 1 0 -3.304096 -0.081820 1.694830 16 1 0 -3.344339 -0.098703 -0.786831 17 1 0 1.324205 1.068901 -1.451213 18 5 0 2.910198 1.062962 -0.617728 19 1 0 3.424172 1.547398 -1.578533 20 1 0 2.554817 1.762513 0.279591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391081 0.000000 3 C 2.403345 1.390242 0.000000 4 C 2.781524 2.414818 1.392262 0.000000 5 C 2.423242 2.801008 2.417631 1.394295 0.000000 6 C 1.387328 2.404839 2.768314 2.400280 1.395877 7 H 2.142443 3.386334 3.853327 3.383288 2.146689 8 C 3.775015 4.305550 3.826811 2.561276 1.508493 9 C 5.056428 5.303629 4.481563 3.095217 2.646811 10 H 5.751723 6.126803 5.392350 4.035745 3.436349 11 H 5.035015 5.023932 4.022748 2.706727 2.726815 12 H 4.002234 4.797623 4.558159 3.413979 2.158101 13 H 3.863930 3.389550 2.141723 1.082592 2.153879 14 H 3.386871 2.147709 1.083698 2.145557 3.395833 15 H 2.150719 1.083366 2.150077 3.396767 3.884371 16 H 1.083631 2.151231 3.388445 3.865128 3.401215 17 H 4.081799 4.661689 4.253193 3.076476 2.094541 18 B 5.447645 5.688327 4.871784 3.537674 3.131552 19 H 6.195053 6.610585 5.925211 4.614453 3.990696 20 H 5.320052 5.337671 4.421215 3.236071 3.203691 6 7 8 9 10 6 C 0.000000 7 H 1.085024 0.000000 8 C 2.481853 2.650703 0.000000 9 C 3.880121 4.157864 1.559006 0.000000 10 H 4.504507 4.589097 2.198975 1.086414 0.000000 11 H 4.058809 4.560289 2.208459 1.085448 1.784398 12 H 2.626073 2.377489 1.089585 2.186570 2.325408 13 H 3.387823 4.285947 2.798817 2.764832 3.753296 14 H 3.852002 4.937013 4.702519 5.117417 6.053800 15 H 3.388164 4.282202 5.388471 6.364234 7.190199 16 H 2.143894 2.463311 4.624700 5.994525 6.614252 17 H 2.835223 2.877498 1.128119 2.199304 2.860951 18 B 4.296485 4.536664 2.043721 1.544633 2.269340 19 H 4.957937 4.964016 2.700777 2.381521 2.680652 20 H 4.384356 4.824413 2.630427 2.373633 3.304042 11 12 13 14 15 11 H 0.000000 12 H 2.934107 0.000000 13 H 2.140813 3.776957 0.000000 14 H 4.495166 5.510113 2.457905 0.000000 15 H 6.027496 5.859401 4.282236 2.477054 0.000000 16 H 6.043918 4.673798 4.947546 4.286485 2.482045 17 H 2.984416 1.717087 3.302042 5.115393 5.713399 18 B 2.280845 2.817632 3.174512 5.470406 6.728737 19 H 3.305797 3.131563 4.348069 6.583909 7.657601 20 H 2.703935 3.602482 2.778252 4.878717 6.303280 16 17 18 19 20 16 H 0.000000 17 H 4.857984 0.000000 18 B 6.363749 1.791677 0.000000 19 H 7.010648 2.157552 1.192474 0.000000 20 H 6.277056 2.234096 1.191993 2.062687 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673224 1.0344927 0.8887587 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.0081605993 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000020 -0.000070 -0.000017 Rot= 1.000000 0.000054 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394098126 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17195383D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 4.29D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.02D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.83D-09 4.63D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-12 2.11D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.63D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001071580 -0.000550334 0.000729813 2 6 -0.000422172 -0.000307516 0.000742340 3 6 -0.000018877 -0.000147437 -0.000076621 4 6 -0.000424128 0.000093100 -0.000840893 5 6 -0.000871502 0.000123018 -0.000831037 6 6 -0.001438193 -0.000429683 0.000014333 7 1 -0.000186124 -0.000062126 0.000001936 8 6 -0.000880227 -0.000153405 -0.001450122 9 6 -0.000408258 0.001582157 0.000460993 10 1 -0.000042097 0.000017639 0.000132852 11 1 -0.000141559 0.000151903 0.000040557 12 1 -0.000036152 -0.000419647 0.000070571 13 1 -0.000019934 0.000024290 -0.000099281 14 1 0.000061400 -0.000011352 -0.000007715 15 1 -0.000009372 -0.000029492 0.000105734 16 1 -0.000112972 -0.000072722 0.000101311 17 1 -0.000156005 -0.000166251 -0.000444203 18 5 0.005192568 0.000277790 0.001258186 19 1 0.000579374 -0.000088099 0.000112591 20 1 0.000405810 0.000168165 -0.000021345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005192568 RMS 0.000846520 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001430( 1) 3 C 2 0.001939( 2) 1 0.010250( 20) 4 C 3 0.001291( 3) 2 0.009782( 21) 1 0.017059( 38) 0 5 C 4 -0.001550( 4) 3 0.005948( 22) 2 0.008416( 39) 0 6 C 1 0.000782( 5) 2 0.006001( 23) 3 0.007255( 40) 0 7 H 6 -0.000002( 6) 1 -0.000381( 24) 2 -0.000111( 41) 0 8 C 5 0.003675( 7) 6 0.007049( 25) 1 0.001125( 42) 0 9 C 8 0.005208( 8) 5 0.001447( 26) 6 -0.006532( 43) 0 10 H 9 -0.000120( 9) 8 0.000139( 27) 5 -0.000047( 44) 0 11 H 9 -0.000021( 10) 8 -0.000345( 28) 5 -0.000224( 45) 0 12 H 8 -0.000060( 11) 5 -0.000073( 29) 6 -0.000786( 46) 0 13 H 4 -0.000067( 12) 5 -0.000155( 30) 6 0.000043( 47) 0 14 H 3 -0.000007( 13) 4 -0.000126( 31) 5 -0.000020( 48) 0 15 H 2 0.000061( 14) 1 0.000178( 32) 6 0.000052( 49) 0 16 H 1 0.000047( 15) 2 -0.000296( 33) 3 -0.000129( 50) 0 17 H 8 -0.000169( 16) 2 0.000399( 34) 3 -0.001495( 51) 0 18 B 9 0.000488( 17) 2 0.017588( 35) 3 0.010913( 52) 0 19 H 18 0.000292( 18) 1 0.000180( 36) 2 -0.000437( 53) 0 20 H 18 0.000048( 19) 19 -0.000967( 37) 1 -0.000161( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017588020 RMS 0.004843880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.38212 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400320 -0.100954 -0.255714 2 6 0 -2.377230 -0.091905 1.135166 3 6 0 -1.156697 -0.097140 1.800717 4 6 0 0.037038 -0.104541 1.084177 5 6 0 0.022478 -0.110233 -0.310026 6 6 0 -1.209213 -0.111124 -0.967015 7 1 0 -1.232443 -0.111455 -2.051797 8 6 0 1.263759 -0.019937 -1.162899 9 6 0 2.634925 -0.454673 -0.560370 10 1 0 3.176932 -1.100958 -1.245172 11 1 0 2.519784 -0.936861 0.405307 12 1 0 1.114082 -0.497729 -2.130685 13 1 0 0.977318 -0.089323 1.620499 14 1 0 -1.130669 -0.089887 2.884081 15 1 0 -3.304182 -0.082115 1.695834 16 1 0 -3.345412 -0.099402 -0.785868 17 1 0 1.322725 1.067323 -1.455424 18 5 0 2.914713 1.063202 -0.616630 19 1 0 3.429691 1.546555 -1.577454 20 1 0 2.558698 1.764108 0.279405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391100 0.000000 3 C 2.403231 1.390211 0.000000 4 C 2.781373 2.414840 1.392296 0.000000 5 C 2.423424 2.801341 2.417821 1.394290 0.000000 6 C 1.387368 2.404953 2.768265 2.400120 1.395958 7 H 2.142420 3.386392 3.853285 3.383188 2.146764 8 C 3.775583 4.306168 3.827217 2.561514 1.508749 9 C 5.056839 5.303596 4.480955 3.094534 2.646921 10 H 5.751937 6.126411 5.391236 4.034556 3.436075 11 H 5.034194 5.022687 4.021046 2.705115 2.726087 12 H 4.002995 4.797889 4.557722 3.413203 2.157905 13 H 3.863773 3.389475 2.141625 1.082589 2.153853 14 H 3.386805 2.147702 1.083701 2.145556 3.395950 15 H 2.150781 1.083368 2.150097 3.396819 3.884705 16 H 1.083636 2.151234 3.388348 3.864980 3.401357 17 H 4.082308 4.663114 4.255109 3.078283 2.095046 18 B 5.452990 5.692778 4.875073 3.540816 3.136236 19 H 6.200832 6.615375 5.928636 4.617412 3.995050 20 H 5.325098 5.342330 4.425245 3.240104 3.208270 6 7 8 9 10 6 C 0.000000 7 H 1.085031 0.000000 8 C 2.482393 2.651328 0.000000 9 C 3.880822 4.159169 1.559530 0.000000 10 H 4.505043 4.590463 2.199001 1.086466 0.000000 11 H 4.058390 4.560467 2.208533 1.085492 1.784054 12 H 2.627031 2.379414 1.089632 2.186483 2.324515 13 H 3.387716 4.285941 2.798959 2.763572 3.751503 14 H 3.851956 4.936974 4.702789 5.116347 6.052141 15 H 3.388289 4.282255 5.389092 6.364137 7.189742 16 H 2.143898 2.463202 4.625249 5.995123 6.614760 17 H 2.835134 2.876467 1.127467 2.199878 2.860722 18 B 4.302159 4.542954 2.048719 1.544471 2.268791 19 H 4.963866 4.970864 2.704998 2.381392 2.680228 20 H 4.389443 4.829595 2.634374 2.373610 3.303809 11 12 13 14 15 11 H 0.000000 12 H 2.932591 0.000000 13 H 2.138742 3.775829 0.000000 14 H 4.493049 5.509367 2.457691 0.000000 15 H 6.026162 5.859697 4.282168 2.477125 0.000000 16 H 6.043241 4.674857 4.947393 4.286456 2.482105 17 H 2.985301 1.717235 3.304306 5.117575 5.714884 18 B 2.280477 2.823321 3.175935 5.472632 6.733045 19 H 3.305545 3.138026 4.349384 6.586359 7.662378 20 H 2.704182 3.607126 2.781097 4.881911 6.307786 16 17 18 19 20 16 H 0.000000 17 H 4.858092 0.000000 18 B 6.369416 1.799449 0.000000 19 H 7.016966 2.164223 1.192483 0.000000 20 H 6.282197 2.241154 1.192013 2.062495 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0668891 1.0337135 0.8880785 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.9306961027 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000019 -0.000069 -0.000016 Rot= 1.000000 0.000054 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394184607 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17447076D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 4.30D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.98D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.84D-09 4.61D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-12 2.12D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.65D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001043173 -0.000546191 0.000710197 2 6 -0.000403557 -0.000316832 0.000722167 3 6 -0.000010646 -0.000136690 -0.000076277 4 6 -0.000409600 0.000109647 -0.000823507 5 6 -0.000854909 0.000128501 -0.000812709 6 6 -0.001404036 -0.000410414 0.000009357 7 1 -0.000181528 -0.000059571 0.000001551 8 6 -0.000865588 -0.000164927 -0.001410002 9 6 -0.000420033 0.001545761 0.000443421 10 1 -0.000042313 0.000017680 0.000129580 11 1 -0.000138541 0.000149245 0.000039545 12 1 -0.000036465 -0.000407714 0.000069940 13 1 -0.000018874 0.000026241 -0.000097613 14 1 0.000060538 -0.000010103 -0.000007699 15 1 -0.000008351 -0.000031804 0.000103113 16 1 -0.000110220 -0.000072565 0.000099101 17 1 -0.000151992 -0.000162768 -0.000431699 18 5 0.005066810 0.000266655 0.001236477 19 1 0.000569667 -0.000087585 0.000112515 20 1 0.000402812 0.000163433 -0.000017457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066810 RMS 0.000826638 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001412( 1) 3 C 2 0.001887( 2) 1 0.010009( 20) 4 C 3 0.001227( 3) 2 0.009478( 21) 1 0.016665( 38) 0 5 C 4 -0.001538( 4) 3 0.005723( 22) 2 0.008196( 39) 0 6 C 1 0.000776( 5) 2 0.005885( 23) 3 0.007100( 40) 0 7 H 6 -0.000001( 6) 1 -0.000372( 24) 2 -0.000106( 41) 0 8 C 5 0.003562( 7) 6 0.006910( 25) 1 0.001051( 42) 0 9 C 8 0.005075( 8) 5 0.001381( 26) 6 -0.006371( 43) 0 10 H 9 -0.000118( 9) 8 0.000134( 27) 5 -0.000046( 44) 0 11 H 9 -0.000021( 10) 8 -0.000338( 28) 5 -0.000220( 45) 0 12 H 8 -0.000060( 11) 5 -0.000074( 29) 6 -0.000764( 46) 0 13 H 4 -0.000066( 12) 5 -0.000153( 30) 6 0.000047( 47) 0 14 H 3 -0.000007( 13) 4 -0.000124( 31) 5 -0.000018( 48) 0 15 H 2 0.000059( 14) 1 0.000174( 32) 6 0.000056( 49) 0 16 H 1 0.000045( 15) 2 -0.000289( 33) 3 -0.000129( 50) 0 17 H 8 -0.000166( 16) 2 0.000387( 34) 3 -0.001454( 51) 0 18 B 9 0.000468( 17) 2 0.017183( 35) 3 0.010705( 52) 0 19 H 18 0.000286( 18) 1 0.000174( 36) 2 -0.000422( 53) 0 20 H 18 0.000050( 19) 19 -0.000954( 37) 1 -0.000167( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017183169 RMS 0.004728241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.42191 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401170 -0.101404 -0.255135 2 6 0 -2.377556 -0.092170 1.135754 3 6 0 -1.156703 -0.097249 1.800654 4 6 0 0.036706 -0.104444 1.083503 5 6 0 0.021779 -0.110125 -0.310690 6 6 0 -1.210359 -0.111455 -0.967010 7 1 0 -1.234207 -0.112029 -2.051785 8 6 0 1.263050 -0.020075 -1.164046 9 6 0 2.634573 -0.453412 -0.560010 10 1 0 3.176517 -1.100787 -1.243916 11 1 0 2.518435 -0.935409 0.405692 12 1 0 1.113717 -0.501702 -2.130035 13 1 0 0.977137 -0.089055 1.619547 14 1 0 -1.130078 -0.089980 2.884006 15 1 0 -3.304260 -0.082439 1.696836 16 1 0 -3.346484 -0.100115 -0.784904 17 1 0 1.321249 1.065741 -1.459612 18 5 0 2.919221 1.063437 -0.615526 19 1 0 3.435244 1.545697 -1.576351 20 1 0 2.562638 1.765694 0.279253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391120 0.000000 3 C 2.403119 1.390180 0.000000 4 C 2.781223 2.414858 1.392329 0.000000 5 C 2.423601 2.801665 2.418006 1.394285 0.000000 6 C 1.387407 2.405065 2.768220 2.399963 1.396037 7 H 2.142398 3.386451 3.853247 3.383092 2.146838 8 C 3.776141 4.306772 3.827610 2.561741 1.509000 9 C 5.057230 5.303542 4.480330 3.093838 2.647018 10 H 5.752134 6.125999 5.390110 4.033360 3.435796 11 H 5.033366 5.021431 4.019337 2.703500 2.725360 12 H 4.003739 4.798133 4.557269 3.412418 2.157702 13 H 3.863619 3.389400 2.141528 1.082586 2.153827 14 H 3.386741 2.147694 1.083704 2.145554 3.396065 15 H 2.150842 1.083369 2.150116 3.396868 3.885030 16 H 1.083640 2.151236 3.388254 3.864834 3.401496 17 H 4.082817 4.664530 4.257008 3.080068 2.095544 18 B 5.458324 5.697215 4.878347 3.543945 3.140915 19 H 6.206633 6.620179 5.932066 4.620374 3.999424 20 H 5.330199 5.347034 4.429302 3.244159 3.212895 6 7 8 9 10 6 C 0.000000 7 H 1.085038 0.000000 8 C 2.482927 2.651948 0.000000 9 C 3.881506 4.160456 1.560037 0.000000 10 H 4.505567 4.591816 2.199016 1.086519 0.000000 11 H 4.057969 4.560643 2.208598 1.085537 1.783711 12 H 2.627975 2.381326 1.089678 2.186393 2.323629 13 H 3.387613 4.285937 2.799088 2.762304 3.749706 14 H 3.851912 4.936938 4.703049 5.115264 6.050473 15 H 3.388412 4.282307 5.389699 6.364017 7.189264 16 H 2.143903 2.463096 4.625793 5.995702 6.615253 17 H 2.835046 2.875442 1.126829 2.200439 2.860487 18 B 4.307824 4.549233 2.053723 1.544324 2.268246 19 H 4.969817 4.977737 2.709256 2.381272 2.679800 20 H 4.394584 4.834833 2.638373 2.373598 3.303574 11 12 13 14 15 11 H 0.000000 12 H 2.931082 0.000000 13 H 2.136670 3.774692 0.000000 14 H 4.490928 5.508606 2.457481 0.000000 15 H 6.024814 5.859970 4.282100 2.477196 0.000000 16 H 6.042558 4.675900 4.947243 4.286428 2.482163 17 H 2.986170 1.717386 3.306537 5.119737 5.716363 18 B 2.280110 2.829000 3.177339 5.474844 6.737341 19 H 3.305286 3.144502 4.350686 6.588808 7.667170 20 H 2.704422 3.611803 2.783936 4.885122 6.312340 16 17 18 19 20 16 H 0.000000 17 H 4.858208 0.000000 18 B 6.375077 1.807208 0.000000 19 H 7.023313 2.170936 1.192492 0.000000 20 H 6.287400 2.248250 1.192034 2.062305 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0664562 1.0329401 0.8874017 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.8538801503 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000017 -0.000069 -0.000015 Rot= 1.000000 0.000053 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394269118 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17682939D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 4.30D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.94D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.85D-09 4.60D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-12 2.13D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.68D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001015378 -0.000541948 0.000690997 2 6 -0.000385847 -0.000325585 0.000702414 3 6 -0.000003169 -0.000126189 -0.000075788 4 6 -0.000395584 0.000125766 -0.000805991 5 6 -0.000838280 0.000133853 -0.000794383 6 6 -0.001370327 -0.000391946 0.000004938 7 1 -0.000176995 -0.000057128 0.000001210 8 6 -0.000851111 -0.000175813 -0.001371290 9 6 -0.000430462 0.001510119 0.000425500 10 1 -0.000042443 0.000017777 0.000126242 11 1 -0.000135542 0.000146506 0.000038430 12 1 -0.000036795 -0.000396172 0.000069276 13 1 -0.000017875 0.000028142 -0.000095900 14 1 0.000059625 -0.000008885 -0.000007668 15 1 -0.000007405 -0.000034000 0.000100529 16 1 -0.000107507 -0.000072374 0.000096901 17 1 -0.000148027 -0.000159404 -0.000419620 18 5 0.004943496 0.000255539 0.001215389 19 1 0.000560079 -0.000086983 0.000112498 20 1 0.000399549 0.000158725 -0.000013684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004943496 RMS 0.000807168 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001393( 1) 3 C 2 0.001836( 2) 1 0.009770( 20) 4 C 3 0.001167( 3) 2 0.009183( 21) 1 0.016278( 38) 0 5 C 4 -0.001522( 4) 3 0.005509( 22) 2 0.007981( 39) 0 6 C 1 0.000768( 5) 2 0.005767( 23) 3 0.006948( 40) 0 7 H 6 -0.000001( 6) 1 -0.000363( 24) 2 -0.000102( 41) 0 8 C 5 0.003452( 7) 6 0.006770( 25) 1 0.000980( 42) 0 9 C 8 0.004944( 8) 5 0.001319( 26) 6 -0.006213( 43) 0 10 H 9 -0.000116( 9) 8 0.000129( 27) 5 -0.000044( 44) 0 11 H 9 -0.000021( 10) 8 -0.000331( 28) 5 -0.000216( 45) 0 12 H 8 -0.000059( 11) 5 -0.000075( 29) 6 -0.000742( 46) 0 13 H 4 -0.000064( 12) 5 -0.000151( 30) 6 0.000050( 47) 0 14 H 3 -0.000007( 13) 4 -0.000122( 31) 5 -0.000015( 48) 0 15 H 2 0.000057( 14) 1 0.000170( 32) 6 0.000060( 49) 0 16 H 1 0.000044( 15) 2 -0.000282( 33) 3 -0.000128( 50) 0 17 H 8 -0.000162( 16) 2 0.000376( 34) 3 -0.001413( 51) 0 18 B 9 0.000449( 17) 2 0.016785( 35) 3 0.010501( 52) 0 19 H 18 0.000279( 18) 1 0.000168( 36) 2 -0.000407( 53) 0 20 H 18 0.000052( 19) 19 -0.000941( 37) 1 -0.000172( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016784680 RMS 0.004614821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.46170 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402017 -0.101860 -0.254558 2 6 0 -2.377875 -0.092449 1.136340 3 6 0 -1.156702 -0.097351 1.800590 4 6 0 0.036377 -0.104331 1.082829 5 6 0 0.021077 -0.110010 -0.311353 6 6 0 -1.211504 -0.111779 -0.967007 7 1 0 -1.235966 -0.112592 -2.051775 8 6 0 1.262337 -0.020226 -1.165187 9 6 0 2.634206 -0.452150 -0.559657 10 1 0 3.176092 -1.100610 -1.242664 11 1 0 2.517085 -0.933950 0.406074 12 1 0 1.113340 -0.505652 -2.129376 13 1 0 0.976963 -0.088763 1.618591 14 1 0 -1.129482 -0.090064 2.883930 15 1 0 -3.304330 -0.082792 1.697836 16 1 0 -3.347553 -0.100842 -0.783940 17 1 0 1.319778 1.064157 -1.463778 18 5 0 2.923722 1.063667 -0.614416 19 1 0 3.440831 1.544826 -1.575222 20 1 0 2.566636 1.767270 0.279134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391140 0.000000 3 C 2.403011 1.390149 0.000000 4 C 2.781075 2.414874 1.392360 0.000000 5 C 2.423774 2.801981 2.418187 1.394278 0.000000 6 C 1.387445 2.405175 2.768177 2.399810 1.396116 7 H 2.142377 3.386509 3.853211 3.382997 2.146912 8 C 3.776691 4.307364 3.827993 2.561957 1.509244 9 C 5.057601 5.303465 4.479691 3.093130 2.647103 10 H 5.752317 6.125569 5.388973 4.032158 3.435512 11 H 5.032532 5.020164 4.017622 2.701884 2.724635 12 H 4.004464 4.798356 4.556801 3.411623 2.157493 13 H 3.863466 3.389324 2.141431 1.082582 2.153800 14 H 3.386679 2.147687 1.083706 2.145552 3.396177 15 H 2.150901 1.083370 2.150134 3.396914 3.885346 16 H 1.083644 2.151238 3.388161 3.864690 3.401631 17 H 4.083328 4.665939 4.258891 3.081832 2.096038 18 B 5.463648 5.701639 4.881606 3.547058 3.145587 19 H 6.212456 6.624996 5.935500 4.623339 4.003818 20 H 5.335353 5.351780 4.433384 3.248235 3.217565 6 7 8 9 10 6 C 0.000000 7 H 1.085045 0.000000 8 C 2.483454 2.652562 0.000000 9 C 3.882173 4.161724 1.560528 0.000000 10 H 4.506081 4.593157 2.199020 1.086572 0.000000 11 H 4.057547 4.560816 2.208653 1.085581 1.783369 12 H 2.628904 2.383225 1.089724 2.186300 2.322751 13 H 3.387511 4.285932 2.799206 2.761027 3.747904 14 H 3.851871 4.936905 4.703299 5.114171 6.048797 15 H 3.388532 4.282360 5.390293 6.363876 7.188766 16 H 2.143908 2.462995 4.626330 5.996262 6.615732 17 H 2.834959 2.874423 1.126207 2.200986 2.860246 18 B 4.313477 4.555502 2.058732 1.544190 2.267704 19 H 4.975790 4.984633 2.713550 2.381161 2.679368 20 H 4.399776 4.840125 2.642423 2.373597 3.303338 11 12 13 14 15 11 H 0.000000 12 H 2.929581 0.000000 13 H 2.134599 3.773546 0.000000 14 H 4.488804 5.507831 2.457274 0.000000 15 H 6.023454 5.860220 4.282031 2.477264 0.000000 16 H 6.041869 4.676927 4.947094 4.286400 2.482218 17 H 2.987026 1.717538 3.308737 5.121881 5.717838 18 B 2.279744 2.834670 3.178724 5.477041 6.741626 19 H 3.305023 3.150994 4.351976 6.591256 7.671978 20 H 2.704655 3.616513 2.786766 4.888348 6.316937 16 17 18 19 20 16 H 0.000000 17 H 4.858331 0.000000 18 B 6.380730 1.814953 0.000000 19 H 7.029688 2.177689 1.192503 0.000000 20 H 6.292663 2.255386 1.192056 2.062118 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0660238 1.0321725 0.8867282 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.7777022856 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000016 -0.000069 -0.000015 Rot= 1.000000 0.000053 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394351698 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17903463D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 4.31D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.90D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.86D-09 4.58D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-12 2.14D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000988185 -0.000537622 0.000672216 2 6 -0.000369012 -0.000333765 0.000683084 3 6 0.000003592 -0.000115930 -0.000075168 4 6 -0.000382072 0.000141454 -0.000788387 5 6 -0.000821628 0.000139071 -0.000776090 6 6 -0.001337074 -0.000374258 0.000001041 7 1 -0.000172528 -0.000054793 0.000000909 8 6 -0.000836771 -0.000186071 -0.001333910 9 6 -0.000439586 0.001475186 0.000407269 10 1 -0.000042489 0.000017927 0.000122842 11 1 -0.000132559 0.000143693 0.000037218 12 1 -0.000037136 -0.000385000 0.000068583 13 1 -0.000016934 0.000029991 -0.000094147 14 1 0.000058666 -0.000007700 -0.000007624 15 1 -0.000006531 -0.000036081 0.000097985 16 1 -0.000104832 -0.000072153 0.000094713 17 1 -0.000144114 -0.000156150 -0.000407941 18 5 0.004822554 0.000244458 0.001194898 19 1 0.000550599 -0.000086298 0.000112529 20 1 0.000396039 0.000154042 -0.000010021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822554 RMS 0.000788098 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001373( 1) 3 C 2 0.001786( 2) 1 0.009533( 20) 4 C 3 0.001112( 3) 2 0.008897( 21) 1 0.015899( 38) 0 5 C 4 -0.001505( 4) 3 0.005304( 22) 2 0.007770( 39) 0 6 C 1 0.000759( 5) 2 0.005648( 23) 3 0.006797( 40) 0 7 H 6 -0.000001( 6) 1 -0.000353( 24) 2 -0.000098( 41) 0 8 C 5 0.003347( 7) 6 0.006627( 25) 1 0.000911( 42) 0 9 C 8 0.004817( 8) 5 0.001261( 26) 6 -0.006057( 43) 0 10 H 9 -0.000114( 9) 8 0.000124( 27) 5 -0.000043( 44) 0 11 H 9 -0.000021( 10) 8 -0.000324( 28) 5 -0.000211( 45) 0 12 H 8 -0.000059( 11) 5 -0.000076( 29) 6 -0.000721( 46) 0 13 H 4 -0.000062( 12) 5 -0.000149( 30) 6 0.000053( 47) 0 14 H 3 -0.000007( 13) 4 -0.000120( 31) 5 -0.000013( 48) 0 15 H 2 0.000055( 14) 1 0.000167( 32) 6 0.000064( 49) 0 16 H 1 0.000043( 15) 2 -0.000275( 33) 3 -0.000128( 50) 0 17 H 8 -0.000159( 16) 2 0.000366( 34) 3 -0.001374( 51) 0 18 B 9 0.000429( 17) 2 0.016392( 35) 3 0.010301( 52) 0 19 H 18 0.000273( 18) 1 0.000164( 36) 2 -0.000393( 53) 0 20 H 18 0.000054( 19) 19 -0.000927( 37) 1 -0.000177( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016392380 RMS 0.004503560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.50150 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402861 -0.102323 -0.253985 2 6 0 -2.378187 -0.092742 1.136923 3 6 0 -1.156697 -0.097447 1.800525 4 6 0 0.036052 -0.104202 1.082155 5 6 0 0.020373 -0.109887 -0.312017 6 6 0 -1.212646 -0.112095 -0.967008 7 1 0 -1.237721 -0.113145 -2.051769 8 6 0 1.261619 -0.020389 -1.166323 9 6 0 2.633822 -0.450889 -0.559312 10 1 0 3.175656 -1.100428 -1.241419 11 1 0 2.515734 -0.932487 0.406453 12 1 0 1.112951 -0.509583 -2.128708 13 1 0 0.976794 -0.088445 1.617630 14 1 0 -1.128883 -0.090137 2.883852 15 1 0 -3.304394 -0.083174 1.698833 16 1 0 -3.348621 -0.101585 -0.782976 17 1 0 1.318312 1.062568 -1.467924 18 5 0 2.928216 1.063893 -0.613298 19 1 0 3.446452 1.543942 -1.574066 20 1 0 2.570691 1.768834 0.279049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391159 0.000000 3 C 2.402906 1.390119 0.000000 4 C 2.780929 2.414888 1.392390 0.000000 5 C 2.423941 2.802287 2.418364 1.394271 0.000000 6 C 1.387483 2.405283 2.768137 2.399661 1.396193 7 H 2.142358 3.386567 3.853178 3.382906 2.146986 8 C 3.777233 4.307942 3.828364 2.562165 1.509483 9 C 5.057954 5.303369 4.479038 3.092412 2.647178 10 H 5.752486 6.125122 5.387826 4.030952 3.435224 11 H 5.031692 5.018887 4.015903 2.700269 2.723911 12 H 4.005170 4.798557 4.556318 3.410819 2.157278 13 H 3.863315 3.389247 2.141334 1.082579 2.153773 14 H 3.386619 2.147681 1.083709 2.145550 3.396286 15 H 2.150959 1.083371 2.150151 3.396957 3.885654 16 H 1.083648 2.151239 3.388071 3.864547 3.401763 17 H 4.083840 4.667341 4.260758 3.083576 2.096525 18 B 5.468962 5.706049 4.884850 3.550157 3.150251 19 H 6.218301 6.629827 5.938939 4.626306 4.008233 20 H 5.340560 5.356567 4.437490 3.252328 3.222278 6 7 8 9 10 6 C 0.000000 7 H 1.085051 0.000000 8 C 2.483974 2.653172 0.000000 9 C 3.882823 4.162973 1.561004 0.000000 10 H 4.506584 4.594485 2.199014 1.086625 0.000000 11 H 4.057124 4.560987 2.208699 1.085626 1.783026 12 H 2.629819 2.385109 1.089770 2.186206 2.321881 13 H 3.387412 4.285927 2.799312 2.759744 3.746100 14 H 3.851834 4.936875 4.703539 5.113069 6.047115 15 H 3.388650 4.282411 5.390875 6.363713 7.188250 16 H 2.143913 2.462898 4.626862 5.996804 6.616195 17 H 2.834873 2.873410 1.125599 2.201521 2.859997 18 B 4.319120 4.561759 2.063746 1.544068 2.267167 19 H 4.981784 4.991554 2.717882 2.381059 2.678932 20 H 4.405020 4.845469 2.646524 2.373606 3.303100 11 12 13 14 15 11 H 0.000000 12 H 2.928086 0.000000 13 H 2.132533 3.772393 0.000000 14 H 4.486679 5.507043 2.457070 0.000000 15 H 6.022082 5.860446 4.281961 2.477331 0.000000 16 H 6.041175 4.677936 4.946948 4.286373 2.482271 17 H 2.987868 1.717693 3.310907 5.124007 5.719308 18 B 2.279379 2.840331 3.180090 5.479224 6.745898 19 H 3.304753 3.157502 4.353254 6.593704 7.676802 20 H 2.704883 3.621255 2.789587 4.891587 6.321578 16 17 18 19 20 16 H 0.000000 17 H 4.858464 0.000000 18 B 6.386377 1.822684 0.000000 19 H 7.036092 2.184483 1.192514 0.000000 20 H 6.297985 2.262560 1.192078 2.061933 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0655922 1.0314104 0.8860579 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.7021515487 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000014 -0.000069 -0.000014 Rot= 1.000000 0.000053 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394432386 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18109204D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 4.31D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.86D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-09 4.57D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-12 2.15D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.72D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000961581 -0.000533223 0.000653854 2 6 -0.000353017 -0.000341362 0.000664179 3 6 0.000009673 -0.000105907 -0.000074427 4 6 -0.000369052 0.000156708 -0.000770735 5 6 -0.000804971 0.000144150 -0.000757858 6 6 -0.001304284 -0.000357333 -0.000002372 7 1 -0.000168127 -0.000052568 0.000000647 8 6 -0.000822550 -0.000195708 -0.001297791 9 6 -0.000447443 0.001440923 0.000388762 10 1 -0.000042454 0.000018125 0.000119384 11 1 -0.000129589 0.000140810 0.000035917 12 1 -0.000037481 -0.000374179 0.000067863 13 1 -0.000016048 0.000031784 -0.000092360 14 1 0.000057669 -0.000006547 -0.000007568 15 1 -0.000005725 -0.000038047 0.000095481 16 1 -0.000102196 -0.000071907 0.000092540 17 1 -0.000140256 -0.000152998 -0.000396641 18 5 0.004703921 0.000233427 0.001174987 19 1 0.000541215 -0.000085532 0.000112602 20 1 0.000392298 0.000149383 -0.000006464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703921 RMS 0.000769415 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001351( 1) 3 C 2 0.001737( 2) 1 0.009298( 20) 4 C 3 0.001060( 3) 2 0.008621( 21) 1 0.015527( 38) 0 5 C 4 -0.001485( 4) 3 0.005109( 22) 2 0.007563( 39) 0 6 C 1 0.000749( 5) 2 0.005528( 23) 3 0.006649( 40) 0 7 H 6 -0.000000( 6) 1 -0.000344( 24) 2 -0.000094( 41) 0 8 C 5 0.003245( 7) 6 0.006484( 25) 1 0.000846( 42) 0 9 C 8 0.004692( 8) 5 0.001207( 26) 6 -0.005904( 43) 0 10 H 9 -0.000112( 9) 8 0.000118( 27) 5 -0.000042( 44) 0 11 H 9 -0.000021( 10) 8 -0.000316( 28) 5 -0.000207( 45) 0 12 H 8 -0.000058( 11) 5 -0.000077( 29) 6 -0.000701( 46) 0 13 H 4 -0.000060( 12) 5 -0.000146( 30) 6 0.000056( 47) 0 14 H 3 -0.000007( 13) 4 -0.000118( 31) 5 -0.000011( 48) 0 15 H 2 0.000053( 14) 1 0.000163( 32) 6 0.000067( 49) 0 16 H 1 0.000042( 15) 2 -0.000269( 33) 3 -0.000127( 50) 0 17 H 8 -0.000156( 16) 2 0.000356( 34) 3 -0.001336( 51) 0 18 B 9 0.000410( 17) 2 0.016006( 35) 3 0.010106( 52) 0 19 H 18 0.000267( 18) 1 0.000160( 36) 2 -0.000379( 53) 0 20 H 18 0.000055( 19) 19 -0.000913( 37) 1 -0.000182( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016006114 RMS 0.004394403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.54129 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403701 -0.102794 -0.253413 2 6 0 -2.378493 -0.093047 1.137503 3 6 0 -1.156686 -0.097536 1.800460 4 6 0 0.035731 -0.104056 1.081480 5 6 0 0.019668 -0.109758 -0.312680 6 6 0 -1.213787 -0.112405 -0.967011 7 1 0 -1.239472 -0.113689 -2.051764 8 6 0 1.260897 -0.020564 -1.167454 9 6 0 2.633423 -0.449629 -0.558975 10 1 0 3.175211 -1.100238 -1.240181 11 1 0 2.514382 -0.931021 0.406826 12 1 0 1.112549 -0.513493 -2.128032 13 1 0 0.976629 -0.088100 1.616666 14 1 0 -1.128280 -0.090200 2.883774 15 1 0 -3.304451 -0.083585 1.699827 16 1 0 -3.349685 -0.102342 -0.782012 17 1 0 1.316852 1.060976 -1.472050 18 5 0 2.932702 1.064113 -0.612173 19 1 0 3.452106 1.543046 -1.572882 20 1 0 2.574801 1.770387 0.279000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391179 0.000000 3 C 2.402804 1.390088 0.000000 4 C 2.780786 2.414899 1.392419 0.000000 5 C 2.424103 2.802586 2.418536 1.394264 0.000000 6 C 1.387519 2.405389 2.768100 2.399516 1.396269 7 H 2.142339 3.386624 3.853147 3.382817 2.147059 8 C 3.777765 4.308508 3.828726 2.562363 1.509716 9 C 5.058288 5.303253 4.478373 3.091685 2.647242 10 H 5.752640 6.124659 5.386672 4.029742 3.434933 11 H 5.030847 5.017601 4.014181 2.698655 2.723190 12 H 4.005857 4.798737 4.555820 3.410006 2.157057 13 H 3.863165 3.389170 2.141238 1.082575 2.153746 14 H 3.386562 2.147674 1.083712 2.145548 3.396393 15 H 2.151015 1.083372 2.150167 3.396997 3.885953 16 H 1.083652 2.151241 3.387983 3.864407 3.401892 17 H 4.084355 4.668738 4.262612 3.085302 2.097008 18 B 5.474265 5.710445 4.888079 3.553241 3.154907 19 H 6.224168 6.634672 5.942382 4.629277 4.012668 20 H 5.345816 5.361393 4.441618 3.256438 3.227032 6 7 8 9 10 6 C 0.000000 7 H 1.085058 0.000000 8 C 2.484486 2.653774 0.000000 9 C 3.883457 4.164203 1.561464 0.000000 10 H 4.507077 4.595799 2.198996 1.086678 0.000000 11 H 4.056699 4.561153 2.208736 1.085671 1.782683 12 H 2.630719 2.386978 1.089815 2.186109 2.321018 13 H 3.387315 4.285923 2.799409 2.758456 3.744297 14 H 3.851798 4.936846 4.703771 5.111958 6.045429 15 H 3.388765 4.282462 5.391444 6.363531 7.187715 16 H 2.143919 2.462804 4.627388 5.997327 6.616645 17 H 2.834788 2.872403 1.125006 2.202042 2.859739 18 B 4.324751 4.568005 2.068766 1.543960 2.266632 19 H 4.987801 4.998500 2.722250 2.380966 2.678491 20 H 4.410311 4.850863 2.650675 2.373627 3.302861 11 12 13 14 15 11 H 0.000000 12 H 2.926597 0.000000 13 H 2.130472 3.771233 0.000000 14 H 4.484555 5.506241 2.456870 0.000000 15 H 6.020699 5.860650 4.281890 2.477397 0.000000 16 H 6.040474 4.678927 4.946803 4.286347 2.482322 17 H 2.988695 1.717849 3.313049 5.126117 5.720775 18 B 2.279015 2.845984 3.181436 5.481392 6.750158 19 H 3.304478 3.164028 4.354519 6.596151 7.681641 20 H 2.705105 3.626029 2.792396 4.894838 6.326260 16 17 18 19 20 16 H 0.000000 17 H 4.858604 0.000000 18 B 6.392015 1.830401 0.000000 19 H 7.042524 2.191316 1.192526 0.000000 20 H 6.303364 2.269774 1.192101 2.061750 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651617 1.0306539 0.8853907 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.6272165841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000013 -0.000069 -0.000013 Rot= 1.000000 0.000052 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394511219 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18300775D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 4.32D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.81D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-09 4.55D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-12 2.16D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.75D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000935555 -0.000528764 0.000635908 2 6 -0.000337828 -0.000348374 0.000645697 3 6 0.000015115 -0.000096114 -0.000073578 4 6 -0.000356511 0.000171523 -0.000753068 5 6 -0.000788325 0.000149086 -0.000739712 6 6 -0.001271961 -0.000341153 -0.000005335 7 1 -0.000163795 -0.000050449 0.000000420 8 6 -0.000808435 -0.000204728 -0.001262867 9 6 -0.000454080 0.001407297 0.000370018 10 1 -0.000042341 0.000018368 0.000115871 11 1 -0.000126631 0.000137860 0.000034534 12 1 -0.000037827 -0.000363691 0.000067117 13 1 -0.000015216 0.000033521 -0.000090545 14 1 0.000056636 -0.000005427 -0.000007501 15 1 -0.000004983 -0.000039898 0.000093017 16 1 -0.000099599 -0.000071638 0.000090383 17 1 -0.000136458 -0.000149938 -0.000385700 18 5 0.004587537 0.000222461 0.001155639 19 1 0.000531918 -0.000084691 0.000112709 20 1 0.000388341 0.000144750 -0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587537 RMS 0.000751109 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001328( 1) 3 C 2 0.001689( 2) 1 0.009066( 20) 4 C 3 0.001011( 3) 2 0.008353( 21) 1 0.015161( 38) 0 5 C 4 -0.001463( 4) 3 0.004924( 22) 2 0.007360( 39) 0 6 C 1 0.000738( 5) 2 0.005407( 23) 3 0.006503( 40) 0 7 H 6 -0.000000( 6) 1 -0.000336( 24) 2 -0.000090( 41) 0 8 C 5 0.003146( 7) 6 0.006339( 25) 1 0.000783( 42) 0 9 C 8 0.004571( 8) 5 0.001156( 26) 6 -0.005754( 43) 0 10 H 9 -0.000110( 9) 8 0.000113( 27) 5 -0.000040( 44) 0 11 H 9 -0.000021( 10) 8 -0.000309( 28) 5 -0.000202( 45) 0 12 H 8 -0.000057( 11) 5 -0.000078( 29) 6 -0.000681( 46) 0 13 H 4 -0.000059( 12) 5 -0.000144( 30) 6 0.000060( 47) 0 14 H 3 -0.000007( 13) 4 -0.000116( 31) 5 -0.000009( 48) 0 15 H 2 0.000051( 14) 1 0.000160( 32) 6 0.000071( 49) 0 16 H 1 0.000041( 15) 2 -0.000262( 33) 3 -0.000127( 50) 0 17 H 8 -0.000153( 16) 2 0.000346( 34) 3 -0.001299( 51) 0 18 B 9 0.000391( 17) 2 0.015626( 35) 3 0.009915( 52) 0 19 H 18 0.000261( 18) 1 0.000156( 36) 2 -0.000364( 53) 0 20 H 18 0.000057( 19) 19 -0.000899( 37) 1 -0.000187( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015625743 RMS 0.004287302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.58108 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404538 -0.103271 -0.252845 2 6 0 -2.378793 -0.093366 1.138080 3 6 0 -1.156670 -0.097619 1.800393 4 6 0 0.035413 -0.103894 1.080805 5 6 0 0.018961 -0.109620 -0.313342 6 6 0 -1.214926 -0.112707 -0.967017 7 1 0 -1.241217 -0.114222 -2.051762 8 6 0 1.260170 -0.020751 -1.168581 9 6 0 2.633009 -0.448368 -0.558648 10 1 0 3.174757 -1.100042 -1.238952 11 1 0 2.513030 -0.929551 0.407192 12 1 0 1.112134 -0.517384 -2.127348 13 1 0 0.976470 -0.087729 1.615698 14 1 0 -1.127674 -0.090253 2.883694 15 1 0 -3.304502 -0.084025 1.700818 16 1 0 -3.350747 -0.103114 -0.781048 17 1 0 1.315399 1.059378 -1.476157 18 5 0 2.937180 1.064328 -0.611040 19 1 0 3.457794 1.542139 -1.571668 20 1 0 2.578964 1.771926 0.278986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391198 0.000000 3 C 2.402705 1.390058 0.000000 4 C 2.780644 2.414908 1.392447 0.000000 5 C 2.424262 2.802876 2.418704 1.394256 0.000000 6 C 1.387554 2.405493 2.768065 2.399375 1.396344 7 H 2.142321 3.386681 3.853119 3.382730 2.147131 8 C 3.778289 4.309062 3.829077 2.562553 1.509945 9 C 5.058605 5.303119 4.477696 3.090950 2.647295 10 H 5.752781 6.124181 5.385511 4.028531 3.434638 11 H 5.029996 5.016307 4.012458 2.697045 2.722470 12 H 4.006524 4.798894 4.555308 3.409186 2.156830 13 H 3.863018 3.389092 2.141143 1.082572 2.153718 14 H 3.386507 2.147668 1.083714 2.145546 3.396497 15 H 2.151070 1.083373 2.150182 3.397034 3.886245 16 H 1.083656 2.151242 3.387897 3.864269 3.402017 17 H 4.084871 4.670129 4.264452 3.087009 2.097486 18 B 5.479556 5.714826 4.891292 3.556309 3.159554 19 H 6.230057 6.639530 5.945829 4.632249 4.017122 20 H 5.351121 5.366257 4.445766 3.260562 3.231824 6 7 8 9 10 6 C 0.000000 7 H 1.085065 0.000000 8 C 2.484992 2.654371 0.000000 9 C 3.884075 4.165413 1.561909 0.000000 10 H 4.507560 4.597100 2.198969 1.086730 0.000000 11 H 4.056272 4.561315 2.208764 1.085716 1.782341 12 H 2.631604 2.388831 1.089860 2.186011 2.320162 13 H 3.387220 4.285919 2.799497 2.757166 3.742495 14 H 3.851765 4.936820 4.703995 5.110842 6.043740 15 H 3.388878 4.282513 5.392002 6.363329 7.187164 16 H 2.143924 2.462713 4.627907 5.997833 6.617080 17 H 2.834705 2.871401 1.124426 2.202549 2.859471 18 B 4.330371 4.574238 2.073791 1.543863 2.266100 19 H 4.993840 5.005470 2.726656 2.380882 2.678046 20 H 4.415650 4.856307 2.654874 2.373659 3.302620 11 12 13 14 15 11 H 0.000000 12 H 2.925113 0.000000 13 H 2.128419 3.770067 0.000000 14 H 4.482434 5.505427 2.456673 0.000000 15 H 6.019307 5.860830 4.281819 2.477461 0.000000 16 H 6.039768 4.679899 4.946660 4.286322 2.482370 17 H 2.989510 1.718006 3.315162 5.128213 5.722239 18 B 2.278652 2.851630 3.182763 5.483545 6.754405 19 H 3.304197 3.170573 4.355772 6.598597 7.686496 20 H 2.705321 3.630836 2.795193 4.898100 6.330982 16 17 18 19 20 16 H 0.000000 17 H 4.858753 0.000000 18 B 6.397644 1.838104 0.000000 19 H 7.048984 2.198190 1.192539 0.000000 20 H 6.308797 2.277026 1.192124 2.061569 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0647324 1.0299027 0.8847266 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.5528857486 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000011 -0.000069 -0.000012 Rot= 1.000000 0.000052 -0.000005 -0.000004 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394588234 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18478808D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 4.32D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-09 4.54D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-12 2.17D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.77D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000910095 -0.000524253 0.000618375 2 6 -0.000323409 -0.000354797 0.000627636 3 6 0.000019956 -0.000086543 -0.000072632 4 6 -0.000344435 0.000185893 -0.000735420 5 6 -0.000771708 0.000153868 -0.000721676 6 6 -0.001240113 -0.000325701 -0.000007882 7 1 -0.000159533 -0.000048434 0.000000225 8 6 -0.000794418 -0.000213139 -0.001229076 9 6 -0.000459540 0.001374277 0.000351070 10 1 -0.000042156 0.000018651 0.000112309 11 1 -0.000123683 0.000134849 0.000033076 12 1 -0.000038169 -0.000353519 0.000066349 13 1 -0.000014435 0.000035199 -0.000088708 14 1 0.000055572 -0.000004338 -0.000007423 15 1 -0.000004303 -0.000041635 0.000090594 16 1 -0.000097041 -0.000071350 0.000088244 17 1 -0.000132724 -0.000146965 -0.000375100 18 5 0.004473348 0.000211574 0.001136842 19 1 0.000522701 -0.000083777 0.000112845 20 1 0.000384184 0.000140141 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473348 RMS 0.000733169 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001304( 1) 3 C 2 0.001643( 2) 1 0.008836( 20) 4 C 3 0.000966( 3) 2 0.008093( 21) 1 0.014803( 38) 0 5 C 4 -0.001440( 4) 3 0.004747( 22) 2 0.007162( 39) 0 6 C 1 0.000725( 5) 2 0.005285( 23) 3 0.006360( 40) 0 7 H 6 0.000000( 6) 1 -0.000327( 24) 2 -0.000087( 41) 0 8 C 5 0.003050( 7) 6 0.006193( 25) 1 0.000724( 42) 0 9 C 8 0.004452( 8) 5 0.001109( 26) 6 -0.005606( 43) 0 10 H 9 -0.000107( 9) 8 0.000108( 27) 5 -0.000038( 44) 0 11 H 9 -0.000022( 10) 8 -0.000302( 28) 5 -0.000198( 45) 0 12 H 8 -0.000057( 11) 5 -0.000079( 29) 6 -0.000662( 46) 0 13 H 4 -0.000057( 12) 5 -0.000142( 30) 6 0.000062( 47) 0 14 H 3 -0.000007( 13) 4 -0.000114( 31) 5 -0.000007( 48) 0 15 H 2 0.000049( 14) 1 0.000156( 32) 6 0.000074( 49) 0 16 H 1 0.000039( 15) 2 -0.000256( 33) 3 -0.000126( 50) 0 17 H 8 -0.000150( 16) 2 0.000337( 34) 3 -0.001263( 51) 0 18 B 9 0.000373( 17) 2 0.015251( 35) 3 0.009728( 52) 0 19 H 18 0.000255( 18) 1 0.000154( 36) 2 -0.000350( 53) 0 20 H 18 0.000058( 19) 19 -0.000884( 37) 1 -0.000191( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015251143 RMS 0.004182212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.62087 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405371 -0.103756 -0.252279 2 6 0 -2.379087 -0.093698 1.138654 3 6 0 -1.156649 -0.097695 1.800326 4 6 0 0.035099 -0.103715 1.080130 5 6 0 0.018252 -0.109476 -0.314004 6 6 0 -1.216062 -0.113002 -0.967025 7 1 0 -1.242957 -0.114747 -2.051762 8 6 0 1.259440 -0.020950 -1.169704 9 6 0 2.632580 -0.447109 -0.558330 10 1 0 3.174295 -1.099837 -1.237733 11 1 0 2.511679 -0.928081 0.407551 12 1 0 1.111706 -0.521257 -2.126656 13 1 0 0.976315 -0.087332 1.614729 14 1 0 -1.127066 -0.090295 2.883614 15 1 0 -3.304546 -0.084495 1.701807 16 1 0 -3.351807 -0.103901 -0.780085 17 1 0 1.313951 1.057776 -1.480247 18 5 0 2.941649 1.064536 -0.609899 19 1 0 3.463516 1.541220 -1.570425 20 1 0 2.583179 1.773450 0.279008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391218 0.000000 3 C 2.402609 1.390029 0.000000 4 C 2.780505 2.414916 1.392473 0.000000 5 C 2.424416 2.803158 2.418868 1.394247 0.000000 6 C 1.387589 2.405595 2.768032 2.399237 1.396418 7 H 2.142304 3.386737 3.853093 3.382646 2.147203 8 C 3.778804 4.309604 3.829419 2.562735 1.510168 9 C 5.058904 5.302967 4.477009 3.090207 2.647339 10 H 5.752910 6.123690 5.384345 4.027319 3.434341 11 H 5.029142 5.015007 4.010735 2.695439 2.721752 12 H 4.007172 4.799030 4.554781 3.408358 2.156598 13 H 3.862873 3.389013 2.141049 1.082568 2.153691 14 H 3.386453 2.147662 1.083716 2.145544 3.396598 15 H 2.151124 1.083374 2.150196 3.397069 3.886528 16 H 1.083660 2.151243 3.387813 3.864133 3.402140 17 H 4.085391 4.671517 4.266280 3.088698 2.097960 18 B 5.484836 5.719194 4.894489 3.559361 3.164192 19 H 6.235967 6.644402 5.949280 4.635224 4.021596 20 H 5.356472 5.371156 4.449933 3.264699 3.236653 6 7 8 9 10 6 C 0.000000 7 H 1.085071 0.000000 8 C 2.485490 2.654960 0.000000 9 C 3.884676 4.166604 1.562339 0.000000 10 H 4.508033 4.598386 2.198931 1.086783 0.000000 11 H 4.055844 4.561472 2.208783 1.085761 1.781999 12 H 2.632474 2.390668 1.089904 2.185910 2.319313 13 H 3.387128 4.285916 2.799576 2.755873 3.740698 14 H 3.851734 4.936797 4.704211 5.109719 6.042051 15 H 3.388988 4.282562 5.392548 6.363111 7.186598 16 H 2.143929 2.462626 4.628420 5.998321 6.617502 17 H 2.834623 2.870404 1.123859 2.203041 2.859193 18 B 4.335978 4.580459 2.078820 1.543779 2.265571 19 H 4.999900 5.012464 2.731100 2.380807 2.677596 20 H 4.421033 4.861799 2.659121 2.373701 3.302378 11 12 13 14 15 11 H 0.000000 12 H 2.923634 0.000000 13 H 2.126377 3.768897 0.000000 14 H 4.480317 5.504601 2.456480 0.000000 15 H 6.017908 5.860987 4.281748 2.477523 0.000000 16 H 6.039057 4.680853 4.946518 4.286297 2.482417 17 H 2.990311 1.718165 3.317249 5.130294 5.723702 18 B 2.278289 2.857269 3.184071 5.485683 6.758640 19 H 3.303911 3.177140 4.357012 6.601041 7.691366 20 H 2.705533 3.635675 2.797976 4.901371 6.335741 16 17 18 19 20 16 H 0.000000 17 H 4.858911 0.000000 18 B 6.403264 1.845793 0.000000 19 H 7.055472 2.205103 1.192553 0.000000 20 H 6.314283 2.284317 1.192148 2.061389 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0643046 1.0291569 0.8840654 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.4791472112 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000010 -0.000068 -0.000011 Rot= 1.000000 0.000051 -0.000005 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394663465 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18643935D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.33D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.71D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-09 4.53D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-12 2.17D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.79D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000885190 -0.000519699 0.000601248 2 6 -0.000309721 -0.000360630 0.000609990 3 6 0.000024233 -0.000077185 -0.000071598 4 6 -0.000332808 0.000199813 -0.000717819 5 6 -0.000755137 0.000158487 -0.000703770 6 6 -0.001208745 -0.000310962 -0.000010046 7 1 -0.000155341 -0.000046522 0.000000060 8 6 -0.000780493 -0.000220947 -0.001196363 9 6 -0.000463872 0.001341837 0.000331955 10 1 -0.000041900 0.000018972 0.000108701 11 1 -0.000120744 0.000131782 0.000031548 12 1 -0.000038505 -0.000343647 0.000065560 13 1 -0.000013702 0.000036816 -0.000086853 14 1 0.000054483 -0.000003281 -0.000007337 15 1 -0.000003681 -0.000043259 0.000088213 16 1 -0.000094523 -0.000071044 0.000086124 17 1 -0.000129056 -0.000144072 -0.000364824 18 5 0.004361307 0.000200778 0.001118582 19 1 0.000513555 -0.000082794 0.000113004 20 1 0.000379840 0.000135558 0.000003624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361307 RMS 0.000715586 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001278( 1) 3 C 2 0.001597( 2) 1 0.008610( 20) 4 C 3 0.000923( 3) 2 0.007842( 21) 1 0.014452( 38) 0 5 C 4 -0.001415( 4) 3 0.004578( 22) 2 0.006967( 39) 0 6 C 1 0.000712( 5) 2 0.005163( 23) 3 0.006218( 40) 0 7 H 6 0.000000( 6) 1 -0.000318( 24) 2 -0.000083( 41) 0 8 C 5 0.002958( 7) 6 0.006047( 25) 1 0.000667( 42) 0 9 C 8 0.004336( 8) 5 0.001065( 26) 6 -0.005461( 43) 0 10 H 9 -0.000105( 9) 8 0.000103( 27) 5 -0.000036( 44) 0 11 H 9 -0.000022( 10) 8 -0.000295( 28) 5 -0.000193( 45) 0 12 H 8 -0.000056( 11) 5 -0.000080( 29) 6 -0.000644( 46) 0 13 H 4 -0.000056( 12) 5 -0.000139( 30) 6 0.000065( 47) 0 14 H 3 -0.000007( 13) 4 -0.000112( 31) 5 -0.000005( 48) 0 15 H 2 0.000047( 14) 1 0.000152( 32) 6 0.000077( 49) 0 16 H 1 0.000038( 15) 2 -0.000250( 33) 3 -0.000126( 50) 0 17 H 8 -0.000147( 16) 2 0.000329( 34) 3 -0.001229( 51) 0 18 B 9 0.000354( 17) 2 0.014882( 35) 3 0.009544( 52) 0 19 H 18 0.000249( 18) 1 0.000151( 36) 2 -0.000336( 53) 0 20 H 18 0.000059( 19) 19 -0.000869( 37) 1 -0.000195( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014882198 RMS 0.004079095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.66066 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406200 -0.104247 -0.251715 2 6 0 -2.379375 -0.094043 1.139226 3 6 0 -1.156624 -0.097764 1.800259 4 6 0 0.034788 -0.103519 1.079456 5 6 0 0.017542 -0.109323 -0.314664 6 6 0 -1.217196 -0.113291 -0.967036 7 1 0 -1.244691 -0.115263 -2.051763 8 6 0 1.258705 -0.021161 -1.170822 9 6 0 2.632138 -0.445850 -0.558023 10 1 0 3.173825 -1.099624 -1.236526 11 1 0 2.510329 -0.926610 0.407900 12 1 0 1.111263 -0.525112 -2.125956 13 1 0 0.976165 -0.086906 1.613757 14 1 0 -1.126456 -0.090326 2.883532 15 1 0 -3.304585 -0.084993 1.702792 16 1 0 -3.352863 -0.104703 -0.779123 17 1 0 1.312510 1.056167 -1.484320 18 5 0 2.946111 1.064739 -0.608750 19 1 0 3.469271 1.540291 -1.569150 20 1 0 2.587444 1.774960 0.279067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391237 0.000000 3 C 2.402515 1.389999 0.000000 4 C 2.780367 2.414921 1.392498 0.000000 5 C 2.424565 2.803434 2.419028 1.394239 0.000000 6 C 1.387622 2.405695 2.768001 2.399102 1.396490 7 H 2.142288 3.386793 3.853068 3.382564 2.147274 8 C 3.779311 4.310134 3.829753 2.562910 1.510386 9 C 5.059187 5.302800 4.476313 3.089459 2.647373 10 H 5.753026 6.123187 5.383175 4.026109 3.434042 11 H 5.028283 5.013702 4.009014 2.693839 2.721037 12 H 4.007799 4.799145 4.554240 3.407523 2.156360 13 H 3.862730 3.388935 2.140956 1.082564 2.153663 14 H 3.386402 2.147655 1.083719 2.145542 3.396697 15 H 2.151177 1.083375 2.150209 3.397102 3.886805 16 H 1.083664 2.151244 3.387731 3.864000 3.402260 17 H 4.085913 4.672900 4.268096 3.090372 2.098429 18 B 5.490103 5.723547 4.897670 3.562396 3.168820 19 H 6.241899 6.649287 5.952735 4.638201 4.026089 20 H 5.361868 5.376089 4.454118 3.268846 3.241517 6 7 8 9 10 6 C 0.000000 7 H 1.085078 0.000000 8 C 2.485981 2.655542 0.000000 9 C 3.885262 4.167775 1.562755 0.000000 10 H 4.508497 4.599659 2.198883 1.086836 0.000000 11 H 4.055414 4.561623 2.208793 1.085807 1.781657 12 H 2.633328 2.392489 1.089948 2.185808 2.318472 13 H 3.387037 4.285912 2.799648 2.754580 3.738906 14 H 3.851705 4.936774 4.704420 5.108593 6.040362 15 H 3.389096 4.282612 5.393083 6.362875 7.186019 16 H 2.143935 2.462542 4.628927 5.998792 6.617910 17 H 2.834543 2.869411 1.123304 2.203520 2.858904 18 B 4.341572 4.586667 2.083853 1.543707 2.265044 19 H 5.005982 5.019484 2.735581 2.380741 2.677140 20 H 4.426460 4.867337 2.663414 2.373755 3.302135 11 12 13 14 15 11 H 0.000000 12 H 2.922160 0.000000 13 H 2.124347 3.767722 0.000000 14 H 4.478206 5.503762 2.456289 0.000000 15 H 6.016501 5.861120 4.281677 2.477584 0.000000 16 H 6.038342 4.681787 4.946379 4.286273 2.482462 17 H 2.991099 1.718326 3.319311 5.132362 5.725164 18 B 2.277928 2.862902 3.185358 5.487805 6.762862 19 H 3.303620 3.183728 4.358239 6.603484 7.696251 20 H 2.705739 3.640546 2.800743 4.904649 6.340538 16 17 18 19 20 16 H 0.000000 17 H 4.859077 0.000000 18 B 6.408875 1.853469 0.000000 19 H 7.061987 2.212056 1.192567 0.000000 20 H 6.319821 2.291648 1.192172 2.061212 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0638784 1.0284161 0.8834070 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.4059890470 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000008 -0.000068 -0.000010 Rot= 1.000000 0.000051 -0.000005 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394736947 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18796779D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.33D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.65D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-09 4.52D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-12 2.18D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.82D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000860830 -0.000515110 0.000584523 2 6 -0.000296730 -0.000365874 0.000592756 3 6 0.000027985 -0.000068033 -0.000070485 4 6 -0.000321614 0.000213275 -0.000700292 5 6 -0.000738627 0.000162933 -0.000686015 6 6 -0.001177862 -0.000296921 -0.000011858 7 1 -0.000151220 -0.000044711 -0.000000077 8 6 -0.000766658 -0.000228159 -0.001164675 9 6 -0.000467125 0.001309955 0.000312705 10 1 -0.000041579 0.000019326 0.000105053 11 1 -0.000117816 0.000128662 0.000029957 12 1 -0.000038829 -0.000334063 0.000064752 13 1 -0.000013013 0.000038372 -0.000084985 14 1 0.000053371 -0.000002252 -0.000007243 15 1 -0.000003112 -0.000044770 0.000085874 16 1 -0.000092044 -0.000070723 0.000084026 17 1 -0.000125458 -0.000141251 -0.000354856 18 5 0.004251366 0.000190087 0.001100851 19 1 0.000504474 -0.000081745 0.000113182 20 1 0.000375323 0.000131002 0.000006808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251366 RMS 0.000698353 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001252( 1) 3 C 2 0.001552( 2) 1 0.008386( 20) 4 C 3 0.000884( 3) 2 0.007599( 21) 1 0.014107( 38) 0 5 C 4 -0.001388( 4) 3 0.004417( 22) 2 0.006776( 39) 0 6 C 1 0.000698( 5) 2 0.005040( 23) 3 0.006078( 40) 0 7 H 6 0.000000( 6) 1 -0.000310( 24) 2 -0.000080( 41) 0 8 C 5 0.002869( 7) 6 0.005900( 25) 1 0.000613( 42) 0 9 C 8 0.004223( 8) 5 0.001024( 26) 6 -0.005318( 43) 0 10 H 9 -0.000102( 9) 8 0.000098( 27) 5 -0.000034( 44) 0 11 H 9 -0.000022( 10) 8 -0.000287( 28) 5 -0.000188( 45) 0 12 H 8 -0.000055( 11) 5 -0.000081( 29) 6 -0.000626( 46) 0 13 H 4 -0.000054( 12) 5 -0.000137( 30) 6 0.000068( 47) 0 14 H 3 -0.000007( 13) 4 -0.000109( 31) 5 -0.000004( 48) 0 15 H 2 0.000046( 14) 1 0.000149( 32) 6 0.000079( 49) 0 16 H 1 0.000037( 15) 2 -0.000243( 33) 3 -0.000125( 50) 0 17 H 8 -0.000144( 16) 2 0.000321( 34) 3 -0.001195( 51) 0 18 B 9 0.000336( 17) 2 0.014519( 35) 3 0.009364( 52) 0 19 H 18 0.000243( 18) 1 0.000150( 36) 2 -0.000323( 53) 0 20 H 18 0.000061( 19) 19 -0.000854( 37) 1 -0.000199( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014518805 RMS 0.003977914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.70045 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407026 -0.104746 -0.251155 2 6 0 -2.379658 -0.094402 1.139794 3 6 0 -1.156595 -0.097826 1.800191 4 6 0 0.034480 -0.103305 1.078783 5 6 0 0.016832 -0.109163 -0.315322 6 6 0 -1.218327 -0.113573 -0.967048 7 1 0 -1.246420 -0.115771 -2.051766 8 6 0 1.257966 -0.021384 -1.171938 9 6 0 2.631683 -0.444591 -0.557727 10 1 0 3.173348 -1.099402 -1.235333 11 1 0 2.508980 -0.925141 0.408240 12 1 0 1.110806 -0.528950 -2.125249 13 1 0 0.976019 -0.086453 1.612783 14 1 0 -1.125844 -0.090347 2.883450 15 1 0 -3.304619 -0.085520 1.703773 16 1 0 -3.353916 -0.105520 -0.778162 17 1 0 1.311076 1.054553 -1.488377 18 5 0 2.950563 1.064935 -0.607591 19 1 0 3.475059 1.539353 -1.567843 20 1 0 2.591758 1.776452 0.279164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391257 0.000000 3 C 2.402424 1.389970 0.000000 4 C 2.780232 2.414925 1.392523 0.000000 5 C 2.424711 2.803702 2.419185 1.394230 0.000000 6 C 1.387655 2.405793 2.767972 2.398970 1.396562 7 H 2.142272 3.386848 3.853046 3.382484 2.147344 8 C 3.779809 4.310654 3.830078 2.563079 1.510599 9 C 5.059453 5.302617 4.475609 3.088706 2.647398 10 H 5.753131 6.122673 5.382004 4.024902 3.433742 11 H 5.027422 5.012393 4.007296 2.692247 2.720325 12 H 4.008407 4.799237 4.553686 3.406681 2.156116 13 H 3.862589 3.388856 2.140863 1.082559 2.153636 14 H 3.386352 2.147650 1.083721 2.145540 3.396793 15 H 2.151229 1.083377 2.150222 3.397133 3.887074 16 H 1.083668 2.151245 3.387651 3.863868 3.402377 17 H 4.086438 4.674280 4.269901 3.092029 2.098895 18 B 5.495358 5.727885 4.900834 3.565415 3.173437 19 H 6.247852 6.654184 5.956193 4.641179 4.030601 20 H 5.367307 5.381054 4.458317 3.273003 3.246413 6 7 8 9 10 6 C 0.000000 7 H 1.085084 0.000000 8 C 2.486465 2.656116 0.000000 9 C 3.885832 4.168927 1.563156 0.000000 10 H 4.508952 4.600917 2.198824 1.086889 0.000000 11 H 4.054982 4.561769 2.208795 1.085853 1.781315 12 H 2.634166 2.394291 1.089991 2.185705 2.317637 13 H 3.386949 4.285909 2.799714 2.753289 3.737123 14 H 3.851678 4.936754 4.704623 5.107465 6.038677 15 H 3.389201 4.282660 5.393608 6.362625 7.185427 16 H 2.143940 2.462461 4.629426 5.999245 6.618306 17 H 2.834464 2.868423 1.122762 2.203984 2.858603 18 B 4.347153 4.592861 2.088890 1.543645 2.264519 19 H 5.012085 5.026528 2.740099 2.380683 2.676680 20 H 4.431928 4.872920 2.667754 2.373819 3.301891 11 12 13 14 15 11 H 0.000000 12 H 2.920689 0.000000 13 H 2.122332 3.766544 0.000000 14 H 4.476103 5.502912 2.456102 0.000000 15 H 6.015090 5.861230 4.281605 2.477644 0.000000 16 H 6.037621 4.682700 4.946242 4.286249 2.482505 17 H 2.991875 1.718487 3.321348 5.134417 5.726624 18 B 2.277567 2.868529 3.186625 5.489912 6.767071 19 H 3.303323 3.190340 4.359453 6.605925 7.701151 20 H 2.705941 3.645448 2.803492 4.907933 6.345369 16 17 18 19 20 16 H 0.000000 17 H 4.859251 0.000000 18 B 6.414477 1.861131 0.000000 19 H 7.068529 2.219047 1.192582 0.000000 20 H 6.325408 2.299018 1.192196 2.061037 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0634541 1.0276805 0.8827515 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.3333993271 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000007 -0.000068 -0.000010 Rot= 1.000000 0.000050 -0.000004 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394808711 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18937937D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.33D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.59D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-09 4.51D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-12 2.19D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.84D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000836986 -0.000510494 0.000568234 2 6 -0.000284362 -0.000370531 0.000575926 3 6 0.000031246 -0.000059076 -0.000069340 4 6 -0.000310918 0.000226281 -0.000682723 5 6 -0.000722188 0.000167194 -0.000668467 6 6 -0.001147544 -0.000283563 -0.000013363 7 1 -0.000147165 -0.000042997 -0.000000199 8 6 -0.000752832 -0.000234783 -0.001133986 9 6 -0.000469340 0.001278629 0.000293365 10 1 -0.000041197 0.000019709 0.000101367 11 1 -0.000114899 0.000125498 0.000028310 12 1 -0.000039149 -0.000324760 0.000063916 13 1 -0.000012369 0.000039865 -0.000083119 14 1 0.000052243 -0.000001253 -0.000007172 15 1 -0.000002577 -0.000046169 0.000083565 16 1 -0.000089600 -0.000070389 0.000081949 17 1 -0.000121940 -0.000138500 -0.000345183 18 5 0.004143486 0.000179503 0.001083645 19 1 0.000495445 -0.000080634 0.000113374 20 1 0.000370644 0.000126471 0.000009903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143486 RMS 0.000681462 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001225( 1) 3 C 2 0.001509( 2) 1 0.008165( 20) 4 C 3 0.000847( 3) 2 0.007364( 21) 1 0.013768( 38) 0 5 C 4 -0.001361( 4) 3 0.004263( 22) 2 0.006589( 39) 0 6 C 1 0.000683( 5) 2 0.004918( 23) 3 0.005940( 40) 0 7 H 6 0.000000( 6) 1 -0.000301( 24) 2 -0.000077( 41) 0 8 C 5 0.002783( 7) 6 0.005754( 25) 1 0.000561( 42) 0 9 C 8 0.004112( 8) 5 0.000986( 26) 6 -0.005178( 43) 0 10 H 9 -0.000100( 9) 8 0.000092( 27) 5 -0.000032( 44) 0 11 H 9 -0.000022( 10) 8 -0.000280( 28) 5 -0.000183( 45) 0 12 H 8 -0.000055( 11) 5 -0.000082( 29) 6 -0.000609( 46) 0 13 H 4 -0.000053( 12) 5 -0.000134( 30) 6 0.000071( 47) 0 14 H 3 -0.000007( 13) 4 -0.000107( 31) 5 -0.000002( 48) 0 15 H 2 0.000044( 14) 1 0.000145( 32) 6 0.000082( 49) 0 16 H 1 0.000036( 15) 2 -0.000237( 33) 3 -0.000125( 50) 0 17 H 8 -0.000141( 16) 2 0.000313( 34) 3 -0.001162( 51) 0 18 B 9 0.000319( 17) 2 0.014161( 35) 3 0.009188( 52) 0 19 H 18 0.000237( 18) 1 0.000148( 36) 2 -0.000309( 53) 0 20 H 18 0.000062( 19) 19 -0.000838( 37) 1 -0.000202( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014160848 RMS 0.003878677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.74024 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407849 -0.105253 -0.250596 2 6 0 -2.379935 -0.094773 1.140360 3 6 0 -1.156563 -0.097880 1.800122 4 6 0 0.034176 -0.103073 1.078112 5 6 0 0.016120 -0.108994 -0.315979 6 6 0 -1.219456 -0.113850 -0.967062 7 1 0 -1.248142 -0.116271 -2.051770 8 6 0 1.257223 -0.021618 -1.173050 9 6 0 2.631214 -0.443334 -0.557444 10 1 0 3.172864 -1.099169 -1.234156 11 1 0 2.507634 -0.923674 0.408567 12 1 0 1.110335 -0.532771 -2.124534 13 1 0 0.975877 -0.085972 1.611809 14 1 0 -1.125231 -0.090356 2.883367 15 1 0 -3.304647 -0.086075 1.704752 16 1 0 -3.354965 -0.106353 -0.777202 17 1 0 1.309649 1.052933 -1.492418 18 5 0 2.955006 1.065124 -0.606423 19 1 0 3.480880 1.538406 -1.566502 20 1 0 2.596119 1.777927 0.279299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391276 0.000000 3 C 2.402336 1.389941 0.000000 4 C 2.780099 2.414927 1.392546 0.000000 5 C 2.424854 2.803963 2.419338 1.394220 0.000000 6 C 1.387687 2.405889 2.767945 2.398842 1.396632 7 H 2.142258 3.386903 3.853025 3.382406 2.147413 8 C 3.780299 4.311164 3.830395 2.563241 1.510807 9 C 5.059705 5.302419 4.474898 3.087949 2.647415 10 H 5.753226 6.122149 5.380832 4.023698 3.433442 11 H 5.026557 5.011080 4.005583 2.690664 2.719615 12 H 4.008994 4.799308 4.553118 3.405833 2.155867 13 H 3.862450 3.388778 2.140771 1.082555 2.153608 14 H 3.386304 2.147644 1.083723 2.145538 3.396888 15 H 2.151279 1.083378 2.150233 3.397162 3.887336 16 H 1.083672 2.151246 3.387572 3.863738 3.402492 17 H 4.086967 4.675658 4.271696 3.093671 2.099356 18 B 5.500601 5.732208 4.903982 3.568416 3.178044 19 H 6.253826 6.659093 5.959653 4.644158 4.035132 20 H 5.372787 5.386051 4.462530 3.277166 3.251341 6 7 8 9 10 6 C 0.000000 7 H 1.085090 0.000000 8 C 2.486941 2.656682 0.000000 9 C 3.886387 4.170058 1.563543 0.000000 10 H 4.509397 4.602160 2.198756 1.086942 0.000000 11 H 4.054549 4.561909 2.208788 1.085899 1.780973 12 H 2.634988 2.396076 1.090035 2.185599 2.316809 13 H 3.386862 4.285906 2.799774 2.752001 3.735349 14 H 3.851653 4.936735 4.704819 5.106335 6.036995 15 H 3.389304 4.282708 5.394122 6.362359 7.184823 16 H 2.143946 2.462382 4.629919 5.999683 6.618689 17 H 2.834387 2.867439 1.122232 2.204434 2.858289 18 B 4.352720 4.599041 2.093930 1.543595 2.263995 19 H 5.018210 5.033596 2.744655 2.380635 2.676215 20 H 4.437437 4.878546 2.672138 2.373894 3.301645 11 12 13 14 15 11 H 0.000000 12 H 2.919221 0.000000 13 H 2.120334 3.765364 0.000000 14 H 4.474009 5.502050 2.455918 0.000000 15 H 6.013674 5.861317 4.281533 2.477702 0.000000 16 H 6.036897 4.683593 4.946107 4.286226 2.482547 17 H 2.992639 1.718649 3.323361 5.136462 5.728085 18 B 2.277206 2.874151 3.187872 5.492004 6.771267 19 H 3.303020 3.196976 4.360654 6.608362 7.706064 20 H 2.706139 3.650383 2.806223 4.911221 6.350233 16 17 18 19 20 16 H 0.000000 17 H 4.859434 0.000000 18 B 6.420067 1.868780 0.000000 19 H 7.075097 2.226076 1.192598 0.000000 20 H 6.331043 2.306426 1.192221 2.060863 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0630317 1.0269498 0.8820986 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.2613667304 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000006 -0.000068 -0.000009 Rot= 1.000000 0.000050 -0.000004 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394878792 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19067981D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 4.33D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-09 4.49D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-12 2.20D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.87D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000813705 -0.000505852 0.000552265 2 6 -0.000272670 -0.000374607 0.000559492 3 6 0.000034051 -0.000050307 -0.000068068 4 6 -0.000300485 0.000238806 -0.000665525 5 6 -0.000705857 0.000171261 -0.000651028 6 6 -0.001117586 -0.000270875 -0.000014557 7 1 -0.000143194 -0.000041379 -0.000000282 8 6 -0.000739229 -0.000240835 -0.001104202 9 6 -0.000470584 0.001247793 0.000273943 10 1 -0.000040756 0.000020121 0.000097655 11 1 -0.000111994 0.000122286 0.000026612 12 1 -0.000039437 -0.000315704 0.000063085 13 1 -0.000011764 0.000041295 -0.000081228 14 1 0.000051094 -0.000000278 -0.000007035 15 1 -0.000002121 -0.000047457 0.000081320 16 1 -0.000087209 -0.000070041 0.000079900 17 1 -0.000118481 -0.000135809 -0.000335789 18 5 0.004037621 0.000169068 0.001066941 19 1 0.000486485 -0.000079459 0.000113572 20 1 0.000365819 0.000121973 0.000012929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037621 RMS 0.000664904 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001198( 1) 3 C 2 0.001466( 2) 1 0.007946( 20) 4 C 3 0.000813( 3) 2 0.007135( 21) 1 0.013436( 38) 0 5 C 4 -0.001332( 4) 3 0.004117( 22) 2 0.006406( 39) 0 6 C 1 0.000667( 5) 2 0.004795( 23) 3 0.005804( 40) 0 7 H 6 0.000001( 6) 1 -0.000293( 24) 2 -0.000074( 41) 0 8 C 5 0.002700( 7) 6 0.005607( 25) 1 0.000512( 42) 0 9 C 8 0.004004( 8) 5 0.000951( 26) 6 -0.005041( 43) 0 10 H 9 -0.000097( 9) 8 0.000087( 27) 5 -0.000030( 44) 0 11 H 9 -0.000023( 10) 8 -0.000273( 28) 5 -0.000177( 45) 0 12 H 8 -0.000054( 11) 5 -0.000083( 29) 6 -0.000592( 46) 0 13 H 4 -0.000051( 12) 5 -0.000131( 30) 6 0.000073( 47) 0 14 H 3 -0.000007( 13) 4 -0.000105( 31) 5 -0.000000( 48) 0 15 H 2 0.000043( 14) 1 0.000142( 32) 6 0.000084( 49) 0 16 H 1 0.000035( 15) 2 -0.000231( 33) 3 -0.000124( 50) 0 17 H 8 -0.000138( 16) 2 0.000305( 34) 3 -0.001130( 51) 0 18 B 9 0.000301( 17) 2 0.013808( 35) 3 0.009016( 52) 0 19 H 18 0.000231( 18) 1 0.000147( 36) 2 -0.000296( 53) 0 20 H 18 0.000063( 19) 19 -0.000823( 37) 1 -0.000205( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013808288 RMS 0.003781263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.78003 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408667 -0.105767 -0.250041 2 6 0 -2.380208 -0.095157 1.140923 3 6 0 -1.156527 -0.097927 1.800053 4 6 0 0.033874 -0.102823 1.077441 5 6 0 0.015409 -0.108818 -0.316635 6 6 0 -1.220581 -0.114120 -0.967077 7 1 0 -1.249858 -0.116765 -2.051776 8 6 0 1.256476 -0.021864 -1.174159 9 6 0 2.630734 -0.442077 -0.557173 10 1 0 3.172374 -1.098925 -1.232995 11 1 0 2.506290 -0.922211 0.408881 12 1 0 1.109849 -0.536576 -2.123812 13 1 0 0.975738 -0.085462 1.610833 14 1 0 -1.124617 -0.090353 2.883283 15 1 0 -3.304671 -0.086659 1.705727 16 1 0 -3.356011 -0.107202 -0.776244 17 1 0 1.308228 1.051307 -1.496444 18 5 0 2.959440 1.065307 -0.605245 19 1 0 3.486732 1.537450 -1.565127 20 1 0 2.600526 1.779383 0.279474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391295 0.000000 3 C 2.402250 1.389912 0.000000 4 C 2.779969 2.414928 1.392569 0.000000 5 C 2.424992 2.804218 2.419488 1.394211 0.000000 6 C 1.387718 2.405983 2.767919 2.398717 1.396701 7 H 2.142244 3.386957 3.853006 3.382331 2.147482 8 C 3.780781 4.311663 3.830705 2.563398 1.511011 9 C 5.059941 5.302209 4.474182 3.087189 2.647423 10 H 5.753311 6.121617 5.379662 4.022501 3.433141 11 H 5.025690 5.009767 4.003877 2.689091 2.718910 12 H 4.009560 4.799358 4.552537 3.404979 2.155613 13 H 3.862313 3.388699 2.140681 1.082551 2.153581 14 H 3.386257 2.147638 1.083726 2.145536 3.396980 15 H 2.151329 1.083379 2.150244 3.397188 3.887591 16 H 1.083675 2.151247 3.387496 3.863611 3.402604 17 H 4.087499 4.677033 4.273482 3.095300 2.099814 18 B 5.505830 5.736516 4.907113 3.571400 3.182638 19 H 6.259820 6.664015 5.963116 4.647138 4.039680 20 H 5.378307 5.391076 4.466755 3.281334 3.256298 6 7 8 9 10 6 C 0.000000 7 H 1.085096 0.000000 8 C 2.487409 2.657240 0.000000 9 C 3.886928 4.171170 1.563917 0.000000 10 H 4.509835 4.603388 2.198679 1.086995 0.000000 11 H 4.054114 4.562042 2.208772 1.085945 1.780632 12 H 2.635794 2.397842 1.090077 2.185493 2.315988 13 H 3.386778 4.285903 2.799828 2.750716 3.733587 14 H 3.851629 4.936718 4.705011 5.105205 6.035320 15 H 3.389405 4.282755 5.394627 6.362081 7.184210 16 H 2.143951 2.462306 4.630405 6.000104 6.619060 17 H 2.834312 2.866459 1.121714 2.204869 2.857961 18 B 4.358274 4.605208 2.098974 1.543556 2.263473 19 H 5.024355 5.040689 2.749248 2.380595 2.675745 20 H 4.442983 4.884215 2.676567 2.373979 3.301398 11 12 13 14 15 11 H 0.000000 12 H 2.917755 0.000000 13 H 2.118355 3.764182 0.000000 14 H 4.471928 5.501177 2.455737 0.000000 15 H 6.012256 5.861380 4.281461 2.477758 0.000000 16 H 6.036169 4.684465 4.945975 4.286203 2.482587 17 H 2.993391 1.718812 3.325352 5.138495 5.729547 18 B 2.276845 2.879768 3.189098 5.494079 6.775449 19 H 3.302712 3.203637 4.361841 6.610797 7.710991 20 H 2.706333 3.655348 2.808932 4.914512 6.355129 16 17 18 19 20 16 H 0.000000 17 H 4.859625 0.000000 18 B 6.425648 1.876415 0.000000 19 H 7.081692 2.233144 1.192614 0.000000 20 H 6.336725 2.313874 1.192247 2.060691 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0626113 1.0262239 0.8814483 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.1898779708 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000004 -0.000068 -0.000008 Rot= 1.000000 0.000049 -0.000004 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.394947220 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19187443D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-09 4.48D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-12 2.21D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.89D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000790922 -0.000501191 0.000536688 2 6 -0.000261557 -0.000378104 0.000543456 3 6 0.000036449 -0.000041716 -0.000066761 4 6 -0.000290469 0.000250852 -0.000648388 5 6 -0.000689626 0.000175123 -0.000633822 6 6 -0.001088172 -0.000258844 -0.000015479 7 1 -0.000139289 -0.000039853 -0.000000349 8 6 -0.000725689 -0.000246312 -0.001075306 9 6 -0.000470909 0.001217468 0.000254489 10 1 -0.000040262 0.000020556 0.000093914 11 1 -0.000109100 0.000119037 0.000024868 12 1 -0.000039716 -0.000306902 0.000062231 13 1 -0.000011194 0.000042660 -0.000079347 14 1 0.000049939 0.000000672 -0.000006918 15 1 -0.000001695 -0.000048635 0.000079108 16 1 -0.000084851 -0.000069681 0.000077874 17 1 -0.000115106 -0.000133177 -0.000326661 18 5 0.003933736 0.000158770 0.001050744 19 1 0.000477574 -0.000078226 0.000113780 20 1 0.000360858 0.000117502 0.000015877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933736 RMS 0.000648675 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001170( 1) 3 C 2 0.001424( 2) 1 0.007731( 20) 4 C 3 0.000781( 3) 2 0.006914( 21) 1 0.013111( 38) 0 5 C 4 -0.001302( 4) 3 0.003977( 22) 2 0.006227( 39) 0 6 C 1 0.000651( 5) 2 0.004673( 23) 3 0.005670( 40) 0 7 H 6 0.000001( 6) 1 -0.000285( 24) 2 -0.000071( 41) 0 8 C 5 0.002619( 7) 6 0.005461( 25) 1 0.000466( 42) 0 9 C 8 0.003898( 8) 5 0.000918( 26) 6 -0.004905( 43) 0 10 H 9 -0.000095( 9) 8 0.000082( 27) 5 -0.000027( 44) 0 11 H 9 -0.000023( 10) 8 -0.000265( 28) 5 -0.000172( 45) 0 12 H 8 -0.000053( 11) 5 -0.000083( 29) 6 -0.000575( 46) 0 13 H 4 -0.000050( 12) 5 -0.000129( 30) 6 0.000076( 47) 0 14 H 3 -0.000007( 13) 4 -0.000102( 31) 5 0.000002( 48) 0 15 H 2 0.000041( 14) 1 0.000138( 32) 6 0.000086( 49) 0 16 H 1 0.000034( 15) 2 -0.000225( 33) 3 -0.000124( 50) 0 17 H 8 -0.000135( 16) 2 0.000298( 34) 3 -0.001099( 51) 0 18 B 9 0.000284( 17) 2 0.013461( 35) 3 0.008847( 52) 0 19 H 18 0.000225( 18) 1 0.000146( 36) 2 -0.000282( 53) 0 20 H 18 0.000064( 19) 19 -0.000807( 37) 1 -0.000208( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013461005 RMS 0.003685705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.81982 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409482 -0.106288 -0.249488 2 6 0 -2.380475 -0.095554 1.141482 3 6 0 -1.156488 -0.097966 1.799984 4 6 0 0.033576 -0.102555 1.076772 5 6 0 0.014696 -0.108633 -0.317288 6 6 0 -1.221703 -0.114384 -0.967094 7 1 0 -1.251568 -0.117252 -2.051782 8 6 0 1.255724 -0.022122 -1.175265 9 6 0 2.630242 -0.440821 -0.556917 10 1 0 3.171879 -1.098670 -1.231852 11 1 0 2.504949 -0.920753 0.409181 12 1 0 1.109347 -0.540365 -2.123083 13 1 0 0.975603 -0.084923 1.609858 14 1 0 -1.124003 -0.090339 2.883199 15 1 0 -3.304691 -0.087271 1.706698 16 1 0 -3.357054 -0.108067 -0.775288 17 1 0 1.306814 1.049673 -1.500457 18 5 0 2.963865 1.065482 -0.604057 19 1 0 3.492616 1.536488 -1.563716 20 1 0 2.604977 1.780819 0.279689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391314 0.000000 3 C 2.402166 1.389884 0.000000 4 C 2.779840 2.414928 1.392590 0.000000 5 C 2.425128 2.804466 2.419634 1.394201 0.000000 6 C 1.387747 2.406076 2.767895 2.398594 1.396769 7 H 2.142230 3.387010 3.852988 3.382256 2.147549 8 C 3.781255 4.312152 3.831009 2.563550 1.511211 9 C 5.060163 5.301986 4.473461 3.086428 2.647423 10 H 5.753386 6.121078 5.378494 4.021310 3.432842 11 H 5.024822 5.008452 4.002179 2.687529 2.718208 12 H 4.010105 4.799386 4.551943 3.404120 2.155354 13 H 3.862179 3.388621 2.140591 1.082547 2.153554 14 H 3.386212 2.147632 1.083728 2.145534 3.397070 15 H 2.151377 1.083380 2.150254 3.397214 3.887841 16 H 1.083679 2.151248 3.387421 3.863486 3.402714 17 H 4.088035 4.678407 4.275260 3.096914 2.100269 18 B 5.511045 5.740809 4.910227 3.574366 3.187221 19 H 6.265834 6.668948 5.966581 4.650118 4.044247 20 H 5.383865 5.396128 4.470990 3.285506 3.261283 6 7 8 9 10 6 C 0.000000 7 H 1.085103 0.000000 8 C 2.487870 2.657790 0.000000 9 C 3.887453 4.172262 1.564277 0.000000 10 H 4.510264 4.604601 2.198592 1.087048 0.000000 11 H 4.053678 4.562168 2.208748 1.085991 1.780292 12 H 2.636583 2.399590 1.090120 2.185384 2.315174 13 H 3.386695 4.285900 2.799879 2.749438 3.731840 14 H 3.851607 4.936702 4.705197 5.104076 6.033654 15 H 3.389504 4.282801 5.395122 6.361790 7.183589 16 H 2.143957 2.462233 4.630884 6.000510 6.619419 17 H 2.834238 2.865483 1.121207 2.205290 2.857620 18 B 4.363813 4.611360 2.104021 1.543528 2.262952 19 H 5.030521 5.047806 2.753878 2.380564 2.675269 20 H 4.448567 4.889925 2.681039 2.374075 3.301150 11 12 13 14 15 11 H 0.000000 12 H 2.916292 0.000000 13 H 2.116397 3.762999 0.000000 14 H 4.469860 5.500294 2.455559 0.000000 15 H 6.010837 5.861420 4.281390 2.477814 0.000000 16 H 6.035437 4.685315 4.945844 4.286181 2.482625 17 H 2.994131 1.718976 3.327321 5.140519 5.731009 18 B 2.276485 2.885380 3.190303 5.496138 6.779618 19 H 3.302399 3.210324 4.363015 6.613228 7.715930 20 H 2.706523 3.660344 2.811619 4.917803 6.360054 16 17 18 19 20 16 H 0.000000 17 H 4.859825 0.000000 18 B 6.431217 1.884038 0.000000 19 H 7.088311 2.240250 1.192631 0.000000 20 H 6.342451 2.321362 1.192273 2.060520 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0621932 1.0255028 0.8808006 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.1189225354 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000003 -0.000068 -0.000008 Rot= 1.000000 0.000049 -0.000004 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395014027 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19296820D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.39D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-09 4.48D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-12 2.22D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000768642 -0.000496516 0.000521492 2 6 -0.000250987 -0.000381029 0.000527803 3 6 0.000038468 -0.000033296 -0.000065419 4 6 -0.000280824 0.000262415 -0.000631397 5 6 -0.000673516 0.000178768 -0.000616831 6 6 -0.001059266 -0.000247455 -0.000016160 7 1 -0.000135456 -0.000038418 -0.000000398 8 6 -0.000712238 -0.000251229 -0.001047266 9 6 -0.000470363 0.001187637 0.000235032 10 1 -0.000039720 0.000021012 0.000090152 11 1 -0.000106222 0.000115755 0.000023084 12 1 -0.000039978 -0.000298339 0.000061364 13 1 -0.000010658 0.000043960 -0.000077471 14 1 0.000048775 0.000001599 -0.000006799 15 1 -0.000001307 -0.000049704 0.000076938 16 1 -0.000082534 -0.000069310 0.000075874 17 1 -0.000111809 -0.000130597 -0.000317789 18 5 0.003831797 0.000148623 0.001035047 19 1 0.000468710 -0.000076939 0.000113992 20 1 0.000355771 0.000113062 0.000018753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831797 RMS 0.000632769 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001141( 1) 3 C 2 0.001384( 2) 1 0.007519( 20) 4 C 3 0.000751( 3) 2 0.006699( 21) 1 0.012791( 38) 0 5 C 4 -0.001272( 4) 3 0.003843( 22) 2 0.006052( 39) 0 6 C 1 0.000635( 5) 2 0.004552( 23) 3 0.005538( 40) 0 7 H 6 0.000001( 6) 1 -0.000278( 24) 2 -0.000069( 41) 0 8 C 5 0.002541( 7) 6 0.005316( 25) 1 0.000423( 42) 0 9 C 8 0.003795( 8) 5 0.000887( 26) 6 -0.004772( 43) 0 10 H 9 -0.000092( 9) 8 0.000077( 27) 5 -0.000025( 44) 0 11 H 9 -0.000024( 10) 8 -0.000258( 28) 5 -0.000167( 45) 0 12 H 8 -0.000052( 11) 5 -0.000084( 29) 6 -0.000560( 46) 0 13 H 4 -0.000048( 12) 5 -0.000126( 30) 6 0.000078( 47) 0 14 H 3 -0.000007( 13) 4 -0.000100( 31) 5 0.000003( 48) 0 15 H 2 0.000040( 14) 1 0.000135( 32) 6 0.000088( 49) 0 16 H 1 0.000033( 15) 2 -0.000219( 33) 3 -0.000123( 50) 0 17 H 8 -0.000133( 16) 2 0.000291( 34) 3 -0.001069( 51) 0 18 B 9 0.000267( 17) 2 0.013119( 35) 3 0.008681( 52) 0 19 H 18 0.000219( 18) 1 0.000146( 36) 2 -0.000269( 53) 0 20 H 18 0.000065( 19) 19 -0.000791( 37) 1 -0.000211( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013118925 RMS 0.003591975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.85962 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410294 -0.106817 -0.248937 2 6 0 -2.380739 -0.095963 1.142039 3 6 0 -1.156445 -0.097998 1.799915 4 6 0 0.033280 -0.102268 1.076105 5 6 0 0.013984 -0.108440 -0.317939 6 6 0 -1.222822 -0.114643 -0.967111 7 1 0 -1.253271 -0.117733 -2.051788 8 6 0 1.254969 -0.022391 -1.176369 9 6 0 2.629739 -0.439567 -0.556675 10 1 0 3.171379 -1.098403 -1.230730 11 1 0 2.503613 -0.919301 0.409465 12 1 0 1.108831 -0.544140 -2.122346 13 1 0 0.975471 -0.084355 1.608883 14 1 0 -1.123389 -0.090313 2.883114 15 1 0 -3.304706 -0.087911 1.707666 16 1 0 -3.358092 -0.108949 -0.774334 17 1 0 1.305408 1.048033 -1.504456 18 5 0 2.968279 1.065650 -0.602858 19 1 0 3.498531 1.535519 -1.562268 20 1 0 2.609472 1.782234 0.279946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391333 0.000000 3 C 2.402084 1.389856 0.000000 4 C 2.779714 2.414927 1.392611 0.000000 5 C 2.425260 2.804708 2.419777 1.394191 0.000000 6 C 1.387776 2.406166 2.767873 2.398474 1.396837 7 H 2.142217 3.387062 3.852971 3.382184 2.147616 8 C 3.781720 4.312632 3.831305 2.563697 1.511407 9 C 5.060371 5.301753 4.472737 3.085667 2.647417 10 H 5.753453 6.120533 5.377330 4.020128 3.432543 11 H 5.023953 5.007139 4.000490 2.685982 2.717511 12 H 4.010629 4.799393 4.551335 3.403256 2.155089 13 H 3.862047 3.388543 2.140502 1.082542 2.153527 14 H 3.386169 2.147627 1.083730 2.145532 3.397158 15 H 2.151424 1.083381 2.150264 3.397238 3.888084 16 H 1.083683 2.151249 3.387348 3.863363 3.402821 17 H 4.088574 4.679780 4.277028 3.098515 2.100720 18 B 5.516247 5.745085 4.913323 3.577313 3.191790 19 H 6.271867 6.673891 5.970047 4.653098 4.048830 20 H 5.389460 5.401207 4.475233 3.289678 3.266293 6 7 8 9 10 6 C 0.000000 7 H 1.085108 0.000000 8 C 2.488322 2.658330 0.000000 9 C 3.887964 4.173333 1.564624 0.000000 10 H 4.510685 4.605798 2.198495 1.087101 0.000000 11 H 4.053240 4.562286 2.208716 1.086038 1.779951 12 H 2.637355 2.401317 1.090162 2.185275 2.314366 13 H 3.386614 4.285898 2.799925 2.748166 3.730107 14 H 3.851586 4.936687 4.705379 5.102949 6.031996 15 H 3.389600 4.282846 5.395608 6.361489 7.182961 16 H 2.143962 2.462162 4.631356 6.000901 6.619766 17 H 2.834167 2.864510 1.120710 2.205696 2.857264 18 B 4.369337 4.617497 2.109071 1.543509 2.262432 19 H 5.036708 5.054948 2.758545 2.380542 2.674788 20 H 4.454186 4.895676 2.685554 2.374182 3.300901 11 12 13 14 15 11 H 0.000000 12 H 2.914830 0.000000 13 H 2.114463 3.761816 0.000000 14 H 4.467807 5.499399 2.455385 0.000000 15 H 6.009418 5.861437 4.281318 2.477867 0.000000 16 H 6.034703 4.686142 4.945715 4.286160 2.482663 17 H 2.994861 1.719140 3.329269 5.142533 5.732472 18 B 2.276125 2.890989 3.191487 5.498181 6.783772 19 H 3.302080 3.217038 4.364174 6.615655 7.720882 20 H 2.706709 3.665371 2.814282 4.921094 6.365008 16 17 18 19 20 16 H 0.000000 17 H 4.860033 0.000000 18 B 6.436774 1.891647 0.000000 19 H 7.094956 2.247393 1.192649 0.000000 20 H 6.348220 2.328889 1.192299 2.060351 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0617772 1.0247863 0.8801553 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.0484894884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000001 -0.000068 -0.000007 Rot= 1.000000 0.000049 -0.000004 -0.000003 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395079242 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19396571D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-09 4.47D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-12 2.23D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.94D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000746858 -0.000491829 0.000506664 2 6 -0.000240930 -0.000383387 0.000512527 3 6 0.000040139 -0.000025038 -0.000064041 4 6 -0.000271526 0.000273486 -0.000614586 5 6 -0.000657540 0.000182185 -0.000600067 6 6 -0.001030864 -0.000236697 -0.000016625 7 1 -0.000131695 -0.000037071 -0.000000432 8 6 -0.000698889 -0.000255597 -0.001020044 9 6 -0.000468999 0.001158287 0.000215601 10 1 -0.000039132 0.000021487 0.000086372 11 1 -0.000103360 0.000112443 0.000021265 12 1 -0.000040220 -0.000290004 0.000060484 13 1 -0.000010155 0.000045193 -0.000075601 14 1 0.000047607 0.000002505 -0.000006675 15 1 -0.000000957 -0.000050665 0.000074810 16 1 -0.000080259 -0.000068930 0.000073902 17 1 -0.000108594 -0.000128067 -0.000309161 18 5 0.003731767 0.000138640 0.001019843 19 1 0.000459893 -0.000075598 0.000114203 20 1 0.000350570 0.000108655 0.000021561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731767 RMS 0.000617179 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001112( 1) 3 C 2 0.001344( 2) 1 0.007311( 20) 4 C 3 0.000723( 3) 2 0.006491( 21) 1 0.012478( 38) 0 5 C 4 -0.001241( 4) 3 0.003715( 22) 2 0.005880( 39) 0 6 C 1 0.000618( 5) 2 0.004432( 23) 3 0.005408( 40) 0 7 H 6 0.000001( 6) 1 -0.000270( 24) 2 -0.000066( 41) 0 8 C 5 0.002465( 7) 6 0.005172( 25) 1 0.000382( 42) 0 9 C 8 0.003694( 8) 5 0.000859( 26) 6 -0.004642( 43) 0 10 H 9 -0.000090( 9) 8 0.000072( 27) 5 -0.000022( 44) 0 11 H 9 -0.000024( 10) 8 -0.000251( 28) 5 -0.000161( 45) 0 12 H 8 -0.000051( 11) 5 -0.000085( 29) 6 -0.000544( 46) 0 13 H 4 -0.000047( 12) 5 -0.000123( 30) 6 0.000080( 47) 0 14 H 3 -0.000006( 13) 4 -0.000098( 31) 5 0.000005( 48) 0 15 H 2 0.000038( 14) 1 0.000132( 32) 6 0.000090( 49) 0 16 H 1 0.000032( 15) 2 -0.000213( 33) 3 -0.000122( 50) 0 17 H 8 -0.000130( 16) 2 0.000284( 34) 3 -0.001039( 51) 0 18 B 9 0.000251( 17) 2 0.012782( 35) 3 0.008519( 52) 0 19 H 18 0.000213( 18) 1 0.000146( 36) 2 -0.000256( 53) 0 20 H 18 0.000066( 19) 19 -0.000774( 37) 1 -0.000213( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012781974 RMS 0.003500049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.89941 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411101 -0.107354 -0.248389 2 6 0 -2.380998 -0.096385 1.142593 3 6 0 -1.156401 -0.098021 1.799846 4 6 0 0.032987 -0.101962 1.075440 5 6 0 0.013271 -0.108238 -0.318588 6 6 0 -1.223938 -0.114898 -0.967130 7 1 0 -1.254967 -0.118209 -2.051795 8 6 0 1.254210 -0.022671 -1.177470 9 6 0 2.629226 -0.438313 -0.556448 10 1 0 3.170874 -1.098123 -1.229629 11 1 0 2.502281 -0.917857 0.409732 12 1 0 1.108298 -0.547899 -2.121603 13 1 0 0.975343 -0.083757 1.607908 14 1 0 -1.122775 -0.090274 2.883028 15 1 0 -3.304717 -0.088579 1.708630 16 1 0 -3.359127 -0.109846 -0.773382 17 1 0 1.304008 1.046385 -1.508442 18 5 0 2.972683 1.065811 -0.601647 19 1 0 3.504477 1.534544 -1.560782 20 1 0 2.614008 1.783626 0.280245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391352 0.000000 3 C 2.402005 1.389828 0.000000 4 C 2.779590 2.414925 1.392631 0.000000 5 C 2.425389 2.804945 2.419917 1.394181 0.000000 6 C 1.387805 2.406255 2.767851 2.398357 1.396903 7 H 2.142204 3.387114 3.852955 3.382113 2.147682 8 C 3.782177 4.313103 3.831596 2.563840 1.511598 9 C 5.060566 5.301509 4.472012 3.084906 2.647404 10 H 5.753512 6.119983 5.376172 4.018957 3.432247 11 H 5.023083 5.005828 3.998812 2.684449 2.716818 12 H 4.011132 4.799378 4.550716 3.402387 2.154820 13 H 3.861916 3.388466 2.140415 1.082538 2.153501 14 H 3.386127 2.147621 1.083732 2.145530 3.397245 15 H 2.151471 1.083381 2.150273 3.397260 3.888322 16 H 1.083686 2.151250 3.387276 3.863242 3.402927 17 H 4.089117 4.681151 4.278789 3.100103 2.101168 18 B 5.521435 5.749345 4.916401 3.580241 3.196347 19 H 6.277919 6.678845 5.973513 4.656077 4.053430 20 H 5.395089 5.406308 4.479482 3.293850 3.271327 6 7 8 9 10 6 C 0.000000 7 H 1.085114 0.000000 8 C 2.488768 2.658861 0.000000 9 C 3.888461 4.174385 1.564959 0.000000 10 H 4.511098 4.606979 2.198390 1.087154 0.000000 11 H 4.052801 4.562397 2.208676 1.086085 1.779611 12 H 2.638110 2.403025 1.090203 2.185164 2.313565 13 H 3.386535 4.285895 2.799969 2.746903 3.728392 14 H 3.851566 4.936673 4.705558 5.101827 6.030351 15 H 3.389694 4.282890 5.396085 6.361177 7.182327 16 H 2.143968 2.462093 4.631821 6.001277 6.620103 17 H 2.834097 2.863541 1.120224 2.206088 2.856893 18 B 4.374846 4.623620 2.114123 1.543501 2.261912 19 H 5.042914 5.062113 2.763249 2.380528 2.674301 20 H 4.459839 4.901465 2.690110 2.374300 3.300650 11 12 13 14 15 11 H 0.000000 12 H 2.913368 0.000000 13 H 2.112555 3.760632 0.000000 14 H 4.465772 5.498495 2.455213 0.000000 15 H 6.008000 5.861430 4.281248 2.477920 0.000000 16 H 6.033966 4.686948 4.945589 4.286139 2.482699 17 H 2.995579 1.719305 3.331197 5.144539 5.733937 18 B 2.275764 2.896594 3.192648 5.500206 6.787912 19 H 3.301756 3.223780 4.365319 6.618077 7.725846 20 H 2.706891 3.670428 2.816918 4.924381 6.369988 16 17 18 19 20 16 H 0.000000 17 H 4.860248 0.000000 18 B 6.442320 1.899245 0.000000 19 H 7.101625 2.254573 1.192667 0.000000 20 H 6.354031 2.336455 1.192325 2.060183 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613634 1.0240744 0.8795124 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.9785681314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000000 -0.000069 -0.000006 Rot= 1.000000 0.000048 -0.000004 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395142897 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19487112D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-09 4.46D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-12 2.24D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.96D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000725559 -0.000487135 0.000492194 2 6 -0.000231356 -0.000385185 0.000497621 3 6 0.000041498 -0.000016934 -0.000062632 4 6 -0.000262554 0.000284061 -0.000597974 5 6 -0.000641712 0.000185366 -0.000583543 6 6 -0.001002967 -0.000226556 -0.000016896 7 1 -0.000128007 -0.000035809 -0.000000450 8 6 -0.000685648 -0.000259430 -0.000993609 9 6 -0.000466868 0.001129407 0.000196226 10 1 -0.000038502 0.000021979 0.000082582 11 1 -0.000100516 0.000109105 0.000019416 12 1 -0.000040441 -0.000281888 0.000059594 13 1 -0.000009680 0.000046361 -0.000073742 14 1 0.000046437 0.000003392 -0.000006548 15 1 -0.000000639 -0.000051519 0.000072724 16 1 -0.000078024 -0.000068539 0.000071958 17 1 -0.000105459 -0.000125582 -0.000300769 18 5 0.003633613 0.000128833 0.001005128 19 1 0.000451121 -0.000074207 0.000114414 20 1 0.000345263 0.000104281 0.000024305 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633613 RMS 0.000601900 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001083( 1) 3 C 2 0.001305( 2) 1 0.007106( 20) 4 C 3 0.000697( 3) 2 0.006288( 21) 1 0.012171( 38) 0 5 C 4 -0.001209( 4) 3 0.003593( 22) 2 0.005713( 39) 0 6 C 1 0.000601( 5) 2 0.004312( 23) 3 0.005280( 40) 0 7 H 6 0.000001( 6) 1 -0.000262( 24) 2 -0.000064( 41) 0 8 C 5 0.002392( 7) 6 0.005028( 25) 1 0.000343( 42) 0 9 C 8 0.003595( 8) 5 0.000832( 26) 6 -0.004514( 43) 0 10 H 9 -0.000087( 9) 8 0.000067( 27) 5 -0.000020( 44) 0 11 H 9 -0.000024( 10) 8 -0.000243( 28) 5 -0.000156( 45) 0 12 H 8 -0.000051( 11) 5 -0.000085( 29) 6 -0.000529( 46) 0 13 H 4 -0.000045( 12) 5 -0.000120( 30) 6 0.000082( 47) 0 14 H 3 -0.000006( 13) 4 -0.000095( 31) 5 0.000006( 48) 0 15 H 2 0.000037( 14) 1 0.000128( 32) 6 0.000091( 49) 0 16 H 1 0.000031( 15) 2 -0.000208( 33) 3 -0.000121( 50) 0 17 H 8 -0.000127( 16) 2 0.000277( 34) 3 -0.001010( 51) 0 18 B 9 0.000235( 17) 2 0.012450( 35) 3 0.008361( 52) 0 19 H 18 0.000207( 18) 1 0.000146( 36) 2 -0.000243( 53) 0 20 H 18 0.000067( 19) 19 -0.000758( 37) 1 -0.000216( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012450080 RMS 0.003409906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.93920 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411905 -0.107899 -0.247844 2 6 0 -2.381253 -0.096819 1.143144 3 6 0 -1.156353 -0.098035 1.799776 4 6 0 0.032697 -0.101637 1.074777 5 6 0 0.012559 -0.108028 -0.319234 6 6 0 -1.225049 -0.115147 -0.967149 7 1 0 -1.256656 -0.118680 -2.051803 8 6 0 1.253447 -0.022962 -1.178569 9 6 0 2.628703 -0.437061 -0.556237 10 1 0 3.170366 -1.097829 -1.228552 11 1 0 2.500954 -0.916423 0.409980 12 1 0 1.107750 -0.551644 -2.120854 13 1 0 0.975218 -0.083129 1.606933 14 1 0 -1.122161 -0.090223 2.882943 15 1 0 -3.304724 -0.089274 1.709590 16 1 0 -3.360157 -0.110761 -0.772432 17 1 0 1.302615 1.044730 -1.512415 18 5 0 2.977077 1.065963 -0.600424 19 1 0 3.510452 1.533564 -1.559257 20 1 0 2.618585 1.784994 0.280587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391370 0.000000 3 C 2.401927 1.389800 0.000000 4 C 2.779468 2.414922 1.392651 0.000000 5 C 2.425515 2.805176 2.420054 1.394171 0.000000 6 C 1.387832 2.406341 2.767830 2.398243 1.396968 7 H 2.142191 3.387164 3.852940 3.382044 2.147746 8 C 3.782627 4.313566 3.831881 2.563979 1.511785 9 C 5.060749 5.301256 4.471285 3.084147 2.647384 10 H 5.753563 6.119431 5.375021 4.017796 3.431954 11 H 5.022213 5.004520 3.997147 2.682932 2.716131 12 H 4.011614 4.799342 4.550084 3.401514 2.154546 13 H 3.861789 3.388389 2.140328 1.082533 2.153475 14 H 3.386086 2.147616 1.083734 2.145528 3.397329 15 H 2.151516 1.083382 2.150281 3.397281 3.888553 16 H 1.083690 2.151251 3.387207 3.863124 3.403030 17 H 4.089664 4.682522 4.280543 3.101679 2.101613 18 B 5.526607 5.753589 4.919461 3.583150 3.200889 19 H 6.283989 6.683809 5.976980 4.659055 4.058046 20 H 5.400751 5.411432 4.483736 3.298019 3.276384 6 7 8 9 10 6 C 0.000000 7 H 1.085120 0.000000 8 C 2.489205 2.659383 0.000000 9 C 3.888944 4.175416 1.565281 0.000000 10 H 4.511504 4.608144 2.198275 1.087207 0.000000 11 H 4.052361 4.562500 2.208628 1.086133 1.779272 12 H 2.638848 2.404712 1.090244 2.185052 2.312770 13 H 3.386458 4.285893 2.800010 2.745649 3.726697 14 H 3.851547 4.936660 4.705732 5.100709 6.028718 15 H 3.389786 4.282934 5.396553 6.360856 7.181689 16 H 2.143973 2.462026 4.632278 6.001638 6.620429 17 H 2.834029 2.862575 1.119748 2.206465 2.856506 18 B 4.380340 4.629728 2.119177 1.543502 2.261393 19 H 5.049140 5.069303 2.767990 2.380523 2.673808 20 H 4.465524 4.907292 2.694706 2.374427 3.300398 11 12 13 14 15 11 H 0.000000 12 H 2.911907 0.000000 13 H 2.110674 3.759450 0.000000 14 H 4.463755 5.497580 2.455045 0.000000 15 H 6.006585 5.861400 4.281177 2.477971 0.000000 16 H 6.033226 4.687730 4.945464 4.286119 2.482733 17 H 2.996288 1.719471 3.333105 5.146536 5.735404 18 B 2.275404 2.902196 3.193788 5.502214 6.792037 19 H 3.301426 3.230551 4.366448 6.620493 7.730821 20 H 2.707070 3.675516 2.819527 4.927664 6.374992 16 17 18 19 20 16 H 0.000000 17 H 4.860472 0.000000 18 B 6.447853 1.906830 0.000000 19 H 7.108317 2.261790 1.192686 0.000000 20 H 6.359882 2.344061 1.192352 2.060017 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0609519 1.0233670 0.8788718 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.9091481834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000001 -0.000069 -0.000006 Rot= 1.000000 0.000047 -0.000004 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395205019 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19568829D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-09 4.45D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 2.25D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.99D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000704736 -0.000482436 0.000478076 2 6 -0.000222231 -0.000386430 0.000483079 3 6 0.000042575 -0.000008978 -0.000061200 4 6 -0.000253890 0.000294134 -0.000581579 5 6 -0.000626041 0.000188300 -0.000567270 6 6 -0.000975577 -0.000217021 -0.000016992 7 1 -0.000124392 -0.000034630 -0.000000455 8 6 -0.000672522 -0.000262740 -0.000967929 9 6 -0.000464021 0.001100989 0.000176936 10 1 -0.000037833 0.000022485 0.000078784 11 1 -0.000097694 0.000105746 0.000017542 12 1 -0.000040639 -0.000273981 0.000058693 13 1 -0.000009233 0.000047462 -0.000071897 14 1 0.000045269 0.000004262 -0.000006418 15 1 -0.000000353 -0.000052269 0.000070680 16 1 -0.000075831 -0.000068139 0.000070045 17 1 -0.000102406 -0.000123140 -0.000292601 18 5 0.003537303 0.000119211 0.000990896 19 1 0.000442392 -0.000072768 0.000114621 20 1 0.000339862 0.000099943 0.000026987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537303 RMS 0.000586928 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001054( 1) 3 C 2 0.001267( 2) 1 0.006904( 20) 4 C 3 0.000673( 3) 2 0.006092( 21) 1 0.011871( 38) 0 5 C 4 -0.001177( 4) 3 0.003476( 22) 2 0.005549( 39) 0 6 C 1 0.000584( 5) 2 0.004193( 23) 3 0.005153( 40) 0 7 H 6 0.000001( 6) 1 -0.000255( 24) 2 -0.000062( 41) 0 8 C 5 0.002321( 7) 6 0.004886( 25) 1 0.000307( 42) 0 9 C 8 0.003499( 8) 5 0.000808( 26) 6 -0.004389( 43) 0 10 H 9 -0.000084( 9) 8 0.000062( 27) 5 -0.000017( 44) 0 11 H 9 -0.000025( 10) 8 -0.000236( 28) 5 -0.000150( 45) 0 12 H 8 -0.000050( 11) 5 -0.000086( 29) 6 -0.000514( 46) 0 13 H 4 -0.000044( 12) 5 -0.000118( 30) 6 0.000084( 47) 0 14 H 3 -0.000006( 13) 4 -0.000093( 31) 5 0.000008( 48) 0 15 H 2 0.000036( 14) 1 0.000125( 32) 6 0.000093( 49) 0 16 H 1 0.000030( 15) 2 -0.000202( 33) 3 -0.000121( 50) 0 17 H 8 -0.000125( 16) 2 0.000271( 34) 3 -0.000983( 51) 0 18 B 9 0.000219( 17) 2 0.012123( 35) 3 0.008205( 52) 0 19 H 18 0.000202( 18) 1 0.000147( 36) 2 -0.000230( 53) 0 20 H 18 0.000068( 19) 19 -0.000742( 37) 1 -0.000218( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012123176 RMS 0.003321527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 3.97899 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412705 -0.108452 -0.247301 2 6 0 -2.381504 -0.097264 1.143692 3 6 0 -1.156304 -0.098041 1.799706 4 6 0 0.032409 -0.101293 1.074116 5 6 0 0.011847 -0.107810 -0.319878 6 6 0 -1.226158 -0.115392 -0.967168 7 1 0 -1.258338 -0.119148 -2.051811 8 6 0 1.252680 -0.023263 -1.179666 9 6 0 2.628170 -0.435810 -0.556044 10 1 0 3.169854 -1.097520 -1.227501 11 1 0 2.499633 -0.914999 0.410209 12 1 0 1.107185 -0.555374 -2.120097 13 1 0 0.975095 -0.082471 1.605960 14 1 0 -1.121548 -0.090159 2.882857 15 1 0 -3.304728 -0.089995 1.710546 16 1 0 -3.361184 -0.111693 -0.771485 17 1 0 1.301229 1.043068 -1.516377 18 5 0 2.981460 1.066107 -0.599188 19 1 0 3.516456 1.532580 -1.557691 20 1 0 2.623200 1.786336 0.280975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391389 0.000000 3 C 2.401852 1.389773 0.000000 4 C 2.779349 2.414919 1.392670 0.000000 5 C 2.425638 2.805401 2.420188 1.394161 0.000000 6 C 1.387858 2.406426 2.767811 2.398131 1.397032 7 H 2.142179 3.387214 3.852926 3.381977 2.147810 8 C 3.783068 4.314019 3.832161 2.564115 1.511969 9 C 5.060920 5.300995 4.470558 3.083391 2.647358 10 H 5.753608 6.118876 5.373880 4.016649 3.431663 11 H 5.021344 5.003217 3.995497 2.681433 2.715448 12 H 4.012073 4.799285 4.549439 3.400637 2.154267 13 H 3.861663 3.388313 2.140243 1.082529 2.153449 14 H 3.386046 2.147611 1.083737 2.145527 3.397412 15 H 2.151560 1.083383 2.150289 3.397301 3.888780 16 H 1.083693 2.151252 3.387138 3.863007 3.403131 17 H 4.090215 4.683892 4.282290 3.103243 2.102055 18 B 5.531765 5.757816 4.922502 3.586038 3.205417 19 H 6.290076 6.688781 5.980445 4.662031 4.062677 20 H 5.406444 5.416576 4.487992 3.302183 3.281460 6 7 8 9 10 6 C 0.000000 7 H 1.085126 0.000000 8 C 2.489634 2.659895 0.000000 9 C 3.889413 4.176427 1.565591 0.000000 10 H 4.511903 4.609293 2.198152 1.087261 0.000000 11 H 4.051920 4.562594 2.208571 1.086181 1.778934 12 H 2.639568 2.406379 1.090285 2.184938 2.311980 13 H 3.386383 4.285890 2.800049 2.744407 3.725023 14 H 3.851529 4.936648 4.705903 5.099598 6.027101 15 H 3.389875 4.282977 5.397013 6.360527 7.181047 16 H 2.143978 2.461961 4.632728 6.001985 6.620745 17 H 2.833962 2.861611 1.119282 2.206829 2.856103 18 B 4.385817 4.635820 2.124232 1.543512 2.260874 19 H 5.055384 5.076516 2.772766 2.380527 2.673310 20 H 4.471240 4.913155 2.699342 2.374565 3.300145 11 12 13 14 15 11 H 0.000000 12 H 2.910445 0.000000 13 H 2.108824 3.758270 0.000000 14 H 4.461759 5.496656 2.454880 0.000000 15 H 6.005174 5.861347 4.281108 2.478021 0.000000 16 H 6.032485 4.688489 4.945342 4.286099 2.482767 17 H 2.996987 1.719636 3.334995 5.148525 5.736872 18 B 2.275043 2.907795 3.194904 5.504204 6.796146 19 H 3.301091 3.237350 4.367562 6.622902 7.735805 20 H 2.707246 3.680633 2.822105 4.930939 6.380018 16 17 18 19 20 16 H 0.000000 17 H 4.860703 0.000000 18 B 6.453373 1.914404 0.000000 19 H 7.115032 2.269044 1.192706 0.000000 20 H 6.365771 2.351708 1.192379 2.059852 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0605424 1.0226641 0.8782336 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8402198815 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000002 -0.000069 -0.000005 Rot= 1.000000 0.000047 -0.000004 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395265639 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19642076D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-09 4.44D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 2.26D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.01D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000684381 -0.000477733 0.000464302 2 6 -0.000213526 -0.000387132 0.000468895 3 6 0.000043401 -0.000001162 -0.000059751 4 6 -0.000245516 0.000303701 -0.000565418 5 6 -0.000610538 0.000190979 -0.000551261 6 6 -0.000948695 -0.000208078 -0.000016934 7 1 -0.000120850 -0.000033532 -0.000000448 8 6 -0.000659518 -0.000265540 -0.000942977 9 6 -0.000460511 0.001073025 0.000157760 10 1 -0.000037130 0.000023002 0.000074985 11 1 -0.000094894 0.000102370 0.000015647 12 1 -0.000040815 -0.000266276 0.000057783 13 1 -0.000008810 0.000048497 -0.000070068 14 1 0.000044105 0.000005115 -0.000006285 15 1 -0.000000094 -0.000052915 0.000068679 16 1 -0.000073679 -0.000067731 0.000068163 17 1 -0.000099436 -0.000120737 -0.000284650 18 5 0.003442805 0.000109786 0.000977145 19 1 0.000433707 -0.000071282 0.000114822 20 1 0.000334374 0.000095642 0.000029611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442805 RMS 0.000572259 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001024( 1) 3 C 2 0.001229( 2) 1 0.006705( 20) 4 C 3 0.000650( 3) 2 0.005902( 21) 1 0.011576( 38) 0 5 C 4 -0.001145( 4) 3 0.003363( 22) 2 0.005388( 39) 0 6 C 1 0.000566( 5) 2 0.004076( 23) 3 0.005028( 40) 0 7 H 6 0.000001( 6) 1 -0.000248( 24) 2 -0.000060( 41) 0 8 C 5 0.002252( 7) 6 0.004746( 25) 1 0.000274( 42) 0 9 C 8 0.003404( 8) 5 0.000785( 26) 6 -0.004266( 43) 0 10 H 9 -0.000082( 9) 8 0.000057( 27) 5 -0.000015( 44) 0 11 H 9 -0.000025( 10) 8 -0.000229( 28) 5 -0.000144( 45) 0 12 H 8 -0.000049( 11) 5 -0.000086( 29) 6 -0.000500( 46) 0 13 H 4 -0.000043( 12) 5 -0.000115( 30) 6 0.000086( 47) 0 14 H 3 -0.000006( 13) 4 -0.000090( 31) 5 0.000009( 48) 0 15 H 2 0.000035( 14) 1 0.000122( 32) 6 0.000094( 49) 0 16 H 1 0.000029( 15) 2 -0.000196( 33) 3 -0.000120( 50) 0 17 H 8 -0.000122( 16) 2 0.000264( 34) 3 -0.000955( 51) 0 18 B 9 0.000203( 17) 2 0.011801( 35) 3 0.008053( 52) 0 19 H 18 0.000196( 18) 1 0.000147( 36) 2 -0.000217( 53) 0 20 H 18 0.000069( 19) 19 -0.000725( 37) 1 -0.000220( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011801194 RMS 0.003234896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.01878 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413501 -0.109013 -0.246761 2 6 0 -2.381751 -0.097721 1.144238 3 6 0 -1.156252 -0.098038 1.799637 4 6 0 0.032124 -0.100929 1.073458 5 6 0 0.011135 -0.107583 -0.320520 6 6 0 -1.227262 -0.115632 -0.967188 7 1 0 -1.260012 -0.119612 -2.051818 8 6 0 1.251909 -0.023576 -1.180762 9 6 0 2.627629 -0.434561 -0.555868 10 1 0 3.169340 -1.097197 -1.226476 11 1 0 2.498318 -0.913587 0.410417 12 1 0 1.106605 -0.559091 -2.119335 13 1 0 0.974975 -0.081782 1.604989 14 1 0 -1.120936 -0.090081 2.882771 15 1 0 -3.304729 -0.090743 1.711498 16 1 0 -3.362206 -0.112643 -0.770540 17 1 0 1.299850 1.041398 -1.520327 18 5 0 2.985832 1.066243 -0.597938 19 1 0 3.522488 1.531593 -1.556084 20 1 0 2.627853 1.787652 0.281408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391407 0.000000 3 C 2.401778 1.389746 0.000000 4 C 2.779231 2.414915 1.392689 0.000000 5 C 2.425758 2.805622 2.420320 1.394151 0.000000 6 C 1.387884 2.406509 2.767792 2.398021 1.397095 7 H 2.142167 3.387263 3.852913 3.381910 2.147873 8 C 3.783502 4.314465 3.832435 2.564248 1.512149 9 C 5.061079 5.300727 4.469833 3.082638 2.647327 10 H 5.753647 6.118320 5.372748 4.015516 3.431377 11 H 5.020476 5.001919 3.993862 2.679953 2.714772 12 H 4.012511 4.799207 4.548783 3.399757 2.153984 13 H 3.861540 3.388238 2.140159 1.082525 2.153424 14 H 3.386008 2.147605 1.083739 2.145525 3.397493 15 H 2.151604 1.083384 2.150296 3.397321 3.889002 16 H 1.083697 2.151253 3.387072 3.862893 3.403230 17 H 4.090769 4.685262 4.284030 3.104796 2.102494 18 B 5.536908 5.762025 4.925523 3.588906 3.209930 19 H 6.296180 6.693761 5.983909 4.665004 4.067323 20 H 5.412167 5.421738 4.492248 3.306341 3.286556 6 7 8 9 10 6 C 0.000000 7 H 1.085132 0.000000 8 C 2.490056 2.660397 0.000000 9 C 3.889870 4.177418 1.565889 0.000000 10 H 4.512295 4.610425 2.198020 1.087314 0.000000 11 H 4.051478 4.562679 2.208507 1.086229 1.778596 12 H 2.640271 2.408023 1.090325 2.184823 2.311197 13 H 3.386309 4.285888 2.800087 2.743177 3.723371 14 H 3.851512 4.936637 4.706072 5.098494 6.025501 15 H 3.389963 4.283019 5.397465 6.360191 7.180404 16 H 2.143983 2.461897 4.633171 6.002319 6.621050 17 H 2.833897 2.860650 1.118826 2.207178 2.855684 18 B 4.391279 4.641897 2.129290 1.543532 2.260355 19 H 5.061647 5.083753 2.777579 2.380539 2.672806 20 H 4.476985 4.919055 2.704017 2.374713 3.299891 11 12 13 14 15 11 H 0.000000 12 H 2.908982 0.000000 13 H 2.107005 3.757091 0.000000 14 H 4.459786 5.495723 2.454718 0.000000 15 H 6.003768 5.861270 4.281039 2.478070 0.000000 16 H 6.031741 4.689225 4.945223 4.286079 2.482800 17 H 2.997676 1.719802 3.336866 5.150507 5.738343 18 B 2.274681 2.913392 3.195996 5.506175 6.800240 19 H 3.300750 3.244180 4.368659 6.625303 7.740798 20 H 2.707418 3.685779 2.824651 4.934206 6.385065 16 17 18 19 20 16 H 0.000000 17 H 4.860941 0.000000 18 B 6.458881 1.921966 0.000000 19 H 7.121769 2.276333 1.192725 0.000000 20 H 6.371697 2.359394 1.192406 2.059689 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0601350 1.0219656 0.8775976 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7717740565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000004 -0.000069 -0.000005 Rot= 1.000000 0.000046 -0.000004 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395324785 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19707171D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-09 4.44D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.89D-12 2.27D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.03D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000664484 -0.000473029 0.000450867 2 6 -0.000205210 -0.000387297 0.000455063 3 6 0.000044008 0.000006519 -0.000058292 4 6 -0.000237414 0.000312759 -0.000549505 5 6 -0.000595213 0.000193396 -0.000535525 6 6 -0.000922322 -0.000199717 -0.000016741 7 1 -0.000117379 -0.000032512 -0.000000432 8 6 -0.000646641 -0.000267847 -0.000918729 9 6 -0.000456387 0.001045512 0.000138725 10 1 -0.000036395 0.000023530 0.000071188 11 1 -0.000092120 0.000098981 0.000013736 12 1 -0.000040968 -0.000258764 0.000056864 13 1 -0.000008409 0.000049465 -0.000068259 14 1 0.000042948 0.000005953 -0.000006151 15 1 0.000000141 -0.000053458 0.000066721 16 1 -0.000071568 -0.000067314 0.000066312 17 1 -0.000096550 -0.000118371 -0.000276908 18 5 0.003350088 0.000100566 0.000963869 19 1 0.000425065 -0.000069753 0.000115017 20 1 0.000328810 0.000091380 0.000032178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350088 RMS 0.000557887 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000995( 1) 3 C 2 0.001193( 2) 1 0.006510( 20) 4 C 3 0.000629( 3) 2 0.005716( 21) 1 0.011288( 38) 0 5 C 4 -0.001112( 4) 3 0.003255( 22) 2 0.005232( 39) 0 6 C 1 0.000549( 5) 2 0.003960( 23) 3 0.004906( 40) 0 7 H 6 0.000001( 6) 1 -0.000240( 24) 2 -0.000058( 41) 0 8 C 5 0.002185( 7) 6 0.004607( 25) 1 0.000243( 42) 0 9 C 8 0.003312( 8) 5 0.000763( 26) 6 -0.004145( 43) 0 10 H 9 -0.000079( 9) 8 0.000052( 27) 5 -0.000012( 44) 0 11 H 9 -0.000026( 10) 8 -0.000221( 28) 5 -0.000139( 45) 0 12 H 8 -0.000048( 11) 5 -0.000087( 29) 6 -0.000486( 46) 0 13 H 4 -0.000041( 12) 5 -0.000112( 30) 6 0.000088( 47) 0 14 H 3 -0.000006( 13) 4 -0.000088( 31) 5 0.000011( 48) 0 15 H 2 0.000033( 14) 1 0.000118( 32) 6 0.000095( 49) 0 16 H 1 0.000028( 15) 2 -0.000191( 33) 3 -0.000119( 50) 0 17 H 8 -0.000120( 16) 2 0.000258( 34) 3 -0.000929( 51) 0 18 B 9 0.000188( 17) 2 0.011484( 35) 3 0.007905( 52) 0 19 H 18 0.000190( 18) 1 0.000148( 36) 2 -0.000205( 53) 0 20 H 18 0.000070( 19) 19 -0.000708( 37) 1 -0.000222( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011484071 RMS 0.003149998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.05857 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414293 -0.109583 -0.246223 2 6 0 -2.381994 -0.098190 1.144780 3 6 0 -1.156199 -0.098025 1.799567 4 6 0 0.031842 -0.100545 1.072802 5 6 0 0.010424 -0.107348 -0.321158 6 6 0 -1.228362 -0.115869 -0.967208 7 1 0 -1.261679 -0.120074 -2.051826 8 6 0 1.251135 -0.023898 -1.181856 9 6 0 2.627080 -0.433314 -0.555710 10 1 0 3.168823 -1.096857 -1.225480 11 1 0 2.497009 -0.912188 0.410602 12 1 0 1.106007 -0.562794 -2.118566 13 1 0 0.974858 -0.081063 1.604018 14 1 0 -1.120326 -0.089989 2.882684 15 1 0 -3.304726 -0.091517 1.712446 16 1 0 -3.363223 -0.113610 -0.769598 17 1 0 1.298476 1.039720 -1.524267 18 5 0 2.990192 1.066370 -0.596675 19 1 0 3.528548 1.530604 -1.554434 20 1 0 2.632542 1.788940 0.281889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391425 0.000000 3 C 2.401707 1.389720 0.000000 4 C 2.779116 2.414910 1.392707 0.000000 5 C 2.425876 2.805838 2.420448 1.394141 0.000000 6 C 1.387909 2.406590 2.767774 2.397914 1.397157 7 H 2.142155 3.387311 3.852900 3.381846 2.147934 8 C 3.783928 4.314902 3.832705 2.564378 1.512325 9 C 5.061228 5.300453 4.469110 3.081890 2.647292 10 H 5.753681 6.117765 5.371628 4.014398 3.431095 11 H 5.019610 5.000629 3.992244 2.678493 2.714101 12 H 4.012927 4.799108 4.548115 3.398873 2.153696 13 H 3.861419 3.388163 2.140077 1.082520 2.153399 14 H 3.385971 2.147600 1.083741 2.145524 3.397573 15 H 2.151647 1.083385 2.150303 3.397339 3.889218 16 H 1.083700 2.151254 3.387006 3.862781 3.403327 17 H 4.091326 4.686632 4.285763 3.106338 2.102930 18 B 5.542034 5.766216 4.928524 3.591752 3.214427 19 H 6.302300 6.698748 5.987370 4.667973 4.071983 20 H 5.417918 5.426916 4.496503 3.310489 3.291668 6 7 8 9 10 6 C 0.000000 7 H 1.085137 0.000000 8 C 2.490469 2.660889 0.000000 9 C 3.890313 4.178388 1.566175 0.000000 10 H 4.512680 4.611541 2.197880 1.087368 0.000000 11 H 4.051035 4.562756 2.208435 1.086277 1.778258 12 H 2.640956 2.409646 1.090365 2.184707 2.310419 13 H 3.386237 4.285886 2.800124 2.741960 3.721745 14 H 3.851495 4.936626 4.706238 5.097399 6.023919 15 H 3.390048 4.283059 5.397909 6.359849 7.179761 16 H 2.143988 2.461836 4.633606 6.002640 6.621347 17 H 2.833834 2.859692 1.118378 2.207514 2.855247 18 B 4.396724 4.647959 2.134348 1.543561 2.259836 19 H 5.067928 5.091012 2.782427 2.380560 2.672296 20 H 4.482759 4.924989 2.708730 2.374872 3.299635 11 12 13 14 15 11 H 0.000000 12 H 2.907517 0.000000 13 H 2.105221 3.755915 0.000000 14 H 4.457837 5.494780 2.454559 0.000000 15 H 6.002369 5.861171 4.280970 2.478117 0.000000 16 H 6.030997 4.689936 4.945105 4.286061 2.482832 17 H 2.998357 1.719967 3.338720 5.152481 5.739815 18 B 2.274319 2.918986 3.197065 5.508127 6.804317 19 H 3.300404 3.251040 4.369739 6.627696 7.745800 20 H 2.707587 3.690955 2.827163 4.937461 6.390130 16 17 18 19 20 16 H 0.000000 17 H 4.861187 0.000000 18 B 6.464374 1.929518 0.000000 19 H 7.128528 2.283658 1.192746 0.000000 20 H 6.377658 2.367121 1.192433 2.059526 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0597295 1.0212715 0.8769637 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7038021978 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000005 -0.000069 -0.000004 Rot= 1.000000 0.000046 -0.000003 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395382484 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19764404D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-09 4.43D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.92D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.05D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000645037 -0.000468326 0.000437765 2 6 -0.000197255 -0.000386936 0.000441576 3 6 0.000044423 0.000014072 -0.000056829 4 6 -0.000229568 0.000321305 -0.000533854 5 6 -0.000580073 0.000195544 -0.000520074 6 6 -0.000896458 -0.000191924 -0.000016431 7 1 -0.000113981 -0.000031568 -0.000000406 8 6 -0.000633898 -0.000269675 -0.000895163 9 6 -0.000451699 0.001018443 0.000119859 10 1 -0.000035631 0.000024067 0.000067399 11 1 -0.000089373 0.000095582 0.000011814 12 1 -0.000041097 -0.000251440 0.000055936 13 1 -0.000008028 0.000050367 -0.000066472 14 1 0.000041800 0.000006779 -0.000006015 15 1 0.000000353 -0.000053900 0.000064805 16 1 -0.000069498 -0.000066888 0.000064494 17 1 -0.000093747 -0.000116039 -0.000269367 18 5 0.003259123 0.000091560 0.000951066 19 1 0.000416466 -0.000068182 0.000115204 20 1 0.000323176 0.000087159 0.000034693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259123 RMS 0.000543810 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000966( 1) 3 C 2 0.001157( 2) 1 0.006319( 20) 4 C 3 0.000609( 3) 2 0.005536( 21) 1 0.011005( 38) 0 5 C 4 -0.001080( 4) 3 0.003151( 22) 2 0.005079( 39) 0 6 C 1 0.000531( 5) 2 0.003846( 23) 3 0.004785( 40) 0 7 H 6 0.000001( 6) 1 -0.000234( 24) 2 -0.000056( 41) 0 8 C 5 0.002120( 7) 6 0.004470( 25) 1 0.000214( 42) 0 9 C 8 0.003222( 8) 5 0.000743( 26) 6 -0.004027( 43) 0 10 H 9 -0.000076( 9) 8 0.000048( 27) 5 -0.000009( 44) 0 11 H 9 -0.000026( 10) 8 -0.000214( 28) 5 -0.000133( 45) 0 12 H 8 -0.000047( 11) 5 -0.000087( 29) 6 -0.000472( 46) 0 13 H 4 -0.000040( 12) 5 -0.000109( 30) 6 0.000089( 47) 0 14 H 3 -0.000006( 13) 4 -0.000086( 31) 5 0.000012( 48) 0 15 H 2 0.000032( 14) 1 0.000115( 32) 6 0.000095( 49) 0 16 H 1 0.000028( 15) 2 -0.000186( 33) 3 -0.000119( 50) 0 17 H 8 -0.000118( 16) 2 0.000252( 34) 3 -0.000903( 51) 0 18 B 9 0.000173( 17) 2 0.011172( 35) 3 0.007759( 52) 0 19 H 18 0.000185( 18) 1 0.000149( 36) 2 -0.000192( 53) 0 20 H 18 0.000070( 19) 19 -0.000692( 37) 1 -0.000224( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011171743 RMS 0.003066817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.09836 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415082 -0.110161 -0.245688 2 6 0 -2.382234 -0.098670 1.145320 3 6 0 -1.156143 -0.098003 1.799497 4 6 0 0.031562 -0.100141 1.072149 5 6 0 0.009714 -0.107105 -0.321793 6 6 0 -1.229459 -0.116103 -0.967229 7 1 0 -1.263339 -0.120534 -2.051833 8 6 0 1.250356 -0.024231 -1.182949 9 6 0 2.626522 -0.432068 -0.555572 10 1 0 3.168305 -1.096501 -1.224516 11 1 0 2.495709 -0.910804 0.410763 12 1 0 1.105393 -0.566484 -2.117791 13 1 0 0.974743 -0.080313 1.603050 14 1 0 -1.119717 -0.089883 2.882597 15 1 0 -3.304721 -0.092316 1.713390 16 1 0 -3.364236 -0.114595 -0.768660 17 1 0 1.297109 1.038035 -1.528196 18 5 0 2.994540 1.066488 -0.595397 19 1 0 3.534633 1.529613 -1.552740 20 1 0 2.637265 1.790198 0.282419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391443 0.000000 3 C 2.401637 1.389693 0.000000 4 C 2.779003 2.414905 1.392725 0.000000 5 C 2.425992 2.806049 2.420575 1.394131 0.000000 6 C 1.387933 2.406669 2.767756 2.397809 1.397218 7 H 2.142144 3.387358 3.852888 3.381782 2.147995 8 C 3.784346 4.315332 3.832971 2.564506 1.512498 9 C 5.061366 5.300173 4.468390 3.081148 2.647251 10 H 5.753710 6.117211 5.370522 4.013298 3.430818 11 H 5.018747 4.999346 3.990645 2.677056 2.713437 12 H 4.013321 4.798988 4.547436 3.397986 2.153404 13 H 3.861300 3.388090 2.139996 1.082516 2.153374 14 H 3.385935 2.147594 1.083743 2.145523 3.397651 15 H 2.151688 1.083386 2.150310 3.397356 3.889430 16 H 1.083703 2.151255 3.386942 3.862671 3.403423 17 H 4.091887 4.688001 4.287490 3.107869 2.103363 18 B 5.547144 5.770389 4.931504 3.594576 3.218907 19 H 6.308435 6.703742 5.990828 4.670937 4.076657 20 H 5.423696 5.432108 4.500753 3.314627 3.296795 6 7 8 9 10 6 C 0.000000 7 H 1.085143 0.000000 8 C 2.490875 2.661371 0.000000 9 C 3.890744 4.179339 1.566450 0.000000 10 H 4.513059 4.612639 2.197731 1.087421 0.000000 11 H 4.050591 4.562822 2.208356 1.086326 1.777922 12 H 2.641623 2.411247 1.090405 2.184589 2.309646 13 H 3.386166 4.285884 2.800160 2.740758 3.720145 14 H 3.851479 4.936616 4.706402 5.096313 6.022357 15 H 3.390132 4.283100 5.398346 6.359502 7.179118 16 H 2.143993 2.461776 4.634033 6.002948 6.621634 17 H 2.833772 2.858736 1.117940 2.207836 2.854792 18 B 4.402152 4.654005 2.139407 1.543598 2.259316 19 H 5.074227 5.098295 2.787310 2.380589 2.671780 20 H 4.488559 4.930958 2.713480 2.375040 3.299377 11 12 13 14 15 11 H 0.000000 12 H 2.906049 0.000000 13 H 2.103473 3.754742 0.000000 14 H 4.455915 5.493828 2.454403 0.000000 15 H 6.000978 5.861048 4.280903 2.478164 0.000000 16 H 6.030252 4.690623 4.944990 4.286042 2.482863 17 H 2.999029 1.720133 3.340557 5.154449 5.741290 18 B 2.273956 2.924579 3.198109 5.510058 6.808378 19 H 3.300053 3.257931 4.370802 6.630080 7.750808 20 H 2.707753 3.696159 2.829639 4.940703 6.395212 16 17 18 19 20 16 H 0.000000 17 H 4.861439 0.000000 18 B 6.469854 1.937058 0.000000 19 H 7.135306 2.291018 1.192767 0.000000 20 H 6.383653 2.374888 1.192460 2.059365 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0593258 1.0205818 0.8763321 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6362965132 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000006 -0.000069 -0.000004 Rot= 1.000000 0.000045 -0.000003 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395438765 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19814044D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-09 4.43D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.07D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000626030 -0.000463623 0.000424991 2 6 -0.000189633 -0.000386058 0.000428430 3 6 0.000044675 0.000021500 -0.000055368 4 6 -0.000221960 0.000329338 -0.000518479 5 6 -0.000565128 0.000197419 -0.000504917 6 6 -0.000871103 -0.000184688 -0.000016019 7 1 -0.000110656 -0.000030697 -0.000000373 8 6 -0.000621294 -0.000271042 -0.000872256 9 6 -0.000446494 0.000991816 0.000101186 10 1 -0.000034841 0.000024611 0.000063622 11 1 -0.000086656 0.000092178 0.000009883 12 1 -0.000041202 -0.000244295 0.000055001 13 1 -0.000007665 0.000051202 -0.000064710 14 1 0.000040665 0.000007592 -0.000005880 15 1 0.000000547 -0.000054243 0.000062931 16 1 -0.000067470 -0.000066454 0.000062710 17 1 -0.000091027 -0.000113740 -0.000262021 18 5 0.003169880 0.000082776 0.000938731 19 1 0.000407911 -0.000066572 0.000115382 20 1 0.000317482 0.000082981 0.000037155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169880 RMS 0.000530023 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000937( 1) 3 C 2 0.001123( 2) 1 0.006131( 20) 4 C 3 0.000590( 3) 2 0.005361( 21) 1 0.010729( 38) 0 5 C 4 -0.001047( 4) 3 0.003051( 22) 2 0.004930( 39) 0 6 C 1 0.000513( 5) 2 0.003733( 23) 3 0.004666( 40) 0 7 H 6 0.000001( 6) 1 -0.000227( 24) 2 -0.000055( 41) 0 8 C 5 0.002056( 7) 6 0.004336( 25) 1 0.000187( 42) 0 9 C 8 0.003134( 8) 5 0.000723( 26) 6 -0.003912( 43) 0 10 H 9 -0.000074( 9) 8 0.000043( 27) 5 -0.000006( 44) 0 11 H 9 -0.000027( 10) 8 -0.000207( 28) 5 -0.000127( 45) 0 12 H 8 -0.000046( 11) 5 -0.000087( 29) 6 -0.000459( 46) 0 13 H 4 -0.000039( 12) 5 -0.000107( 30) 6 0.000091( 47) 0 14 H 3 -0.000006( 13) 4 -0.000083( 31) 5 0.000014( 48) 0 15 H 2 0.000031( 14) 1 0.000112( 32) 6 0.000096( 49) 0 16 H 1 0.000027( 15) 2 -0.000180( 33) 3 -0.000118( 50) 0 17 H 8 -0.000115( 16) 2 0.000246( 34) 3 -0.000878( 51) 0 18 B 9 0.000159( 17) 2 0.010864( 35) 3 0.007617( 52) 0 19 H 18 0.000179( 18) 1 0.000150( 36) 2 -0.000180( 53) 0 20 H 18 0.000071( 19) 19 -0.000675( 37) 1 -0.000225( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010864150 RMS 0.002985339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.13815 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415866 -0.110748 -0.245155 2 6 0 -2.382471 -0.099160 1.145856 3 6 0 -1.156086 -0.097971 1.799428 4 6 0 0.031284 -0.099717 1.071499 5 6 0 0.009005 -0.106853 -0.322426 6 6 0 -1.230551 -0.116334 -0.967249 7 1 0 -1.264990 -0.120993 -2.051840 8 6 0 1.249574 -0.024574 -1.184041 9 6 0 2.625958 -0.430825 -0.555454 10 1 0 3.167786 -1.096128 -1.223583 11 1 0 2.494416 -0.909437 0.410899 12 1 0 1.104762 -0.570160 -2.117011 13 1 0 0.974631 -0.079531 1.602083 14 1 0 -1.119109 -0.089761 2.882511 15 1 0 -3.304712 -0.093139 1.714330 16 1 0 -3.365244 -0.115598 -0.767724 17 1 0 1.295748 1.036342 -1.532115 18 5 0 2.998876 1.066598 -0.594103 19 1 0 3.540744 1.528623 -1.551001 20 1 0 2.642022 1.791426 0.282999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391461 0.000000 3 C 2.401568 1.389668 0.000000 4 C 2.778893 2.414900 1.392742 0.000000 5 C 2.426105 2.806255 2.420698 1.394121 0.000000 6 C 1.387956 2.406746 2.767739 2.397706 1.397278 7 H 2.142132 3.387404 3.852876 3.381720 2.148054 8 C 3.784757 4.315754 3.833233 2.564632 1.512667 9 C 5.061494 5.299889 4.467675 3.080413 2.647207 10 H 5.753735 6.116661 5.369431 4.012217 3.430546 11 H 5.017886 4.998073 3.989067 2.675641 2.712780 12 H 4.013692 4.798847 4.546745 3.397097 2.153108 13 H 3.861184 3.388018 2.139916 1.082512 2.153350 14 H 3.385899 2.147589 1.083745 2.145522 3.397727 15 H 2.151729 1.083387 2.150316 3.397373 3.889638 16 H 1.083706 2.151256 3.386880 3.862564 3.403516 17 H 4.092452 4.689370 4.289211 3.109390 2.103794 18 B 5.552237 5.774542 4.934462 3.597377 3.223371 19 H 6.314584 6.708740 5.994280 4.673896 4.081343 20 H 5.429498 5.437312 4.504997 3.318751 3.301936 6 7 8 9 10 6 C 0.000000 7 H 1.085148 0.000000 8 C 2.491272 2.661843 0.000000 9 C 3.891162 4.180269 1.566714 0.000000 10 H 4.513432 4.613719 2.197574 1.087475 0.000000 11 H 4.050146 4.562879 2.208268 1.086376 1.777587 12 H 2.642271 2.412825 1.090444 2.184470 2.308879 13 H 3.386097 4.285882 2.800197 2.739572 3.718573 14 H 3.851464 4.936606 4.706565 5.095239 6.020818 15 H 3.390213 4.283139 5.398775 6.359151 7.178478 16 H 2.143998 2.461717 4.634453 6.003243 6.621913 17 H 2.833712 2.857782 1.117510 2.208144 2.854320 18 B 4.407563 4.660035 2.144467 1.543644 2.258796 19 H 5.080541 5.105600 2.792228 2.380626 2.671257 20 H 4.494384 4.936959 2.718266 2.375218 3.299119 11 12 13 14 15 11 H 0.000000 12 H 2.904579 0.000000 13 H 2.101763 3.753573 0.000000 14 H 4.454020 5.492868 2.454251 0.000000 15 H 5.999597 5.860903 4.280837 2.478209 0.000000 16 H 6.029507 4.691285 4.944877 4.286024 2.482893 17 H 2.999693 1.720298 3.342377 5.156410 5.742766 18 B 2.273592 2.930169 3.199127 5.511969 6.812420 19 H 3.299695 3.264853 4.371846 6.632452 7.755821 20 H 2.707915 3.701392 2.832076 4.943929 6.400308 16 17 18 19 20 16 H 0.000000 17 H 4.861698 0.000000 18 B 6.475319 1.944589 0.000000 19 H 7.142104 2.298413 1.192788 0.000000 20 H 6.389679 2.382697 1.192488 2.059205 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0589235 1.0198963 0.8757026 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5692499882 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000007 -0.000069 -0.000003 Rot= 1.000000 0.000045 -0.000003 -0.000002 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395493656 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19856327D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.63D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-09 4.42D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 2.29D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.10D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000607456 -0.000458923 0.000412539 2 6 -0.000182317 -0.000384673 0.000415618 3 6 0.000044790 0.000028809 -0.000053915 4 6 -0.000214575 0.000336857 -0.000503393 5 6 -0.000550384 0.000199014 -0.000490063 6 6 -0.000846258 -0.000177995 -0.000015521 7 1 -0.000107402 -0.000029898 -0.000000333 8 6 -0.000608835 -0.000271965 -0.000849991 9 6 -0.000440820 0.000965628 0.000082733 10 1 -0.000034029 0.000025161 0.000059862 11 1 -0.000083972 0.000088773 0.000007948 12 1 -0.000041282 -0.000237325 0.000054059 13 1 -0.000007318 0.000051972 -0.000062975 14 1 0.000039543 0.000008394 -0.000005744 15 1 0.000000723 -0.000054489 0.000061100 16 1 -0.000065483 -0.000066011 0.000060960 17 1 -0.000088389 -0.000111471 -0.000254863 18 5 0.003082330 0.000074221 0.000926860 19 1 0.000399401 -0.000064925 0.000115551 20 1 0.000311734 0.000078847 0.000039569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082330 RMS 0.000516522 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000908( 1) 3 C 2 0.001089( 2) 1 0.005946( 20) 4 C 3 0.000572( 3) 2 0.005190( 21) 1 0.010459( 38) 0 5 C 4 -0.001015( 4) 3 0.002954( 22) 2 0.004785( 39) 0 6 C 1 0.000496( 5) 2 0.003622( 23) 3 0.004549( 40) 0 7 H 6 0.000001( 6) 1 -0.000220( 24) 2 -0.000053( 41) 0 8 C 5 0.001995( 7) 6 0.004203( 25) 1 0.000163( 42) 0 9 C 8 0.003048( 8) 5 0.000705( 26) 6 -0.003799( 43) 0 10 H 9 -0.000071( 9) 8 0.000038( 27) 5 -0.000004( 44) 0 11 H 9 -0.000027( 10) 8 -0.000200( 28) 5 -0.000122( 45) 0 12 H 8 -0.000045( 11) 5 -0.000088( 29) 6 -0.000446( 46) 0 13 H 4 -0.000038( 12) 5 -0.000104( 30) 6 0.000092( 47) 0 14 H 3 -0.000005( 13) 4 -0.000081( 31) 5 0.000015( 48) 0 15 H 2 0.000030( 14) 1 0.000109( 32) 6 0.000096( 49) 0 16 H 1 0.000026( 15) 2 -0.000175( 33) 3 -0.000117( 50) 0 17 H 8 -0.000113( 16) 2 0.000240( 34) 3 -0.000854( 51) 0 18 B 9 0.000145( 17) 2 0.010561( 35) 3 0.007477( 52) 0 19 H 18 0.000174( 18) 1 0.000151( 36) 2 -0.000168( 53) 0 20 H 18 0.000072( 19) 19 -0.000658( 37) 1 -0.000226( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010561232 RMS 0.002905551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.17795 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416647 -0.111344 -0.244625 2 6 0 -2.382704 -0.099661 1.146390 3 6 0 -1.156028 -0.097929 1.799359 4 6 0 0.031009 -0.099273 1.070852 5 6 0 0.008296 -0.106592 -0.323055 6 6 0 -1.231639 -0.116562 -0.967269 7 1 0 -1.266634 -0.121451 -2.051847 8 6 0 1.248788 -0.024926 -1.185132 9 6 0 2.625387 -0.429584 -0.555357 10 1 0 3.167266 -1.095736 -1.222685 11 1 0 2.493132 -0.908088 0.411009 12 1 0 1.104114 -0.573823 -2.116225 13 1 0 0.974522 -0.078719 1.601119 14 1 0 -1.118504 -0.089625 2.882424 15 1 0 -3.304701 -0.093987 1.715265 16 1 0 -3.366248 -0.116620 -0.766791 17 1 0 1.294393 1.034641 -1.536024 18 5 0 3.003199 1.066698 -0.592792 19 1 0 3.546878 1.527633 -1.549216 20 1 0 2.646810 1.792620 0.283631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391479 0.000000 3 C 2.401501 1.389642 0.000000 4 C 2.778784 2.414895 1.392760 0.000000 5 C 2.426216 2.806457 2.420819 1.394112 0.000000 6 C 1.387978 2.406822 2.767723 2.397606 1.397337 7 H 2.142121 3.387449 3.852865 3.381659 2.148113 8 C 3.785160 4.316169 3.833491 2.564757 1.512834 9 C 5.061614 5.299601 4.466965 3.079685 2.647159 10 H 5.753757 6.116114 5.368356 4.011155 3.430281 11 H 5.017029 4.996810 3.987510 2.674252 2.712130 12 H 4.014041 4.798686 4.546043 3.396205 2.152807 13 H 3.861070 3.387946 2.139839 1.082507 2.153327 14 H 3.385865 2.147584 1.083747 2.145522 3.397802 15 H 2.151770 1.083388 2.150322 3.397389 3.889841 16 H 1.083710 2.151257 3.386819 3.862458 3.403608 17 H 4.093019 4.690738 4.290926 3.110900 2.104222 18 B 5.557313 5.778676 4.937399 3.600155 3.227818 19 H 6.320746 6.713741 5.997727 4.676849 4.086040 20 H 5.435322 5.442526 4.509233 3.322859 3.307088 6 7 8 9 10 6 C 0.000000 7 H 1.085154 0.000000 8 C 2.491662 2.662303 0.000000 9 C 3.891568 4.181178 1.566968 0.000000 10 H 4.513800 4.614782 2.197408 1.087529 0.000000 11 H 4.049701 4.562926 2.208174 1.086426 1.777252 12 H 2.642902 2.414379 1.090483 2.184350 2.308117 13 H 3.386029 4.285880 2.800234 2.738403 3.717032 14 H 3.851449 4.936596 4.706726 5.094176 6.019302 15 H 3.390293 4.283177 5.399198 6.358797 7.177842 16 H 2.144002 2.461660 4.634865 6.003527 6.622183 17 H 2.833652 2.856831 1.117088 2.208439 2.853829 18 B 4.412956 4.666049 2.149527 1.543697 2.258275 19 H 5.086872 5.112926 2.797180 2.380671 2.670729 20 H 4.500232 4.942992 2.723087 2.375405 3.298859 11 12 13 14 15 11 H 0.000000 12 H 2.903104 0.000000 13 H 2.100093 3.752408 0.000000 14 H 4.452155 5.491900 2.454102 0.000000 15 H 5.998225 5.860734 4.280772 2.478253 0.000000 16 H 6.028761 4.691922 4.944766 4.286006 2.482923 17 H 3.000350 1.720463 3.344182 5.158364 5.744245 18 B 2.273227 2.935759 3.200118 5.513859 6.816444 19 H 3.299333 3.271806 4.372870 6.634813 7.760839 20 H 2.708074 3.706653 2.834472 4.947136 6.405415 16 17 18 19 20 16 H 0.000000 17 H 4.861964 0.000000 18 B 6.480769 1.952109 0.000000 19 H 7.148921 2.305842 1.192810 0.000000 20 H 6.395737 2.390546 1.192516 2.059046 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585224 1.0192153 0.8750753 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5026564428 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000009 -0.000070 -0.000003 Rot= 1.000000 0.000044 -0.000003 -0.000001 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395547183 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19891476D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.69D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 4.42D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.99D-12 2.30D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.12D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000589306 -0.000454225 0.000400405 2 6 -0.000175282 -0.000382792 0.000403136 3 6 0.000044793 0.000036001 -0.000052475 4 6 -0.000207397 0.000343863 -0.000488608 5 6 -0.000535848 0.000200327 -0.000475522 6 6 -0.000821923 -0.000171833 -0.000014952 7 1 -0.000104221 -0.000029167 -0.000000288 8 6 -0.000596527 -0.000272462 -0.000828351 9 6 -0.000434723 0.000939876 0.000064524 10 1 -0.000033196 0.000025715 0.000056123 11 1 -0.000081322 0.000085369 0.000006013 12 1 -0.000041337 -0.000230524 0.000053109 13 1 -0.000006985 0.000052676 -0.000061269 14 1 0.000038439 0.000009186 -0.000005609 15 1 0.000000885 -0.000054639 0.000059312 16 1 -0.000063537 -0.000065561 0.000059244 17 1 -0.000085834 -0.000109231 -0.000247887 18 5 0.002996444 0.000065903 0.000915451 19 1 0.000390936 -0.000063243 0.000115708 20 1 0.000305940 0.000074761 0.000041935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996444 RMS 0.000503305 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000879( 1) 3 C 2 0.001055( 2) 1 0.005765( 20) 4 C 3 0.000555( 3) 2 0.005024( 21) 1 0.010196( 38) 0 5 C 4 -0.000983( 4) 3 0.002860( 22) 2 0.004643( 39) 0 6 C 1 0.000479( 5) 2 0.003513( 23) 3 0.004434( 40) 0 7 H 6 0.000000( 6) 1 -0.000214( 24) 2 -0.000052( 41) 0 8 C 5 0.001935( 7) 6 0.004073( 25) 1 0.000141( 42) 0 9 C 8 0.002963( 8) 5 0.000688( 26) 6 -0.003688( 43) 0 10 H 9 -0.000068( 9) 8 0.000033( 27) 5 -0.000001( 44) 0 11 H 9 -0.000028( 10) 8 -0.000193( 28) 5 -0.000116( 45) 0 12 H 8 -0.000045( 11) 5 -0.000088( 29) 6 -0.000433( 46) 0 13 H 4 -0.000037( 12) 5 -0.000101( 30) 6 0.000093( 47) 0 14 H 3 -0.000005( 13) 4 -0.000079( 31) 5 0.000017( 48) 0 15 H 2 0.000029( 14) 1 0.000106( 32) 6 0.000097( 49) 0 16 H 1 0.000025( 15) 2 -0.000170( 33) 3 -0.000116( 50) 0 17 H 8 -0.000111( 16) 2 0.000234( 34) 3 -0.000830( 51) 0 18 B 9 0.000131( 17) 2 0.010263( 35) 3 0.007341( 52) 0 19 H 18 0.000168( 18) 1 0.000153( 36) 2 -0.000155( 53) 0 20 H 18 0.000072( 19) 19 -0.000642( 37) 1 -0.000228( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010262930 RMS 0.002827440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.21774 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417423 -0.111948 -0.244097 2 6 0 -2.382934 -0.100171 1.146922 3 6 0 -1.155968 -0.097876 1.799289 4 6 0 0.030736 -0.098809 1.070208 5 6 0 0.007589 -0.106324 -0.323682 6 6 0 -1.232722 -0.116788 -0.967288 7 1 0 -1.268270 -0.121911 -2.051853 8 6 0 1.247998 -0.025288 -1.186223 9 6 0 2.624810 -0.428345 -0.555282 10 1 0 3.166747 -1.095326 -1.221823 11 1 0 2.491856 -0.906758 0.411090 12 1 0 1.103448 -0.577473 -2.115434 13 1 0 0.974414 -0.077874 1.600157 14 1 0 -1.117900 -0.089472 2.882337 15 1 0 -3.304687 -0.094858 1.716197 16 1 0 -3.367246 -0.117661 -0.765861 17 1 0 1.293043 1.032932 -1.539923 18 5 0 3.007508 1.066789 -0.591464 19 1 0 3.553036 1.526645 -1.547382 20 1 0 2.651628 1.793781 0.284316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391496 0.000000 3 C 2.401436 1.389617 0.000000 4 C 2.778678 2.414889 1.392777 0.000000 5 C 2.426325 2.806655 2.420938 1.394102 0.000000 6 C 1.388000 2.406895 2.767707 2.397507 1.397395 7 H 2.142109 3.387492 3.852854 3.381599 2.148170 8 C 3.785555 4.316577 3.833745 2.564880 1.512997 9 C 5.061724 5.299310 4.466262 3.078966 2.647108 10 H 5.753775 6.115574 5.367298 4.010114 3.430023 11 H 5.016176 4.995559 3.985977 2.672889 2.711488 12 H 4.014368 4.798504 4.545331 3.395312 2.152502 13 H 3.860958 3.387877 2.139762 1.082503 2.153303 14 H 3.385832 2.147578 1.083749 2.145521 3.397876 15 H 2.151809 1.083389 2.150327 3.397405 3.890040 16 H 1.083713 2.151259 3.386759 3.862355 3.403699 17 H 4.093590 4.692107 4.292636 3.112401 2.104647 18 B 5.562371 5.782789 4.940312 3.602908 3.232246 19 H 6.326920 6.718746 6.001166 4.679794 4.090748 20 H 5.441168 5.447748 4.513457 3.326950 3.312250 6 7 8 9 10 6 C 0.000000 7 H 1.085159 0.000000 8 C 2.492043 2.662753 0.000000 9 C 3.891962 4.182068 1.567211 0.000000 10 H 4.514161 4.615826 2.197235 1.087583 0.000000 11 H 4.049255 4.562961 2.208071 1.086476 1.776919 12 H 2.643513 2.415910 1.090521 2.184228 2.307360 13 H 3.385963 4.285877 2.800272 2.737252 3.715522 14 H 3.851434 4.936587 4.706885 5.093126 6.017812 15 H 3.390370 4.283214 5.399613 6.358440 7.177210 16 H 2.144006 2.461604 4.635269 6.003799 6.622446 17 H 2.833594 2.855881 1.116674 2.208721 2.853320 18 B 4.418331 4.672046 2.154587 1.543759 2.257753 19 H 5.093217 5.120275 2.802165 2.380725 2.670194 20 H 4.506103 4.949056 2.727943 2.375602 3.298597 11 12 13 14 15 11 H 0.000000 12 H 2.901625 0.000000 13 H 2.098466 3.751248 0.000000 14 H 4.450321 5.490924 2.453956 0.000000 15 H 5.996866 5.860543 4.280708 2.478295 0.000000 16 H 6.028015 4.692534 4.944658 4.285989 2.482951 17 H 3.001000 1.720628 3.345971 5.160312 5.745724 18 B 2.272861 2.941347 3.201082 5.515725 6.820449 19 H 3.298964 3.278792 4.373874 6.637159 7.765860 20 H 2.708230 3.711941 2.836825 4.950322 6.410532 16 17 18 19 20 16 H 0.000000 17 H 4.862235 0.000000 18 B 6.486203 1.959620 0.000000 19 H 7.155754 2.313304 1.192832 0.000000 20 H 6.401822 2.398436 1.192544 2.058887 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0581222 1.0185386 0.8744501 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4365105893 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000010 -0.000070 -0.000002 Rot= 1.000000 0.000043 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395599374 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19919688D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-09 4.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 2.31D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.14D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000571573 -0.000449530 0.000388585 2 6 -0.000168504 -0.000380425 0.000390980 3 6 0.000044710 0.000043082 -0.000051054 4 6 -0.000200412 0.000350357 -0.000474134 5 6 -0.000521526 0.000201356 -0.000461301 6 6 -0.000798096 -0.000166189 -0.000014324 7 1 -0.000101111 -0.000028504 -0.000000240 8 6 -0.000584374 -0.000272553 -0.000807321 9 6 -0.000428246 0.000914559 0.000046582 10 1 -0.000032345 0.000026273 0.000052410 11 1 -0.000078709 0.000081970 0.000004081 12 1 -0.000041368 -0.000223885 0.000052152 13 1 -0.000006664 0.000053316 -0.000059594 14 1 0.000037354 0.000009969 -0.000005474 15 1 0.000001034 -0.000054695 0.000057567 16 1 -0.000061633 -0.000065102 0.000057565 17 1 -0.000083359 -0.000107019 -0.000241088 18 5 0.002912195 0.000057828 0.000904498 19 1 0.000382518 -0.000061530 0.000115855 20 1 0.000300107 0.000070723 0.000044256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912195 RMS 0.000490367 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000851( 1) 3 C 2 0.001023( 2) 1 0.005588( 20) 4 C 3 0.000539( 3) 2 0.004862( 21) 1 0.009938( 38) 0 5 C 4 -0.000951( 4) 3 0.002770( 22) 2 0.004506( 39) 0 6 C 1 0.000462( 5) 2 0.003405( 23) 3 0.004321( 40) 0 7 H 6 0.000000( 6) 1 -0.000207( 24) 2 -0.000051( 41) 0 8 C 5 0.001876( 7) 6 0.003945( 25) 1 0.000121( 42) 0 9 C 8 0.002881( 8) 5 0.000671( 26) 6 -0.003581( 43) 0 10 H 9 -0.000065( 9) 8 0.000029( 27) 5 0.000002( 44) 0 11 H 9 -0.000028( 10) 8 -0.000186( 28) 5 -0.000110( 45) 0 12 H 8 -0.000044( 11) 5 -0.000088( 29) 6 -0.000420( 46) 0 13 H 4 -0.000036( 12) 5 -0.000099( 30) 6 0.000094( 47) 0 14 H 3 -0.000005( 13) 4 -0.000076( 31) 5 0.000018( 48) 0 15 H 2 0.000028( 14) 1 0.000103( 32) 6 0.000097( 49) 0 16 H 1 0.000024( 15) 2 -0.000165( 33) 3 -0.000115( 50) 0 17 H 8 -0.000108( 16) 2 0.000229( 34) 3 -0.000807( 51) 0 18 B 9 0.000118( 17) 2 0.009969( 35) 3 0.007208( 52) 0 19 H 18 0.000163( 18) 1 0.000154( 36) 2 -0.000143( 53) 0 20 H 18 0.000073( 19) 19 -0.000625( 37) 1 -0.000229( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009969187 RMS 0.002750994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.25753 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418196 -0.112562 -0.243572 2 6 0 -2.383161 -0.100692 1.147450 3 6 0 -1.155907 -0.097812 1.799220 4 6 0 0.030466 -0.098324 1.069567 5 6 0 0.006883 -0.106047 -0.324305 6 6 0 -1.233802 -0.117012 -0.967307 7 1 0 -1.269897 -0.122372 -2.051858 8 6 0 1.247205 -0.025659 -1.187313 9 6 0 2.624227 -0.427109 -0.555229 10 1 0 3.166227 -1.094895 -1.221000 11 1 0 2.490591 -0.905450 0.411141 12 1 0 1.102765 -0.581109 -2.114638 13 1 0 0.974310 -0.076999 1.599197 14 1 0 -1.117298 -0.089303 2.882250 15 1 0 -3.304670 -0.095752 1.717124 16 1 0 -3.368239 -0.118721 -0.764935 17 1 0 1.291698 1.031215 -1.543814 18 5 0 3.011804 1.066870 -0.590119 19 1 0 3.559215 1.525660 -1.545500 20 1 0 2.656475 1.794906 0.285057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391514 0.000000 3 C 2.401373 1.389592 0.000000 4 C 2.778575 2.414884 1.392793 0.000000 5 C 2.426431 2.806849 2.421055 1.394092 0.000000 6 C 1.388021 2.406967 2.767691 2.397411 1.397452 7 H 2.142098 3.387535 3.852843 3.381540 2.148226 8 C 3.785942 4.316978 3.833997 2.565003 1.513156 9 C 5.061827 5.299018 4.465566 3.078256 2.647053 10 H 5.753792 6.115039 5.366260 4.009096 3.429772 11 H 5.015327 4.994321 3.984468 2.671553 2.710854 12 H 4.014671 4.798301 4.544607 3.394417 2.152192 13 H 3.860849 3.387808 2.139688 1.082499 2.153281 14 H 3.385799 2.147573 1.083751 2.145521 3.397949 15 H 2.151848 1.083389 2.150332 3.397421 3.890234 16 H 1.083716 2.151260 3.386701 3.862254 3.403787 17 H 4.094163 4.693474 4.294339 3.113892 2.105069 18 B 5.567410 5.786881 4.943201 3.605636 3.236655 19 H 6.333106 6.723751 6.004597 4.682731 4.095467 20 H 5.447032 5.452975 4.517668 3.331021 3.317421 6 7 8 9 10 6 C 0.000000 7 H 1.085164 0.000000 8 C 2.492417 2.663192 0.000000 9 C 3.892345 4.182937 1.567444 0.000000 10 H 4.514518 4.616852 2.197055 1.087637 0.000000 11 H 4.048809 4.562986 2.207962 1.086527 1.776586 12 H 2.644106 2.417417 1.090559 2.184105 2.306608 13 H 3.385898 4.285875 2.800312 2.736121 3.714045 14 H 3.851419 4.936577 4.707044 5.092090 6.016350 15 H 3.390446 4.283251 5.400022 6.358082 7.176585 16 H 2.144011 2.461549 4.635665 6.004059 6.622701 17 H 2.833538 2.854933 1.116269 2.208991 2.852791 18 B 4.423688 4.678027 2.159646 1.543828 2.257230 19 H 5.099577 5.127644 2.807184 2.380787 2.669654 20 H 4.511995 4.955151 2.732832 2.375809 3.298334 11 12 13 14 15 11 H 0.000000 12 H 2.900141 0.000000 13 H 2.096883 3.750093 0.000000 14 H 4.448521 5.489940 2.453813 0.000000 15 H 5.995519 5.860329 4.280645 2.478337 0.000000 16 H 6.027270 4.693120 4.944552 4.285972 2.482979 17 H 3.001644 1.720792 3.347744 5.162253 5.747206 18 B 2.272494 2.946934 3.202018 5.517568 6.824434 19 H 3.298590 3.285809 4.374857 6.639491 7.770882 20 H 2.708382 3.717256 2.839132 4.953485 6.415657 16 17 18 19 20 16 H 0.000000 17 H 4.862512 0.000000 18 B 6.491621 1.967122 0.000000 19 H 7.162604 2.320800 1.192854 0.000000 20 H 6.407935 2.406368 1.192571 2.058730 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577225 1.0178664 0.8738271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3708080870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000011 -0.000070 -0.000002 Rot= 1.000000 0.000043 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395650255 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19941148D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-09 4.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.04D-12 2.32D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.16D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000554247 -0.000444839 0.000377075 2 6 -0.000161961 -0.000377585 0.000379146 3 6 0.000044563 0.000050052 -0.000049657 4 6 -0.000193604 0.000356342 -0.000459984 5 6 -0.000507423 0.000202099 -0.000447410 6 6 -0.000774778 -0.000161050 -0.000013651 7 1 -0.000098073 -0.000027905 -0.000000187 8 6 -0.000572380 -0.000272256 -0.000786885 9 6 -0.000421432 0.000889676 0.000028931 10 1 -0.000031478 0.000026834 0.000048727 11 1 -0.000076136 0.000078580 0.000002155 12 1 -0.000041374 -0.000217406 0.000051188 13 1 -0.000006353 0.000053892 -0.000057953 14 1 0.000036290 0.000010744 -0.000005342 15 1 0.000001174 -0.000054660 0.000055864 16 1 -0.000059769 -0.000064635 0.000055922 17 1 -0.000080964 -0.000104834 -0.000234460 18 5 0.002829553 0.000050001 0.000893997 19 1 0.000374150 -0.000059786 0.000115991 20 1 0.000294241 0.000066736 0.000046532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829553 RMS 0.000477707 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000824( 1) 3 C 2 0.000991( 2) 1 0.005414( 20) 4 C 3 0.000523( 3) 2 0.004703( 21) 1 0.009687( 38) 0 5 C 4 -0.000920( 4) 3 0.002682( 22) 2 0.004372( 39) 0 6 C 1 0.000445( 5) 2 0.003300( 23) 3 0.004210( 40) 0 7 H 6 0.000000( 6) 1 -0.000201( 24) 2 -0.000050( 41) 0 8 C 5 0.001819( 7) 6 0.003820( 25) 1 0.000103( 42) 0 9 C 8 0.002800( 8) 5 0.000655( 26) 6 -0.003475( 43) 0 10 H 9 -0.000063( 9) 8 0.000024( 27) 5 0.000005( 44) 0 11 H 9 -0.000029( 10) 8 -0.000180( 28) 5 -0.000104( 45) 0 12 H 8 -0.000043( 11) 5 -0.000088( 29) 6 -0.000408( 46) 0 13 H 4 -0.000034( 12) 5 -0.000096( 30) 6 0.000095( 47) 0 14 H 3 -0.000005( 13) 4 -0.000074( 31) 5 0.000019( 48) 0 15 H 2 0.000027( 14) 1 0.000100( 32) 6 0.000097( 49) 0 16 H 1 0.000023( 15) 2 -0.000160( 33) 3 -0.000115( 50) 0 17 H 8 -0.000106( 16) 2 0.000223( 34) 3 -0.000785( 51) 0 18 B 9 0.000105( 17) 2 0.009680( 35) 3 0.007078( 52) 0 19 H 18 0.000158( 18) 1 0.000156( 36) 2 -0.000132( 53) 0 20 H 18 0.000074( 19) 19 -0.000608( 37) 1 -0.000230( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009686559 RMS 0.002676199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.29732 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418964 -0.113185 -0.243049 2 6 0 -2.383384 -0.101221 1.147975 3 6 0 -1.155844 -0.097736 1.799151 4 6 0 0.030198 -0.097818 1.068929 5 6 0 0.006179 -0.105763 -0.324925 6 6 0 -1.234876 -0.117236 -0.967326 7 1 0 -1.271516 -0.122835 -2.051862 8 6 0 1.246408 -0.026039 -1.188403 9 6 0 2.623638 -0.425875 -0.555200 10 1 0 3.165709 -1.094444 -1.220216 11 1 0 2.489335 -0.904164 0.411162 12 1 0 1.102065 -0.584733 -2.113837 13 1 0 0.974207 -0.076091 1.598240 14 1 0 -1.116699 -0.089116 2.882163 15 1 0 -3.304651 -0.096667 1.718048 16 1 0 -3.369227 -0.119801 -0.764012 17 1 0 1.290358 1.029491 -1.547695 18 5 0 3.016085 1.066942 -0.588754 19 1 0 3.565415 1.524680 -1.543566 20 1 0 2.661349 1.795993 0.285854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391531 0.000000 3 C 2.401311 1.389567 0.000000 4 C 2.778473 2.414878 1.392810 0.000000 5 C 2.426536 2.807039 2.421169 1.394083 0.000000 6 C 1.388041 2.407037 2.767675 2.397316 1.397508 7 H 2.142086 3.387577 3.852832 3.381482 2.148281 8 C 3.786322 4.317372 3.834245 2.565125 1.513313 9 C 5.061921 5.298724 4.464877 3.077556 2.646997 10 H 5.753807 6.114513 5.365243 4.008102 3.429529 11 H 5.014483 4.993096 3.982985 2.670245 2.710228 12 H 4.014953 4.798078 4.543874 3.393520 2.151879 13 H 3.860742 3.387741 2.139615 1.082496 2.153258 14 H 3.385767 2.147567 1.083753 2.145522 3.398020 15 H 2.151886 1.083390 2.150337 3.397436 3.890425 16 H 1.083719 2.151262 3.386644 3.862156 3.403875 17 H 4.094738 4.694841 4.296036 3.115373 2.105489 18 B 5.572429 5.790950 4.946065 3.608337 3.241045 19 H 6.339301 6.728756 6.008018 4.685658 4.100194 20 H 5.452914 5.458205 4.521862 3.335068 3.322597 6 7 8 9 10 6 C 0.000000 7 H 1.085169 0.000000 8 C 2.492782 2.663620 0.000000 9 C 3.892716 4.183785 1.567667 0.000000 10 H 4.514869 4.617860 2.196866 1.087691 0.000000 11 H 4.048362 4.563000 2.207845 1.086578 1.776255 12 H 2.644680 2.418900 1.090597 2.183980 2.305861 13 H 3.385834 4.285873 2.800353 2.735009 3.712603 14 H 3.851405 4.936568 4.707202 5.091069 6.014916 15 H 3.390519 4.283286 5.400423 6.357723 7.175968 16 H 2.144015 2.461495 4.636053 6.004309 6.622949 17 H 2.833482 2.853987 1.115870 2.209247 2.852242 18 B 4.429025 4.683992 2.164704 1.543905 2.256706 19 H 5.105951 5.135034 2.812234 2.380856 2.669106 20 H 4.517906 4.961275 2.737753 2.376025 3.298069 11 12 13 14 15 11 H 0.000000 12 H 2.898650 0.000000 13 H 2.095345 3.748943 0.000000 14 H 4.446755 5.488948 2.453674 0.000000 15 H 5.994187 5.860092 4.280584 2.478377 0.000000 16 H 6.026526 4.693681 4.944448 4.285956 2.483007 17 H 3.002281 1.720956 3.349503 5.164189 5.748688 18 B 2.272125 2.952521 3.202925 5.519387 6.828398 19 H 3.298210 3.292859 4.375816 6.641807 7.775904 20 H 2.708531 3.722598 2.841391 4.956621 6.420786 16 17 18 19 20 16 H 0.000000 17 H 4.862794 0.000000 18 B 6.497021 1.974615 0.000000 19 H 7.169469 2.328328 1.192877 0.000000 20 H 6.414073 2.414341 1.192599 2.058574 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0573229 1.0171986 0.8732063 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3055455986 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000012 -0.000070 -0.000002 Rot= 1.000000 0.000042 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395699853 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19956020D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.85D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-09 4.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.06D-12 2.33D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.18D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000537322 -0.000440150 0.000365872 2 6 -0.000155629 -0.000374284 0.000367629 3 6 0.000044375 0.000056915 -0.000048288 4 6 -0.000186960 0.000361823 -0.000446166 5 6 -0.000493545 0.000202556 -0.000433856 6 6 -0.000751967 -0.000156403 -0.000012943 7 1 -0.000095106 -0.000027369 -0.000000133 8 6 -0.000560550 -0.000271593 -0.000767031 9 6 -0.000414322 0.000865225 0.000011592 10 1 -0.000030598 0.000027396 0.000045078 11 1 -0.000073604 0.000075201 0.000000240 12 1 -0.000041355 -0.000211080 0.000050217 13 1 -0.000006052 0.000054405 -0.000056347 14 1 0.000035249 0.000011510 -0.000005212 15 1 0.000001305 -0.000054535 0.000054204 16 1 -0.000057946 -0.000064160 0.000054316 17 1 -0.000078646 -0.000102674 -0.000227999 18 5 0.002748492 0.000042426 0.000883945 19 1 0.000365831 -0.000058016 0.000116114 20 1 0.000288349 0.000062802 0.000048766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748492 RMS 0.000465321 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000796( 1) 3 C 2 0.000960( 2) 1 0.005243( 20) 4 C 3 0.000508( 3) 2 0.004549( 21) 1 0.009441( 38) 0 5 C 4 -0.000890( 4) 3 0.002596( 22) 2 0.004241( 39) 0 6 C 1 0.000429( 5) 2 0.003197( 23) 3 0.004101( 40) 0 7 H 6 0.000000( 6) 1 -0.000195( 24) 2 -0.000049( 41) 0 8 C 5 0.001764( 7) 6 0.003697( 25) 1 0.000087( 42) 0 9 C 8 0.002721( 8) 5 0.000639( 26) 6 -0.003373( 43) 0 10 H 9 -0.000060( 9) 8 0.000020( 27) 5 0.000007( 44) 0 11 H 9 -0.000029( 10) 8 -0.000173( 28) 5 -0.000098( 45) 0 12 H 8 -0.000042( 11) 5 -0.000088( 29) 6 -0.000397( 46) 0 13 H 4 -0.000033( 12) 5 -0.000094( 30) 6 0.000096( 47) 0 14 H 3 -0.000005( 13) 4 -0.000072( 31) 5 0.000021( 48) 0 15 H 2 0.000026( 14) 1 0.000097( 32) 6 0.000097( 49) 0 16 H 1 0.000023( 15) 2 -0.000156( 33) 3 -0.000114( 50) 0 17 H 8 -0.000104( 16) 2 0.000218( 34) 3 -0.000763( 51) 0 18 B 9 0.000093( 17) 2 0.009395( 35) 3 0.006951( 52) 0 19 H 18 0.000152( 18) 1 0.000157( 36) 2 -0.000120( 53) 0 20 H 18 0.000074( 19) 19 -0.000591( 37) 1 -0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009441242 RMS 0.002603044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.33711 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419728 -0.113818 -0.242528 2 6 0 -2.383605 -0.101759 1.148498 3 6 0 -1.155780 -0.097649 1.799083 4 6 0 0.029932 -0.097292 1.068294 5 6 0 0.005476 -0.105470 -0.325541 6 6 0 -1.235946 -0.117459 -0.967344 7 1 0 -1.273127 -0.123302 -2.051866 8 6 0 1.245607 -0.026428 -1.189493 9 6 0 2.623045 -0.424645 -0.555194 10 1 0 3.165193 -1.093971 -1.219474 11 1 0 2.488090 -0.902903 0.411150 12 1 0 1.101346 -0.588343 -2.113031 13 1 0 0.974108 -0.075151 1.597285 14 1 0 -1.116101 -0.088911 2.882075 15 1 0 -3.304629 -0.097604 1.718967 16 1 0 -3.370210 -0.120901 -0.763092 17 1 0 1.289022 1.027759 -1.551568 18 5 0 3.020351 1.067003 -0.587368 19 1 0 3.571633 1.523705 -1.541581 20 1 0 2.666247 1.797042 0.286710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391548 0.000000 3 C 2.401250 1.389543 0.000000 4 C 2.778374 2.414873 1.392827 0.000000 5 C 2.426639 2.807225 2.421281 1.394074 0.000000 6 C 1.388060 2.407105 2.767659 2.397223 1.397564 7 H 2.142075 3.387618 3.852821 3.381425 2.148334 8 C 3.786695 4.317760 3.834490 2.565246 1.513467 9 C 5.062009 5.298430 4.464198 3.076866 2.646938 10 H 5.753822 6.113995 5.364247 4.007133 3.429295 11 H 5.013644 4.991886 3.981530 2.668968 2.709610 12 H 4.015211 4.797835 4.543130 3.392623 2.151562 13 H 3.860638 3.387676 2.139544 1.082492 2.153236 14 H 3.385736 2.147561 1.083755 2.145522 3.398090 15 H 2.151923 1.083391 2.150341 3.397451 3.890613 16 H 1.083722 2.151263 3.386588 3.862059 3.403961 17 H 4.095316 4.696207 4.297727 3.116845 2.105906 18 B 5.577429 5.794996 4.948902 3.611012 3.245415 19 H 6.345504 6.733759 6.011427 4.688573 4.104928 20 H 5.458812 5.463436 4.526038 3.339091 3.327778 6 7 8 9 10 6 C 0.000000 7 H 1.085174 0.000000 8 C 2.493139 2.664037 0.000000 9 C 3.893076 4.184614 1.567880 0.000000 10 H 4.515216 4.618848 2.196670 1.087746 0.000000 11 H 4.047915 4.563001 2.207721 1.086630 1.775926 12 H 2.645235 2.420357 1.090634 2.183854 2.305118 13 H 3.385772 4.285870 2.800396 2.733918 3.711197 14 H 3.851391 4.936559 4.707360 5.090064 6.013513 15 H 3.390591 4.283320 5.400819 6.357364 7.175359 16 H 2.144018 2.461443 4.636433 6.004547 6.623190 17 H 2.833427 2.853042 1.115479 2.209492 2.851674 18 B 4.434343 4.689940 2.169761 1.543989 2.256180 19 H 5.112336 5.142443 2.817317 2.380933 2.668553 20 H 4.523835 4.967427 2.742707 2.376250 3.297802 11 12 13 14 15 11 H 0.000000 12 H 2.897154 0.000000 13 H 2.093856 3.747800 0.000000 14 H 4.445025 5.487950 2.453538 0.000000 15 H 5.992869 5.859833 4.280525 2.478417 0.000000 16 H 6.025783 4.694215 4.944347 4.285940 2.483034 17 H 3.002913 1.721118 3.351247 5.166117 5.750171 18 B 2.271755 2.958107 3.203801 5.521179 6.832339 19 H 3.297825 3.299941 4.376752 6.644104 7.780924 20 H 2.708677 3.727967 2.843598 4.959728 6.425916 16 17 18 19 20 16 H 0.000000 17 H 4.863082 0.000000 18 B 6.502405 1.982100 0.000000 19 H 7.176347 2.335888 1.192900 0.000000 20 H 6.420235 2.422357 1.192627 2.058418 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0569230 1.0165354 0.8725878 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.2407208445 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000013 -0.000071 -0.000001 Rot= 1.000000 0.000041 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395748195 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19964457D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.89D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.12D-09 4.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.08D-12 2.34D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.19D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000520790 -0.000435463 0.000354973 2 6 -0.000149489 -0.000370534 0.000356427 3 6 0.000044167 0.000063672 -0.000046951 4 6 -0.000180466 0.000366804 -0.000432690 5 6 -0.000479895 0.000202728 -0.000420646 6 6 -0.000729662 -0.000152232 -0.000012213 7 1 -0.000092211 -0.000026892 -0.000000077 8 6 -0.000548887 -0.000270582 -0.000747747 9 6 -0.000406957 0.000841206 -0.000005414 10 1 -0.000029707 0.000027960 0.000041468 11 1 -0.000071115 0.000071837 -0.000001663 12 1 -0.000041312 -0.000204905 0.000049240 13 1 -0.000005757 0.000054857 -0.000054778 14 1 0.000034233 0.000012270 -0.000005084 15 1 0.000001431 -0.000054322 0.000052588 16 1 -0.000056163 -0.000063676 0.000052749 17 1 -0.000076405 -0.000100539 -0.000221699 18 5 0.002668984 0.000035108 0.000874335 19 1 0.000357564 -0.000056220 0.000116226 20 1 0.000282436 0.000058923 0.000050958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668984 RMS 0.000453206 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000770( 1) 3 C 2 0.000930( 2) 1 0.005076( 20) 4 C 3 0.000494( 3) 2 0.004398( 21) 1 0.009202( 38) 0 5 C 4 -0.000860( 4) 3 0.002512( 22) 2 0.004115( 39) 0 6 C 1 0.000413( 5) 2 0.003096( 23) 3 0.003994( 40) 0 7 H 6 0.000000( 6) 1 -0.000189( 24) 2 -0.000048( 41) 0 8 C 5 0.001709( 7) 6 0.003578( 25) 1 0.000073( 42) 0 9 C 8 0.002644( 8) 5 0.000623( 26) 6 -0.003272( 43) 0 10 H 9 -0.000057( 9) 8 0.000015( 27) 5 0.000010( 44) 0 11 H 9 -0.000030( 10) 8 -0.000166( 28) 5 -0.000093( 45) 0 12 H 8 -0.000041( 11) 5 -0.000088( 29) 6 -0.000385( 46) 0 13 H 4 -0.000032( 12) 5 -0.000091( 30) 6 0.000097( 47) 0 14 H 3 -0.000005( 13) 4 -0.000070( 31) 5 0.000022( 48) 0 15 H 2 0.000025( 14) 1 0.000095( 32) 6 0.000096( 49) 0 16 H 1 0.000022( 15) 2 -0.000151( 33) 3 -0.000113( 50) 0 17 H 8 -0.000102( 16) 2 0.000212( 34) 3 -0.000741( 51) 0 18 B 9 0.000081( 17) 2 0.009115( 35) 3 0.006827( 52) 0 19 H 18 0.000147( 18) 1 0.000159( 36) 2 -0.000108( 53) 0 20 H 18 0.000075( 19) 19 -0.000575( 37) 1 -0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009202065 RMS 0.002531515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.37690 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420488 -0.114460 -0.242010 2 6 0 -2.383822 -0.102305 1.149018 3 6 0 -1.155715 -0.097550 1.799014 4 6 0 0.029670 -0.096744 1.067662 5 6 0 0.004775 -0.105170 -0.326155 6 6 0 -1.237011 -0.117682 -0.967362 7 1 0 -1.274730 -0.123773 -2.051868 8 6 0 1.244802 -0.026825 -1.190583 9 6 0 2.622447 -0.423418 -0.555213 10 1 0 3.164679 -1.093476 -1.218776 11 1 0 2.486856 -0.901668 0.411105 12 1 0 1.100610 -0.591939 -2.112222 13 1 0 0.974010 -0.074180 1.596333 14 1 0 -1.115506 -0.088688 2.881988 15 1 0 -3.304604 -0.098560 1.719881 16 1 0 -3.371188 -0.122020 -0.762176 17 1 0 1.287691 1.026020 -1.555432 18 5 0 3.024601 1.067055 -0.585962 19 1 0 3.577868 1.522736 -1.539543 20 1 0 2.671170 1.798051 0.287627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391564 0.000000 3 C 2.401191 1.389519 0.000000 4 C 2.778278 2.414869 1.392843 0.000000 5 C 2.426740 2.807408 2.421391 1.394065 0.000000 6 C 1.388079 2.407172 2.767643 2.397132 1.397618 7 H 2.142063 3.387657 3.852810 3.381370 2.148387 8 C 3.787060 4.318141 3.834733 2.565367 1.513619 9 C 5.062089 5.298136 4.463528 3.076189 2.646877 10 H 5.753836 6.113488 5.363276 4.006190 3.429069 11 H 5.012812 4.990692 3.980103 2.667721 2.709001 12 H 4.015447 4.797572 4.542377 3.391724 2.151240 13 H 3.860537 3.387612 2.139475 1.082488 2.153215 14 H 3.385706 2.147556 1.083757 2.145523 3.398158 15 H 2.151960 1.083392 2.150346 3.397465 3.890796 16 H 1.083725 2.151265 3.386534 3.861965 3.404045 17 H 4.095896 4.697571 4.299413 3.118308 2.106321 18 B 5.582408 5.799017 4.951713 3.613657 3.249764 19 H 6.351715 6.738759 6.014823 4.691476 4.109670 20 H 5.464722 5.468664 4.530192 3.343086 3.332962 6 7 8 9 10 6 C 0.000000 7 H 1.085179 0.000000 8 C 2.493487 2.664442 0.000000 9 C 3.893425 4.185421 1.568084 0.000000 10 H 4.515558 4.619818 2.196467 1.087800 0.000000 11 H 4.047468 4.562991 2.207590 1.086683 1.775597 12 H 2.645770 2.421789 1.090671 2.183726 2.304379 13 H 3.385711 4.285868 2.800441 2.732849 3.709829 14 H 3.851376 4.936550 4.707517 5.089076 6.012142 15 H 3.390661 4.283354 5.401207 6.357006 7.174760 16 H 2.144022 2.461391 4.636804 6.004776 6.623425 17 H 2.833373 2.852100 1.115095 2.209725 2.851085 18 B 4.439641 4.695871 2.174816 1.544080 2.255653 19 H 5.118733 5.149872 2.822430 2.381018 2.667992 20 H 4.529780 4.973607 2.747690 2.376484 3.297534 11 12 13 14 15 11 H 0.000000 12 H 2.895649 0.000000 13 H 2.092416 3.746662 0.000000 14 H 4.443333 5.486945 2.453405 0.000000 15 H 5.991568 5.859552 4.280467 2.478455 0.000000 16 H 6.025041 4.694723 4.944249 4.285924 2.483061 17 H 3.003539 1.721280 3.352977 5.168039 5.751654 18 B 2.271383 2.963692 3.204645 5.522944 6.836257 19 H 3.297434 3.307056 4.377663 6.646381 7.785940 20 H 2.708819 3.733361 2.845752 4.962802 6.431046 16 17 18 19 20 16 H 0.000000 17 H 4.863373 0.000000 18 B 6.507770 1.989577 0.000000 19 H 7.183238 2.343479 1.192923 0.000000 20 H 6.426418 2.430414 1.192655 2.058264 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0565221 1.0158769 0.8719716 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.1763326577 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000014 -0.000071 -0.000001 Rot= 1.000000 0.000041 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395795306 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19966596D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.94D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-09 4.45D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.11D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000504644 -0.000430779 0.000344375 2 6 -0.000143521 -0.000366348 0.000345535 3 6 0.000043959 0.000070326 -0.000045651 4 6 -0.000174110 0.000371292 -0.000419565 5 6 -0.000466478 0.000202616 -0.000407787 6 6 -0.000707863 -0.000148524 -0.000011468 7 1 -0.000089387 -0.000026474 -0.000000020 8 6 -0.000537394 -0.000269247 -0.000729022 9 6 -0.000399373 0.000817617 -0.000022067 10 1 -0.000028806 0.000028524 0.000037900 11 1 -0.000068671 0.000068491 -0.000003550 12 1 -0.000041243 -0.000198875 0.000048256 13 1 -0.000005469 0.000055247 -0.000053248 14 1 0.000033245 0.000013022 -0.000004959 15 1 0.000001552 -0.000054025 0.000051014 16 1 -0.000054421 -0.000063184 0.000051219 17 1 -0.000074239 -0.000098428 -0.000215558 18 5 0.002591002 0.000028050 0.000865164 19 1 0.000349352 -0.000054401 0.000116325 20 1 0.000276509 0.000055101 0.000053108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591002 RMS 0.000441359 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000744( 1) 3 C 2 0.000900( 2) 1 0.004913( 20) 4 C 3 0.000480( 3) 2 0.004250( 21) 1 0.008969( 38) 0 5 C 4 -0.000830( 4) 3 0.002431( 22) 2 0.003992( 39) 0 6 C 1 0.000397( 5) 2 0.002998( 23) 3 0.003889( 40) 0 7 H 6 0.000000( 6) 1 -0.000183( 24) 2 -0.000047( 41) 0 8 C 5 0.001656( 7) 6 0.003461( 25) 1 0.000061( 42) 0 9 C 8 0.002568( 8) 5 0.000608( 26) 6 -0.003175( 43) 0 10 H 9 -0.000055( 9) 8 0.000011( 27) 5 0.000013( 44) 0 11 H 9 -0.000031( 10) 8 -0.000160( 28) 5 -0.000087( 45) 0 12 H 8 -0.000040( 11) 5 -0.000088( 29) 6 -0.000374( 46) 0 13 H 4 -0.000031( 12) 5 -0.000089( 30) 6 0.000098( 47) 0 14 H 3 -0.000005( 13) 4 -0.000068( 31) 5 0.000023( 48) 0 15 H 2 0.000024( 14) 1 0.000092( 32) 6 0.000096( 49) 0 16 H 1 0.000021( 15) 2 -0.000147( 33) 3 -0.000112( 50) 0 17 H 8 -0.000099( 16) 2 0.000207( 34) 3 -0.000721( 51) 0 18 B 9 0.000069( 17) 2 0.008839( 35) 3 0.006706( 52) 0 19 H 18 0.000142( 18) 1 0.000161( 36) 2 -0.000097( 53) 0 20 H 18 0.000075( 19) 19 -0.000558( 37) 1 -0.000232( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008969015 RMS 0.002461599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.41669 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421243 -0.115112 -0.241494 2 6 0 -2.384036 -0.102859 1.149536 3 6 0 -1.155648 -0.097438 1.798946 4 6 0 0.029409 -0.096176 1.067034 5 6 0 0.004076 -0.104862 -0.326765 6 6 0 -1.238072 -0.117905 -0.967379 7 1 0 -1.276324 -0.124249 -2.051870 8 6 0 1.243993 -0.027230 -1.191674 9 6 0 2.621846 -0.422194 -0.555258 10 1 0 3.164167 -1.092958 -1.218124 11 1 0 2.485634 -0.900461 0.411024 12 1 0 1.099857 -0.595523 -2.111408 13 1 0 0.973916 -0.073176 1.595383 14 1 0 -1.114912 -0.088445 2.881901 15 1 0 -3.304576 -0.099535 1.720792 16 1 0 -3.372160 -0.123160 -0.761262 17 1 0 1.286363 1.024274 -1.559288 18 5 0 3.028835 1.067097 -0.584534 19 1 0 3.584120 1.521776 -1.537449 20 1 0 2.676114 1.799017 0.288606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391581 0.000000 3 C 2.401133 1.389496 0.000000 4 C 2.778183 2.414864 1.392859 0.000000 5 C 2.426839 2.807587 2.421499 1.394056 0.000000 6 C 1.388096 2.407236 2.767628 2.397043 1.397672 7 H 2.142052 3.387696 3.852799 3.381315 2.148438 8 C 3.787417 4.318516 3.834973 2.565488 1.513767 9 C 5.062163 5.297843 4.462869 3.075523 2.646815 10 H 5.753851 6.112991 5.362329 4.005275 3.428853 11 H 5.011985 4.989514 3.978706 2.666507 2.708402 12 H 4.015659 4.797289 4.541614 3.390826 2.150915 13 H 3.860438 3.387550 2.139408 1.082485 2.153194 14 H 3.385677 2.147550 1.083759 2.145524 3.398226 15 H 2.151996 1.083393 2.150350 3.397480 3.890976 16 H 1.083728 2.151267 3.386481 3.861874 3.404128 17 H 4.096477 4.698934 4.301091 3.119761 2.106733 18 B 5.587365 5.803014 4.954494 3.616274 3.254090 19 H 6.357931 6.743753 6.018204 4.694365 4.114417 20 H 5.470644 5.473888 4.534321 3.347051 3.338147 6 7 8 9 10 6 C 0.000000 7 H 1.085184 0.000000 8 C 2.493828 2.664835 0.000000 9 C 3.893764 4.186209 1.568279 0.000000 10 H 4.515895 4.620767 2.196256 1.087855 0.000000 11 H 4.047020 4.562968 2.207452 1.086736 1.775271 12 H 2.646286 2.423196 1.090707 2.183597 2.303644 13 H 3.385651 4.285865 2.800489 2.731802 3.708501 14 H 3.851362 4.936540 4.707674 5.088105 6.010805 15 H 3.390729 4.283386 5.401590 6.356649 7.174173 16 H 2.144025 2.461340 4.637168 6.004994 6.623655 17 H 2.833319 2.851158 1.114718 2.209946 2.850476 18 B 4.444918 4.701784 2.179870 1.544177 2.255124 19 H 5.125140 5.157319 2.827574 2.381111 2.667426 20 H 4.535740 4.979814 2.752704 2.376726 3.297264 11 12 13 14 15 11 H 0.000000 12 H 2.894137 0.000000 13 H 2.091028 3.745532 0.000000 14 H 4.441681 5.485933 2.453276 0.000000 15 H 5.990284 5.859249 4.280411 2.478492 0.000000 16 H 6.024300 4.695205 4.944153 4.285908 2.483087 17 H 3.004161 1.721442 3.354694 5.169954 5.753138 18 B 2.271010 2.969277 3.205457 5.524680 6.840150 19 H 3.297037 3.314203 4.378547 6.648637 7.790951 20 H 2.708957 3.738780 2.847850 4.965840 6.436172 16 17 18 19 20 16 H 0.000000 17 H 4.863670 0.000000 18 B 6.513116 1.997045 0.000000 19 H 7.190139 2.351100 1.192947 0.000000 20 H 6.432621 2.438514 1.192683 2.058110 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0561198 1.0152231 0.8713577 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.1123810369 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000015 -0.000071 -0.000001 Rot= 1.000000 0.000040 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395841212 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19962566D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.98D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-09 4.50D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.14D-12 2.36D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.23D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000488877 -0.000426096 0.000334076 2 6 -0.000137707 -0.000361742 0.000334952 3 6 0.000043770 0.000076877 -0.000044393 4 6 -0.000167881 0.000375294 -0.000406800 5 6 -0.000453297 0.000202224 -0.000395286 6 6 -0.000686567 -0.000145265 -0.000010720 7 1 -0.000086634 -0.000026112 0.000000037 8 6 -0.000526073 -0.000267607 -0.000710847 9 6 -0.000391606 0.000794458 -0.000038347 10 1 -0.000027897 0.000029089 0.000034377 11 1 -0.000066275 0.000065166 -0.000005419 12 1 -0.000041150 -0.000192989 0.000047266 13 1 -0.000005185 0.000055578 -0.000051757 14 1 0.000032284 0.000013767 -0.000004838 15 1 0.000001671 -0.000053645 0.000049483 16 1 -0.000052719 -0.000062685 0.000049729 17 1 -0.000072144 -0.000096341 -0.000209570 18 5 0.002514519 0.000021254 0.000856425 19 1 0.000341196 -0.000052562 0.000116412 20 1 0.000270571 0.000051337 0.000055219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514519 RMS 0.000429777 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000719( 1) 3 C 2 0.000871( 2) 1 0.004753( 20) 4 C 3 0.000466( 3) 2 0.004105( 21) 1 0.008742( 38) 0 5 C 4 -0.000802( 4) 3 0.002351( 22) 2 0.003873( 39) 0 6 C 1 0.000382( 5) 2 0.002902( 23) 3 0.003787( 40) 0 7 H 6 0.000000( 6) 1 -0.000177( 24) 2 -0.000047( 41) 0 8 C 5 0.001604( 7) 6 0.003348( 25) 1 0.000050( 42) 0 9 C 8 0.002494( 8) 5 0.000592( 26) 6 -0.003080( 43) 0 10 H 9 -0.000052( 9) 8 0.000007( 27) 5 0.000016( 44) 0 11 H 9 -0.000031( 10) 8 -0.000153( 28) 5 -0.000081( 45) 0 12 H 8 -0.000039( 11) 5 -0.000088( 29) 6 -0.000363( 46) 0 13 H 4 -0.000030( 12) 5 -0.000086( 30) 6 0.000098( 47) 0 14 H 3 -0.000005( 13) 4 -0.000066( 31) 5 0.000025( 48) 0 15 H 2 0.000023( 14) 1 0.000089( 32) 6 0.000095( 49) 0 16 H 1 0.000020( 15) 2 -0.000142( 33) 3 -0.000111( 50) 0 17 H 8 -0.000097( 16) 2 0.000201( 34) 3 -0.000701( 51) 0 18 B 9 0.000058( 17) 2 0.008567( 35) 3 0.006588( 52) 0 19 H 18 0.000137( 18) 1 0.000163( 36) 2 -0.000085( 53) 0 20 H 18 0.000076( 19) 19 -0.000542( 37) 1 -0.000232( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008742078 RMS 0.002393285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.45648 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421995 -0.115773 -0.240980 2 6 0 -2.384246 -0.103420 1.150051 3 6 0 -1.155580 -0.097312 1.798877 4 6 0 0.029152 -0.095588 1.066408 5 6 0 0.003378 -0.104547 -0.327372 6 6 0 -1.239127 -0.118130 -0.967395 7 1 0 -1.277910 -0.124732 -2.051871 8 6 0 1.243181 -0.027644 -1.192766 9 6 0 2.621240 -0.420974 -0.555330 10 1 0 3.163659 -1.092415 -1.217520 11 1 0 2.484423 -0.899284 0.410906 12 1 0 1.099085 -0.599092 -2.110592 13 1 0 0.973824 -0.072140 1.594435 14 1 0 -1.114321 -0.088183 2.881814 15 1 0 -3.304546 -0.100528 1.721699 16 1 0 -3.373126 -0.124321 -0.760353 17 1 0 1.285038 1.022520 -1.563136 18 5 0 3.033052 1.067128 -0.583083 19 1 0 3.590385 1.520825 -1.535300 20 1 0 2.681079 1.799939 0.289650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391597 0.000000 3 C 2.401076 1.389473 0.000000 4 C 2.778091 2.414860 1.392876 0.000000 5 C 2.426937 2.807762 2.421605 1.394047 0.000000 6 C 1.388113 2.407299 2.767612 2.396955 1.397724 7 H 2.142040 3.387733 3.852788 3.381261 2.148488 8 C 3.787766 4.318884 3.835210 2.565609 1.513913 9 C 5.062231 5.297552 4.462221 3.074871 2.646751 10 H 5.753867 6.112508 5.361408 4.004388 3.428647 11 H 5.011165 4.988354 3.977341 2.665327 2.707812 12 H 4.015849 4.796986 4.540842 3.389926 2.150586 13 H 3.860341 3.387490 2.139343 1.082482 2.153174 14 H 3.385648 2.147544 1.083760 2.145526 3.398292 15 H 2.152031 1.083393 2.150354 3.397495 3.891153 16 H 1.083731 2.151269 3.386429 3.861784 3.404210 17 H 4.097060 4.700295 4.302764 3.121205 2.107142 18 B 5.592300 5.806983 4.957246 3.618859 3.258394 19 H 6.364151 6.748740 6.021568 4.697239 4.119167 20 H 5.476575 5.479104 4.538422 3.350983 3.343331 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 C 2.494160 2.665217 0.000000 9 C 3.894092 4.186976 1.568465 0.000000 10 H 4.516229 4.621697 2.196039 1.087909 0.000000 11 H 4.046572 4.562932 2.207307 1.086789 1.774945 12 H 2.646783 2.424576 1.090743 2.183466 2.302914 13 H 3.385593 4.285862 2.800540 2.730779 3.707213 14 H 3.851348 4.936531 4.707832 5.087152 6.009503 15 H 3.390795 4.283418 5.401966 6.356295 7.173599 16 H 2.144028 2.461291 4.637523 6.005203 6.623879 17 H 2.833267 2.850219 1.114347 2.210155 2.849845 18 B 4.450173 4.707681 2.184920 1.544281 2.254594 19 H 5.131557 5.164784 2.832746 2.381211 2.666852 20 H 4.541714 4.986047 2.757747 2.376978 3.296992 11 12 13 14 15 11 H 0.000000 12 H 2.892616 0.000000 13 H 2.089693 3.744408 0.000000 14 H 4.440071 5.484916 2.453151 0.000000 15 H 5.989019 5.858923 4.280356 2.478528 0.000000 16 H 6.023562 4.695660 4.944059 4.285893 2.483113 17 H 3.004779 1.721602 3.356396 5.171863 5.754621 18 B 2.270635 2.974861 3.206234 5.526386 6.844018 19 H 3.296634 3.321383 4.379403 6.650868 7.795954 20 H 2.709092 3.744224 2.849888 4.968840 6.441292 16 17 18 19 20 16 H 0.000000 17 H 4.863970 0.000000 18 B 6.518442 2.004507 0.000000 19 H 7.197050 2.358751 1.192970 0.000000 20 H 6.438841 2.446656 1.192711 2.057957 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0557154 1.0145743 0.8707462 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.0488672011 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000016 -0.000071 -0.000000 Rot= 1.000000 0.000039 -0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395885940 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19952483D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 4.02D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.17D-09 4.54D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.37D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.25D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000473482 -0.000421414 0.000324073 2 6 -0.000132030 -0.000356729 0.000324673 3 6 0.000043618 0.000083325 -0.000043178 4 6 -0.000161765 0.000378819 -0.000394401 5 6 -0.000440354 0.000201554 -0.000383149 6 6 -0.000665774 -0.000142438 -0.000009975 7 1 -0.000083952 -0.000025804 0.000000093 8 6 -0.000514927 -0.000265685 -0.000693211 9 6 -0.000383691 0.000771726 -0.000054237 10 1 -0.000026982 0.000029653 0.000030905 11 1 -0.000063927 0.000061864 -0.000007267 12 1 -0.000041033 -0.000187242 0.000046269 13 1 -0.000004904 0.000055851 -0.000050308 14 1 0.000031354 0.000014506 -0.000004720 15 1 0.000001788 -0.000053185 0.000047996 16 1 -0.000051057 -0.000062176 0.000048278 17 1 -0.000070120 -0.000094277 -0.000203732 18 5 0.002439510 0.000014722 0.000848114 19 1 0.000333098 -0.000050706 0.000116487 20 1 0.000264628 0.000047634 0.000057290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439510 RMS 0.000418459 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000694( 1) 3 C 2 0.000842( 2) 1 0.004596( 20) 4 C 3 0.000452( 3) 2 0.003963( 21) 1 0.008521( 38) 0 5 C 4 -0.000774( 4) 3 0.002272( 22) 2 0.003757( 39) 0 6 C 1 0.000367( 5) 2 0.002809( 23) 3 0.003687( 40) 0 7 H 6 0.000000( 6) 1 -0.000172( 24) 2 -0.000046( 41) 0 8 C 5 0.001553( 7) 6 0.003238( 25) 1 0.000042( 42) 0 9 C 8 0.002421( 8) 5 0.000576( 26) 6 -0.002988( 43) 0 10 H 9 -0.000050( 9) 8 0.000003( 27) 5 0.000019( 44) 0 11 H 9 -0.000032( 10) 8 -0.000147( 28) 5 -0.000076( 45) 0 12 H 8 -0.000038( 11) 5 -0.000087( 29) 6 -0.000352( 46) 0 13 H 4 -0.000029( 12) 5 -0.000084( 30) 6 0.000099( 47) 0 14 H 3 -0.000004( 13) 4 -0.000064( 31) 5 0.000026( 48) 0 15 H 2 0.000022( 14) 1 0.000087( 32) 6 0.000094( 49) 0 16 H 1 0.000020( 15) 2 -0.000138( 33) 3 -0.000110( 50) 0 17 H 8 -0.000095( 16) 2 0.000196( 34) 3 -0.000681( 51) 0 18 B 9 0.000047( 17) 2 0.008299( 35) 3 0.006473( 52) 0 19 H 18 0.000132( 18) 1 0.000165( 36) 2 -0.000074( 53) 0 20 H 18 0.000076( 19) 19 -0.000525( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008521233 RMS 0.002326559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.49627 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422741 -0.116445 -0.240468 2 6 0 -2.384453 -0.103987 1.150563 3 6 0 -1.155510 -0.097174 1.798809 4 6 0 0.028898 -0.094978 1.065786 5 6 0 0.002683 -0.104225 -0.327976 6 6 0 -1.240178 -0.118356 -0.967410 7 1 0 -1.279487 -0.125222 -2.051870 8 6 0 1.242365 -0.028065 -1.193859 9 6 0 2.620632 -0.419757 -0.555428 10 1 0 3.163155 -1.091846 -1.216965 11 1 0 2.483225 -0.898138 0.410750 12 1 0 1.098295 -0.602648 -2.109772 13 1 0 0.973735 -0.071073 1.593489 14 1 0 -1.113731 -0.087899 2.881726 15 1 0 -3.304512 -0.101538 1.722602 16 1 0 -3.374087 -0.125503 -0.759446 17 1 0 1.283716 1.020760 -1.566976 18 5 0 3.037250 1.067149 -0.581607 19 1 0 3.596662 1.519885 -1.533092 20 1 0 2.686061 1.800816 0.290761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391614 0.000000 3 C 2.401021 1.389450 0.000000 4 C 2.778002 2.414857 1.392892 0.000000 5 C 2.427033 2.807935 2.421709 1.394039 0.000000 6 C 1.388130 2.407360 2.767596 2.396870 1.397776 7 H 2.142028 3.387769 3.852777 3.381207 2.148537 8 C 3.788109 4.319246 3.835445 2.565731 1.514056 9 C 5.062293 5.297263 4.461584 3.074231 2.646687 10 H 5.753884 6.112038 5.360516 4.003531 3.428451 11 H 5.010352 4.987213 3.976008 2.664181 2.707231 12 H 4.016016 4.796664 4.540060 3.389028 2.150253 13 H 3.860247 3.387432 2.139280 1.082479 2.153154 14 H 3.385620 2.147538 1.083762 2.145528 3.398358 15 H 2.152066 1.083394 2.150358 3.397510 3.891326 16 H 1.083734 2.151272 3.386378 3.861697 3.404291 17 H 4.097644 4.701653 4.304429 3.122639 2.107548 18 B 5.597211 5.810924 4.959966 3.621412 3.262674 19 H 6.370374 6.753718 6.024913 4.700095 4.123921 20 H 5.482513 5.484309 4.542493 3.354879 3.348512 6 7 8 9 10 6 C 0.000000 7 H 1.085194 0.000000 8 C 2.494484 2.665588 0.000000 9 C 3.894409 4.187722 1.568642 0.000000 10 H 4.516558 4.622607 2.195814 1.087964 0.000000 11 H 4.046123 4.562882 2.207155 1.086843 1.774622 12 H 2.647260 2.425930 1.090779 2.183333 2.302187 13 H 3.385536 4.285859 2.800593 2.729779 3.705967 14 H 3.851333 4.936521 4.707989 5.086219 6.008238 15 H 3.390859 4.283448 5.402336 6.355943 7.173038 16 H 2.144031 2.461242 4.637870 6.005403 6.624098 17 H 2.833215 2.849282 1.113983 2.210353 2.849193 18 B 4.455407 4.713559 2.189968 1.544392 2.254061 19 H 5.137981 5.172266 2.837947 2.381318 2.666271 20 H 4.547699 4.992305 2.762817 2.377238 3.296718 11 12 13 14 15 11 H 0.000000 12 H 2.891086 0.000000 13 H 2.088413 3.743292 0.000000 14 H 4.438502 5.483893 2.453029 0.000000 15 H 5.987773 5.858576 4.280303 2.478564 0.000000 16 H 6.022825 4.696089 4.943968 4.285879 2.483138 17 H 3.005394 1.721761 3.358084 5.173764 5.756103 18 B 2.270258 2.980446 3.206975 5.528061 6.847858 19 H 3.296225 3.328595 4.380229 6.653074 7.800946 20 H 2.709223 3.749693 2.851864 4.971797 6.446401 16 17 18 19 20 16 H 0.000000 17 H 4.864273 0.000000 18 B 6.523748 2.011960 0.000000 19 H 7.203969 2.366430 1.192994 0.000000 20 H 6.445078 2.454841 1.192739 2.057804 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0553082 1.0139306 0.8701373 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.9857936405 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000017 -0.000072 0.000000 Rot= 1.000000 0.000038 -0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395929514 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19936453D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.05D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.18D-09 4.58D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.19D-12 2.37D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.24D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000458452 -0.000416731 0.000314365 2 6 -0.000126473 -0.000351324 0.000314698 3 6 0.000043519 0.000089673 -0.000042011 4 6 -0.000155754 0.000381877 -0.000382377 5 6 -0.000427654 0.000200613 -0.000371381 6 6 -0.000645481 -0.000140028 -0.000009242 7 1 -0.000081340 -0.000025547 0.000000148 8 6 -0.000503956 -0.000263502 -0.000676106 9 6 -0.000375660 0.000749422 -0.000069720 10 1 -0.000026062 0.000030216 0.000027485 11 1 -0.000061629 0.000058587 -0.000009091 12 1 -0.000040892 -0.000181633 0.000045266 13 1 -0.000004625 0.000056068 -0.000048901 14 1 0.000030456 0.000015239 -0.000004607 15 1 0.000001906 -0.000052648 0.000046552 16 1 -0.000049435 -0.000061660 0.000046868 17 1 -0.000068163 -0.000092237 -0.000198042 18 5 0.002365947 0.000008456 0.000840224 19 1 0.000325061 -0.000048834 0.000116550 20 1 0.000258685 0.000043994 0.000059322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365947 RMS 0.000407402 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000670( 1) 3 C 2 0.000814( 2) 1 0.004443( 20) 4 C 3 0.000439( 3) 2 0.003824( 21) 1 0.008306( 38) 0 5 C 4 -0.000747( 4) 3 0.002195( 22) 2 0.003645( 39) 0 6 C 1 0.000353( 5) 2 0.002718( 23) 3 0.003589( 40) 0 7 H 6 -0.000000( 6) 1 -0.000167( 24) 2 -0.000046( 41) 0 8 C 5 0.001503( 7) 6 0.003131( 25) 1 0.000035( 42) 0 9 C 8 0.002350( 8) 5 0.000561( 26) 6 -0.002898( 43) 0 10 H 9 -0.000047( 9) 8 -0.000001( 27) 5 0.000021( 44) 0 11 H 9 -0.000032( 10) 8 -0.000141( 28) 5 -0.000070( 45) 0 12 H 8 -0.000037( 11) 5 -0.000087( 29) 6 -0.000341( 46) 0 13 H 4 -0.000028( 12) 5 -0.000082( 30) 6 0.000099( 47) 0 14 H 3 -0.000004( 13) 4 -0.000062( 31) 5 0.000027( 48) 0 15 H 2 0.000022( 14) 1 0.000084( 32) 6 0.000093( 49) 0 16 H 1 0.000019( 15) 2 -0.000134( 33) 3 -0.000109( 50) 0 17 H 8 -0.000093( 16) 2 0.000191( 34) 3 -0.000662( 51) 0 18 B 9 0.000036( 17) 2 0.008036( 35) 3 0.006360( 52) 0 19 H 18 0.000127( 18) 1 0.000167( 36) 2 -0.000063( 53) 0 20 H 18 0.000077( 19) 19 -0.000509( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008306456 RMS 0.002261408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.53607 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423483 -0.117127 -0.239959 2 6 0 -2.384657 -0.104561 1.151072 3 6 0 -1.155438 -0.097021 1.798741 4 6 0 0.028646 -0.094348 1.065166 5 6 0 0.001990 -0.103897 -0.328577 6 6 0 -1.241223 -0.118585 -0.967425 7 1 0 -1.281055 -0.125721 -2.051869 8 6 0 1.241545 -0.028493 -1.194954 9 6 0 2.620020 -0.418545 -0.555554 10 1 0 3.162655 -1.091252 -1.216461 11 1 0 2.482039 -0.897026 0.410554 12 1 0 1.097487 -0.606189 -2.108950 13 1 0 0.973649 -0.069973 1.592546 14 1 0 -1.113143 -0.087593 2.881638 15 1 0 -3.304476 -0.102563 1.723501 16 1 0 -3.375042 -0.126706 -0.758542 17 1 0 1.282397 1.018992 -1.570809 18 5 0 3.041429 1.067160 -0.580106 19 1 0 3.602950 1.518956 -1.530825 20 1 0 2.691060 1.801645 0.291940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391630 0.000000 3 C 2.400966 1.389428 0.000000 4 C 2.777914 2.414853 1.392909 0.000000 5 C 2.427127 2.808104 2.421811 1.394031 0.000000 6 C 1.388145 2.407419 2.767580 2.396786 1.397827 7 H 2.142016 3.387804 3.852765 3.381155 2.148585 8 C 3.788443 4.319602 3.835679 2.565853 1.514196 9 C 5.062349 5.296976 4.460960 3.073606 2.646621 10 H 5.753905 6.111583 5.359652 4.002706 3.428267 11 H 5.009547 4.986090 3.974709 2.663071 2.706661 12 H 4.016160 4.796322 4.539270 3.388129 2.149917 13 H 3.860156 3.387376 2.139220 1.082476 2.153134 14 H 3.385592 2.147532 1.083764 2.145530 3.398422 15 H 2.152100 1.083395 2.150361 3.397525 3.891496 16 H 1.083736 2.151274 3.386328 3.861613 3.404370 17 H 4.098228 4.703009 4.306088 3.124064 2.107952 18 B 5.602098 5.814836 4.962653 3.623931 3.266930 19 H 6.376598 6.758685 6.028238 4.702932 4.128676 20 H 5.488456 5.489501 4.546529 3.358736 3.353689 6 7 8 9 10 6 C 0.000000 7 H 1.085199 0.000000 8 C 2.494799 2.665946 0.000000 9 C 3.894716 4.188448 1.568811 0.000000 10 H 4.516884 4.623497 2.195583 1.088019 0.000000 11 H 4.045674 4.562819 2.206996 1.086898 1.774300 12 H 2.647717 2.427257 1.090814 2.183199 2.301465 13 H 3.385480 4.285856 2.800650 2.728804 3.704764 14 H 3.851318 4.936511 4.708147 5.085305 6.007013 15 H 3.390922 4.283478 5.402700 6.355595 7.172493 16 H 2.144034 2.461194 4.638208 6.005593 6.624313 17 H 2.833163 2.848346 1.113626 2.210541 2.848519 18 B 4.460618 4.719420 2.195012 1.544508 2.253527 19 H 5.144412 5.179764 2.843175 2.381432 2.665684 20 H 4.553694 4.998588 2.767915 2.377506 3.296442 11 12 13 14 15 11 H 0.000000 12 H 2.889545 0.000000 13 H 2.087190 3.742183 0.000000 14 H 4.436978 5.482865 2.452911 0.000000 15 H 5.986547 5.858208 4.280253 2.478597 0.000000 16 H 6.022091 4.696491 4.943880 4.285864 2.483164 17 H 3.006005 1.721919 3.359759 5.175657 5.757583 18 B 2.269879 2.986029 3.207678 5.529701 6.851669 19 H 3.295811 3.335838 4.381023 6.655251 7.805927 20 H 2.709351 3.755185 2.853774 4.974707 6.451497 16 17 18 19 20 16 H 0.000000 17 H 4.864580 0.000000 18 B 6.529032 2.019407 0.000000 19 H 7.210894 2.374137 1.193019 0.000000 20 H 6.451328 2.463069 1.192767 2.057652 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0548974 1.0132921 0.8695311 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.9231641687 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000018 -0.000072 0.000000 Rot= 1.000000 0.000038 -0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.395971960 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19914577D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.20D-09 4.62D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.21D-12 2.38D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.26D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000443781 -0.000412047 0.000304949 2 6 -0.000121021 -0.000345543 0.000305023 3 6 0.000043490 0.000095919 -0.000040895 4 6 -0.000149836 0.000384478 -0.000370732 5 6 -0.000415196 0.000199405 -0.000359987 6 6 -0.000625686 -0.000138019 -0.000008528 7 1 -0.000078799 -0.000025340 0.000000202 8 6 -0.000493161 -0.000261081 -0.000659524 9 6 -0.000367544 0.000727543 -0.000084781 10 1 -0.000025138 0.000030778 0.000024122 11 1 -0.000059383 0.000055339 -0.000010890 12 1 -0.000040727 -0.000176157 0.000044257 13 1 -0.000004347 0.000056229 -0.000047538 14 1 0.000029591 0.000015965 -0.000004498 15 1 0.000002026 -0.000052037 0.000045151 16 1 -0.000047853 -0.000061135 0.000045498 17 1 -0.000066271 -0.000090220 -0.000192494 18 5 0.002293805 0.000002454 0.000832749 19 1 0.000317086 -0.000046949 0.000116601 20 1 0.000252745 0.000040417 0.000061315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293805 RMS 0.000396602 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000647( 1) 3 C 2 0.000787( 2) 1 0.004293( 20) 4 C 3 0.000425( 3) 2 0.003688( 21) 1 0.008098( 38) 0 5 C 4 -0.000720( 4) 3 0.002119( 22) 2 0.003537( 39) 0 6 C 1 0.000340( 5) 2 0.002629( 23) 3 0.003493( 40) 0 7 H 6 -0.000000( 6) 1 -0.000161( 24) 2 -0.000045( 41) 0 8 C 5 0.001455( 7) 6 0.003027( 25) 1 0.000029( 42) 0 9 C 8 0.002281( 8) 5 0.000544( 26) 6 -0.002810( 43) 0 10 H 9 -0.000044( 9) 8 -0.000005( 27) 5 0.000024( 44) 0 11 H 9 -0.000032( 10) 8 -0.000135( 28) 5 -0.000064( 45) 0 12 H 8 -0.000036( 11) 5 -0.000087( 29) 6 -0.000331( 46) 0 13 H 4 -0.000027( 12) 5 -0.000080( 30) 6 0.000100( 47) 0 14 H 3 -0.000004( 13) 4 -0.000061( 31) 5 0.000029( 48) 0 15 H 2 0.000021( 14) 1 0.000082( 32) 6 0.000092( 49) 0 16 H 1 0.000018( 15) 2 -0.000130( 33) 3 -0.000108( 50) 0 17 H 8 -0.000091( 16) 2 0.000186( 34) 3 -0.000643( 51) 0 18 B 9 0.000026( 17) 2 0.007777( 35) 3 0.006251( 52) 0 19 H 18 0.000122( 18) 1 0.000169( 36) 2 -0.000053( 53) 0 20 H 18 0.000077( 19) 19 -0.000493( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008097714 RMS 0.002197820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.57586 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424220 -0.117819 -0.239452 2 6 0 -2.384857 -0.105139 1.151579 3 6 0 -1.155364 -0.096854 1.798673 4 6 0 0.028398 -0.093696 1.064549 5 6 0 0.001299 -0.103561 -0.329175 6 6 0 -1.242263 -0.118816 -0.967439 7 1 0 -1.282615 -0.126229 -2.051866 8 6 0 1.240721 -0.028929 -1.196050 9 6 0 2.619406 -0.417337 -0.555708 10 1 0 3.162161 -1.090630 -1.216011 11 1 0 2.480866 -0.895949 0.410317 12 1 0 1.096662 -0.609717 -2.108126 13 1 0 0.973567 -0.068841 1.591604 14 1 0 -1.112556 -0.087265 2.881551 15 1 0 -3.304436 -0.103603 1.724396 16 1 0 -3.375991 -0.127930 -0.757642 17 1 0 1.281081 1.017218 -1.574633 18 5 0 3.045588 1.067160 -0.578578 19 1 0 3.609246 1.518042 -1.528497 20 1 0 2.696072 1.802425 0.293191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391646 0.000000 3 C 2.400914 1.389406 0.000000 4 C 2.777830 2.414851 1.392925 0.000000 5 C 2.427220 2.808270 2.421911 1.394023 0.000000 6 C 1.388160 2.407477 2.767563 2.396703 1.397877 7 H 2.142004 3.387838 3.852753 3.381104 2.148631 8 C 3.788770 4.319952 3.835910 2.565975 1.514334 9 C 5.062400 5.296692 4.460349 3.072995 2.646555 10 H 5.753928 6.111144 5.358818 4.001912 3.428094 11 H 5.008749 4.984989 3.973444 2.661997 2.706101 12 H 4.016282 4.795962 4.538472 3.387231 2.149576 13 H 3.860068 3.387322 2.139161 1.082473 2.153115 14 H 3.385565 2.147526 1.083766 2.145533 3.398485 15 H 2.152134 1.083396 2.150365 3.397540 3.891663 16 H 1.083739 2.151277 3.386280 3.861531 3.404448 17 H 4.098814 4.704361 4.307739 3.125480 2.108353 18 B 5.606959 5.818717 4.965305 3.626416 3.271160 19 H 6.382820 6.763638 6.031539 4.705748 4.133431 20 H 5.494401 5.494677 4.550527 3.362552 3.358858 6 7 8 9 10 6 C 0.000000 7 H 1.085203 0.000000 8 C 2.495106 2.666293 0.000000 9 C 3.895013 4.189153 1.568971 0.000000 10 H 4.517207 4.624366 2.195344 1.088074 0.000000 11 H 4.045225 4.562742 2.206830 1.086954 1.773980 12 H 2.648155 2.428556 1.090849 2.183063 2.300746 13 H 3.385425 4.285852 2.800710 2.727854 3.703606 14 H 3.851304 4.936501 4.708306 5.084411 6.005827 15 H 3.390982 4.283507 5.403058 6.355250 7.171965 16 H 2.144036 2.461146 4.638538 6.005774 6.624524 17 H 2.833112 2.847413 1.113274 2.210717 2.847823 18 B 4.465806 4.725262 2.200052 1.544631 2.252991 19 H 5.150848 5.187278 2.848429 2.381553 2.665089 20 H 4.559698 5.004893 2.773038 2.377783 3.296164 11 12 13 14 15 11 H 0.000000 12 H 2.887994 0.000000 13 H 2.086024 3.741083 0.000000 14 H 4.435499 5.481831 2.452796 0.000000 15 H 5.985343 5.857819 4.280204 2.478630 0.000000 16 H 6.021359 4.696866 4.943794 4.285850 2.483189 17 H 3.006613 1.722075 3.361420 5.177543 5.759062 18 B 2.269498 2.991613 3.208342 5.531306 6.855449 19 H 3.295390 3.343113 4.381784 6.657398 7.810893 20 H 2.709475 3.760700 2.855615 4.977568 6.456577 16 17 18 19 20 16 H 0.000000 17 H 4.864890 0.000000 18 B 6.534293 2.026846 0.000000 19 H 7.217823 2.381870 1.193043 0.000000 20 H 6.457590 2.471339 1.192794 2.057501 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0544822 1.0126591 0.8689276 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8609839762 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000019 -0.000072 0.000000 Rot= 1.000000 0.000037 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396013305 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19886942D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.21D-09 4.65D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.24D-12 2.39D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.27D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000429463 -0.000407361 0.000295825 2 6 -0.000115660 -0.000339403 0.000295646 3 6 0.000043544 0.000102065 -0.000039833 4 6 -0.000144003 0.000386635 -0.000359474 5 6 -0.000402984 0.000197937 -0.000348972 6 6 -0.000606387 -0.000136393 -0.000007840 7 1 -0.000076328 -0.000025179 0.000000254 8 6 -0.000482543 -0.000258442 -0.000643457 9 6 -0.000359370 0.000706086 -0.000099404 10 1 -0.000024212 0.000031339 0.000020819 11 1 -0.000057189 0.000052122 -0.000012661 12 1 -0.000040538 -0.000170814 0.000043242 13 1 -0.000004070 0.000056338 -0.000046219 14 1 0.000028760 0.000016684 -0.000004394 15 1 0.000002149 -0.000051354 0.000043794 16 1 -0.000046310 -0.000060602 0.000044169 17 1 -0.000064442 -0.000088226 -0.000187088 18 5 0.002223057 -0.000003283 0.000825684 19 1 0.000309176 -0.000045053 0.000116640 20 1 0.000246812 0.000036905 0.000063269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223057 RMS 0.000386059 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000625( 1) 3 C 2 0.000760( 2) 1 0.004147( 20) 4 C 3 0.000412( 3) 2 0.003554( 21) 1 0.007895( 38) 0 5 C 4 -0.000695( 4) 3 0.002044( 22) 2 0.003432( 39) 0 6 C 1 0.000327( 5) 2 0.002544( 23) 3 0.003400( 40) 0 7 H 6 -0.000000( 6) 1 -0.000156( 24) 2 -0.000045( 41) 0 8 C 5 0.001407( 7) 6 0.002927( 25) 1 0.000025( 42) 0 9 C 8 0.002212( 8) 5 0.000528( 26) 6 -0.002726( 43) 0 10 H 9 -0.000042( 9) 8 -0.000009( 27) 5 0.000027( 44) 0 11 H 9 -0.000033( 10) 8 -0.000129( 28) 5 -0.000059( 45) 0 12 H 8 -0.000036( 11) 5 -0.000086( 29) 6 -0.000321( 46) 0 13 H 4 -0.000027( 12) 5 -0.000078( 30) 6 0.000100( 47) 0 14 H 3 -0.000004( 13) 4 -0.000059( 31) 5 0.000030( 48) 0 15 H 2 0.000020( 14) 1 0.000080( 32) 6 0.000091( 49) 0 16 H 1 0.000018( 15) 2 -0.000126( 33) 3 -0.000107( 50) 0 17 H 8 -0.000089( 16) 2 0.000181( 34) 3 -0.000625( 51) 0 18 B 9 0.000016( 17) 2 0.007522( 35) 3 0.006144( 52) 0 19 H 18 0.000117( 18) 1 0.000171( 36) 2 -0.000042( 53) 0 20 H 18 0.000078( 19) 19 -0.000477( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007894972 RMS 0.002135782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.61565 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424953 -0.118521 -0.238946 2 6 0 -2.385053 -0.105722 1.152084 3 6 0 -1.155289 -0.096671 1.798605 4 6 0 0.028153 -0.093024 1.063935 5 6 0 0.000611 -0.103220 -0.329771 6 6 0 -1.243299 -0.119052 -0.967452 7 1 0 -1.284167 -0.126748 -2.051863 8 6 0 1.239894 -0.029372 -1.197148 9 6 0 2.618790 -0.416133 -0.555892 10 1 0 3.161672 -1.089980 -1.215616 11 1 0 2.479707 -0.894909 0.410038 12 1 0 1.095818 -0.613229 -2.107301 13 1 0 0.973488 -0.067677 1.590664 14 1 0 -1.111971 -0.086913 2.881463 15 1 0 -3.304392 -0.104656 1.725288 16 1 0 -3.376934 -0.129176 -0.756745 17 1 0 1.279766 1.015438 -1.578449 18 5 0 3.049726 1.067149 -0.577022 19 1 0 3.615548 1.517142 -1.526107 20 1 0 2.701096 1.803155 0.294515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391661 0.000000 3 C 2.400862 1.389385 0.000000 4 C 2.777747 2.414849 1.392942 0.000000 5 C 2.427312 2.808432 2.422009 1.394015 0.000000 6 C 1.388174 2.407533 2.767547 2.396623 1.397927 7 H 2.141991 3.387871 3.852741 3.381053 2.148676 8 C 3.789089 4.320296 3.836139 2.566098 1.514470 9 C 5.062447 5.296412 4.459751 3.072399 2.646489 10 H 5.753954 6.110722 5.358016 4.001151 3.427933 11 H 5.007958 4.983908 3.972215 2.660962 2.705551 12 H 4.016381 4.795583 4.537666 3.386334 2.149233 13 H 3.859982 3.387270 2.139105 1.082471 2.153096 14 H 3.385539 2.147520 1.083768 2.145536 3.398547 15 H 2.152167 1.083397 2.150368 3.397555 3.891826 16 H 1.083742 2.151280 3.386233 3.861451 3.404525 17 H 4.099399 4.705710 4.309382 3.126886 2.108751 18 B 5.611793 5.822565 4.967920 3.628863 3.275363 19 H 6.389040 6.768575 6.034814 4.708541 4.138184 20 H 5.500345 5.499832 4.554485 3.366322 3.364018 6 7 8 9 10 6 C 0.000000 7 H 1.085208 0.000000 8 C 2.495405 2.666627 0.000000 9 C 3.895300 4.189838 1.569123 0.000000 10 H 4.517527 4.625214 2.195099 1.088129 0.000000 11 H 4.044775 4.562650 2.206658 1.087010 1.773663 12 H 2.648572 2.429829 1.090883 2.182925 2.300031 13 H 3.385371 4.285848 2.800774 2.726929 3.702494 14 H 3.851288 4.936490 4.708464 5.083539 6.004683 15 H 3.391041 4.283534 5.403409 6.354910 7.171454 16 H 2.144038 2.461099 4.638859 6.005946 6.624732 17 H 2.833062 2.846482 1.112928 2.210884 2.847104 18 B 4.470970 4.731086 2.205087 1.544759 2.252452 19 H 5.157288 5.194805 2.853709 2.381680 2.664487 20 H 4.565708 5.011221 2.778187 2.378068 3.295884 11 12 13 14 15 11 H 0.000000 12 H 2.886431 0.000000 13 H 2.084919 3.739991 0.000000 14 H 4.434067 5.480794 2.452686 0.000000 15 H 5.984161 5.857408 4.280158 2.478662 0.000000 16 H 6.020629 4.697214 4.943711 4.285837 2.483213 17 H 3.007219 1.722231 3.363068 5.179420 5.760538 18 B 2.269115 2.997196 3.208966 5.532874 6.859197 19 H 3.294964 3.350419 4.382510 6.659511 7.815841 20 H 2.709596 3.766238 2.857384 4.980375 6.461636 16 17 18 19 20 16 H 0.000000 17 H 4.865202 0.000000 18 B 6.539530 2.034279 0.000000 19 H 7.224755 2.389629 1.193067 0.000000 20 H 6.463861 2.479652 1.192822 2.057350 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0540619 1.0120318 0.8683271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.7992596802 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000020 -0.000072 0.000001 Rot= 1.000000 0.000036 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396053572 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19853635D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 4.68D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.27D-12 2.40D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.29D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000415492 -0.000402672 0.000286989 2 6 -0.000110377 -0.000332920 0.000286564 3 6 0.000043695 0.000108110 -0.000038827 4 6 -0.000138245 0.000388359 -0.000348606 5 6 -0.000391019 0.000196216 -0.000338340 6 6 -0.000587581 -0.000135135 -0.000007182 7 1 -0.000073928 -0.000025063 0.000000303 8 6 -0.000472102 -0.000255609 -0.000627899 9 6 -0.000351165 0.000685051 -0.000113577 10 1 -0.000023285 0.000031897 0.000017579 11 1 -0.000055050 0.000048937 -0.000014403 12 1 -0.000040325 -0.000165600 0.000042221 13 1 -0.000003791 0.000056395 -0.000044946 14 1 0.000027965 0.000017397 -0.000004295 15 1 0.000002276 -0.000050604 0.000042480 16 1 -0.000044806 -0.000060061 0.000042882 17 1 -0.000062673 -0.000086256 -0.000181819 18 5 0.002153678 -0.000008755 0.000819022 19 1 0.000301333 -0.000043148 0.000116668 20 1 0.000240890 0.000033460 0.000065184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153678 RMS 0.000375769 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000603( 1) 3 C 2 0.000734( 2) 1 0.004003( 20) 4 C 3 0.000398( 3) 2 0.003422( 21) 1 0.007698( 38) 0 5 C 4 -0.000671( 4) 3 0.001969( 22) 2 0.003331( 39) 0 6 C 1 0.000315( 5) 2 0.002461( 23) 3 0.003309( 40) 0 7 H 6 -0.000000( 6) 1 -0.000151( 24) 2 -0.000045( 41) 0 8 C 5 0.001359( 7) 6 0.002830( 25) 1 0.000022( 42) 0 9 C 8 0.002145( 8) 5 0.000511( 26) 6 -0.002644( 43) 0 10 H 9 -0.000040( 9) 8 -0.000013( 27) 5 0.000029( 44) 0 11 H 9 -0.000033( 10) 8 -0.000123( 28) 5 -0.000053( 45) 0 12 H 8 -0.000035( 11) 5 -0.000086( 29) 6 -0.000311( 46) 0 13 H 4 -0.000026( 12) 5 -0.000076( 30) 6 0.000100( 47) 0 14 H 3 -0.000004( 13) 4 -0.000057( 31) 5 0.000031( 48) 0 15 H 2 0.000019( 14) 1 0.000078( 32) 6 0.000090( 49) 0 16 H 1 0.000017( 15) 2 -0.000122( 33) 3 -0.000106( 50) 0 17 H 8 -0.000087( 16) 2 0.000176( 34) 3 -0.000608( 51) 0 18 B 9 0.000007( 17) 2 0.007270( 35) 3 0.006040( 52) 0 19 H 18 0.000112( 18) 1 0.000173( 36) 2 -0.000031( 53) 0 20 H 18 0.000078( 19) 19 -0.000460( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007698187 RMS 0.002075281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.65544 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425681 -0.119234 -0.238443 2 6 0 -2.385245 -0.106309 1.152586 3 6 0 -1.155211 -0.096473 1.798536 4 6 0 0.027912 -0.092331 1.063324 5 6 0 -0.000075 -0.102873 -0.330363 6 6 0 -1.244328 -0.119292 -0.967464 7 1 0 -1.285710 -0.127278 -2.051858 8 6 0 1.239062 -0.029821 -1.198248 9 6 0 2.618172 -0.414935 -0.556105 10 1 0 3.161189 -1.089300 -1.215279 11 1 0 2.478561 -0.893909 0.409714 12 1 0 1.094957 -0.616727 -2.106474 13 1 0 0.973413 -0.066481 1.589725 14 1 0 -1.111386 -0.086536 2.881374 15 1 0 -3.304345 -0.105720 1.726176 16 1 0 -3.377871 -0.130444 -0.755850 17 1 0 1.278453 1.013652 -1.582258 18 5 0 3.053842 1.067128 -0.575437 19 1 0 3.621854 1.516260 -1.523652 20 1 0 2.706130 1.803832 0.295914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391677 0.000000 3 C 2.400811 1.389364 0.000000 4 C 2.777667 2.414848 1.392959 0.000000 5 C 2.427402 2.808592 2.422105 1.394008 0.000000 6 C 1.388188 2.407586 2.767530 2.396544 1.397975 7 H 2.141979 3.387902 3.852729 3.381003 2.148720 8 C 3.789401 4.320634 3.836366 2.566222 1.514602 9 C 5.062489 5.296136 4.459167 3.071818 2.646423 10 H 5.753986 6.110318 5.357247 4.000425 3.427784 11 H 5.007176 4.982849 3.971024 2.659965 2.705012 12 H 4.016457 4.795186 4.536852 3.385439 2.148886 13 H 3.859899 3.387220 2.139051 1.082469 2.153077 14 H 3.385513 2.147514 1.083770 2.145540 3.398608 15 H 2.152199 1.083397 2.150372 3.397571 3.891987 16 H 1.083745 2.151283 3.386187 3.861373 3.404601 17 H 4.099985 4.707055 4.311017 3.128283 2.109147 18 B 5.616599 5.826378 4.970497 3.631272 3.279538 19 H 6.395254 6.773494 6.038062 4.711308 4.142933 20 H 5.506287 5.504964 4.558397 3.370045 3.369168 6 7 8 9 10 6 C 0.000000 7 H 1.085213 0.000000 8 C 2.495695 2.666950 0.000000 9 C 3.895578 4.190503 1.569268 0.000000 10 H 4.517844 4.626042 2.194848 1.088185 0.000000 11 H 4.044324 4.562543 2.206478 1.087067 1.773347 12 H 2.648970 2.431073 1.090917 2.182785 2.299320 13 H 3.385319 4.285844 2.800840 2.726030 3.701428 14 H 3.851273 4.936479 4.708624 5.082687 6.003582 15 H 3.391098 4.283561 5.403754 6.354575 7.170963 16 H 2.144040 2.461054 4.639172 6.006110 6.624937 17 H 2.833012 2.845554 1.112588 2.211040 2.846362 18 B 4.476108 4.736891 2.210117 1.544893 2.251911 19 H 5.163730 5.202346 2.859012 2.381814 2.663878 20 H 4.571723 5.017570 2.783360 2.378360 3.295602 11 12 13 14 15 11 H 0.000000 12 H 2.884856 0.000000 13 H 2.083875 3.738908 0.000000 14 H 4.432683 5.479752 2.452579 0.000000 15 H 5.983002 5.856978 4.280113 2.478693 0.000000 16 H 6.019902 4.697536 4.943631 4.285823 2.483238 17 H 3.007824 1.722385 3.364701 5.181289 5.762010 18 B 2.268731 3.002778 3.209546 5.534402 6.862910 19 H 3.294531 3.357756 4.383198 6.661589 7.820769 20 H 2.709713 3.771797 2.859078 4.983124 6.466672 16 17 18 19 20 16 H 0.000000 17 H 4.865517 0.000000 18 B 6.544743 2.041704 0.000000 19 H 7.231687 2.397411 1.193092 0.000000 20 H 6.470139 2.488007 1.192849 2.057199 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0536353 1.0114105 0.8677297 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.7379993766 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000021 -0.000073 0.000001 Rot= 1.000000 0.000035 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396092787 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19814731D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 4.71D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.29D-12 2.41D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.34D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000401861 -0.000397979 0.000278442 2 6 -0.000105161 -0.000326112 0.000277776 3 6 0.000043955 0.000114055 -0.000037879 4 6 -0.000132555 0.000389666 -0.000338133 5 6 -0.000379301 0.000194251 -0.000328094 6 6 -0.000569266 -0.000134226 -0.000006561 7 1 -0.000071596 -0.000024990 0.000000349 8 6 -0.000461836 -0.000252601 -0.000612840 9 6 -0.000342954 0.000664433 -0.000127288 10 1 -0.000022357 0.000032453 0.000014404 11 1 -0.000052965 0.000045788 -0.000016113 12 1 -0.000040090 -0.000160514 0.000041194 13 1 -0.000003510 0.000056402 -0.000043719 14 1 0.000027207 0.000018104 -0.000004201 15 1 0.000002409 -0.000049788 0.000041210 16 1 -0.000043341 -0.000059512 0.000041636 17 1 -0.000060961 -0.000084310 -0.000176686 18 5 0.002085642 -0.000013965 0.000812757 19 1 0.000293559 -0.000041236 0.000116686 20 1 0.000234981 0.000030082 0.000067061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085642 RMS 0.000365730 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000582( 1) 3 C 2 0.000709( 2) 1 0.003863( 20) 4 C 3 0.000385( 3) 2 0.003292( 21) 1 0.007507( 38) 0 5 C 4 -0.000648( 4) 3 0.001896( 22) 2 0.003233( 39) 0 6 C 1 0.000303( 5) 2 0.002380( 23) 3 0.003220( 40) 0 7 H 6 -0.000000( 6) 1 -0.000147( 24) 2 -0.000045( 41) 0 8 C 5 0.001313( 7) 6 0.002737( 25) 1 0.000021( 42) 0 9 C 8 0.002080( 8) 5 0.000493( 26) 6 -0.002564( 43) 0 10 H 9 -0.000037( 9) 8 -0.000017( 27) 5 0.000032( 44) 0 11 H 9 -0.000034( 10) 8 -0.000117( 28) 5 -0.000048( 45) 0 12 H 8 -0.000034( 11) 5 -0.000085( 29) 6 -0.000302( 46) 0 13 H 4 -0.000025( 12) 5 -0.000074( 30) 6 0.000100( 47) 0 14 H 3 -0.000004( 13) 4 -0.000056( 31) 5 0.000032( 48) 0 15 H 2 0.000019( 14) 1 0.000076( 32) 6 0.000088( 49) 0 16 H 1 0.000016( 15) 2 -0.000118( 33) 3 -0.000105( 50) 0 17 H 8 -0.000085( 16) 2 0.000171( 34) 3 -0.000590( 51) 0 18 B 9 -0.000002( 17) 2 0.007023( 35) 3 0.005938( 52) 0 19 H 18 0.000107( 18) 1 0.000175( 36) 2 -0.000021( 53) 0 20 H 18 0.000079( 19) 19 -0.000445( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007507311 RMS 0.002016304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.69523 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426403 -0.119957 -0.237941 2 6 0 -2.385433 -0.106899 1.153086 3 6 0 -1.155130 -0.096259 1.798468 4 6 0 0.027675 -0.091618 1.062714 5 6 0 -0.000757 -0.102520 -0.330954 6 6 0 -1.245353 -0.119537 -0.967476 7 1 0 -1.287244 -0.127822 -2.051852 8 6 0 1.238227 -0.030277 -1.199350 9 6 0 2.617552 -0.413741 -0.556349 10 1 0 3.160714 -1.088590 -1.215000 11 1 0 2.477430 -0.892950 0.409345 12 1 0 1.094077 -0.620209 -2.105648 13 1 0 0.973342 -0.065254 1.588788 14 1 0 -1.110801 -0.086134 2.881285 15 1 0 -3.304293 -0.106795 1.727061 16 1 0 -3.378802 -0.131734 -0.754958 17 1 0 1.277141 1.011860 -1.586059 18 5 0 3.057934 1.067097 -0.573821 19 1 0 3.628162 1.515395 -1.521131 20 1 0 2.711171 1.804454 0.297392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391692 0.000000 3 C 2.400762 1.389344 0.000000 4 C 2.777590 2.414848 1.392976 0.000000 5 C 2.427491 2.808749 2.422200 1.394001 0.000000 6 C 1.388200 2.407639 2.767513 2.396466 1.398023 7 H 2.141966 3.387932 3.852716 3.380954 2.148763 8 C 3.789705 4.320965 3.836591 2.566347 1.514733 9 C 5.062526 5.295864 4.458597 3.071252 2.646357 10 H 5.754022 6.109934 5.356511 3.999733 3.427648 11 H 5.006403 4.981813 3.969870 2.659008 2.704484 12 H 4.016511 4.794771 4.536031 3.384545 2.148536 13 H 3.859818 3.387173 2.139000 1.082467 2.153059 14 H 3.385488 2.147508 1.083772 2.145544 3.398668 15 H 2.152231 1.083398 2.150375 3.397587 3.892144 16 H 1.083747 2.151286 3.386142 3.861298 3.404675 17 H 4.100570 4.708395 4.312644 3.129669 2.109540 18 B 5.621376 5.830155 4.973033 3.633640 3.283684 19 H 6.401461 6.778392 6.041279 4.714049 4.147677 20 H 5.512224 5.510068 4.562261 3.373716 3.374304 6 7 8 9 10 6 C 0.000000 7 H 1.085217 0.000000 8 C 2.495978 2.667261 0.000000 9 C 3.895846 4.191147 1.569405 0.000000 10 H 4.518158 4.626848 2.194590 1.088240 0.000000 11 H 4.043873 4.562420 2.206293 1.087124 1.773034 12 H 2.649348 2.432290 1.090951 2.182643 2.298612 13 H 3.385267 4.285840 2.800911 2.725157 3.700410 14 H 3.851257 4.936468 4.708784 5.081857 6.002525 15 H 3.391154 4.283586 5.404094 6.354244 7.170492 16 H 2.144042 2.461008 4.639476 6.006266 6.625139 17 H 2.832963 2.844629 1.112254 2.211186 2.845597 18 B 4.481221 4.742676 2.215140 1.545032 2.251368 19 H 5.170172 5.209899 2.864338 2.381954 2.663261 20 H 4.577741 5.023939 2.788555 2.378661 3.295318 11 12 13 14 15 11 H 0.000000 12 H 2.883268 0.000000 13 H 2.082894 3.737834 0.000000 14 H 4.431348 5.478707 2.452476 0.000000 15 H 5.981867 5.856527 4.280071 2.478723 0.000000 16 H 6.019177 4.697831 4.943553 4.285810 2.483262 17 H 3.008426 1.722538 3.366321 5.183148 5.763479 18 B 2.268344 3.008359 3.210081 5.535888 6.866586 19 H 3.294093 3.365122 4.383847 6.663628 7.825674 20 H 2.709826 3.777378 2.860692 4.985810 6.471679 16 17 18 19 20 16 H 0.000000 17 H 4.865834 0.000000 18 B 6.549929 2.049121 0.000000 19 H 7.238618 2.405215 1.193117 0.000000 20 H 6.476421 2.496404 1.192876 2.057050 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0532016 1.0107955 0.8671356 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.6772126922 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000022 -0.000073 0.000001 Rot= 1.000000 0.000034 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396130975 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19770300D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 4.73D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.32D-12 2.42D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.36D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000388564 -0.000393280 0.000270179 2 6 -0.000099999 -0.000318997 0.000269278 3 6 0.000044335 0.000119899 -0.000036992 4 6 -0.000126924 0.000390569 -0.000328058 5 6 -0.000367831 0.000192050 -0.000318236 6 6 -0.000551437 -0.000133648 -0.000005981 7 1 -0.000069335 -0.000024957 0.000000393 8 6 -0.000451744 -0.000249441 -0.000598276 9 6 -0.000334759 0.000644230 -0.000140528 10 1 -0.000021430 0.000033007 0.000011297 11 1 -0.000050936 0.000042675 -0.000017791 12 1 -0.000039831 -0.000155555 0.000040162 13 1 -0.000003227 0.000056361 -0.000042539 14 1 0.000026486 0.000018803 -0.000004113 15 1 0.000002548 -0.000048911 0.000039983 16 1 -0.000041914 -0.000058954 0.000040432 17 1 -0.000059303 -0.000082388 -0.000171685 18 5 0.002018921 -0.000018916 0.000806881 19 1 0.000285856 -0.000039319 0.000116693 20 1 0.000229089 0.000026772 0.000068899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018921 RMS 0.000355941 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000563( 1) 3 C 2 0.000684( 2) 1 0.003726( 20) 4 C 3 0.000371( 3) 2 0.003165( 21) 1 0.007322( 38) 0 5 C 4 -0.000625( 4) 3 0.001822( 22) 2 0.003139( 39) 0 6 C 1 0.000292( 5) 2 0.002303( 23) 3 0.003134( 40) 0 7 H 6 -0.000000( 6) 1 -0.000142( 24) 2 -0.000045( 41) 0 8 C 5 0.001268( 7) 6 0.002647( 25) 1 0.000020( 42) 0 9 C 8 0.002015( 8) 5 0.000475( 26) 6 -0.002487( 43) 0 10 H 9 -0.000035( 9) 8 -0.000020( 27) 5 0.000035( 44) 0 11 H 9 -0.000034( 10) 8 -0.000112( 28) 5 -0.000043( 45) 0 12 H 8 -0.000033( 11) 5 -0.000085( 29) 6 -0.000293( 46) 0 13 H 4 -0.000024( 12) 5 -0.000072( 30) 6 0.000100( 47) 0 14 H 3 -0.000004( 13) 4 -0.000054( 31) 5 0.000034( 48) 0 15 H 2 0.000018( 14) 1 0.000073( 32) 6 0.000087( 49) 0 16 H 1 0.000016( 15) 2 -0.000115( 33) 3 -0.000104( 50) 0 17 H 8 -0.000083( 16) 2 0.000166( 34) 3 -0.000574( 51) 0 18 B 9 -0.000011( 17) 2 0.006780( 35) 3 0.005839( 52) 0 19 H 18 0.000102( 18) 1 0.000177( 36) 2 -0.000011( 53) 0 20 H 18 0.000079( 19) 19 -0.000429( 37) 1 -0.000233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007322290 RMS 0.001958838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.73502 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427120 -0.120691 -0.237441 2 6 0 -2.385616 -0.107491 1.153584 3 6 0 -1.155046 -0.096029 1.798399 4 6 0 0.027442 -0.090884 1.062107 5 6 0 -0.001437 -0.102162 -0.331542 6 6 0 -1.246372 -0.119787 -0.967486 7 1 0 -1.288770 -0.128380 -2.051845 8 6 0 1.237389 -0.030739 -1.200456 9 6 0 2.616931 -0.412553 -0.556624 10 1 0 3.160246 -1.087848 -1.214783 11 1 0 2.476312 -0.892034 0.408928 12 1 0 1.093180 -0.623676 -2.104821 13 1 0 0.973276 -0.063995 1.587850 14 1 0 -1.110216 -0.085706 2.881196 15 1 0 -3.304237 -0.107878 1.727943 16 1 0 -3.379726 -0.133046 -0.754068 17 1 0 1.275831 1.010063 -1.589852 18 5 0 3.062001 1.067054 -0.572174 19 1 0 3.634468 1.514551 -1.518543 20 1 0 2.716217 1.805020 0.298950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391707 0.000000 3 C 2.400714 1.389324 0.000000 4 C 2.777515 2.414848 1.392993 0.000000 5 C 2.427578 2.808902 2.422292 1.393994 0.000000 6 C 1.388212 2.407689 2.767495 2.396390 1.398069 7 H 2.141953 3.387961 3.852702 3.380906 2.148804 8 C 3.790002 4.321291 3.836814 2.566473 1.514861 9 C 5.062560 5.295596 4.458041 3.070702 2.646291 10 H 5.754064 6.109570 5.355811 3.999078 3.427526 11 H 5.005638 4.980799 3.968755 2.658091 2.703967 12 H 4.016543 4.794338 4.535203 3.383652 2.148182 13 H 3.859741 3.387127 2.138951 1.082465 2.153042 14 H 3.385463 2.147501 1.083773 2.145548 3.398727 15 H 2.152262 1.083399 2.150378 3.397603 3.892299 16 H 1.083750 2.151289 3.386099 3.861226 3.404749 17 H 4.101155 4.709730 4.314261 3.131046 2.109930 18 B 5.626121 5.833894 4.975526 3.635965 3.287799 19 H 6.407659 6.783265 6.044462 4.716759 4.152414 20 H 5.518151 5.515142 4.566071 3.377332 3.379424 6 7 8 9 10 6 C 0.000000 7 H 1.085222 0.000000 8 C 2.496251 2.667560 0.000000 9 C 3.896104 4.191771 1.569535 0.000000 10 H 4.518471 4.627634 2.194326 1.088296 0.000000 11 H 4.043422 4.562282 2.206100 1.087182 1.772722 12 H 2.649706 2.433478 1.090984 2.182499 2.297909 13 H 3.385217 4.285835 2.800984 2.724310 3.699441 14 H 3.851241 4.936456 4.708944 5.081049 6.001515 15 H 3.391207 4.283611 5.404427 6.353919 7.170043 16 H 2.144043 2.460964 4.639771 6.006413 6.625340 17 H 2.832915 2.843707 1.111925 2.211323 2.844807 18 B 4.486306 4.748442 2.220157 1.545176 2.250822 19 H 5.176613 5.217462 2.869685 2.382100 2.662637 20 H 4.583760 5.030328 2.793772 2.378969 3.295031 11 12 13 14 15 11 H 0.000000 12 H 2.881667 0.000000 13 H 2.081976 3.736769 0.000000 14 H 4.430063 5.477658 2.452377 0.000000 15 H 5.980756 5.856057 4.280031 2.478752 0.000000 16 H 6.018455 4.698100 4.943478 4.285798 2.483286 17 H 3.009028 1.722689 3.367927 5.184998 5.764944 18 B 2.267955 3.013939 3.210568 5.537329 6.870224 19 H 3.293649 3.372518 4.384453 6.665625 7.830554 20 H 2.709936 3.782979 2.862223 4.988430 6.476655 16 17 18 19 20 16 H 0.000000 17 H 4.866153 0.000000 18 B 6.555087 2.056531 0.000000 19 H 7.245544 2.413040 1.193142 0.000000 20 H 6.482705 2.504843 1.192903 2.056900 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527597 1.0101870 0.8665449 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.6169108378 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000023 -0.000073 0.000001 Rot= 1.000000 0.000033 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396168161 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19720404D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.22D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 4.75D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.35D-12 2.42D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000375596 -0.000388575 0.000262201 2 6 -0.000094882 -0.000311593 0.000261069 3 6 0.000044845 0.000125641 -0.000036168 4 6 -0.000121347 0.000391083 -0.000318384 5 6 -0.000356608 0.000189623 -0.000308769 6 6 -0.000534092 -0.000133383 -0.000005445 7 1 -0.000067142 -0.000024961 0.000000433 8 6 -0.000441825 -0.000246148 -0.000584198 9 6 -0.000326601 0.000624436 -0.000153286 10 1 -0.000020505 0.000033558 0.000008261 11 1 -0.000048963 0.000039600 -0.000019435 12 1 -0.000039551 -0.000150720 0.000039125 13 1 -0.000002941 0.000056275 -0.000041406 14 1 0.000025804 0.000019495 -0.000004031 15 1 0.000002693 -0.000047975 0.000038799 16 1 -0.000040525 -0.000058389 0.000039271 17 1 -0.000057698 -0.000080491 -0.000166815 18 5 0.001953491 -0.000023609 0.000801388 19 1 0.000278226 -0.000037399 0.000116691 20 1 0.000223214 0.000023531 0.000070699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953491 RMS 0.000346399 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000544( 1) 3 C 2 0.000659( 2) 1 0.003593( 20) 4 C 3 0.000357( 3) 2 0.003039( 21) 1 0.007143( 38) 0 5 C 4 -0.000604( 4) 3 0.001749( 22) 2 0.003048( 39) 0 6 C 1 0.000281( 5) 2 0.002228( 23) 3 0.003050( 40) 0 7 H 6 -0.000000( 6) 1 -0.000138( 24) 2 -0.000045( 41) 0 8 C 5 0.001223( 7) 6 0.002561( 25) 1 0.000021( 42) 0 9 C 8 0.001952( 8) 5 0.000456( 26) 6 -0.002413( 43) 0 10 H 9 -0.000032( 9) 8 -0.000024( 27) 5 0.000037( 44) 0 11 H 9 -0.000035( 10) 8 -0.000106( 28) 5 -0.000037( 45) 0 12 H 8 -0.000032( 11) 5 -0.000084( 29) 6 -0.000284( 46) 0 13 H 4 -0.000023( 12) 5 -0.000071( 30) 6 0.000100( 47) 0 14 H 3 -0.000004( 13) 4 -0.000053( 31) 5 0.000035( 48) 0 15 H 2 0.000017( 14) 1 0.000072( 32) 6 0.000085( 49) 0 16 H 1 0.000015( 15) 2 -0.000111( 33) 3 -0.000103( 50) 0 17 H 8 -0.000081( 16) 2 0.000161( 34) 3 -0.000558( 51) 0 18 B 9 -0.000019( 17) 2 0.006540( 35) 3 0.005743( 52) 0 19 H 18 0.000097( 18) 1 0.000179( 36) 2 -0.000001( 53) 0 20 H 18 0.000079( 19) 19 -0.000413( 37) 1 -0.000232( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007143064 RMS 0.001902872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.77481 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427832 -0.121436 -0.236943 2 6 0 -2.385794 -0.108085 1.154080 3 6 0 -1.154959 -0.095781 1.798331 4 6 0 0.027213 -0.090129 1.061502 5 6 0 -0.002114 -0.101799 -0.332128 6 6 0 -1.247385 -0.120045 -0.967496 7 1 0 -1.290288 -0.128954 -2.051837 8 6 0 1.236546 -0.031207 -1.201565 9 6 0 2.616308 -0.411371 -0.556930 10 1 0 3.159787 -1.087073 -1.214628 11 1 0 2.475209 -0.891164 0.408463 12 1 0 1.092266 -0.627126 -2.103996 13 1 0 0.973214 -0.062704 1.586914 14 1 0 -1.109631 -0.085250 2.881106 15 1 0 -3.304176 -0.108969 1.728822 16 1 0 -3.380644 -0.134380 -0.753181 17 1 0 1.274522 1.008261 -1.593637 18 5 0 3.066041 1.067001 -0.570493 19 1 0 3.640771 1.513728 -1.515885 20 1 0 2.721264 1.805528 0.300591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391721 0.000000 3 C 2.400667 1.389304 0.000000 4 C 2.777443 2.414849 1.393011 0.000000 5 C 2.427664 2.809053 2.422383 1.393987 0.000000 6 C 1.388224 2.407738 2.767477 2.396316 1.398115 7 H 2.141940 3.387989 3.852688 3.380858 2.148844 8 C 3.790291 4.321610 3.837035 2.566599 1.514986 9 C 5.062589 5.295334 4.457500 3.070168 2.646225 10 H 5.754112 6.109227 5.355148 3.998460 3.427417 11 H 5.004882 4.979810 3.967680 2.657217 2.703461 12 H 4.016554 4.793888 4.534369 3.382762 2.147826 13 H 3.859666 3.387084 2.138904 1.082464 2.153024 14 H 3.385438 2.147495 1.083775 2.145553 3.398785 15 H 2.152292 1.083400 2.150381 3.397620 3.892451 16 H 1.083752 2.151293 3.386056 3.861156 3.404822 17 H 4.101739 4.711060 4.315870 3.132412 2.110317 18 B 5.630834 5.837592 4.977974 3.638246 3.291883 19 H 6.413845 6.788112 6.047608 4.719437 4.157141 20 H 5.524068 5.520180 4.569825 3.380889 3.384526 6 7 8 9 10 6 C 0.000000 7 H 1.085226 0.000000 8 C 2.496517 2.667847 0.000000 9 C 3.896353 4.192374 1.569657 0.000000 10 H 4.518781 4.628399 2.194055 1.088351 0.000000 11 H 4.042969 4.562128 2.205901 1.087241 1.772414 12 H 2.650044 2.434638 1.091017 2.182354 2.297209 13 H 3.385168 4.285830 2.801062 2.723489 3.698522 14 H 3.851224 4.936444 4.709105 5.080263 6.000551 15 H 3.391259 4.283635 5.404754 6.353600 7.169616 16 H 2.144045 2.460920 4.640058 6.006553 6.625541 17 H 2.832868 2.842790 1.111601 2.211450 2.843993 18 B 4.491363 4.754187 2.225166 1.545324 2.250274 19 H 5.183051 5.225035 2.875051 2.382252 2.662004 20 H 4.589777 5.036734 2.799009 2.379285 3.294743 11 12 13 14 15 11 H 0.000000 12 H 2.880052 0.000000 13 H 2.081124 3.735714 0.000000 14 H 4.428831 5.476607 2.452282 0.000000 15 H 5.979671 5.855568 4.279993 2.478779 0.000000 16 H 6.017736 4.698343 4.943406 4.285785 2.483310 17 H 3.009630 1.722839 3.369519 5.186838 5.766403 18 B 2.267564 3.019518 3.211006 5.538724 6.873821 19 H 3.293198 3.379942 4.385015 6.667577 7.835404 20 H 2.710042 3.788599 2.863668 4.990978 6.481594 16 17 18 19 20 16 H 0.000000 17 H 4.866473 0.000000 18 B 6.560217 2.063933 0.000000 19 H 7.252465 2.420884 1.193166 0.000000 20 H 6.488987 2.513324 1.192930 2.056752 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0523084 1.0095855 0.8659580 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.5571066627 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000024 -0.000073 0.000001 Rot= 1.000000 0.000033 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396204370 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19665101D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-09 4.77D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-12 2.43D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.39D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000362950 -0.000383863 0.000254505 2 6 -0.000089801 -0.000303919 0.000253145 3 6 0.000045495 0.000131282 -0.000035408 4 6 -0.000115816 0.000391226 -0.000309112 5 6 -0.000345632 0.000186981 -0.000299693 6 6 -0.000517226 -0.000133412 -0.000004959 7 1 -0.000065017 -0.000025001 0.000000469 8 6 -0.000432076 -0.000242745 -0.000570600 9 6 -0.000318498 0.000605049 -0.000165557 10 1 -0.000019581 0.000034106 0.000005298 11 1 -0.000047047 0.000036565 -0.000021043 12 1 -0.000039248 -0.000146008 0.000038083 13 1 -0.000002652 0.000056146 -0.000040321 14 1 0.000025161 0.000020180 -0.000003954 15 1 0.000002847 -0.000046985 0.000037657 16 1 -0.000039174 -0.000057816 0.000038151 17 1 -0.000056141 -0.000078620 -0.000162073 18 5 0.001889325 -0.000028049 0.000796271 19 1 0.000270670 -0.000035478 0.000116680 20 1 0.000217361 0.000020360 0.000072459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889325 RMS 0.000337101 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000526( 1) 3 C 2 0.000635( 2) 1 0.003462( 20) 4 C 3 0.000343( 3) 2 0.002915( 21) 1 0.006970( 38) 0 5 C 4 -0.000584( 4) 3 0.001677( 22) 2 0.002960( 39) 0 6 C 1 0.000272( 5) 2 0.002156( 23) 3 0.002969( 40) 0 7 H 6 -0.000000( 6) 1 -0.000133( 24) 2 -0.000045( 41) 0 8 C 5 0.001179( 7) 6 0.002478( 25) 1 0.000023( 42) 0 9 C 8 0.001891( 8) 5 0.000436( 26) 6 -0.002341( 43) 0 10 H 9 -0.000030( 9) 8 -0.000027( 27) 5 0.000040( 44) 0 11 H 9 -0.000035( 10) 8 -0.000101( 28) 5 -0.000032( 45) 0 12 H 8 -0.000031( 11) 5 -0.000083( 29) 6 -0.000275( 46) 0 13 H 4 -0.000022( 12) 5 -0.000069( 30) 6 0.000099( 47) 0 14 H 3 -0.000004( 13) 4 -0.000051( 31) 5 0.000036( 48) 0 15 H 2 0.000016( 14) 1 0.000070( 32) 6 0.000083( 49) 0 16 H 1 0.000015( 15) 2 -0.000108( 33) 3 -0.000102( 50) 0 17 H 8 -0.000079( 16) 2 0.000157( 34) 3 -0.000542( 51) 0 18 B 9 -0.000027( 17) 2 0.006305( 35) 3 0.005649( 52) 0 19 H 18 0.000093( 18) 1 0.000181( 36) 2 0.000009( 53) 0 20 H 18 0.000080( 19) 19 -0.000398( 37) 1 -0.000232( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006969568 RMS 0.001848393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.81460 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428539 -0.122192 -0.236446 2 6 0 -2.385967 -0.108679 1.154573 3 6 0 -1.154868 -0.095516 1.798261 4 6 0 0.026989 -0.089355 1.060898 5 6 0 -0.002788 -0.101432 -0.332712 6 6 0 -1.248393 -0.120309 -0.967506 7 1 0 -1.291798 -0.129545 -2.051829 8 6 0 1.235700 -0.031681 -1.202677 9 6 0 2.615685 -0.410195 -0.557268 10 1 0 3.159337 -1.086264 -1.214538 11 1 0 2.474121 -0.890341 0.407948 12 1 0 1.091334 -0.630560 -2.103173 13 1 0 0.973158 -0.061382 1.585976 14 1 0 -1.109045 -0.084766 2.881016 15 1 0 -3.304109 -0.110065 1.729698 16 1 0 -3.381555 -0.135737 -0.752296 17 1 0 1.273213 1.006454 -1.597415 18 5 0 3.070054 1.066937 -0.568777 19 1 0 3.647067 1.512929 -1.513156 20 1 0 2.726310 1.805976 0.302318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391736 0.000000 3 C 2.400621 1.389285 0.000000 4 C 2.777373 2.414851 1.393028 0.000000 5 C 2.427749 2.809201 2.422472 1.393981 0.000000 6 C 1.388235 2.407785 2.767459 2.396244 1.398161 7 H 2.141926 3.388016 3.852674 3.380811 2.148883 8 C 3.790573 4.321924 3.837254 2.566726 1.515110 9 C 5.062615 5.295076 4.456973 3.069650 2.646160 10 H 5.754168 6.108907 5.354521 3.997879 3.427323 11 H 5.004135 4.978845 3.966645 2.656384 2.702967 12 H 4.016542 4.793421 4.533529 3.381875 2.147466 13 H 3.859594 3.387044 2.138861 1.082463 2.153007 14 H 3.385415 2.147488 1.083777 2.145559 3.398842 15 H 2.152323 1.083400 2.150384 3.397637 3.892600 16 H 1.083755 2.151297 3.386015 3.861088 3.404893 17 H 4.102322 4.712383 4.317468 3.133768 2.110702 18 B 5.635512 5.841247 4.980374 3.640480 3.295932 19 H 6.420016 6.792929 6.050715 4.722080 4.161857 20 H 5.529969 5.525180 4.573516 3.384384 3.389608 6 7 8 9 10 6 C 0.000000 7 H 1.085230 0.000000 8 C 2.496774 2.668123 0.000000 9 C 3.896592 4.192958 1.569772 0.000000 10 H 4.519090 4.629143 2.193778 1.088407 0.000000 11 H 4.042516 4.561957 2.205696 1.087301 1.772108 12 H 2.650362 2.435769 1.091050 2.182207 2.296513 13 H 3.385120 4.285825 2.801142 2.722694 3.697653 14 H 3.851208 4.936432 4.709267 5.079500 5.999636 15 H 3.391310 4.283657 5.405075 6.353287 7.169213 16 H 2.144046 2.460876 4.640336 6.006684 6.625740 17 H 2.832822 2.841877 1.111283 2.211567 2.843154 18 B 4.496391 4.759912 2.230167 1.545478 2.249723 19 H 5.189483 5.232616 2.880435 2.382409 2.661364 20 H 4.595790 5.043157 2.804266 2.379609 3.294452 11 12 13 14 15 11 H 0.000000 12 H 2.878421 0.000000 13 H 2.080339 3.734668 0.000000 14 H 4.427651 5.475554 2.452192 0.000000 15 H 5.978611 5.855061 4.279958 2.478806 0.000000 16 H 6.017020 4.698559 4.943336 4.285773 2.483334 17 H 3.010231 1.722988 3.371096 5.188666 5.767857 18 B 2.267171 3.025095 3.211392 5.540068 6.877374 19 H 3.292742 3.387394 4.385529 6.669481 7.840221 20 H 2.710144 3.794237 2.865021 4.993449 6.486492 16 17 18 19 20 16 H 0.000000 17 H 4.866795 0.000000 18 B 6.565316 2.071326 0.000000 19 H 7.259376 2.428745 1.193191 0.000000 20 H 6.495265 2.521846 1.192956 2.056603 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0518466 1.0089913 0.8653750 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.4978147102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000024 -0.000073 0.000001 Rot= 1.000000 0.000032 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396239625 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19604450D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 4.78D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-12 2.44D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.40D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000350621 -0.000379143 0.000247087 2 6 -0.000084748 -0.000295994 0.000245504 3 6 0.000046291 0.000136821 -0.000034714 4 6 -0.000110326 0.000391012 -0.000300243 5 6 -0.000334903 0.000184133 -0.000291009 6 6 -0.000500835 -0.000133716 -0.000004524 7 1 -0.000062960 -0.000025074 0.000000501 8 6 -0.000422494 -0.000239249 -0.000557474 9 6 -0.000310468 0.000586061 -0.000177334 10 1 -0.000018660 0.000034651 0.000002409 11 1 -0.000045187 0.000033572 -0.000022616 12 1 -0.000038924 -0.000141417 0.000037037 13 1 -0.000002358 0.000055975 -0.000039283 14 1 0.000024558 0.000020857 -0.000003884 15 1 0.000003009 -0.000045944 0.000036559 16 1 -0.000037861 -0.000057234 0.000037074 17 1 -0.000054631 -0.000076774 -0.000157456 18 5 0.001826397 -0.000032239 0.000791524 19 1 0.000263191 -0.000033556 0.000116661 20 1 0.000211530 0.000017258 0.000074181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826397 RMS 0.000328047 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000509( 1) 3 C 2 0.000612( 2) 1 0.003334( 20) 4 C 3 0.000329( 3) 2 0.002792( 21) 1 0.006802( 38) 0 5 C 4 -0.000565( 4) 3 0.001604( 22) 2 0.002876( 39) 0 6 C 1 0.000263( 5) 2 0.002086( 23) 3 0.002890( 40) 0 7 H 6 -0.000000( 6) 1 -0.000129( 24) 2 -0.000045( 41) 0 8 C 5 0.001135( 7) 6 0.002400( 25) 1 0.000026( 42) 0 9 C 8 0.001830( 8) 5 0.000416( 26) 6 -0.002271( 43) 0 10 H 9 -0.000028( 9) 8 -0.000030( 27) 5 0.000042( 44) 0 11 H 9 -0.000035( 10) 8 -0.000096( 28) 5 -0.000027( 45) 0 12 H 8 -0.000030( 11) 5 -0.000083( 29) 6 -0.000266( 46) 0 13 H 4 -0.000022( 12) 5 -0.000067( 30) 6 0.000099( 47) 0 14 H 3 -0.000004( 13) 4 -0.000050( 31) 5 0.000037( 48) 0 15 H 2 0.000016( 14) 1 0.000068( 32) 6 0.000081( 49) 0 16 H 1 0.000014( 15) 2 -0.000105( 33) 3 -0.000101( 50) 0 17 H 8 -0.000078( 16) 2 0.000152( 34) 3 -0.000526( 51) 0 18 B 9 -0.000035( 17) 2 0.006073( 35) 3 0.005557( 52) 0 19 H 18 0.000088( 18) 1 0.000183( 36) 2 0.000018( 53) 0 20 H 18 0.000080( 19) 19 -0.000382( 37) 1 -0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006801728 RMS 0.001795388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.85439 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429240 -0.122958 -0.235951 2 6 0 -2.386134 -0.109273 1.155065 3 6 0 -1.154772 -0.095232 1.798191 4 6 0 0.026770 -0.088560 1.060296 5 6 0 -0.003458 -0.101061 -0.333295 6 6 0 -1.249396 -0.120582 -0.967515 7 1 0 -1.293299 -0.130153 -2.051819 8 6 0 1.234850 -0.032161 -1.203793 9 6 0 2.615061 -0.409025 -0.557639 10 1 0 3.158896 -1.085420 -1.214514 11 1 0 2.473047 -0.889568 0.407381 12 1 0 1.090385 -0.633977 -2.102351 13 1 0 0.973108 -0.060029 1.585038 14 1 0 -1.108457 -0.084253 2.880924 15 1 0 -3.304037 -0.111165 1.730572 16 1 0 -3.382460 -0.137116 -0.751412 17 1 0 1.271905 1.004643 -1.601184 18 5 0 3.074037 1.066862 -0.567025 19 1 0 3.653354 1.512154 -1.510354 20 1 0 2.731351 1.806362 0.304132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391750 0.000000 3 C 2.400577 1.389266 0.000000 4 C 2.777305 2.414853 1.393046 0.000000 5 C 2.427833 2.809346 2.422559 1.393975 0.000000 6 C 1.388245 2.407830 2.767440 2.396172 1.398205 7 H 2.141913 3.388042 3.852660 3.380765 2.148921 8 C 3.790847 4.322232 3.837471 2.566854 1.515230 9 C 5.062637 5.294824 4.456462 3.069147 2.646095 10 H 5.754232 6.108611 5.353934 3.997337 3.427243 11 H 5.003397 4.977905 3.965652 2.655595 2.702485 12 H 4.016510 4.792939 4.532683 3.380991 2.147104 13 H 3.859525 3.387006 2.138819 1.082462 2.152990 14 H 3.385391 2.147481 1.083779 2.145564 3.398898 15 H 2.152352 1.083401 2.150387 3.397655 3.892746 16 H 1.083757 2.151301 3.385975 3.861023 3.404963 17 H 4.102904 4.713700 4.319056 3.135113 2.111084 18 B 5.640154 5.844857 4.982724 3.642665 3.299947 19 H 6.426169 6.797713 6.053780 4.724684 4.166559 20 H 5.535852 5.530135 4.577142 3.387812 3.394666 6 7 8 9 10 6 C 0.000000 7 H 1.085235 0.000000 8 C 2.497023 2.668387 0.000000 9 C 3.896823 4.193521 1.569880 0.000000 10 H 4.519399 4.629866 2.193495 1.088462 0.000000 11 H 4.042062 4.561769 2.205484 1.087361 1.771805 12 H 2.650661 2.436871 1.091082 2.182058 2.295821 13 H 3.385073 4.285819 2.801226 2.721925 3.696835 14 H 3.851190 4.936419 4.709429 5.078758 5.998771 15 H 3.391358 4.283679 5.405390 6.352980 7.168836 16 H 2.144047 2.460833 4.640606 6.006808 6.625941 17 H 2.832777 2.840969 1.110970 2.211676 2.842290 18 B 4.501387 4.765615 2.235159 1.545636 2.249169 19 H 5.195908 5.240204 2.885836 2.382572 2.660715 20 H 4.601798 5.049594 2.809540 2.379940 3.294159 11 12 13 14 15 11 H 0.000000 12 H 2.876776 0.000000 13 H 2.079622 3.733633 0.000000 14 H 4.426524 5.474499 2.452105 0.000000 15 H 5.977579 5.854535 4.279926 2.478832 0.000000 16 H 6.016307 4.698750 4.943270 4.285762 2.483358 17 H 3.010832 1.723135 3.372658 5.190483 5.769304 18 B 2.266776 3.030670 3.211723 5.541360 6.880881 19 H 3.292280 3.394871 4.385994 6.671334 7.845002 20 H 2.710243 3.799893 2.866279 4.995839 6.491344 16 17 18 19 20 16 H 0.000000 17 H 4.867119 0.000000 18 B 6.570382 2.078710 0.000000 19 H 7.266276 2.436620 1.193216 0.000000 20 H 6.501536 2.530408 1.192982 2.056455 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0513730 1.0084047 0.8647963 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.4390512761 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000025 -0.000074 0.000002 Rot= 1.000000 0.000031 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396273952 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19538497D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-09 4.79D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.44D-12 2.45D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.42D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000338602 -0.000374414 0.000239947 2 6 -0.000079714 -0.000287838 0.000238142 3 6 0.000047240 0.000142257 -0.000034086 4 6 -0.000104872 0.000390460 -0.000291778 5 6 -0.000324419 0.000181092 -0.000282717 6 6 -0.000484912 -0.000134276 -0.000004143 7 1 -0.000060971 -0.000025177 0.000000530 8 6 -0.000413078 -0.000235680 -0.000544814 9 6 -0.000302525 0.000567469 -0.000188613 10 1 -0.000017743 0.000035192 -0.000000403 11 1 -0.000043384 0.000030622 -0.000024151 12 1 -0.000038579 -0.000136946 0.000035987 13 1 -0.000002059 0.000055764 -0.000038294 14 1 0.000023994 0.000021525 -0.000003821 15 1 0.000003180 -0.000044855 0.000035503 16 1 -0.000036584 -0.000056646 0.000036039 17 1 -0.000053165 -0.000074954 -0.000152964 18 5 0.001764680 -0.000036184 0.000787138 19 1 0.000255788 -0.000031636 0.000116634 20 1 0.000205723 0.000014226 0.000075865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764680 RMS 0.000319233 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000492( 1) 3 C 2 0.000589( 2) 1 0.003210( 20) 4 C 3 0.000314( 3) 2 0.002671( 21) 1 0.006639( 38) 0 5 C 4 -0.000547( 4) 3 0.001532( 22) 2 0.002795( 39) 0 6 C 1 0.000254( 5) 2 0.002020( 23) 3 0.002814( 40) 0 7 H 6 -0.000000( 6) 1 -0.000125( 24) 2 -0.000045( 41) 0 8 C 5 0.001093( 7) 6 0.002324( 25) 1 0.000029( 42) 0 9 C 8 0.001771( 8) 5 0.000394( 26) 6 -0.002204( 43) 0 10 H 9 -0.000026( 9) 8 -0.000034( 27) 5 0.000045( 44) 0 11 H 9 -0.000036( 10) 8 -0.000091( 28) 5 -0.000022( 45) 0 12 H 8 -0.000029( 11) 5 -0.000082( 29) 6 -0.000258( 46) 0 13 H 4 -0.000021( 12) 5 -0.000066( 30) 6 0.000099( 47) 0 14 H 3 -0.000004( 13) 4 -0.000049( 31) 5 0.000038( 48) 0 15 H 2 0.000015( 14) 1 0.000066( 32) 6 0.000079( 49) 0 16 H 1 0.000013( 15) 2 -0.000101( 33) 3 -0.000100( 50) 0 17 H 8 -0.000076( 16) 2 0.000148( 34) 3 -0.000512( 51) 0 18 B 9 -0.000042( 17) 2 0.005844( 35) 3 0.005468( 52) 0 19 H 18 0.000084( 18) 1 0.000185( 36) 2 0.000028( 53) 0 20 H 18 0.000081( 19) 19 -0.000367( 37) 1 -0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006639469 RMS 0.001743848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.89419 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429935 -0.123736 -0.235456 2 6 0 -2.386295 -0.109865 1.155555 3 6 0 -1.154672 -0.094929 1.798121 4 6 0 0.026557 -0.087745 1.059695 5 6 0 -0.004125 -0.100686 -0.333876 6 6 0 -1.250393 -0.120863 -0.967523 7 1 0 -1.294792 -0.130781 -2.051808 8 6 0 1.233997 -0.032646 -1.204914 9 6 0 2.614437 -0.407862 -0.558044 10 1 0 3.158467 -1.084540 -1.214558 11 1 0 2.471989 -0.888847 0.406762 12 1 0 1.089420 -0.637377 -2.101534 13 1 0 0.973064 -0.058645 1.584099 14 1 0 -1.107866 -0.083710 2.880832 15 1 0 -3.303959 -0.112266 1.731444 16 1 0 -3.383358 -0.138518 -0.750530 17 1 0 1.270598 1.002827 -1.604946 18 5 0 3.077989 1.066777 -0.565234 19 1 0 3.659628 1.511408 -1.507478 20 1 0 2.736385 1.806683 0.306037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391764 0.000000 3 C 2.400533 1.389248 0.000000 4 C 2.777240 2.414857 1.393064 0.000000 5 C 2.427915 2.809488 2.422644 1.393969 0.000000 6 C 1.388254 2.407874 2.767421 2.396103 1.398248 7 H 2.141899 3.388066 3.852645 3.380719 2.148957 8 C 3.791114 4.322533 3.837687 2.566983 1.515349 9 C 5.062655 5.294577 4.455965 3.068661 2.646030 10 H 5.754304 6.108340 5.353386 3.996835 3.427179 11 H 5.002669 4.976990 3.964701 2.654849 2.702014 12 H 4.016457 4.792441 4.531832 3.380109 2.146739 13 H 3.859458 3.386970 2.138781 1.082461 2.152974 14 H 3.385369 2.147475 1.083781 2.145571 3.398953 15 H 2.152381 1.083402 2.150390 3.397673 3.892889 16 H 1.083760 2.151305 3.385936 3.860960 3.405033 17 H 4.103485 4.715010 4.320633 3.136446 2.111463 18 B 5.644758 5.848419 4.985020 3.644798 3.303925 19 H 6.432302 6.802460 6.056797 4.727248 4.171244 20 H 5.541714 5.535043 4.580696 3.391169 3.399698 6 7 8 9 10 6 C 0.000000 7 H 1.085239 0.000000 8 C 2.497265 2.668639 0.000000 9 C 3.897044 4.194065 1.569982 0.000000 10 H 4.519706 4.630568 2.193207 1.088518 0.000000 11 H 4.041606 4.561564 2.205267 1.087422 1.771504 12 H 2.650941 2.437945 1.091114 2.181907 2.295133 13 H 3.385027 4.285813 2.801313 2.721183 3.696070 14 H 3.851173 4.936405 4.709592 5.078040 5.997957 15 H 3.391405 4.283700 5.405699 6.352679 7.168486 16 H 2.144047 2.460791 4.640867 6.006925 6.626142 17 H 2.832734 2.840067 1.110662 2.211776 2.841399 18 B 4.506352 4.771295 2.240139 1.545798 2.248613 19 H 5.202323 5.247796 2.891251 2.382740 2.660058 20 H 4.607796 5.056045 2.814831 2.380277 3.293863 11 12 13 14 15 11 H 0.000000 12 H 2.875114 0.000000 13 H 2.078975 3.732608 0.000000 14 H 4.425453 5.473443 2.452022 0.000000 15 H 5.976573 5.853992 4.279895 2.478857 0.000000 16 H 6.015597 4.698916 4.943206 4.285750 2.483382 17 H 3.011434 1.723280 3.374205 5.192288 5.770745 18 B 2.266380 3.036242 3.211996 5.542597 6.884339 19 H 3.291812 3.402374 4.386405 6.673130 7.849744 20 H 2.710339 3.805565 2.867437 4.998142 6.496145 16 17 18 19 20 16 H 0.000000 17 H 4.867443 0.000000 18 B 6.575414 2.086085 0.000000 19 H 7.273162 2.444508 1.193241 0.000000 20 H 6.507795 2.539010 1.193008 2.056308 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0508863 1.0078263 0.8642220 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.3808344674 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000026 -0.000074 0.000002 Rot= 1.000000 0.000030 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396307375 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19467290D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-09 4.80D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.47D-12 2.45D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.43D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000326888 -0.000369676 0.000233080 2 6 -0.000074694 -0.000279471 0.000231056 3 6 0.000048348 0.000147589 -0.000033526 4 6 -0.000099448 0.000389586 -0.000283715 5 6 -0.000314177 0.000177869 -0.000274814 6 6 -0.000469453 -0.000135071 -0.000003819 7 1 -0.000059048 -0.000025309 0.000000555 8 6 -0.000403823 -0.000232057 -0.000532611 9 6 -0.000294683 0.000549265 -0.000199393 10 1 -0.000016830 0.000035730 -0.000003138 11 1 -0.000041638 0.000027715 -0.000025650 12 1 -0.000038213 -0.000132594 0.000034934 13 1 -0.000001756 0.000055516 -0.000037352 14 1 0.000023471 0.000022185 -0.000003764 15 1 0.000003361 -0.000043722 0.000034489 16 1 -0.000035344 -0.000056049 0.000035046 17 1 -0.000051740 -0.000073162 -0.000148595 18 5 0.001704148 -0.000039889 0.000783106 19 1 0.000248465 -0.000029717 0.000116602 20 1 0.000199942 0.000011263 0.000077509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704148 RMS 0.000310658 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000477( 1) 3 C 2 0.000566( 2) 1 0.003088( 20) 4 C 3 0.000299( 3) 2 0.002552( 21) 1 0.006483( 38) 0 5 C 4 -0.000530( 4) 3 0.001459( 22) 2 0.002717( 39) 0 6 C 1 0.000247( 5) 2 0.001956( 23) 3 0.002740( 40) 0 7 H 6 -0.000001( 6) 1 -0.000121( 24) 2 -0.000045( 41) 0 8 C 5 0.001050( 7) 6 0.002253( 25) 1 0.000034( 42) 0 9 C 8 0.001712( 8) 5 0.000372( 26) 6 -0.002139( 43) 0 10 H 9 -0.000024( 9) 8 -0.000037( 27) 5 0.000047( 44) 0 11 H 9 -0.000036( 10) 8 -0.000086( 28) 5 -0.000017( 45) 0 12 H 8 -0.000028( 11) 5 -0.000081( 29) 6 -0.000250( 46) 0 13 H 4 -0.000020( 12) 5 -0.000065( 30) 6 0.000098( 47) 0 14 H 3 -0.000004( 13) 4 -0.000048( 31) 5 0.000040( 48) 0 15 H 2 0.000014( 14) 1 0.000065( 32) 6 0.000077( 49) 0 16 H 1 0.000013( 15) 2 -0.000098( 33) 3 -0.000099( 50) 0 17 H 8 -0.000074( 16) 2 0.000144( 34) 3 -0.000497( 51) 0 18 B 9 -0.000049( 17) 2 0.005619( 35) 3 0.005382( 52) 0 19 H 18 0.000079( 18) 1 0.000188( 36) 2 0.000037( 53) 0 20 H 18 0.000081( 19) 19 -0.000352( 37) 1 -0.000230( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006482707 RMS 0.001693761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.93398 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430624 -0.124524 -0.234963 2 6 0 -2.386451 -0.110456 1.156043 3 6 0 -1.154567 -0.094606 1.798049 4 6 0 0.026349 -0.086910 1.059094 5 6 0 -0.004788 -0.100309 -0.334457 6 6 0 -1.251384 -0.121154 -0.967531 7 1 0 -1.296277 -0.131430 -2.051796 8 6 0 1.233141 -0.033137 -1.206039 9 6 0 2.613813 -0.406707 -0.558481 10 1 0 3.158049 -1.083622 -1.214673 11 1 0 2.470945 -0.888180 0.406088 12 1 0 1.088437 -0.640759 -2.100720 13 1 0 0.973026 -0.057231 1.583158 14 1 0 -1.107273 -0.083134 2.880739 15 1 0 -3.303873 -0.113369 1.732314 16 1 0 -3.384249 -0.139943 -0.749648 17 1 0 1.269291 1.001008 -1.608699 18 5 0 3.081907 1.066681 -0.563405 19 1 0 3.665887 1.510690 -1.504525 20 1 0 2.741408 1.806940 0.308035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391778 0.000000 3 C 2.400491 1.389230 0.000000 4 C 2.777177 2.414861 1.393082 0.000000 5 C 2.427996 2.809628 2.422728 1.393964 0.000000 6 C 1.388263 2.407916 2.767402 2.396035 1.398291 7 H 2.141885 3.388090 3.852629 3.380675 2.148992 8 C 3.791373 4.322829 3.837900 2.567112 1.515465 9 C 5.062670 5.294336 4.455483 3.068190 2.645966 10 H 5.754386 6.108094 5.352878 3.996373 3.427130 11 H 5.001949 4.976101 3.963793 2.654148 2.701556 12 H 4.016384 4.791928 4.530977 3.379232 2.146372 13 H 3.859394 3.386937 2.138744 1.082461 2.152957 14 H 3.385346 2.147468 1.083782 2.145577 3.399008 15 H 2.152410 1.083402 2.150393 3.397691 3.893029 16 H 1.083762 2.151309 3.385898 3.860899 3.405101 17 H 4.104064 4.716312 4.322198 3.137768 2.111840 18 B 5.649322 5.851930 4.987261 3.646877 3.307865 19 H 6.438412 6.807167 6.059765 4.729768 4.175911 20 H 5.547550 5.539897 4.584173 3.394452 3.404701 6 7 8 9 10 6 C 0.000000 7 H 1.085243 0.000000 8 C 2.497498 2.668881 0.000000 9 C 3.897256 4.194588 1.570076 0.000000 10 H 4.520013 4.631249 2.192912 1.088574 0.000000 11 H 4.041150 4.561341 2.205042 1.087484 1.771207 12 H 2.651202 2.438990 1.091145 2.181754 2.294450 13 H 3.384982 4.285807 2.801403 2.720466 3.695357 14 H 3.851155 4.936391 4.709754 5.077343 5.997194 15 H 3.391450 4.283720 5.406001 6.352385 7.168163 16 H 2.144048 2.460750 4.641120 6.007034 6.626345 17 H 2.832692 2.839172 1.110359 2.211867 2.840483 18 B 4.511283 4.776953 2.245109 1.545965 2.248054 19 H 5.208726 5.255391 2.896679 2.382912 2.659392 20 H 4.613784 5.062508 2.820137 2.380622 3.293565 11 12 13 14 15 11 H 0.000000 12 H 2.873436 0.000000 13 H 2.078397 3.731593 0.000000 14 H 4.424437 5.472387 2.451944 0.000000 15 H 5.975595 5.853433 4.279867 2.478880 0.000000 16 H 6.014889 4.699057 4.943144 4.285739 2.483405 17 H 3.012037 1.723424 3.375736 5.194080 5.772177 18 B 2.265982 3.041810 3.212209 5.543774 6.887745 19 H 3.291338 3.409901 4.386760 6.674868 7.854441 20 H 2.710431 3.811252 2.868492 5.000353 6.500891 16 17 18 19 20 16 H 0.000000 17 H 4.867769 0.000000 18 B 6.580411 2.093449 0.000000 19 H 7.280031 2.452406 1.193266 0.000000 20 H 6.514041 2.547650 1.193034 2.056161 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0503851 1.0072565 0.8636526 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.3231842632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000074 0.000002 Rot= 1.000000 0.000029 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396339918 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19390872D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-09 4.80D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.50D-12 2.46D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.45D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000315472 -0.000364928 0.000226484 2 6 -0.000069682 -0.000270913 0.000224241 3 6 0.000049618 0.000152818 -0.000033034 4 6 -0.000094053 0.000388408 -0.000276052 5 6 -0.000304176 0.000174477 -0.000267299 6 6 -0.000454451 -0.000136082 -0.000003553 7 1 -0.000057190 -0.000025466 0.000000575 8 6 -0.000394727 -0.000228397 -0.000520859 9 6 -0.000286953 0.000531443 -0.000209671 10 1 -0.000015921 0.000036263 -0.000005793 11 1 -0.000039948 0.000024854 -0.000027110 12 1 -0.000037827 -0.000128360 0.000033878 13 1 -0.000001447 0.000055233 -0.000036457 14 1 0.000022988 0.000022836 -0.000003713 15 1 0.000003551 -0.000042549 0.000033516 16 1 -0.000034139 -0.000055446 0.000034095 17 1 -0.000050354 -0.000071397 -0.000144345 18 5 0.001644774 -0.000043360 0.000779420 19 1 0.000241220 -0.000027802 0.000116563 20 1 0.000194189 0.000008368 0.000079115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644774 RMS 0.000302320 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000463( 1) 3 C 2 0.000544( 2) 1 0.002969( 20) 4 C 3 0.000283( 3) 2 0.002434( 21) 1 0.006331( 38) 0 5 C 4 -0.000515( 4) 3 0.001387( 22) 2 0.002642( 39) 0 6 C 1 0.000240( 5) 2 0.001895( 23) 3 0.002668( 40) 0 7 H 6 -0.000001( 6) 1 -0.000117( 24) 2 -0.000045( 41) 0 8 C 5 0.001009( 7) 6 0.002185( 25) 1 0.000039( 42) 0 9 C 8 0.001655( 8) 5 0.000349( 26) 6 -0.002077( 43) 0 10 H 9 -0.000022( 9) 8 -0.000040( 27) 5 0.000050( 44) 0 11 H 9 -0.000036( 10) 8 -0.000081( 28) 5 -0.000012( 45) 0 12 H 8 -0.000027( 11) 5 -0.000080( 29) 6 -0.000242( 46) 0 13 H 4 -0.000019( 12) 5 -0.000063( 30) 6 0.000098( 47) 0 14 H 3 -0.000003( 13) 4 -0.000047( 31) 5 0.000041( 48) 0 15 H 2 0.000014( 14) 1 0.000063( 32) 6 0.000075( 49) 0 16 H 1 0.000012( 15) 2 -0.000095( 33) 3 -0.000098( 50) 0 17 H 8 -0.000072( 16) 2 0.000139( 34) 3 -0.000483( 51) 0 18 B 9 -0.000055( 17) 2 0.005398( 35) 3 0.005297( 52) 0 19 H 18 0.000075( 18) 1 0.000190( 36) 2 0.000046( 53) 0 20 H 18 0.000081( 19) 19 -0.000337( 37) 1 -0.000229( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006331356 RMS 0.001645116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 4.97377 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431306 -0.125323 -0.234471 2 6 0 -2.386599 -0.111043 1.156530 3 6 0 -1.154456 -0.094264 1.797977 4 6 0 0.026147 -0.086056 1.058494 5 6 0 -0.005447 -0.099929 -0.335038 6 6 0 -1.252369 -0.121455 -0.967539 7 1 0 -1.297755 -0.132101 -2.051784 8 6 0 1.232281 -0.033632 -1.207169 9 6 0 2.613188 -0.405559 -0.558953 10 1 0 3.157643 -1.082665 -1.214859 11 1 0 2.469917 -0.887570 0.405358 12 1 0 1.087439 -0.644122 -2.099912 13 1 0 0.972996 -0.055786 1.582215 14 1 0 -1.106675 -0.082527 2.880644 15 1 0 -3.303781 -0.114469 1.733182 16 1 0 -3.385134 -0.141390 -0.748768 17 1 0 1.267985 0.999186 -1.612443 18 5 0 3.085790 1.066574 -0.561534 19 1 0 3.672126 1.510004 -1.501493 20 1 0 2.746416 1.807128 0.310129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391792 0.000000 3 C 2.400449 1.389213 0.000000 4 C 2.777117 2.414866 1.393100 0.000000 5 C 2.428076 2.809765 2.422809 1.393958 0.000000 6 C 1.388271 2.407956 2.767382 2.395968 1.398333 7 H 2.141871 3.388112 3.852613 3.380631 2.149026 8 C 3.791625 4.323119 3.838111 2.567242 1.515579 9 C 5.062682 5.294100 4.455016 3.067735 2.645903 10 H 5.754479 6.107876 5.352412 3.995951 3.427098 11 H 5.001240 4.975239 3.962929 2.653493 2.701110 12 H 4.016291 4.791401 4.530119 3.378358 2.146003 13 H 3.859333 3.386906 2.138711 1.082461 2.152941 14 H 3.385324 2.147461 1.083784 2.145584 3.399061 15 H 2.152437 1.083403 2.150396 3.397710 3.893167 16 H 1.083765 2.151314 3.385861 3.860841 3.405168 17 H 4.104642 4.717606 4.323751 3.139078 2.112214 18 B 5.653843 5.855387 4.989441 3.648898 3.311763 19 H 6.444495 6.811829 6.062678 4.732240 4.180555 20 H 5.553356 5.544693 4.587569 3.397655 3.409671 6 7 8 9 10 6 C 0.000000 7 H 1.085247 0.000000 8 C 2.497723 2.669111 0.000000 9 C 3.897460 4.195092 1.570165 0.000000 10 H 4.520321 4.631910 2.192612 1.088630 0.000000 11 H 4.040692 4.561100 2.204812 1.087547 1.770912 12 H 2.651443 2.440007 1.091176 2.181599 2.293771 13 H 3.384938 4.285800 2.801496 2.719775 3.694697 14 H 3.851137 4.936377 4.709918 5.076669 5.996485 15 H 3.391494 4.283739 5.406298 6.352097 7.167869 16 H 2.144048 2.460709 4.641364 6.007136 6.626550 17 H 2.832653 2.838284 1.110061 2.211949 2.839539 18 B 4.516179 4.782586 2.250065 1.546135 2.247492 19 H 5.215114 5.262988 2.902116 2.383088 2.658718 20 H 4.619756 5.068980 2.825455 2.380974 3.293265 11 12 13 14 15 11 H 0.000000 12 H 2.871740 0.000000 13 H 2.077891 3.730588 0.000000 14 H 4.423477 5.471331 2.451870 0.000000 15 H 5.974646 5.852858 4.279842 2.478903 0.000000 16 H 6.014185 4.699174 4.943086 4.285729 2.483429 17 H 3.012642 1.723567 3.377251 5.195859 5.773602 18 B 2.265581 3.047374 3.212359 5.544888 6.891095 19 H 3.290858 3.417450 4.387055 6.676542 7.859090 20 H 2.710520 3.816952 2.869437 5.002465 6.505574 16 17 18 19 20 16 H 0.000000 17 H 4.868097 0.000000 18 B 6.585369 2.100800 0.000000 19 H 7.286879 2.460312 1.193291 0.000000 20 H 6.520267 2.556328 1.193060 2.056014 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0498680 1.0066959 0.8630883 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.2661225765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000074 0.000002 Rot= 1.000000 0.000028 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396371605 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19309280D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 4.80D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.53D-12 2.47D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.47D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000304348 -0.000360169 0.000220154 2 6 -0.000064672 -0.000262185 0.000217694 3 6 0.000051054 0.000157942 -0.000032611 4 6 -0.000088680 0.000386944 -0.000268785 5 6 -0.000294414 0.000170928 -0.000260168 6 6 -0.000439899 -0.000137289 -0.000003345 7 1 -0.000055397 -0.000025646 0.000000591 8 6 -0.000385787 -0.000224717 -0.000509550 9 6 -0.000279346 0.000513997 -0.000219450 10 1 -0.000015017 0.000036793 -0.000008368 11 1 -0.000038315 0.000022038 -0.000028533 12 1 -0.000037422 -0.000124242 0.000032819 13 1 -0.000001133 0.000054916 -0.000035610 14 1 0.000022546 0.000023478 -0.000003670 15 1 0.000003751 -0.000041340 0.000032585 16 1 -0.000032970 -0.000054836 0.000033185 17 1 -0.000049005 -0.000069661 -0.000140214 18 5 0.001586535 -0.000046602 0.000776074 19 1 0.000234056 -0.000025891 0.000116520 20 1 0.000188464 0.000005543 0.000080682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586535 RMS 0.000294218 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000449( 1) 3 C 2 0.000523( 2) 1 0.002853( 20) 4 C 3 0.000267( 3) 2 0.002317( 21) 1 0.006185( 38) 0 5 C 4 -0.000500( 4) 3 0.001314( 22) 2 0.002571( 39) 0 6 C 1 0.000234( 5) 2 0.001837( 23) 3 0.002599( 40) 0 7 H 6 -0.000001( 6) 1 -0.000113( 24) 2 -0.000046( 41) 0 8 C 5 0.000968( 7) 6 0.002121( 25) 1 0.000044( 42) 0 9 C 8 0.001599( 8) 5 0.000324( 26) 6 -0.002016( 43) 0 10 H 9 -0.000019( 9) 8 -0.000042( 27) 5 0.000052( 44) 0 11 H 9 -0.000037( 10) 8 -0.000077( 28) 5 -0.000007( 45) 0 12 H 8 -0.000026( 11) 5 -0.000079( 29) 6 -0.000234( 46) 0 13 H 4 -0.000019( 12) 5 -0.000062( 30) 6 0.000097( 47) 0 14 H 3 -0.000003( 13) 4 -0.000046( 31) 5 0.000042( 48) 0 15 H 2 0.000013( 14) 1 0.000062( 32) 6 0.000073( 49) 0 16 H 1 0.000012( 15) 2 -0.000093( 33) 3 -0.000097( 50) 0 17 H 8 -0.000070( 16) 2 0.000135( 34) 3 -0.000469( 51) 0 18 B 9 -0.000062( 17) 2 0.005180( 35) 3 0.005215( 52) 0 19 H 18 0.000070( 18) 1 0.000192( 36) 2 0.000055( 53) 0 20 H 18 0.000082( 19) 19 -0.000322( 37) 1 -0.000228( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006185326 RMS 0.001597907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.01356 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431983 -0.126132 -0.233980 2 6 0 -2.386740 -0.111627 1.157015 3 6 0 -1.154339 -0.093901 1.797904 4 6 0 0.025953 -0.085182 1.057893 5 6 0 -0.006103 -0.099546 -0.335618 6 6 0 -1.253348 -0.121767 -0.967546 7 1 0 -1.299225 -0.132794 -2.051771 8 6 0 1.231418 -0.034133 -1.208305 9 6 0 2.612564 -0.404419 -0.559459 10 1 0 3.157251 -1.081668 -1.215118 11 1 0 2.468905 -0.887019 0.404571 12 1 0 1.086425 -0.647466 -2.099109 13 1 0 0.972973 -0.054311 1.581268 14 1 0 -1.106073 -0.081886 2.880548 15 1 0 -3.303680 -0.115567 1.734049 16 1 0 -3.386011 -0.142859 -0.747888 17 1 0 1.266680 0.997361 -1.616179 18 5 0 3.089635 1.066457 -0.559621 19 1 0 3.678341 1.509351 -1.498382 20 1 0 2.751406 1.807246 0.312321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391806 0.000000 3 C 2.400409 1.389196 0.000000 4 C 2.777059 2.414872 1.393119 0.000000 5 C 2.428154 2.809899 2.422890 1.393954 0.000000 6 C 1.388279 2.407995 2.767362 2.395903 1.398374 7 H 2.141857 3.388133 3.852597 3.380588 2.149059 8 C 3.791870 4.323402 3.838320 2.567373 1.515691 9 C 5.062690 5.293869 4.454564 3.067295 2.645840 10 H 5.754582 6.107685 5.351989 3.995571 3.427081 11 H 5.000540 4.974403 3.962109 2.652883 2.700677 12 H 4.016179 4.790860 4.529257 3.377488 2.145631 13 H 3.859275 3.386878 2.138680 1.082461 2.152925 14 H 3.385303 2.147454 1.083786 2.145592 3.399113 15 H 2.152465 1.083404 2.150399 3.397729 3.893301 16 H 1.083767 2.151319 3.385825 3.860786 3.405234 17 H 4.105219 4.718891 4.325291 3.140376 2.112585 18 B 5.658319 5.858788 4.991559 3.650859 3.315619 19 H 6.450548 6.816443 6.065534 4.734661 4.185175 20 H 5.559129 5.549425 4.590878 3.400773 3.414606 6 7 8 9 10 6 C 0.000000 7 H 1.085251 0.000000 8 C 2.497941 2.669330 0.000000 9 C 3.897654 4.195577 1.570247 0.000000 10 H 4.520629 4.632551 2.192306 1.088686 0.000000 11 H 4.040234 4.560842 2.204576 1.087610 1.770621 12 H 2.651666 2.440994 1.091207 2.181443 2.293097 13 H 3.384895 4.285792 2.801592 2.719108 3.694090 14 H 3.851118 4.936362 4.710081 5.076016 5.995830 15 H 3.391536 4.283757 5.406588 6.351816 7.167605 16 H 2.144048 2.460668 4.641601 6.007231 6.626759 17 H 2.832616 2.837404 1.109768 2.212023 2.838568 18 B 4.521038 4.788194 2.255007 1.546309 2.246928 19 H 5.221484 5.270583 2.907562 2.383269 2.658035 20 H 4.625712 5.075460 2.830785 2.381332 3.292963 11 12 13 14 15 11 H 0.000000 12 H 2.870026 0.000000 13 H 2.077458 3.729595 0.000000 14 H 4.422575 5.470275 2.451800 0.000000 15 H 5.973725 5.852268 4.279819 2.478925 0.000000 16 H 6.013483 4.699267 4.943030 4.285718 2.483452 17 H 3.013248 1.723708 3.378749 5.197623 5.775017 18 B 2.265180 3.052934 3.212442 5.545937 6.894387 19 H 3.290373 3.425020 4.387288 6.678149 7.863688 20 H 2.710606 3.822665 2.870269 5.004473 6.510191 16 17 18 19 20 16 H 0.000000 17 H 4.868425 0.000000 18 B 6.590286 2.108139 0.000000 19 H 7.293703 2.468222 1.193315 0.000000 20 H 6.526472 2.565041 1.193085 2.055868 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0493334 1.0061448 0.8625296 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.2096733133 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000074 0.000002 Rot= 1.000000 0.000027 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396402460 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19222551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-09 4.80D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.56D-12 2.48D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.48D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000293510 -0.000355401 0.000214088 2 6 -0.000059662 -0.000253306 0.000211410 3 6 0.000052657 0.000162959 -0.000032257 4 6 -0.000083329 0.000385212 -0.000261912 5 6 -0.000284887 0.000167235 -0.000253417 6 6 -0.000425790 -0.000138673 -0.000003197 7 1 -0.000053668 -0.000025847 0.000000604 8 6 -0.000376999 -0.000221033 -0.000498675 9 6 -0.000271871 0.000496919 -0.000228731 10 1 -0.000014118 0.000037319 -0.000010863 11 1 -0.000036737 0.000019268 -0.000029917 12 1 -0.000036999 -0.000120240 0.000031760 13 1 -0.000000814 0.000054569 -0.000034810 14 1 0.000022144 0.000024110 -0.000003633 15 1 0.000003962 -0.000040099 0.000031694 16 1 -0.000031836 -0.000054219 0.000032316 17 1 -0.000047690 -0.000067954 -0.000136200 18 5 0.001529403 -0.000049621 0.000773059 19 1 0.000226973 -0.000023984 0.000116472 20 1 0.000182770 0.000002785 0.000082211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529403 RMS 0.000286349 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000437( 1) 3 C 2 0.000502( 2) 1 0.002740( 20) 4 C 3 0.000251( 3) 2 0.002202( 21) 1 0.006045( 38) 0 5 C 4 -0.000487( 4) 3 0.001242( 22) 2 0.002502( 39) 0 6 C 1 0.000229( 5) 2 0.001782( 23) 3 0.002533( 40) 0 7 H 6 -0.000001( 6) 1 -0.000110( 24) 2 -0.000046( 41) 0 8 C 5 0.000927( 7) 6 0.002060( 25) 1 0.000050( 42) 0 9 C 8 0.001544( 8) 5 0.000299( 26) 6 -0.001958( 43) 0 10 H 9 -0.000018( 9) 8 -0.000045( 27) 5 0.000054( 44) 0 11 H 9 -0.000037( 10) 8 -0.000072( 28) 5 -0.000002( 45) 0 12 H 8 -0.000025( 11) 5 -0.000078( 29) 6 -0.000226( 46) 0 13 H 4 -0.000018( 12) 5 -0.000061( 30) 6 0.000097( 47) 0 14 H 3 -0.000003( 13) 4 -0.000045( 31) 5 0.000043( 48) 0 15 H 2 0.000012( 14) 1 0.000060( 32) 6 0.000071( 49) 0 16 H 1 0.000011( 15) 2 -0.000090( 33) 3 -0.000096( 50) 0 17 H 8 -0.000069( 16) 2 0.000131( 34) 3 -0.000456( 51) 0 18 B 9 -0.000068( 17) 2 0.004966( 35) 3 0.005136( 52) 0 19 H 18 0.000066( 18) 1 0.000194( 36) 2 0.000063( 53) 0 20 H 18 0.000082( 19) 19 -0.000308( 37) 1 -0.000227( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006044521 RMS 0.001552125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.05335 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432652 -0.126953 -0.233489 2 6 0 -2.386873 -0.112205 1.157499 3 6 0 -1.154214 -0.093517 1.797829 4 6 0 0.025765 -0.084289 1.057292 5 6 0 -0.006753 -0.099163 -0.336199 6 6 0 -1.254322 -0.122091 -0.967554 7 1 0 -1.300687 -0.133513 -2.051758 8 6 0 1.230552 -0.034639 -1.209446 9 6 0 2.611940 -0.403288 -0.560000 10 1 0 3.156873 -1.080629 -1.215451 11 1 0 2.467908 -0.886529 0.403726 12 1 0 1.085396 -0.650791 -2.098314 13 1 0 0.972959 -0.052806 1.580317 14 1 0 -1.105465 -0.081210 2.880450 15 1 0 -3.303570 -0.116659 1.734916 16 1 0 -3.386881 -0.144351 -0.747007 17 1 0 1.265376 0.995534 -1.619905 18 5 0 3.093440 1.066329 -0.557664 19 1 0 3.684529 1.508733 -1.495188 20 1 0 2.756372 1.807293 0.314614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391819 0.000000 3 C 2.400370 1.389179 0.000000 4 C 2.777004 2.414879 1.393137 0.000000 5 C 2.428231 2.810030 2.422968 1.393949 0.000000 6 C 1.388286 2.408032 2.767342 2.395840 1.398414 7 H 2.141843 3.388153 3.852580 3.380545 2.149090 8 C 3.792108 4.323680 3.838526 2.567504 1.515800 9 C 5.062696 5.293644 4.454126 3.066871 2.645777 10 H 5.754697 6.107524 5.351609 3.995233 3.427082 11 H 4.999849 4.973595 3.961333 2.652320 2.700256 12 H 4.016048 4.790306 4.528392 3.376623 2.145258 13 H 3.859220 3.386853 2.138652 1.082462 2.152909 14 H 3.385282 2.147447 1.083788 2.145600 3.399165 15 H 2.152492 1.083405 2.150402 3.397749 3.893433 16 H 1.083769 2.151324 3.385791 3.860732 3.405300 17 H 4.105793 4.720167 4.326818 3.141661 2.112954 18 B 5.662747 5.862128 4.993611 3.652757 3.319430 19 H 6.456568 6.821005 6.068328 4.737027 4.189768 20 H 5.564863 5.554088 4.594093 3.403802 3.419502 6 7 8 9 10 6 C 0.000000 7 H 1.085255 0.000000 8 C 2.498151 2.669539 0.000000 9 C 3.897840 4.196043 1.570323 0.000000 10 H 4.520939 4.633172 2.191995 1.088742 0.000000 11 H 4.039773 4.560564 2.204334 1.087674 1.770334 12 H 2.651871 2.441953 1.091237 2.181285 2.292428 13 H 3.384852 4.285785 2.801689 2.718466 3.693538 14 H 3.851099 4.936347 4.710244 5.075385 5.995229 15 H 3.391576 4.283774 5.406872 6.351540 7.167373 16 H 2.144048 2.460629 4.641829 6.007319 6.626973 17 H 2.832583 2.836534 1.109480 2.212089 2.837569 18 B 4.525857 4.793776 2.259934 1.546487 2.246361 19 H 5.227833 5.278175 2.913014 2.383453 2.657343 20 H 4.631646 5.081946 2.836124 2.381697 3.292658 11 12 13 14 15 11 H 0.000000 12 H 2.868295 0.000000 13 H 2.077098 3.728613 0.000000 14 H 4.421730 5.469221 2.451734 0.000000 15 H 5.972833 5.851664 4.279799 2.478946 0.000000 16 H 6.012784 4.699337 4.942977 4.285708 2.483475 17 H 3.013856 1.723848 3.380229 5.199372 5.776423 18 B 2.264777 3.058487 3.212455 5.546916 6.897617 19 H 3.289882 3.432608 4.387454 6.679684 7.868228 20 H 2.710688 3.828388 2.870982 5.006371 6.514734 16 17 18 19 20 16 H 0.000000 17 H 4.868755 0.000000 18 B 6.595161 2.115464 0.000000 19 H 7.300500 2.476132 1.193340 0.000000 20 H 6.532650 2.573789 1.193109 2.055723 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0487799 1.0056040 0.8619767 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.1538624292 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000074 0.000002 Rot= 1.000000 0.000026 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396432508 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19130720D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.15D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 4.80D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.59D-12 2.48D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.50D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000282951 -0.000350622 0.000208279 2 6 -0.000054648 -0.000244297 0.000205384 3 6 0.000054428 0.000167870 -0.000031971 4 6 -0.000077996 0.000383230 -0.000255426 5 6 -0.000275591 0.000163412 -0.000247041 6 6 -0.000412116 -0.000140213 -0.000003110 7 1 -0.000052002 -0.000026066 0.000000612 8 6 -0.000368360 -0.000217362 -0.000488227 9 6 -0.000264536 0.000480204 -0.000237519 10 1 -0.000013225 0.000037840 -0.000013276 11 1 -0.000035214 0.000016546 -0.000031264 12 1 -0.000036558 -0.000116352 0.000030699 13 1 -0.000000489 0.000054193 -0.000034055 14 1 0.000021781 0.000024731 -0.000003602 15 1 0.000004183 -0.000038828 0.000030842 16 1 -0.000030735 -0.000053595 0.000031487 17 1 -0.000046408 -0.000066278 -0.000132302 18 5 0.001473357 -0.000052424 0.000770367 19 1 0.000219971 -0.000022082 0.000116421 20 1 0.000177108 0.000000094 0.000083703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473357 RMS 0.000278713 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000425( 1) 3 C 2 0.000481( 2) 1 0.002630( 20) 4 C 3 0.000235( 3) 2 0.002088( 21) 1 0.005909( 38) 0 5 C 4 -0.000474( 4) 3 0.001169( 22) 2 0.002436( 39) 0 6 C 1 0.000224( 5) 2 0.001729( 23) 3 0.002468( 40) 0 7 H 6 -0.000001( 6) 1 -0.000107( 24) 2 -0.000047( 41) 0 8 C 5 0.000887( 7) 6 0.002003( 25) 1 0.000057( 42) 0 9 C 8 0.001490( 8) 5 0.000272( 26) 6 -0.001903( 43) 0 10 H 9 -0.000016( 9) 8 -0.000048( 27) 5 0.000057( 44) 0 11 H 9 -0.000037( 10) 8 -0.000068( 28) 5 0.000002( 45) 0 12 H 8 -0.000024( 11) 5 -0.000077( 29) 6 -0.000219( 46) 0 13 H 4 -0.000017( 12) 5 -0.000060( 30) 6 0.000096( 47) 0 14 H 3 -0.000003( 13) 4 -0.000044( 31) 5 0.000044( 48) 0 15 H 2 0.000012( 14) 1 0.000059( 32) 6 0.000069( 49) 0 16 H 1 0.000011( 15) 2 -0.000087( 33) 3 -0.000095( 50) 0 17 H 8 -0.000067( 16) 2 0.000127( 34) 3 -0.000443( 51) 0 18 B 9 -0.000073( 17) 2 0.004755( 35) 3 0.005058( 52) 0 19 H 18 0.000062( 18) 1 0.000196( 36) 2 0.000072( 53) 0 20 H 18 0.000082( 19) 19 -0.000293( 37) 1 -0.000226( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005908846 RMS 0.001507764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.09314 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433315 -0.127783 -0.232998 2 6 0 -2.386997 -0.112777 1.157982 3 6 0 -1.154082 -0.093110 1.797753 4 6 0 0.025585 -0.083377 1.056689 5 6 0 -0.007400 -0.098778 -0.336780 6 6 0 -1.255289 -0.122427 -0.967561 7 1 0 -1.302143 -0.134257 -2.051744 8 6 0 1.229684 -0.035149 -1.210593 9 6 0 2.611317 -0.402166 -0.560576 10 1 0 3.156510 -1.079548 -1.215861 11 1 0 2.466927 -0.886103 0.402820 12 1 0 1.084351 -0.654095 -2.097526 13 1 0 0.972954 -0.051273 1.579362 14 1 0 -1.104851 -0.080499 2.880351 15 1 0 -3.303452 -0.117744 1.735782 16 1 0 -3.387743 -0.145865 -0.746126 17 1 0 1.264072 0.993705 -1.623623 18 5 0 3.097202 1.066191 -0.555660 19 1 0 3.690686 1.508153 -1.491911 20 1 0 2.761312 1.807266 0.317010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391832 0.000000 3 C 2.400332 1.389164 0.000000 4 C 2.776951 2.414887 1.393156 0.000000 5 C 2.428307 2.810159 2.423045 1.393945 0.000000 6 C 1.388293 2.408067 2.767321 2.395778 1.398453 7 H 2.141828 3.388172 3.852563 3.380504 2.149120 8 C 3.792339 4.323951 3.838730 2.567635 1.515907 9 C 5.062698 5.293424 4.453702 3.066461 2.645715 10 H 5.754826 6.107393 5.351274 3.994938 3.427101 11 H 4.999168 4.972814 3.960603 2.651803 2.699849 12 H 4.015899 4.789741 4.527526 3.375763 2.144883 13 H 3.859167 3.386829 2.138627 1.082462 2.152894 14 H 3.385262 2.147440 1.083790 2.145608 3.399215 15 H 2.152518 1.083405 2.150404 3.397769 3.893563 16 H 1.083772 2.151329 3.385757 3.860681 3.405364 17 H 4.106366 4.721433 4.328331 3.142933 2.113321 18 B 5.667125 5.865405 4.995593 3.654588 3.323194 19 H 6.462549 6.825509 6.071055 4.739335 4.194329 20 H 5.570554 5.558676 4.597210 3.406737 3.424355 6 7 8 9 10 6 C 0.000000 7 H 1.085259 0.000000 8 C 2.498354 2.669738 0.000000 9 C 3.898017 4.196490 1.570394 0.000000 10 H 4.521250 4.633774 2.191679 1.088798 0.000000 11 H 4.039312 4.560268 2.204086 1.087739 1.770050 12 H 2.652058 2.442884 1.091267 2.181126 2.291764 13 H 3.384811 4.285776 2.801789 2.717848 3.693040 14 H 3.851080 4.936332 4.710407 5.074776 5.994685 15 H 3.391615 4.283791 5.407150 6.351271 7.167173 16 H 2.144048 2.460590 4.642049 6.007400 6.627191 17 H 2.832552 2.835673 1.109196 2.212147 2.836541 18 B 4.530636 4.799331 2.264843 1.546667 2.245791 19 H 5.234158 5.285760 2.918468 2.383641 2.656642 20 H 4.637556 5.088435 2.841470 2.382067 3.292350 11 12 13 14 15 11 H 0.000000 12 H 2.866544 0.000000 13 H 2.076812 3.727641 0.000000 14 H 4.420944 5.468169 2.451672 0.000000 15 H 5.971970 5.851046 4.279781 2.478966 0.000000 16 H 6.012087 4.699384 4.942927 4.285698 2.483499 17 H 3.014466 1.723986 3.381692 5.201105 5.777819 18 B 2.264373 3.064034 3.212394 5.547821 6.900781 19 H 3.289386 3.440213 4.387550 6.681142 7.872706 20 H 2.710768 3.834120 2.871572 5.008152 6.519197 16 17 18 19 20 16 H 0.000000 17 H 4.869087 0.000000 18 B 6.599991 2.122773 0.000000 19 H 7.307266 2.484041 1.193365 0.000000 20 H 6.538796 2.582569 1.193134 2.055578 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0482057 1.0050740 0.8614302 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.0987179783 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000075 0.000002 Rot= 1.000000 0.000025 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396461772 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19033816D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.14D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-09 4.79D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.63D-12 2.49D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.52D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000272666 -0.000345832 0.000202724 2 6 -0.000049627 -0.000235179 0.000199609 3 6 0.000056367 0.000172673 -0.000031753 4 6 -0.000072679 0.000381015 -0.000249322 5 6 -0.000266524 0.000159472 -0.000241032 6 6 -0.000398869 -0.000141890 -0.000003081 7 1 -0.000050397 -0.000026300 0.000000616 8 6 -0.000359868 -0.000213717 -0.000478197 9 6 -0.000257347 0.000463844 -0.000245818 10 1 -0.000012338 0.000038358 -0.000015608 11 1 -0.000033745 0.000013871 -0.000032574 12 1 -0.000036101 -0.000112578 0.000029639 13 1 -0.000000158 0.000053790 -0.000033346 14 1 0.000021458 0.000025341 -0.000003579 15 1 0.000004415 -0.000037533 0.000030030 16 1 -0.000029668 -0.000052966 0.000030698 17 1 -0.000045157 -0.000064633 -0.000128518 18 5 0.001418372 -0.000055017 0.000767991 19 1 0.000213051 -0.000020186 0.000116366 20 1 0.000171480 -0.000002532 0.000085157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418372 RMS 0.000271309 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000415( 1) 3 C 2 0.000460( 2) 1 0.002522( 20) 4 C 3 0.000218( 3) 2 0.001975( 21) 1 0.005778( 38) 0 5 C 4 -0.000463( 4) 3 0.001095( 22) 2 0.002373( 39) 0 6 C 1 0.000220( 5) 2 0.001679( 23) 3 0.002407( 40) 0 7 H 6 -0.000001( 6) 1 -0.000103( 24) 2 -0.000047( 41) 0 8 C 5 0.000848( 7) 6 0.001949( 25) 1 0.000064( 42) 0 9 C 8 0.001436( 8) 5 0.000245( 26) 6 -0.001849( 43) 0 10 H 9 -0.000014( 9) 8 -0.000050( 27) 5 0.000059( 44) 0 11 H 9 -0.000038( 10) 8 -0.000064( 28) 5 0.000007( 45) 0 12 H 8 -0.000023( 11) 5 -0.000076( 29) 6 -0.000212( 46) 0 13 H 4 -0.000017( 12) 5 -0.000059( 30) 6 0.000095( 47) 0 14 H 3 -0.000003( 13) 4 -0.000044( 31) 5 0.000045( 48) 0 15 H 2 0.000011( 14) 1 0.000058( 32) 6 0.000066( 49) 0 16 H 1 0.000010( 15) 2 -0.000085( 33) 3 -0.000094( 50) 0 17 H 8 -0.000065( 16) 2 0.000124( 34) 3 -0.000430( 51) 0 18 B 9 -0.000078( 17) 2 0.004547( 35) 3 0.004983( 52) 0 19 H 18 0.000058( 18) 1 0.000199( 36) 2 0.000080( 53) 0 20 H 18 0.000083( 19) 19 -0.000279( 37) 1 -0.000225( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005778200 RMS 0.001464820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.13293 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433970 -0.128625 -0.232508 2 6 0 -2.387113 -0.113342 1.158464 3 6 0 -1.153941 -0.092682 1.797676 4 6 0 0.025414 -0.082447 1.056085 5 6 0 -0.008042 -0.098393 -0.337363 6 6 0 -1.256251 -0.122777 -0.967569 7 1 0 -1.303591 -0.135027 -2.051729 8 6 0 1.228813 -0.035665 -1.211748 9 6 0 2.610695 -0.401054 -0.561187 10 1 0 3.156163 -1.078423 -1.216349 11 1 0 2.465961 -0.885744 0.401854 12 1 0 1.083293 -0.657379 -2.096747 13 1 0 0.972958 -0.049710 1.578401 14 1 0 -1.104229 -0.079751 2.880249 15 1 0 -3.303323 -0.118820 1.736648 16 1 0 -3.388598 -0.147400 -0.745244 17 1 0 1.262770 0.991874 -1.627331 18 5 0 3.100920 1.066042 -0.553610 19 1 0 3.696807 1.507614 -1.488548 20 1 0 2.766219 1.807163 0.319512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391845 0.000000 3 C 2.400295 1.389148 0.000000 4 C 2.776900 2.414895 1.393175 0.000000 5 C 2.428382 2.810285 2.423119 1.393941 0.000000 6 C 1.388299 2.408101 2.767300 2.395718 1.398492 7 H 2.141814 3.388190 3.852546 3.380463 2.149149 8 C 3.792563 4.324217 3.838931 2.567766 1.516012 9 C 5.062697 5.293209 4.453292 3.066066 2.645654 10 H 5.754967 6.107292 5.350983 3.994686 3.427137 11 H 4.998497 4.972061 3.959919 2.651335 2.699454 12 H 4.015733 4.789164 4.526658 3.374909 2.144507 13 H 3.859117 3.386809 2.138604 1.082463 2.152878 14 H 3.385242 2.147433 1.083791 2.145617 3.399265 15 H 2.152544 1.083406 2.150407 3.397790 3.893689 16 H 1.083774 2.151334 3.385725 3.860633 3.405427 17 H 4.106938 4.722690 4.329829 3.144191 2.113684 18 B 5.671450 5.868615 4.997502 3.656348 3.326907 19 H 6.468489 6.829952 6.073711 4.741580 4.198855 20 H 5.576197 5.563183 4.600221 3.409572 3.429162 6 7 8 9 10 6 C 0.000000 7 H 1.085263 0.000000 8 C 2.498550 2.669927 0.000000 9 C 3.898186 4.196918 1.570458 0.000000 10 H 4.521564 4.634356 2.191357 1.088853 0.000000 11 H 4.038848 4.559952 2.203833 1.087804 1.769769 12 H 2.652227 2.443787 1.091297 2.180965 2.291106 13 H 3.384771 4.285768 2.801891 2.717253 3.692596 14 H 3.851061 4.936316 4.710569 5.074187 5.994197 15 H 3.391653 4.283806 5.407421 6.351008 7.167007 16 H 2.144048 2.460551 4.642262 6.007474 6.627416 17 H 2.832525 2.834825 1.108918 2.212196 2.835484 18 B 4.535371 4.804857 2.269733 1.546851 2.245219 19 H 5.240455 5.293337 2.923923 2.383831 2.655933 20 H 4.643437 5.094924 2.846821 2.382444 3.292041 11 12 13 14 15 11 H 0.000000 12 H 2.864774 0.000000 13 H 2.076602 3.726681 0.000000 14 H 4.420218 5.467120 2.451615 0.000000 15 H 5.971138 5.850416 4.279766 2.478985 0.000000 16 H 6.011394 4.699410 4.942879 4.285689 2.483522 17 H 3.015079 1.724123 3.383136 5.202821 5.779204 18 B 2.263967 3.069572 3.212257 5.548649 6.903876 19 H 3.288884 3.447833 4.387572 6.682519 7.877118 20 H 2.710845 3.839859 2.872032 5.009809 6.523575 16 17 18 19 20 16 H 0.000000 17 H 4.869420 0.000000 18 B 6.604772 2.130064 0.000000 19 H 7.313996 2.491943 1.193389 0.000000 20 H 6.544907 2.591381 1.193158 2.055433 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0476091 1.0045554 0.8608904 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.0442701530 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000030 -0.000075 0.000002 Rot= 1.000000 0.000024 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396490276 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18931876D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.38D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.13D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 4.79D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.66D-12 2.49D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.54D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000262647 -0.000341033 0.000197417 2 6 -0.000044598 -0.000225972 0.000194082 3 6 0.000058473 0.000177367 -0.000031604 4 6 -0.000067378 0.000378586 -0.000243593 5 6 -0.000257681 0.000155428 -0.000235385 6 6 -0.000386040 -0.000143685 -0.000003112 7 1 -0.000048853 -0.000026549 0.000000616 8 6 -0.000351520 -0.000210115 -0.000468578 9 6 -0.000250309 0.000447833 -0.000253636 10 1 -0.000011458 0.000038872 -0.000017858 11 1 -0.000032328 0.000011245 -0.000033846 12 1 -0.000035627 -0.000108917 0.000028580 13 1 0.000000178 0.000053362 -0.000032682 14 1 0.000021174 0.000025940 -0.000003562 15 1 0.000004656 -0.000036216 0.000029255 16 1 -0.000028634 -0.000052330 0.000029949 17 1 -0.000043936 -0.000063021 -0.000124847 18 5 0.001364429 -0.000057406 0.000765922 19 1 0.000206212 -0.000018296 0.000116310 20 1 0.000165888 -0.000005092 0.000086574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364429 RMS 0.000264135 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000405( 1) 3 C 2 0.000441( 2) 1 0.002417( 20) 4 C 3 0.000200( 3) 2 0.001863( 21) 1 0.005652( 38) 0 5 C 4 -0.000453( 4) 3 0.001022( 22) 2 0.002312( 39) 0 6 C 1 0.000217( 5) 2 0.001632( 23) 3 0.002347( 40) 0 7 H 6 -0.000001( 6) 1 -0.000100( 24) 2 -0.000047( 41) 0 8 C 5 0.000808( 7) 6 0.001899( 25) 1 0.000071( 42) 0 9 C 8 0.001384( 8) 5 0.000217( 26) 6 -0.001798( 43) 0 10 H 9 -0.000012( 9) 8 -0.000052( 27) 5 0.000061( 44) 0 11 H 9 -0.000038( 10) 8 -0.000059( 28) 5 0.000012( 45) 0 12 H 8 -0.000022( 11) 5 -0.000075( 29) 6 -0.000205( 46) 0 13 H 4 -0.000016( 12) 5 -0.000058( 30) 6 0.000094( 47) 0 14 H 3 -0.000003( 13) 4 -0.000043( 31) 5 0.000046( 48) 0 15 H 2 0.000011( 14) 1 0.000057( 32) 6 0.000064( 49) 0 16 H 1 0.000010( 15) 2 -0.000082( 33) 3 -0.000093( 50) 0 17 H 8 -0.000064( 16) 2 0.000120( 34) 3 -0.000418( 51) 0 18 B 9 -0.000083( 17) 2 0.004343( 35) 3 0.004910( 52) 0 19 H 18 0.000053( 18) 1 0.000201( 36) 2 0.000088( 53) 0 20 H 18 0.000083( 19) 19 -0.000265( 37) 1 -0.000224( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005652485 RMS 0.001423291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.17272 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434618 -0.129476 -0.232018 2 6 0 -2.387219 -0.113899 1.158945 3 6 0 -1.153790 -0.092230 1.797597 4 6 0 0.025251 -0.081498 1.055479 5 6 0 -0.008678 -0.098007 -0.337947 6 6 0 -1.257206 -0.123141 -0.967577 7 1 0 -1.305032 -0.135826 -2.051715 8 6 0 1.227939 -0.036185 -1.212909 9 6 0 2.610074 -0.399952 -0.561833 10 1 0 3.155833 -1.077254 -1.216916 11 1 0 2.465011 -0.885452 0.400824 12 1 0 1.082221 -0.660642 -2.095979 13 1 0 0.972973 -0.048120 1.577435 14 1 0 -1.103598 -0.078966 2.880146 15 1 0 -3.303183 -0.119884 1.737514 16 1 0 -3.389446 -0.148958 -0.744361 17 1 0 1.261470 0.990042 -1.631029 18 5 0 3.104589 1.065883 -0.551510 19 1 0 3.702887 1.507117 -1.485098 20 1 0 2.771090 1.806982 0.322123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391857 0.000000 3 C 2.400259 1.389133 0.000000 4 C 2.776852 2.414904 1.393195 0.000000 5 C 2.428456 2.810408 2.423193 1.393937 0.000000 6 C 1.388304 2.408134 2.767279 2.395659 1.398530 7 H 2.141799 3.388207 3.852528 3.380423 2.149177 8 C 3.792780 4.324476 3.839130 2.567897 1.516114 9 C 5.062692 5.292999 4.452895 3.065685 2.645592 10 H 5.755124 6.107224 5.350739 3.994478 3.427191 11 H 4.997836 4.971336 3.959281 2.650915 2.699073 12 H 4.015551 4.788577 4.525790 3.374060 2.144130 13 H 3.859070 3.386791 2.138584 1.082465 2.152863 14 H 3.385222 2.147425 1.083793 2.145626 3.399314 15 H 2.152569 1.083407 2.150410 3.397811 3.893813 16 H 1.083776 2.151339 3.385694 3.860586 3.405489 17 H 4.107508 4.723935 4.331312 3.145435 2.114046 18 B 5.675719 5.871754 4.999333 3.658036 3.330569 19 H 6.474382 6.834328 6.076291 4.743758 4.203344 20 H 5.581787 5.567603 4.603120 3.412302 3.433918 6 7 8 9 10 6 C 0.000000 7 H 1.085267 0.000000 8 C 2.498738 2.670106 0.000000 9 C 3.898346 4.197328 1.570517 0.000000 10 H 4.521881 4.634921 2.191030 1.088909 0.000000 11 H 4.038383 4.559618 2.203574 1.087870 1.769493 12 H 2.652379 2.444661 1.091326 2.180802 2.290455 13 H 3.384732 4.285759 2.801993 2.716680 3.692206 14 H 3.851041 4.936300 4.710731 5.073619 5.993767 15 H 3.391689 4.283821 5.407686 6.350751 7.166875 16 H 2.144048 2.460513 4.642467 6.007541 6.627647 17 H 2.832503 2.833988 1.108644 2.212238 2.834398 18 B 4.540060 4.810352 2.274603 1.547038 2.244644 19 H 5.246721 5.300903 2.929374 2.384025 2.655214 20 H 4.649287 5.101410 2.852175 2.382827 3.291729 11 12 13 14 15 11 H 0.000000 12 H 2.862984 0.000000 13 H 2.076467 3.725733 0.000000 14 H 4.419551 5.466074 2.451562 0.000000 15 H 5.970335 5.849774 4.279754 2.479003 0.000000 16 H 6.010702 4.699414 4.942834 4.285680 2.483544 17 H 3.015695 1.724258 3.384560 5.204519 5.780578 18 B 2.263561 3.075101 3.212039 5.549394 6.906897 19 H 3.288378 3.455466 4.387516 6.683810 7.881458 20 H 2.710919 3.845603 2.872357 5.011336 6.527859 16 17 18 19 20 16 H 0.000000 17 H 4.869755 0.000000 18 B 6.609502 2.137335 0.000000 19 H 7.320687 2.499836 1.193413 0.000000 20 H 6.550977 2.600220 1.193182 2.055289 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0469886 1.0040489 0.8603579 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.9905513022 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000030 -0.000075 0.000002 Rot= 1.000000 0.000023 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396518044 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18824931D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.39D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.13D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.78D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.69D-12 2.50D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.56D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000252889 -0.000336224 0.000192352 2 6 -0.000039561 -0.000216696 0.000188794 3 6 0.000060741 0.000181949 -0.000031520 4 6 -0.000062092 0.000375959 -0.000238230 5 6 -0.000249060 0.000151295 -0.000230091 6 6 -0.000373619 -0.000145578 -0.000003200 7 1 -0.000047367 -0.000026808 0.000000612 8 6 -0.000343316 -0.000206568 -0.000459361 9 6 -0.000243428 0.000432166 -0.000260980 10 1 -0.000010585 0.000039382 -0.000020027 11 1 -0.000030964 0.000008667 -0.000035083 12 1 -0.000035140 -0.000105369 0.000027523 13 1 0.000000519 0.000052912 -0.000032060 14 1 0.000020927 0.000026527 -0.000003553 15 1 0.000004908 -0.000034882 0.000028518 16 1 -0.000027631 -0.000051690 0.000029237 17 1 -0.000042742 -0.000061442 -0.000121289 18 5 0.001311507 -0.000059600 0.000764151 19 1 0.000199456 -0.000016413 0.000116251 20 1 0.000160335 -0.000007588 0.000087954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311507 RMS 0.000257192 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000396( 1) 3 C 2 0.000421( 2) 1 0.002314( 20) 4 C 3 0.000182( 3) 2 0.001752( 21) 1 0.005532( 38) 0 5 C 4 -0.000444( 4) 3 0.000948( 22) 2 0.002255( 39) 0 6 C 1 0.000214( 5) 2 0.001587( 23) 3 0.002290( 40) 0 7 H 6 -0.000001( 6) 1 -0.000097( 24) 2 -0.000048( 41) 0 8 C 5 0.000770( 7) 6 0.001852( 25) 1 0.000078( 42) 0 9 C 8 0.001333( 8) 5 0.000187( 26) 6 -0.001749( 43) 0 10 H 9 -0.000010( 9) 8 -0.000055( 27) 5 0.000063( 44) 0 11 H 9 -0.000038( 10) 8 -0.000056( 28) 5 0.000016( 45) 0 12 H 8 -0.000021( 11) 5 -0.000074( 29) 6 -0.000199( 46) 0 13 H 4 -0.000015( 12) 5 -0.000058( 30) 6 0.000094( 47) 0 14 H 3 -0.000003( 13) 4 -0.000043( 31) 5 0.000047( 48) 0 15 H 2 0.000010( 14) 1 0.000056( 32) 6 0.000062( 49) 0 16 H 1 0.000009( 15) 2 -0.000080( 33) 3 -0.000092( 50) 0 17 H 8 -0.000062( 16) 2 0.000117( 34) 3 -0.000406( 51) 0 18 B 9 -0.000088( 17) 2 0.004141( 35) 3 0.004838( 52) 0 19 H 18 0.000049( 18) 1 0.000203( 36) 2 0.000096( 53) 0 20 H 18 0.000083( 19) 19 -0.000251( 37) 1 -0.000222( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005531600 RMS 0.001383178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.21251 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435259 -0.130338 -0.231528 2 6 0 -2.387315 -0.114446 1.159425 3 6 0 -1.153630 -0.091755 1.797516 4 6 0 0.025097 -0.080532 1.054871 5 6 0 -0.009310 -0.097623 -0.338534 6 6 0 -1.258154 -0.123519 -0.967585 7 1 0 -1.306466 -0.136654 -2.051700 8 6 0 1.227064 -0.036710 -1.214077 9 6 0 2.609454 -0.398862 -0.562514 10 1 0 3.155521 -1.076037 -1.217563 11 1 0 2.464078 -0.885232 0.399731 12 1 0 1.081136 -0.663882 -2.095222 13 1 0 0.972999 -0.046501 1.576461 14 1 0 -1.102958 -0.078142 2.880040 15 1 0 -3.303032 -0.120935 1.738381 16 1 0 -3.390285 -0.150536 -0.743476 17 1 0 1.260172 0.988210 -1.634716 18 5 0 3.108208 1.065714 -0.549359 19 1 0 3.708921 1.506665 -1.481560 20 1 0 2.775920 1.806721 0.324845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391869 0.000000 3 C 2.400224 1.389119 0.000000 4 C 2.776806 2.414914 1.393214 0.000000 5 C 2.428528 2.810528 2.423264 1.393934 0.000000 6 C 1.388309 2.408165 2.767258 2.395602 1.398567 7 H 2.141784 3.388222 3.852510 3.380384 2.149204 8 C 3.792990 4.324730 3.839326 2.568028 1.516215 9 C 5.062685 5.292793 4.452511 3.065317 2.645531 10 H 5.755296 6.107189 5.350542 3.994313 3.427264 11 H 4.997184 4.970639 3.958689 2.650543 2.698705 12 H 4.015353 4.787980 4.524921 3.373218 2.143752 13 H 3.859025 3.386775 2.138566 1.082466 2.152847 14 H 3.385203 2.147418 1.083795 2.145636 3.399362 15 H 2.152594 1.083407 2.150413 3.397832 3.893935 16 H 1.083778 2.151345 3.385664 3.860542 3.405550 17 H 4.108076 4.725170 4.332779 3.146664 2.114404 18 B 5.679928 5.874818 5.001082 3.659646 3.334174 19 H 6.480224 6.838632 6.078790 4.745865 4.207789 20 H 5.587318 5.571929 4.605902 3.414921 3.438619 6 7 8 9 10 6 C 0.000000 7 H 1.085270 0.000000 8 C 2.498920 2.670276 0.000000 9 C 3.898498 4.197720 1.570570 0.000000 10 H 4.522202 4.635467 2.190699 1.088965 0.000000 11 H 4.037917 4.559264 2.203309 1.087937 1.769221 12 H 2.652515 2.445508 1.091355 2.180638 2.289810 13 H 3.384693 4.285749 2.802097 2.716129 3.691872 14 H 3.851021 4.936284 4.710893 5.073070 5.993395 15 H 3.391724 4.283835 5.407945 6.350500 7.166780 16 H 2.144047 2.460476 4.642664 6.007602 6.627887 17 H 2.832485 2.833165 1.108375 2.212272 2.833282 18 B 4.544701 4.815815 2.279450 1.547227 2.244067 19 H 5.252952 5.308453 2.934820 2.384221 2.654487 20 H 4.655100 5.107891 2.857529 2.383215 3.291415 11 12 13 14 15 11 H 0.000000 12 H 2.861174 0.000000 13 H 2.076410 3.724796 0.000000 14 H 4.418944 5.465033 2.451513 0.000000 15 H 5.969564 5.849123 4.279743 2.479020 0.000000 16 H 6.010014 4.699399 4.942791 4.285671 2.483567 17 H 3.016315 1.724392 3.385965 5.206199 5.781939 18 B 2.263155 3.080619 3.211736 5.550054 6.909840 19 H 3.287867 3.463107 4.387378 6.685009 7.885721 20 H 2.710990 3.851350 2.872542 5.012726 6.532044 16 17 18 19 20 16 H 0.000000 17 H 4.870092 0.000000 18 B 6.614179 2.144585 0.000000 19 H 7.327333 2.507714 1.193437 0.000000 20 H 6.557000 2.609086 1.193205 2.055145 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0463422 1.0035552 0.8598330 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.9375959303 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000075 0.000002 Rot= 1.000000 0.000022 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396545101 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18713016D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-09 4.76D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.73D-12 2.51D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.58D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000243385 -0.000331405 0.000187524 2 6 -0.000034514 -0.000207372 0.000183741 3 6 0.000063169 0.000186420 -0.000031502 4 6 -0.000056820 0.000373152 -0.000233225 5 6 -0.000240655 0.000147085 -0.000225141 6 6 -0.000361599 -0.000147550 -0.000003344 7 1 -0.000045939 -0.000027076 0.000000605 8 6 -0.000335254 -0.000203092 -0.000450537 9 6 -0.000236708 0.000416837 -0.000267861 10 1 -0.000009719 0.000039889 -0.000022114 11 1 -0.000029651 0.000006139 -0.000036284 12 1 -0.000034639 -0.000101933 0.000026470 13 1 0.000000866 0.000052440 -0.000031481 14 1 0.000020718 0.000027101 -0.000003549 15 1 0.000005170 -0.000033535 0.000027817 16 1 -0.000026660 -0.000051044 0.000028563 17 1 -0.000041576 -0.000059898 -0.000117841 18 5 0.001259590 -0.000061603 0.000762670 19 1 0.000192782 -0.000014535 0.000116192 20 1 0.000154823 -0.000010022 0.000089299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259590 RMS 0.000250479 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000388( 1) 3 C 2 0.000402( 2) 1 0.002215( 20) 4 C 3 0.000164( 3) 2 0.001642( 21) 1 0.005415( 38) 0 5 C 4 -0.000436( 4) 3 0.000874( 22) 2 0.002200( 39) 0 6 C 1 0.000213( 5) 2 0.001545( 23) 3 0.002235( 40) 0 7 H 6 -0.000001( 6) 1 -0.000094( 24) 2 -0.000048( 41) 0 8 C 5 0.000732( 7) 6 0.001808( 25) 1 0.000085( 42) 0 9 C 8 0.001283( 8) 5 0.000157( 26) 6 -0.001702( 43) 0 10 H 9 -0.000009( 9) 8 -0.000057( 27) 5 0.000066( 44) 0 11 H 9 -0.000038( 10) 8 -0.000052( 28) 5 0.000021( 45) 0 12 H 8 -0.000020( 11) 5 -0.000073( 29) 6 -0.000192( 46) 0 13 H 4 -0.000015( 12) 5 -0.000057( 30) 6 0.000093( 47) 0 14 H 3 -0.000003( 13) 4 -0.000042( 31) 5 0.000048( 48) 0 15 H 2 0.000009( 14) 1 0.000055( 32) 6 0.000059( 49) 0 16 H 1 0.000009( 15) 2 -0.000078( 33) 3 -0.000090( 50) 0 17 H 8 -0.000061( 16) 2 0.000113( 34) 3 -0.000395( 51) 0 18 B 9 -0.000093( 17) 2 0.003943( 35) 3 0.004769( 52) 0 19 H 18 0.000045( 18) 1 0.000205( 36) 2 0.000104( 53) 0 20 H 18 0.000084( 19) 19 -0.000237( 37) 1 -0.000221( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005415446 RMS 0.001344483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.25230 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435891 -0.131209 -0.231037 2 6 0 -2.387400 -0.114983 1.159905 3 6 0 -1.153459 -0.091255 1.797432 4 6 0 0.024953 -0.079548 1.054259 5 6 0 -0.009936 -0.097240 -0.339123 6 6 0 -1.259096 -0.123912 -0.967595 7 1 0 -1.307894 -0.137512 -2.051686 8 6 0 1.226187 -0.037239 -1.215253 9 6 0 2.608835 -0.397783 -0.563231 10 1 0 3.155228 -1.074774 -1.218292 11 1 0 2.463160 -0.885086 0.398573 12 1 0 1.080039 -0.667100 -2.094477 13 1 0 0.973037 -0.044856 1.575480 14 1 0 -1.102307 -0.077279 2.879931 15 1 0 -3.302869 -0.121972 1.739249 16 1 0 -3.391117 -0.152136 -0.742589 17 1 0 1.258876 0.986378 -1.638393 18 5 0 3.111773 1.065535 -0.547156 19 1 0 3.714904 1.506261 -1.477931 20 1 0 2.780702 1.806378 0.327680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391881 0.000000 3 C 2.400190 1.389105 0.000000 4 C 2.776762 2.414925 1.393233 0.000000 5 C 2.428599 2.810646 2.423334 1.393931 0.000000 6 C 1.388314 2.408195 2.767237 2.395547 1.398603 7 H 2.141770 3.388237 3.852492 3.380345 2.149230 8 C 3.793194 4.324977 3.839519 2.568159 1.516312 9 C 5.062674 5.292592 4.452140 3.064962 2.645470 10 H 5.755484 6.107187 5.350391 3.994194 3.427357 11 H 4.996542 4.969971 3.958144 2.650220 2.698351 12 H 4.015140 4.787375 4.524054 3.372382 2.143374 13 H 3.858983 3.386762 2.138551 1.082468 2.152832 14 H 3.385185 2.147411 1.083797 2.145646 3.399409 15 H 2.152618 1.083408 2.150416 3.397854 3.894053 16 H 1.083780 2.151351 3.385635 3.860500 3.405610 17 H 4.108643 4.726393 4.334230 3.147878 2.114761 18 B 5.684074 5.877803 5.002745 3.661175 3.337722 19 H 6.486010 6.842859 6.081203 4.747896 4.212189 20 H 5.592785 5.576155 4.608558 3.417424 3.443261 6 7 8 9 10 6 C 0.000000 7 H 1.085274 0.000000 8 C 2.499095 2.670438 0.000000 9 C 3.898641 4.198095 1.570618 0.000000 10 H 4.522526 4.635997 2.190363 1.089021 0.000000 11 H 4.037448 4.558891 2.203040 1.088005 1.768952 12 H 2.652634 2.446328 1.091384 2.180473 2.289172 13 H 3.384656 4.285739 2.802202 2.715599 3.691591 14 H 3.851001 4.936267 4.711053 5.072540 5.993082 15 H 3.391757 4.283848 5.408198 6.350254 7.166721 16 H 2.144047 2.460440 4.642855 6.007656 6.628136 17 H 2.832472 2.832357 1.108110 2.212298 2.832134 18 B 4.549291 4.821243 2.284272 1.547419 2.243487 19 H 5.259143 5.315984 2.940257 2.384418 2.653751 20 H 4.660872 5.114363 2.862880 2.383608 3.291099 11 12 13 14 15 11 H 0.000000 12 H 2.859343 0.000000 13 H 2.076430 3.723872 0.000000 14 H 4.418398 5.463996 2.451468 0.000000 15 H 5.968822 5.848461 4.279736 2.479037 0.000000 16 H 6.009328 4.699364 4.942751 4.285662 2.483590 17 H 3.016937 1.724525 3.387348 5.207859 5.783288 18 B 2.262747 3.086125 3.211346 5.550623 6.912702 19 H 3.287351 3.470756 4.387154 6.686111 7.889901 20 H 2.711058 3.857096 2.872582 5.013971 6.536122 16 17 18 19 20 16 H 0.000000 17 H 4.870432 0.000000 18 B 6.618798 2.151811 0.000000 19 H 7.333931 2.515572 1.193461 0.000000 20 H 6.562971 2.617976 1.193228 2.055002 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0456682 1.0030751 0.8593164 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.8854406644 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000075 0.000002 Rot= 1.000000 0.000020 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396571470 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18596165D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 4.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.49D-09 4.75D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.76D-12 2.51D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.60D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000234131 -0.000326579 0.000182925 2 6 -0.000029460 -0.000198018 0.000178915 3 6 0.000065753 0.000190776 -0.000031548 4 6 -0.000051563 0.000370182 -0.000228568 5 6 -0.000232463 0.000142812 -0.000220524 6 6 -0.000349968 -0.000149583 -0.000003542 7 1 -0.000044566 -0.000027350 0.000000595 8 6 -0.000327333 -0.000199699 -0.000442099 9 6 -0.000230151 0.000401844 -0.000274290 10 1 -0.000008861 0.000040393 -0.000024120 11 1 -0.000028387 0.000003660 -0.000037451 12 1 -0.000034126 -0.000098609 0.000025422 13 1 0.000001217 0.000051950 -0.000030943 14 1 0.000020545 0.000027662 -0.000003553 15 1 0.000005441 -0.000032177 0.000027152 16 1 -0.000025719 -0.000050394 0.000027926 17 1 -0.000040436 -0.000058390 -0.000114505 18 5 0.001208663 -0.000063424 0.000761471 19 1 0.000186190 -0.000012665 0.000116131 20 1 0.000149355 -0.000012393 0.000090608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208663 RMS 0.000243996 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000381( 1) 3 C 2 0.000383( 2) 1 0.002117( 20) 4 C 3 0.000145( 3) 2 0.001533( 21) 1 0.005304( 38) 0 5 C 4 -0.000429( 4) 3 0.000800( 22) 2 0.002147( 39) 0 6 C 1 0.000211( 5) 2 0.001505( 23) 3 0.002183( 40) 0 7 H 6 -0.000001( 6) 1 -0.000091( 24) 2 -0.000049( 41) 0 8 C 5 0.000694( 7) 6 0.001768( 25) 1 0.000093( 42) 0 9 C 8 0.001233( 8) 5 0.000125( 26) 6 -0.001656( 43) 0 10 H 9 -0.000007( 9) 8 -0.000059( 27) 5 0.000068( 44) 0 11 H 9 -0.000038( 10) 8 -0.000048( 28) 5 0.000025( 45) 0 12 H 8 -0.000020( 11) 5 -0.000072( 29) 6 -0.000186( 46) 0 13 H 4 -0.000014( 12) 5 -0.000056( 30) 6 0.000092( 47) 0 14 H 3 -0.000003( 13) 4 -0.000042( 31) 5 0.000049( 48) 0 15 H 2 0.000009( 14) 1 0.000054( 32) 6 0.000057( 49) 0 16 H 1 0.000008( 15) 2 -0.000076( 33) 3 -0.000089( 50) 0 17 H 8 -0.000059( 16) 2 0.000110( 34) 3 -0.000384( 51) 0 18 B 9 -0.000097( 17) 2 0.003748( 35) 3 0.004702( 52) 0 19 H 18 0.000041( 18) 1 0.000208( 36) 2 0.000112( 53) 0 20 H 18 0.000084( 19) 19 -0.000223( 37) 1 -0.000219( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005303923 RMS 0.001307212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.29209 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436514 -0.132089 -0.230546 2 6 0 -2.387473 -0.115508 1.160384 3 6 0 -1.153277 -0.090731 1.797346 4 6 0 0.024820 -0.078546 1.053644 5 6 0 -0.010556 -0.096858 -0.339715 6 6 0 -1.260031 -0.124321 -0.967605 7 1 0 -1.309315 -0.138401 -2.051671 8 6 0 1.225308 -0.037773 -1.216438 9 6 0 2.608218 -0.396716 -0.563984 10 1 0 3.154956 -1.073462 -1.219103 11 1 0 2.462258 -0.885016 0.397350 12 1 0 1.078930 -0.670295 -2.093745 13 1 0 0.973087 -0.043184 1.574490 14 1 0 -1.101644 -0.076375 2.879819 15 1 0 -3.302692 -0.122990 1.740119 16 1 0 -3.391940 -0.153755 -0.741698 17 1 0 1.257583 0.984547 -1.642059 18 5 0 3.115280 1.065347 -0.544899 19 1 0 3.720831 1.505908 -1.474211 20 1 0 2.785432 1.805951 0.330630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391893 0.000000 3 C 2.400158 1.389092 0.000000 4 C 2.776720 2.414936 1.393253 0.000000 5 C 2.428669 2.810761 2.423403 1.393928 0.000000 6 C 1.388318 2.408223 2.767215 2.395493 1.398638 7 H 2.141755 3.388252 3.852474 3.380308 2.149254 8 C 3.793392 4.325218 3.839709 2.568288 1.516408 9 C 5.062660 5.292395 4.451780 3.064620 2.645409 10 H 5.755689 6.107221 5.350289 3.994119 3.427469 11 H 4.995910 4.969332 3.957647 2.649947 2.698012 12 H 4.014913 4.786763 4.523189 3.371554 2.142996 13 H 3.858943 3.386751 2.138539 1.082470 2.152816 14 H 3.385166 2.147404 1.083798 2.145656 3.399455 15 H 2.152642 1.083409 2.150419 3.397876 3.894169 16 H 1.083782 2.151356 3.385607 3.860461 3.405669 17 H 4.109209 4.727604 4.335663 3.149076 2.115115 18 B 5.688153 5.880705 5.004319 3.662618 3.341208 19 H 6.491736 6.847004 6.083524 4.749847 4.216538 20 H 5.598182 5.580273 4.611083 3.419804 3.447839 6 7 8 9 10 6 C 0.000000 7 H 1.085278 0.000000 8 C 2.499264 2.670591 0.000000 9 C 3.898777 4.198452 1.570660 0.000000 10 H 4.522856 4.636510 2.190022 1.089076 0.000000 11 H 4.036978 4.558498 2.202765 1.088073 1.768689 12 H 2.652739 2.447120 1.091412 2.180306 2.288542 13 H 3.384619 4.285729 2.802306 2.715089 3.691366 14 H 3.850981 4.936251 4.711212 5.072028 5.992828 15 H 3.391789 4.283860 5.408445 6.350013 7.166701 16 H 2.144046 2.460404 4.643038 6.007703 6.628394 17 H 2.832465 2.831565 1.107850 2.212317 2.830956 18 B 4.553827 4.826636 2.289067 1.547612 2.242905 19 H 5.265291 5.323493 2.945680 2.384618 2.653006 20 H 4.666598 5.120822 2.868227 2.384006 3.290781 11 12 13 14 15 11 H 0.000000 12 H 2.857491 0.000000 13 H 2.076528 3.722959 0.000000 14 H 4.417913 5.462965 2.451427 0.000000 15 H 5.968112 5.847792 4.279730 2.479053 0.000000 16 H 6.008644 4.699311 4.942713 4.285654 2.483612 17 H 3.017564 1.724656 3.388710 5.209499 5.784623 18 B 2.262340 3.091617 3.210863 5.551096 6.915476 19 H 3.286831 3.478408 4.386839 6.687112 7.893991 20 H 2.711124 3.862841 2.872470 5.015065 6.540086 16 17 18 19 20 16 H 0.000000 17 H 4.870774 0.000000 18 B 6.623356 2.159010 0.000000 19 H 7.340474 2.523407 1.193485 0.000000 20 H 6.568885 2.626886 1.193251 2.054860 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0449648 1.0026092 0.8588085 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.8341241825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000075 0.000001 Rot= 1.000000 0.000019 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396597175 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18474417D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-02 4.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.50D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.80D-12 2.52D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.62D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000225119 -0.000321744 0.000178551 2 6 -0.000024399 -0.000188654 0.000174310 3 6 0.000068485 0.000195016 -0.000031656 4 6 -0.000046322 0.000367064 -0.000224248 5 6 -0.000224481 0.000138490 -0.000216231 6 6 -0.000338719 -0.000151658 -0.000003792 7 1 -0.000043249 -0.000027629 0.000000581 8 6 -0.000319554 -0.000196403 -0.000434039 9 6 -0.000223760 0.000387184 -0.000280277 10 1 -0.000008012 0.000040895 -0.000026046 11 1 -0.000027172 0.000001232 -0.000038585 12 1 -0.000033602 -0.000095398 0.000024381 13 1 0.000001573 0.000051442 -0.000030445 14 1 0.000020406 0.000028210 -0.000003562 15 1 0.000005721 -0.000030812 0.000026520 16 1 -0.000024809 -0.000049740 0.000027323 17 1 -0.000039321 -0.000056920 -0.000111278 18 5 0.001158716 -0.000065068 0.000760545 19 1 0.000179682 -0.000010801 0.000116069 20 1 0.000143935 -0.000014705 0.000091883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158716 RMS 0.000237745 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000374( 1) 3 C 2 0.000365( 2) 1 0.002022( 20) 4 C 3 0.000127( 3) 2 0.001425( 21) 1 0.005197( 38) 0 5 C 4 -0.000423( 4) 3 0.000725( 22) 2 0.002097( 39) 0 6 C 1 0.000211( 5) 2 0.001467( 23) 3 0.002133( 40) 0 7 H 6 -0.000001( 6) 1 -0.000089( 24) 2 -0.000049( 41) 0 8 C 5 0.000657( 7) 6 0.001731( 25) 1 0.000101( 42) 0 9 C 8 0.001185( 8) 5 0.000093( 26) 6 -0.001613( 43) 0 10 H 9 -0.000005( 9) 8 -0.000061( 27) 5 0.000070( 44) 0 11 H 9 -0.000039( 10) 8 -0.000044( 28) 5 0.000029( 45) 0 12 H 8 -0.000019( 11) 5 -0.000070( 29) 6 -0.000180( 46) 0 13 H 4 -0.000014( 12) 5 -0.000056( 30) 6 0.000091( 47) 0 14 H 3 -0.000003( 13) 4 -0.000042( 31) 5 0.000050( 48) 0 15 H 2 0.000008( 14) 1 0.000053( 32) 6 0.000055( 49) 0 16 H 1 0.000008( 15) 2 -0.000074( 33) 3 -0.000088( 50) 0 17 H 8 -0.000058( 16) 2 0.000107( 34) 3 -0.000373( 51) 0 18 B 9 -0.000101( 17) 2 0.003556( 35) 3 0.004637( 52) 0 19 H 18 0.000037( 18) 1 0.000210( 36) 2 0.000119( 53) 0 20 H 18 0.000084( 19) 19 -0.000210( 37) 1 -0.000218( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005196936 RMS 0.001271372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.33188 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437129 -0.132978 -0.230054 2 6 0 -2.387534 -0.116020 1.160863 3 6 0 -1.153082 -0.090182 1.797258 4 6 0 0.024698 -0.077528 1.053025 5 6 0 -0.011170 -0.096479 -0.340311 6 6 0 -1.260960 -0.124746 -0.967616 7 1 0 -1.310730 -0.139322 -2.051657 8 6 0 1.224429 -0.038312 -1.217630 9 6 0 2.607602 -0.395663 -0.564772 10 1 0 3.154704 -1.072100 -1.219998 11 1 0 2.461373 -0.885024 0.396058 12 1 0 1.077811 -0.673466 -2.093028 13 1 0 0.973151 -0.041487 1.573491 14 1 0 -1.100969 -0.075431 2.879704 15 1 0 -3.302501 -0.123990 1.740990 16 1 0 -3.392754 -0.155394 -0.740805 17 1 0 1.256294 0.982716 -1.645712 18 5 0 3.118726 1.065148 -0.542588 19 1 0 3.726695 1.505607 -1.470399 20 1 0 2.790103 1.805439 0.333698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391905 0.000000 3 C 2.400126 1.389079 0.000000 4 C 2.776681 2.414948 1.393273 0.000000 5 C 2.428737 2.810874 2.423469 1.393926 0.000000 6 C 1.388322 2.408250 2.767194 2.395440 1.398672 7 H 2.141740 3.388265 3.852456 3.380271 2.149278 8 C 3.793583 4.325453 3.839895 2.568417 1.516502 9 C 5.062642 5.292202 4.451432 3.064289 2.645347 10 H 5.755913 6.107290 5.350235 3.994088 3.427601 11 H 4.995288 4.968721 3.957198 2.649724 2.697686 12 H 4.014673 4.786144 4.522326 3.370732 2.142618 13 H 3.858906 3.386742 2.138529 1.082473 2.152801 14 H 3.385149 2.147397 1.083800 2.145667 3.399500 15 H 2.152665 1.083409 2.150422 3.397898 3.894282 16 H 1.083784 2.151362 3.385580 3.860423 3.405727 17 H 4.109772 4.728802 4.337078 3.150258 2.115467 18 B 5.692162 5.883520 5.005797 3.663973 3.344629 19 H 6.497394 6.851059 6.085749 4.751712 4.220831 20 H 5.603502 5.584276 4.613469 3.422055 3.452349 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 C 2.499427 2.670736 0.000000 9 C 3.898904 4.198793 1.570698 0.000000 10 H 4.523192 4.637007 2.189677 1.089132 0.000000 11 H 4.036507 4.558085 2.202486 1.088142 1.768430 12 H 2.652828 2.447886 1.091440 2.180138 2.287920 13 H 3.384584 4.285718 2.802411 2.714597 3.691194 14 H 3.850961 4.936234 4.711369 5.071534 5.992633 15 H 3.391819 4.283872 5.408685 6.349777 7.166719 16 H 2.144045 2.460369 4.643215 6.007744 6.628664 17 H 2.832464 2.830790 1.107596 2.212328 2.829746 18 B 4.558305 4.831989 2.293833 1.547808 2.242322 19 H 5.271389 5.330975 2.951087 2.384818 2.652253 20 H 4.672274 5.127265 2.873564 2.384409 3.290461 11 12 13 14 15 11 H 0.000000 12 H 2.855618 0.000000 13 H 2.076705 3.722058 0.000000 14 H 4.417489 5.461940 2.451391 0.000000 15 H 5.967433 5.847115 4.279727 2.479067 0.000000 16 H 6.007963 4.699240 4.942678 4.285646 2.483634 17 H 3.018194 1.724787 3.390049 5.211118 5.785945 18 B 2.261933 3.097093 3.210284 5.551470 6.918160 19 H 3.286308 3.486060 4.386430 6.688005 7.897987 20 H 2.711188 3.868581 2.872201 5.016000 6.543928 16 17 18 19 20 16 H 0.000000 17 H 4.871119 0.000000 18 B 6.627849 2.166180 0.000000 19 H 7.346957 2.531211 1.193509 0.000000 20 H 6.574736 2.635813 1.193273 2.054718 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0442301 1.0021585 0.8583100 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.7836870938 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000075 0.000001 Rot= 1.000000 0.000018 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396622241 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18347814D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 4.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.42D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.52D-09 4.72D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.83D-12 2.52D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.66D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000216346 -0.000316903 0.000174393 2 6 -0.000019334 -0.000179299 0.000169918 3 6 0.000071359 0.000199139 -0.000031824 4 6 -0.000041099 0.000363815 -0.000220255 5 6 -0.000216704 0.000134131 -0.000212251 6 6 -0.000327841 -0.000153759 -0.000004091 7 1 -0.000041984 -0.000027910 0.000000564 8 6 -0.000311917 -0.000193219 -0.000426348 9 6 -0.000217538 0.000372854 -0.000285837 10 1 -0.000007172 0.000041395 -0.000027893 11 1 -0.000026003 -0.000001146 -0.000039686 12 1 -0.000033070 -0.000092299 0.000023347 13 1 0.000001933 0.000050919 -0.000029985 14 1 0.000020301 0.000028743 -0.000003578 15 1 0.000006010 -0.000029444 0.000025922 16 1 -0.000023927 -0.000049082 0.000026755 17 1 -0.000038230 -0.000055489 -0.000108162 18 5 0.001109739 -0.000066542 0.000759882 19 1 0.000173259 -0.000008946 0.000116007 20 1 0.000138566 -0.000016957 0.000093124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109739 RMS 0.000231725 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000369( 1) 3 C 2 0.000347( 2) 1 0.001929( 20) 4 C 3 0.000107( 3) 2 0.001319( 21) 1 0.005094( 38) 0 5 C 4 -0.000418( 4) 3 0.000651( 22) 2 0.002049( 39) 0 6 C 1 0.000211( 5) 2 0.001432( 23) 3 0.002085( 40) 0 7 H 6 -0.000001( 6) 1 -0.000086( 24) 2 -0.000050( 41) 0 8 C 5 0.000620( 7) 6 0.001696( 25) 1 0.000108( 42) 0 9 C 8 0.001138( 8) 5 0.000060( 26) 6 -0.001572( 43) 0 10 H 9 -0.000004( 9) 8 -0.000062( 27) 5 0.000072( 44) 0 11 H 9 -0.000039( 10) 8 -0.000041( 28) 5 0.000033( 45) 0 12 H 8 -0.000018( 11) 5 -0.000069( 29) 6 -0.000174( 46) 0 13 H 4 -0.000013( 12) 5 -0.000055( 30) 6 0.000090( 47) 0 14 H 3 -0.000003( 13) 4 -0.000041( 31) 5 0.000051( 48) 0 15 H 2 0.000008( 14) 1 0.000052( 32) 6 0.000052( 49) 0 16 H 1 0.000007( 15) 2 -0.000072( 33) 3 -0.000087( 50) 0 17 H 8 -0.000056( 16) 2 0.000104( 34) 3 -0.000362( 51) 0 18 B 9 -0.000104( 17) 2 0.003368( 35) 3 0.004574( 52) 0 19 H 18 0.000033( 18) 1 0.000212( 36) 2 0.000126( 53) 0 20 H 18 0.000084( 19) 19 -0.000197( 37) 1 -0.000216( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005094390 RMS 0.001236974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.37168 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437734 -0.133876 -0.229562 2 6 0 -2.387582 -0.116519 1.161342 3 6 0 -1.152873 -0.089608 1.797167 4 6 0 0.024588 -0.076494 1.052401 5 6 0 -0.011778 -0.096103 -0.340911 6 6 0 -1.261881 -0.125188 -0.967628 7 1 0 -1.312138 -0.140276 -2.051643 8 6 0 1.223549 -0.038855 -1.218831 9 6 0 2.606989 -0.394624 -0.565595 10 1 0 3.154476 -1.070687 -1.220977 11 1 0 2.460504 -0.885113 0.394699 12 1 0 1.076682 -0.676613 -2.092327 13 1 0 0.973229 -0.039765 1.572482 14 1 0 -1.100279 -0.074445 2.879586 15 1 0 -3.302296 -0.124968 1.741863 16 1 0 -3.393560 -0.157052 -0.739908 17 1 0 1.255008 0.980887 -1.649354 18 5 0 3.122108 1.064941 -0.540220 19 1 0 3.732490 1.505362 -1.466493 20 1 0 2.794711 1.804839 0.336885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391916 0.000000 3 C 2.400095 1.389066 0.000000 4 C 2.776644 2.414961 1.393292 0.000000 5 C 2.428804 2.810984 2.423534 1.393924 0.000000 6 C 1.388326 2.408276 2.767172 2.395389 1.398706 7 H 2.141726 3.388277 3.852437 3.380236 2.149300 8 C 3.793768 4.325682 3.840079 2.568544 1.516593 9 C 5.062621 5.292013 4.451094 3.063970 2.645286 10 H 5.756155 6.107396 5.350230 3.994103 3.427753 11 H 4.994676 4.968140 3.956796 2.649551 2.697375 12 H 4.014421 4.785519 4.521466 3.369919 2.142240 13 H 3.858871 3.386736 2.138522 1.082475 2.152785 14 H 3.385132 2.147389 1.083802 2.145678 3.399545 15 H 2.152688 1.083410 2.150425 3.397921 3.894393 16 H 1.083786 2.151368 3.385554 3.860388 3.405784 17 H 4.110335 4.729988 4.338474 3.151423 2.115816 18 B 5.696097 5.886243 5.007177 3.665235 3.347983 19 H 6.502981 6.855020 6.087871 4.753486 4.225064 20 H 5.608739 5.588158 4.615709 3.424173 3.456785 6 7 8 9 10 6 C 0.000000 7 H 1.085285 0.000000 8 C 2.499583 2.670874 0.000000 9 C 3.899023 4.199117 1.570731 0.000000 10 H 4.523534 4.637489 2.189329 1.089187 0.000000 11 H 4.036033 4.557652 2.202201 1.088211 1.768176 12 H 2.652902 2.448626 1.091467 2.179970 2.287307 13 H 3.384549 4.285707 2.802515 2.714124 3.691077 14 H 3.850941 4.936217 4.711525 5.071057 5.992499 15 H 3.391849 4.283883 5.408919 6.349545 7.166778 16 H 2.144044 2.460335 4.643386 6.007779 6.628946 17 H 2.832470 2.830033 1.107345 2.212332 2.828505 18 B 4.562723 4.837302 2.298566 1.548005 2.241737 19 H 5.277433 5.338426 2.956472 2.385019 2.651492 20 H 4.677894 5.133687 2.878891 2.384816 3.290139 11 12 13 14 15 11 H 0.000000 12 H 2.853723 0.000000 13 H 2.076962 3.721169 0.000000 14 H 4.417127 5.460923 2.451358 0.000000 15 H 5.966786 5.846433 4.279727 2.479081 0.000000 16 H 6.007284 4.699153 4.942645 4.285638 2.483656 17 H 3.018829 1.724916 3.391365 5.212715 5.787253 18 B 2.261527 3.102550 3.209605 5.551740 6.920748 19 H 3.285781 3.493709 4.385922 6.688785 7.901882 20 H 2.711250 3.874313 2.871769 5.016770 6.547642 16 17 18 19 20 16 H 0.000000 17 H 4.871466 0.000000 18 B 6.632275 2.173317 0.000000 19 H 7.353375 2.538981 1.193532 0.000000 20 H 6.580516 2.644754 1.193294 2.054577 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0434623 1.0017236 0.8578214 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.7341717628 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000075 0.000001 Rot= 1.000000 0.000017 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396646692 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18216406D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 4.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.54D-09 4.70D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.87D-12 2.52D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.68D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000207805 -0.000312057 0.000170445 2 6 -0.000014269 -0.000169973 0.000165733 3 6 0.000074367 0.000203141 -0.000032050 4 6 -0.000035897 0.000360449 -0.000216577 5 6 -0.000209129 0.000129748 -0.000208570 6 6 -0.000317326 -0.000155869 -0.000004436 7 1 -0.000040771 -0.000028191 0.000000545 8 6 -0.000304425 -0.000190158 -0.000419019 9 6 -0.000211486 0.000358854 -0.000290983 10 1 -0.000006340 0.000041894 -0.000029662 11 1 -0.000024880 -0.000003472 -0.000040757 12 1 -0.000032530 -0.000089313 0.000022324 13 1 0.000002296 0.000050382 -0.000029562 14 1 0.000020228 0.000029261 -0.000003600 15 1 0.000006306 -0.000028076 0.000025355 16 1 -0.000023074 -0.000048421 0.000026221 17 1 -0.000037165 -0.000054099 -0.000105155 18 5 0.001061727 -0.000067853 0.000759473 19 1 0.000166920 -0.000007097 0.000115944 20 1 0.000133253 -0.000019151 0.000094332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061727 RMS 0.000225938 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000364( 1) 3 C 2 0.000329( 2) 1 0.001839( 20) 4 C 3 0.000088( 3) 2 0.001213( 21) 1 0.004996( 38) 0 5 C 4 -0.000414( 4) 3 0.000576( 22) 2 0.002004( 39) 0 6 C 1 0.000211( 5) 2 0.001399( 23) 3 0.002039( 40) 0 7 H 6 -0.000001( 6) 1 -0.000083( 24) 2 -0.000050( 41) 0 8 C 5 0.000583( 7) 6 0.001665( 25) 1 0.000116( 42) 0 9 C 8 0.001091( 8) 5 0.000026( 26) 6 -0.001532( 43) 0 10 H 9 -0.000002( 9) 8 -0.000064( 27) 5 0.000074( 44) 0 11 H 9 -0.000039( 10) 8 -0.000038( 28) 5 0.000037( 45) 0 12 H 8 -0.000017( 11) 5 -0.000068( 29) 6 -0.000168( 46) 0 13 H 4 -0.000013( 12) 5 -0.000055( 30) 6 0.000089( 47) 0 14 H 3 -0.000003( 13) 4 -0.000041( 31) 5 0.000052( 48) 0 15 H 2 0.000007( 14) 1 0.000051( 32) 6 0.000050( 49) 0 16 H 1 0.000007( 15) 2 -0.000070( 33) 3 -0.000086( 50) 0 17 H 8 -0.000055( 16) 2 0.000101( 34) 3 -0.000352( 51) 0 18 B 9 -0.000108( 17) 2 0.003182( 35) 3 0.004512( 52) 0 19 H 18 0.000030( 18) 1 0.000215( 36) 2 0.000134( 53) 0 20 H 18 0.000085( 19) 19 -0.000183( 37) 1 -0.000215( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004996194 RMS 0.001204030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.41147 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438330 -0.134782 -0.229069 2 6 0 -2.387617 -0.117003 1.161821 3 6 0 -1.152650 -0.089008 1.797073 4 6 0 0.024490 -0.075445 1.051772 5 6 0 -0.012378 -0.095730 -0.341516 6 6 0 -1.262794 -0.125647 -0.967642 7 1 0 -1.313539 -0.141263 -2.051630 8 6 0 1.222669 -0.039403 -1.220041 9 6 0 2.606378 -0.393599 -0.566453 10 1 0 3.154270 -1.069222 -1.222041 11 1 0 2.459651 -0.885284 0.393272 12 1 0 1.075544 -0.679735 -2.091642 13 1 0 0.973321 -0.038020 1.571462 14 1 0 -1.099574 -0.073417 2.879464 15 1 0 -3.302075 -0.125922 1.742739 16 1 0 -3.394356 -0.158727 -0.739007 17 1 0 1.253728 0.979060 -1.652982 18 5 0 3.125422 1.064724 -0.537794 19 1 0 3.738209 1.505176 -1.462493 20 1 0 2.799248 1.804150 0.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391927 0.000000 3 C 2.400066 1.389054 0.000000 4 C 2.776608 2.414974 1.393312 0.000000 5 C 2.428870 2.811091 2.423598 1.393923 0.000000 6 C 1.388329 2.408301 2.767150 2.395340 1.398738 7 H 2.141711 3.388289 3.852419 3.380201 2.149322 8 C 3.793947 4.325905 3.840258 2.568670 1.516681 9 C 5.062597 5.291826 4.450767 3.063661 2.645223 10 H 5.756418 6.107539 5.350274 3.994164 3.427926 11 H 4.994074 4.967588 3.956442 2.649428 2.697079 12 H 4.014157 4.784890 4.520610 3.369114 2.141864 13 H 3.858838 3.386732 2.138517 1.082478 2.152770 14 H 3.385115 2.147382 1.083803 2.145689 3.399588 15 H 2.152710 1.083411 2.150428 3.397944 3.894500 16 H 1.083788 2.151374 3.385529 3.860354 3.405839 17 H 4.110896 4.731160 4.339851 3.152571 2.116163 18 B 5.699953 5.888869 5.008453 3.666399 3.351264 19 H 6.508489 6.858880 6.089885 4.755165 4.229231 20 H 5.613888 5.591911 4.617797 3.426150 3.461144 6 7 8 9 10 6 C 0.000000 7 H 1.085288 0.000000 8 C 2.499734 2.671005 0.000000 9 C 3.899134 4.199425 1.570759 0.000000 10 H 4.523883 4.637957 2.188976 1.089242 0.000000 11 H 4.035559 4.557200 2.201912 1.088281 1.767927 12 H 2.652963 2.449340 1.091494 2.179800 2.286703 13 H 3.384515 4.285696 2.802618 2.713668 3.691013 14 H 3.850921 4.936200 4.711678 5.070595 5.992425 15 H 3.391877 4.283894 5.409146 6.349318 7.166877 16 H 2.144044 2.460302 4.643550 6.007807 6.629240 17 H 2.832483 2.829295 1.107100 2.212329 2.827230 18 B 4.567078 4.842570 2.303265 1.548204 2.241151 19 H 5.283418 5.345840 2.961832 2.385220 2.650723 20 H 4.683454 5.140085 2.884202 2.385227 3.289815 11 12 13 14 15 11 H 0.000000 12 H 2.851807 0.000000 13 H 2.077298 3.720293 0.000000 14 H 4.416827 5.459913 2.451330 0.000000 15 H 5.966170 5.845745 4.279729 2.479095 0.000000 16 H 6.006608 4.699050 4.942615 4.285631 2.483678 17 H 3.019468 1.725043 3.392657 5.214289 5.788545 18 B 2.261121 3.107987 3.208823 5.551901 6.923236 19 H 3.285251 3.501350 4.385310 6.689446 7.905669 20 H 2.711309 3.880034 2.871170 5.017366 6.551218 16 17 18 19 20 16 H 0.000000 17 H 4.871817 0.000000 18 B 6.636628 2.180418 0.000000 19 H 7.359721 2.546710 1.193555 0.000000 20 H 6.586220 2.653706 1.193315 2.054437 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0426594 1.0013055 0.8573433 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.6856220693 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000074 0.000001 Rot= 1.000000 0.000016 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396670553 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18080241D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.55D-09 4.68D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.90D-12 2.53D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000199494 -0.000307207 0.000166700 2 6 -0.000009206 -0.000160692 0.000161747 3 6 0.000077501 0.000207022 -0.000032331 4 6 -0.000030717 0.000356980 -0.000213202 5 6 -0.000201754 0.000125354 -0.000205177 6 6 -0.000307165 -0.000157970 -0.000004824 7 1 -0.000039608 -0.000028470 0.000000523 8 6 -0.000297080 -0.000187235 -0.000412043 9 6 -0.000205604 0.000345187 -0.000295731 10 1 -0.000005519 0.000042393 -0.000031352 11 1 -0.000023800 -0.000005745 -0.000041797 12 1 -0.000031983 -0.000086441 0.000021313 13 1 0.000002662 0.000049832 -0.000029174 14 1 0.000020185 0.000029763 -0.000003628 15 1 0.000006610 -0.000026712 0.000024819 16 1 -0.000022249 -0.000047757 0.000025718 17 1 -0.000036124 -0.000052753 -0.000102259 18 5 0.001014677 -0.000069006 0.000759309 19 1 0.000160667 -0.000005257 0.000115881 20 1 0.000128000 -0.000021288 0.000095508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014677 RMS 0.000220386 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000360( 1) 3 C 2 0.000312( 2) 1 0.001751( 20) 4 C 3 0.000068( 3) 2 0.001108( 21) 1 0.004902( 38) 0 5 C 4 -0.000411( 4) 3 0.000501( 22) 2 0.001961( 39) 0 6 C 1 0.000213( 5) 2 0.001369( 23) 3 0.001996( 40) 0 7 H 6 -0.000001( 6) 1 -0.000081( 24) 2 -0.000051( 41) 0 8 C 5 0.000547( 7) 6 0.001636( 25) 1 0.000123( 42) 0 9 C 8 0.001045( 8) 5 -0.000009( 26) 6 -0.001495( 43) 0 10 H 9 -0.000001( 9) 8 -0.000066( 27) 5 0.000076( 44) 0 11 H 9 -0.000039( 10) 8 -0.000035( 28) 5 0.000041( 45) 0 12 H 8 -0.000016( 11) 5 -0.000067( 29) 6 -0.000163( 46) 0 13 H 4 -0.000012( 12) 5 -0.000055( 30) 6 0.000088( 47) 0 14 H 3 -0.000003( 13) 4 -0.000041( 31) 5 0.000053( 48) 0 15 H 2 0.000007( 14) 1 0.000051( 32) 6 0.000047( 49) 0 16 H 1 0.000006( 15) 2 -0.000068( 33) 3 -0.000085( 50) 0 17 H 8 -0.000053( 16) 2 0.000099( 34) 3 -0.000343( 51) 0 18 B 9 -0.000111( 17) 2 0.003000( 35) 3 0.004453( 52) 0 19 H 18 0.000026( 18) 1 0.000217( 36) 2 0.000141( 53) 0 20 H 18 0.000085( 19) 19 -0.000171( 37) 1 -0.000213( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004902261 RMS 0.001172554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.45126 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438915 -0.135696 -0.228574 2 6 0 -2.387638 -0.117471 1.162300 3 6 0 -1.152413 -0.088382 1.796976 4 6 0 0.024405 -0.074380 1.051137 5 6 0 -0.012972 -0.095362 -0.342125 6 6 0 -1.263700 -0.126124 -0.967657 7 1 0 -1.314934 -0.142284 -2.051618 8 6 0 1.221789 -0.039956 -1.221261 9 6 0 2.605769 -0.392590 -0.567346 10 1 0 3.154089 -1.067705 -1.223191 11 1 0 2.458815 -0.885541 0.391774 12 1 0 1.074398 -0.682831 -2.090976 13 1 0 0.973429 -0.036251 1.570431 14 1 0 -1.098853 -0.072346 2.879338 15 1 0 -3.301838 -0.126852 1.743617 16 1 0 -3.395143 -0.160420 -0.738102 17 1 0 1.252454 0.977236 -1.656598 18 5 0 3.128664 1.064499 -0.535309 19 1 0 3.743847 1.505051 -1.458398 20 1 0 2.803709 1.803369 0.343625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391938 0.000000 3 C 2.400037 1.389043 0.000000 4 C 2.776575 2.414988 1.393331 0.000000 5 C 2.428934 2.811195 2.423660 1.393921 0.000000 6 C 1.388332 2.408324 2.767129 2.395292 1.398770 7 H 2.141697 3.388300 3.852401 3.380167 2.149342 8 C 3.794120 4.326122 3.840434 2.568794 1.516768 9 C 5.062568 5.291642 4.450448 3.063361 2.645160 10 H 5.756701 6.107720 5.350368 3.994269 3.428120 11 H 4.993482 4.967066 3.956137 2.649357 2.696798 12 H 4.013884 4.784258 4.519759 3.368318 2.141488 13 H 3.858808 3.386730 2.138515 1.082481 2.152754 14 H 3.385099 2.147375 1.083805 2.145701 3.399631 15 H 2.152731 1.083411 2.150431 3.397967 3.894605 16 H 1.083790 2.151380 3.385505 3.860323 3.405894 17 H 4.111456 4.732318 4.341209 3.153700 2.116508 18 B 5.703726 5.891393 5.009622 3.667463 3.354471 19 H 6.513913 6.862633 6.091785 4.756744 4.233329 20 H 5.618941 5.595529 4.619725 3.427980 3.465418 6 7 8 9 10 6 C 0.000000 7 H 1.085291 0.000000 8 C 2.499880 2.671129 0.000000 9 C 3.899237 4.199718 1.570782 0.000000 10 H 4.524239 4.638412 2.188620 1.089297 0.000000 11 H 4.035082 4.556729 2.201619 1.088351 1.767683 12 H 2.653011 2.450030 1.091521 2.179630 2.286110 13 H 3.384481 4.285684 2.802720 2.713227 3.691002 14 H 3.850901 4.936183 4.711830 5.070149 5.992412 15 H 3.391904 4.283904 5.409367 6.349093 7.167018 16 H 2.144043 2.460269 4.643707 6.007829 6.629549 17 H 2.832503 2.828577 1.106859 2.212319 2.825923 18 B 4.571365 4.847792 2.307926 1.548404 2.240563 19 H 5.289337 5.353213 2.967163 2.385422 2.649946 20 H 4.688947 5.146453 2.889495 2.385641 3.289490 11 12 13 14 15 11 H 0.000000 12 H 2.849868 0.000000 13 H 2.077714 3.719430 0.000000 14 H 4.416590 5.458913 2.451305 0.000000 15 H 5.965585 5.845054 4.279732 2.479107 0.000000 16 H 6.005934 4.698933 4.942587 4.285624 2.483699 17 H 3.020111 1.725170 3.393924 5.215839 5.789822 18 B 2.260717 3.113402 3.207933 5.551949 6.925618 19 H 3.284719 3.508980 4.384590 6.689984 7.909341 20 H 2.711367 3.885742 2.870398 5.017783 6.554650 16 17 18 19 20 16 H 0.000000 17 H 4.872171 0.000000 18 B 6.640905 2.187480 0.000000 19 H 7.365989 2.554390 1.193578 0.000000 20 H 6.591841 2.662664 1.193336 2.054298 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0418199 1.0009049 0.8568763 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.6380831003 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000074 0.000001 Rot= 1.000000 0.000015 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396693850 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17939393D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.60D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.57D-09 4.66D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.94D-12 2.53D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.74D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000191408 -0.000302353 0.000163151 2 6 -0.000004152 -0.000151474 0.000157954 3 6 0.000080752 0.000210778 -0.000032665 4 6 -0.000025565 0.000353423 -0.000210117 5 6 -0.000194575 0.000120960 -0.000202059 6 6 -0.000297349 -0.000160048 -0.000005251 7 1 -0.000038493 -0.000028745 0.000000499 8 6 -0.000289885 -0.000184463 -0.000405413 9 6 -0.000199894 0.000331854 -0.000300094 10 1 -0.000004708 0.000042893 -0.000032967 11 1 -0.000022762 -0.000007966 -0.000042809 12 1 -0.000031433 -0.000083683 0.000020316 13 1 0.000003031 0.000049272 -0.000028820 14 1 0.000020171 0.000030249 -0.000003662 15 1 0.000006920 -0.000025354 0.000024314 16 1 -0.000021452 -0.000047090 0.000025246 17 1 -0.000035107 -0.000051451 -0.000099472 18 5 0.000968592 -0.000070008 0.000759379 19 1 0.000154502 -0.000003426 0.000115818 20 1 0.000122814 -0.000023369 0.000096653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968592 RMS 0.000215069 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000356( 1) 3 C 2 0.000295( 2) 1 0.001665( 20) 4 C 3 0.000047( 3) 2 0.001005( 21) 1 0.004813( 38) 0 5 C 4 -0.000408( 4) 3 0.000426( 22) 2 0.001920( 39) 0 6 C 1 0.000214( 5) 2 0.001340( 23) 3 0.001954( 40) 0 7 H 6 -0.000001( 6) 1 -0.000079( 24) 2 -0.000051( 41) 0 8 C 5 0.000512( 7) 6 0.001610( 25) 1 0.000130( 42) 0 9 C 8 0.001000( 8) 5 -0.000044( 26) 6 -0.001459( 43) 0 10 H 9 0.000000( 9) 8 -0.000067( 27) 5 0.000078( 44) 0 11 H 9 -0.000039( 10) 8 -0.000031( 28) 5 0.000045( 45) 0 12 H 8 -0.000015( 11) 5 -0.000065( 29) 6 -0.000158( 46) 0 13 H 4 -0.000012( 12) 5 -0.000054( 30) 6 0.000087( 47) 0 14 H 3 -0.000003( 13) 4 -0.000041( 31) 5 0.000054( 48) 0 15 H 2 0.000006( 14) 1 0.000050( 32) 6 0.000045( 49) 0 16 H 1 0.000006( 15) 2 -0.000067( 33) 3 -0.000083( 50) 0 17 H 8 -0.000052( 16) 2 0.000096( 34) 3 -0.000333( 51) 0 18 B 9 -0.000114( 17) 2 0.002820( 35) 3 0.004395( 52) 0 19 H 18 0.000022( 18) 1 0.000219( 36) 2 0.000147( 53) 0 20 H 18 0.000085( 19) 19 -0.000158( 37) 1 -0.000211( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004812508 RMS 0.001142562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.49105 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439490 -0.136616 -0.228079 2 6 0 -2.387643 -0.117922 1.162778 3 6 0 -1.152159 -0.087730 1.796875 4 6 0 0.024335 -0.073302 1.050497 5 6 0 -0.013558 -0.094998 -0.342740 6 6 0 -1.264598 -0.126618 -0.967674 7 1 0 -1.316322 -0.143340 -2.051606 8 6 0 1.220911 -0.040514 -1.222489 9 6 0 2.605163 -0.391597 -0.568273 10 1 0 3.153935 -1.066135 -1.224426 11 1 0 2.457996 -0.885886 0.390207 12 1 0 1.073245 -0.685901 -2.090328 13 1 0 0.973553 -0.034462 1.569387 14 1 0 -1.098115 -0.071232 2.879208 15 1 0 -3.301583 -0.127753 1.744498 16 1 0 -3.395920 -0.162128 -0.737192 17 1 0 1.251186 0.975414 -1.660199 18 5 0 3.131831 1.064265 -0.532765 19 1 0 3.749395 1.504990 -1.454209 20 1 0 2.808088 1.802497 0.347179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391949 0.000000 3 C 2.400010 1.389032 0.000000 4 C 2.776544 2.415002 1.393351 0.000000 5 C 2.428997 2.811297 2.423720 1.393920 0.000000 6 C 1.388334 2.408346 2.767108 2.395246 1.398801 7 H 2.141683 3.388310 3.852382 3.380134 2.149362 8 C 3.794288 4.326332 3.840605 2.568917 1.516852 9 C 5.062536 5.291460 4.450138 3.063071 2.645096 10 H 5.757005 6.107940 5.350512 3.994419 3.428335 11 H 4.992900 4.966573 3.955880 2.649336 2.696533 12 H 4.013601 4.783622 4.518913 3.367532 2.141114 13 H 3.858780 3.386730 2.138514 1.082484 2.152738 14 H 3.385083 2.147368 1.083807 2.145713 3.399673 15 H 2.152752 1.083412 2.150434 3.397990 3.894708 16 H 1.083792 2.151386 3.385482 3.860293 3.405947 17 H 4.112015 4.733461 4.342545 3.154812 2.116850 18 B 5.707413 5.893813 5.010678 3.668421 3.357599 19 H 6.519246 6.866273 6.093566 4.758217 4.237351 20 H 5.623892 5.599003 4.621486 3.429659 3.469605 6 7 8 9 10 6 C 0.000000 7 H 1.085295 0.000000 8 C 2.500020 2.671247 0.000000 9 C 3.899332 4.199995 1.570800 0.000000 10 H 4.524604 4.638855 2.188260 1.089352 0.000000 11 H 4.034604 4.556237 2.201322 1.088422 1.767444 12 H 2.653047 2.450694 1.091547 2.179459 2.285527 13 H 3.384449 4.285671 2.802819 2.712801 3.691044 14 H 3.850881 4.936167 4.711978 5.069717 5.992459 15 H 3.391930 4.283913 5.409582 6.348872 7.167202 16 H 2.144042 2.460237 4.643860 6.007844 6.629873 17 H 2.832531 2.827880 1.106623 2.212301 2.824583 18 B 4.575581 4.852963 2.312546 1.548604 2.239975 19 H 5.295186 5.360538 2.972459 2.385622 2.649162 20 H 4.694369 5.152787 2.894767 2.386059 3.289164 11 12 13 14 15 11 H 0.000000 12 H 2.847908 0.000000 13 H 2.078210 3.718579 0.000000 14 H 4.416414 5.457921 2.451284 0.000000 15 H 5.965033 5.844360 4.279739 2.479119 0.000000 16 H 6.005263 4.698803 4.942561 4.285617 2.483720 17 H 3.020759 1.725295 3.395166 5.217365 5.791083 18 B 2.260314 3.118792 3.206932 5.551879 6.927890 19 H 3.284185 3.516594 4.383759 6.690391 7.912893 20 H 2.711423 3.891433 2.869447 5.018013 6.557931 16 17 18 19 20 16 H 0.000000 17 H 4.872529 0.000000 18 B 6.645101 2.194499 0.000000 19 H 7.372173 2.562017 1.193601 0.000000 20 H 6.597373 2.671624 1.193356 2.054159 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0409417 1.0005227 0.8564211 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.5916007595 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000074 0.000001 Rot= 1.000000 0.000014 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396716606 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17793928D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.63D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.58D-09 4.63D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.97D-12 2.54D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.76D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000183544 -0.000297498 0.000159792 2 6 0.000000890 -0.000142336 0.000154348 3 6 0.000084110 0.000214408 -0.000033048 4 6 -0.000020444 0.000349790 -0.000207309 5 6 -0.000187589 0.000116577 -0.000199203 6 6 -0.000287870 -0.000162088 -0.000005714 7 1 -0.000037426 -0.000029014 0.000000473 8 6 -0.000282842 -0.000181855 -0.000399122 9 6 -0.000194356 0.000318860 -0.000304091 10 1 -0.000003907 0.000043394 -0.000034506 11 1 -0.000021764 -0.000010132 -0.000043794 12 1 -0.000030880 -0.000081041 0.000019336 13 1 0.000003400 0.000048703 -0.000028499 14 1 0.000020185 0.000030719 -0.000003701 15 1 0.000007236 -0.000024006 0.000023836 16 1 -0.000020682 -0.000046422 0.000024803 17 1 -0.000034116 -0.000050197 -0.000096796 18 5 0.000923474 -0.000070863 0.000759675 19 1 0.000148427 -0.000001604 0.000115754 20 1 0.000117698 -0.000025395 0.000097767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923474 RMS 0.000209991 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000353( 1) 3 C 2 0.000278( 2) 1 0.001581( 20) 4 C 3 0.000027( 3) 2 0.000903( 21) 1 0.004727( 38) 0 5 C 4 -0.000407( 4) 3 0.000351( 22) 2 0.001881( 39) 0 6 C 1 0.000216( 5) 2 0.001313( 23) 3 0.001915( 40) 0 7 H 6 -0.000001( 6) 1 -0.000077( 24) 2 -0.000052( 41) 0 8 C 5 0.000477( 7) 6 0.001587( 25) 1 0.000137( 42) 0 9 C 8 0.000956( 8) 5 -0.000080( 26) 6 -0.001425( 43) 0 10 H 9 0.000002( 9) 8 -0.000068( 27) 5 0.000080( 44) 0 11 H 9 -0.000039( 10) 8 -0.000028( 28) 5 0.000049( 45) 0 12 H 8 -0.000014( 11) 5 -0.000064( 29) 6 -0.000153( 46) 0 13 H 4 -0.000011( 12) 5 -0.000054( 30) 6 0.000086( 47) 0 14 H 3 -0.000003( 13) 4 -0.000041( 31) 5 0.000055( 48) 0 15 H 2 0.000006( 14) 1 0.000050( 32) 6 0.000042( 49) 0 16 H 1 0.000005( 15) 2 -0.000065( 33) 3 -0.000082( 50) 0 17 H 8 -0.000051( 16) 2 0.000094( 34) 3 -0.000324( 51) 0 18 B 9 -0.000117( 17) 2 0.002644( 35) 3 0.004339( 52) 0 19 H 18 0.000018( 18) 1 0.000221( 36) 2 0.000154( 53) 0 20 H 18 0.000085( 19) 19 -0.000145( 37) 1 -0.000209( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004726856 RMS 0.001114071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.53084 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440054 -0.137542 -0.227582 2 6 0 -2.387633 -0.118354 1.163257 3 6 0 -1.151889 -0.087051 1.796771 4 6 0 0.024278 -0.072209 1.049850 5 6 0 -0.014135 -0.094639 -0.343360 6 6 0 -1.265487 -0.127130 -0.967693 7 1 0 -1.317703 -0.144429 -2.051596 8 6 0 1.220034 -0.041076 -1.223726 9 6 0 2.604561 -0.390622 -0.569233 10 1 0 3.153806 -1.064510 -1.225747 11 1 0 2.457194 -0.886319 0.388569 12 1 0 1.072086 -0.688945 -2.089700 13 1 0 0.973695 -0.032653 1.568332 14 1 0 -1.097359 -0.070076 2.879073 15 1 0 -3.301311 -0.128626 1.745382 16 1 0 -3.396687 -0.163851 -0.736277 17 1 0 1.249925 0.973595 -1.663785 18 5 0 3.134918 1.064023 -0.530161 19 1 0 3.754847 1.504996 -1.449925 20 1 0 2.812379 1.801530 0.350858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391959 0.000000 3 C 2.399983 1.389021 0.000000 4 C 2.776514 2.415016 1.393370 0.000000 5 C 2.429059 2.811396 2.423778 1.393920 0.000000 6 C 1.388337 2.408368 2.767087 2.395201 1.398831 7 H 2.141669 3.388319 3.852364 3.380102 2.149381 8 C 3.794450 4.326537 3.840773 2.569037 1.516934 9 C 5.062500 5.291280 4.449837 3.062788 2.645032 10 H 5.757332 6.108199 5.350706 3.994615 3.428572 11 H 4.992328 4.966110 3.955672 2.649367 2.696283 12 H 4.013309 4.782986 4.518074 3.366754 2.140742 13 H 3.858754 3.386732 2.138516 1.082488 2.152723 14 H 3.385068 2.147361 1.083808 2.145724 3.399714 15 H 2.152773 1.083413 2.150438 3.398013 3.894807 16 H 1.083794 2.151393 3.385461 3.860265 3.405999 17 H 4.112572 4.734591 4.343861 3.155904 2.117190 18 B 5.711009 5.896122 5.011617 3.669270 3.360644 19 H 6.524481 6.869793 6.095221 4.759580 4.241291 20 H 5.628734 5.602327 4.623075 3.431180 3.473698 6 7 8 9 10 6 C 0.000000 7 H 1.085298 0.000000 8 C 2.500155 2.671359 0.000000 9 C 3.899419 4.200257 1.570814 0.000000 10 H 4.524979 4.639286 2.187898 1.089407 0.000000 11 H 4.034125 4.555727 2.201021 1.088493 1.767211 12 H 2.653071 2.451335 1.091573 2.179288 2.284956 13 H 3.384418 4.285659 2.802917 2.712388 3.691137 14 H 3.850861 4.936150 4.712124 5.069297 5.992567 15 H 3.391954 4.283922 5.409790 6.348654 7.167428 16 H 2.144041 2.460206 4.644006 6.007853 6.630213 17 H 2.832568 2.827205 1.106392 2.212277 2.823210 18 B 4.579721 4.858081 2.317123 1.548805 2.239386 19 H 5.300957 5.367810 2.977715 2.385822 2.648371 20 H 4.699713 5.159081 2.900014 2.386480 3.288836 11 12 13 14 15 11 H 0.000000 12 H 2.845926 0.000000 13 H 2.078787 3.717740 0.000000 14 H 4.416301 5.456940 2.451267 0.000000 15 H 5.964513 5.843664 4.279747 2.479130 0.000000 16 H 6.004594 4.698660 4.942537 4.285611 2.483741 17 H 3.021412 1.725419 3.396383 5.218865 5.792328 18 B 2.259914 3.124153 3.205816 5.551687 6.930047 19 H 3.283649 3.524188 4.382813 6.690664 7.916317 20 H 2.711478 3.897103 2.868314 5.018051 6.561052 16 17 18 19 20 16 H 0.000000 17 H 4.872890 0.000000 18 B 6.649212 2.201472 0.000000 19 H 7.378265 2.569583 1.193623 0.000000 20 H 6.602809 2.680583 1.193375 2.054021 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0400234 1.0001597 0.8559783 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.5462212902 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000074 0.000001 Rot= 1.000000 0.000012 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396738848 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17643925D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.66D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.60D-09 4.61D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.01D-12 2.54D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000175901 -0.000292643 0.000156617 2 6 0.000005913 -0.000133293 0.000150922 3 6 0.000087563 0.000217910 -0.000033479 4 6 -0.000015360 0.000346093 -0.000204763 5 6 -0.000180794 0.000112216 -0.000196596 6 6 -0.000278722 -0.000164076 -0.000006210 7 1 -0.000036404 -0.000029276 0.000000444 8 6 -0.000275957 -0.000179426 -0.000393161 9 6 -0.000188990 0.000306211 -0.000307738 10 1 -0.000003118 0.000043898 -0.000035971 11 1 -0.000020805 -0.000012244 -0.000044753 12 1 -0.000030325 -0.000078515 0.000018373 13 1 0.000003771 0.000048125 -0.000028210 14 1 0.000020224 0.000031171 -0.000003746 15 1 0.000007557 -0.000022670 0.000023386 16 1 -0.000019939 -0.000045752 0.000024388 17 1 -0.000033149 -0.000048991 -0.000094231 18 5 0.000879332 -0.000071578 0.000760185 19 1 0.000142443 0.000000208 0.000115690 20 1 0.000112661 -0.000027367 0.000098851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879332 RMS 0.000205151 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000351( 1) 3 C 2 0.000262( 2) 1 0.001500( 20) 4 C 3 0.000006( 3) 2 0.000802( 21) 1 0.004645( 38) 0 5 C 4 -0.000406( 4) 3 0.000277( 22) 2 0.001845( 39) 0 6 C 1 0.000219( 5) 2 0.001288( 23) 3 0.001877( 40) 0 7 H 6 -0.000001( 6) 1 -0.000075( 24) 2 -0.000052( 41) 0 8 C 5 0.000442( 7) 6 0.001566( 25) 1 0.000144( 42) 0 9 C 8 0.000913( 8) 5 -0.000117( 26) 6 -0.001393( 43) 0 10 H 9 0.000003( 9) 8 -0.000070( 27) 5 0.000081( 44) 0 11 H 9 -0.000040( 10) 8 -0.000026( 28) 5 0.000053( 45) 0 12 H 8 -0.000013( 11) 5 -0.000063( 29) 6 -0.000148( 46) 0 13 H 4 -0.000011( 12) 5 -0.000054( 30) 6 0.000085( 47) 0 14 H 3 -0.000003( 13) 4 -0.000041( 31) 5 0.000056( 48) 0 15 H 2 0.000005( 14) 1 0.000049( 32) 6 0.000040( 49) 0 16 H 1 0.000005( 15) 2 -0.000064( 33) 3 -0.000081( 50) 0 17 H 8 -0.000049( 16) 2 0.000091( 34) 3 -0.000315( 51) 0 18 B 9 -0.000119( 17) 2 0.002472( 35) 3 0.004285( 52) 0 19 H 18 0.000015( 18) 1 0.000223( 36) 2 0.000161( 53) 0 20 H 18 0.000086( 19) 19 -0.000133( 37) 1 -0.000208( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004645231 RMS 0.001087098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.57063 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440606 -0.138473 -0.227084 2 6 0 -2.387606 -0.118768 1.163736 3 6 0 -1.151602 -0.086346 1.796663 4 6 0 0.024237 -0.071105 1.049196 5 6 0 -0.014704 -0.094287 -0.343986 6 6 0 -1.266368 -0.127659 -0.967714 7 1 0 -1.319077 -0.145553 -2.051586 8 6 0 1.219159 -0.041645 -1.224973 9 6 0 2.603961 -0.389664 -0.570226 10 1 0 3.153706 -1.062831 -1.227153 11 1 0 2.456409 -0.886842 0.386860 12 1 0 1.070923 -0.691962 -2.089092 13 1 0 0.973853 -0.030825 1.567263 14 1 0 -1.096584 -0.068876 2.878934 15 1 0 -3.301020 -0.129467 1.746269 16 1 0 -3.397443 -0.165587 -0.735357 17 1 0 1.248672 0.971780 -1.667356 18 5 0 3.137922 1.063774 -0.527497 19 1 0 3.760196 1.505072 -1.445548 20 1 0 2.816575 1.800469 0.354662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391969 0.000000 3 C 2.399958 1.389011 0.000000 4 C 2.776487 2.415031 1.393390 0.000000 5 C 2.429119 2.811492 2.423835 1.393919 0.000000 6 C 1.388339 2.408388 2.767066 2.395158 1.398861 7 H 2.141655 3.388328 3.852346 3.380072 2.149399 8 C 3.794607 4.326735 3.840936 2.569154 1.517013 9 C 5.062460 5.291101 4.449542 3.062513 2.644965 10 H 5.757682 6.108498 5.350949 3.994855 3.428831 11 H 4.991767 4.965678 3.955513 2.649449 2.696049 12 H 4.013011 4.782349 4.517242 3.365987 2.140373 13 H 3.858731 3.386736 2.138520 1.082492 2.152707 14 H 3.385054 2.147355 1.083810 2.145737 3.399754 15 H 2.152793 1.083413 2.150441 3.398036 3.894904 16 H 1.083796 2.151399 3.385440 3.860239 3.406050 17 H 4.113128 4.735704 4.345155 3.156977 2.117528 18 B 5.714509 5.898316 5.012435 3.670006 3.363604 19 H 6.529613 6.873186 6.096745 4.760827 4.245145 20 H 5.633460 5.605495 4.624485 3.432538 3.477693 6 7 8 9 10 6 C 0.000000 7 H 1.085301 0.000000 8 C 2.500285 2.671466 0.000000 9 C 3.899499 4.200506 1.570824 0.000000 10 H 4.525363 4.639707 2.187532 1.089461 0.000000 11 H 4.033645 4.555198 2.200717 1.088564 1.766984 12 H 2.653084 2.451952 1.091599 2.179116 2.284397 13 H 3.384387 4.285646 2.803012 2.711987 3.691280 14 H 3.850842 4.936133 4.712267 5.068890 5.992734 15 H 3.391978 4.283931 5.409992 6.348437 7.167698 16 H 2.144041 2.460176 4.644147 6.007856 6.630571 17 H 2.832613 2.826554 1.106166 2.212246 2.821803 18 B 4.583784 4.863143 2.321653 1.549007 2.238797 19 H 5.306645 5.375022 2.982927 2.386020 2.647574 20 H 4.704974 5.165331 2.905231 2.386903 3.288507 11 12 13 14 15 11 H 0.000000 12 H 2.843922 0.000000 13 H 2.079444 3.716915 0.000000 14 H 4.416249 5.455970 2.451253 0.000000 15 H 5.964025 5.842968 4.279757 2.479141 0.000000 16 H 6.003929 4.698506 4.942515 4.285604 2.483761 17 H 3.022070 1.725542 3.397572 5.220340 5.793555 18 B 2.259516 3.129484 3.204583 5.551370 6.932085 19 H 3.283113 3.531755 4.381748 6.690798 7.919608 20 H 2.711531 3.902749 2.866995 5.017889 6.564007 16 17 18 19 20 16 H 0.000000 17 H 4.873255 0.000000 18 B 6.653234 2.208394 0.000000 19 H 7.384258 2.577081 1.193645 0.000000 20 H 6.608142 2.689535 1.193394 2.053884 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0390632 0.9998168 0.8555484 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.5019906922 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000074 0.000000 Rot= 1.000000 0.000011 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396760601 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17489475D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.62D-09 4.58D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.04D-12 2.55D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.90D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000168475 -0.000287790 0.000153621 2 6 0.000010912 -0.000124361 0.000147670 3 6 0.000091100 0.000221280 -0.000033955 4 6 -0.000010321 0.000342345 -0.000202461 5 6 -0.000174188 0.000107887 -0.000194227 6 6 -0.000269900 -0.000166000 -0.000006733 7 1 -0.000035427 -0.000029530 0.000000411 8 6 -0.000269230 -0.000177188 -0.000387525 9 6 -0.000183794 0.000293913 -0.000311052 10 1 -0.000002341 0.000044405 -0.000037363 11 1 -0.000019882 -0.000014299 -0.000045686 12 1 -0.000029772 -0.000076107 0.000017431 13 1 0.000004142 0.000047541 -0.000027950 14 1 0.000020287 0.000031605 -0.000003798 15 1 0.000007883 -0.000021349 0.000022961 16 1 -0.000019221 -0.000045081 0.000024001 17 1 -0.000032209 -0.000047836 -0.000091777 18 5 0.000836175 -0.000072157 0.000760900 19 1 0.000136552 0.000002009 0.000115625 20 1 0.000107707 -0.000029287 0.000099907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836175 RMS 0.000200553 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000349( 1) 3 C 2 0.000246( 2) 1 0.001421( 20) 4 C 3 -0.000014( 3) 2 0.000702( 21) 1 0.004568( 38) 0 5 C 4 -0.000405( 4) 3 0.000203( 22) 2 0.001810( 39) 0 6 C 1 0.000222( 5) 2 0.001265( 23) 3 0.001842( 40) 0 7 H 6 -0.000000( 6) 1 -0.000073( 24) 2 -0.000053( 41) 0 8 C 5 0.000408( 7) 6 0.001547( 25) 1 0.000150( 42) 0 9 C 8 0.000871( 8) 5 -0.000154( 26) 6 -0.001362( 43) 0 10 H 9 0.000004( 9) 8 -0.000071( 27) 5 0.000083( 44) 0 11 H 9 -0.000040( 10) 8 -0.000023( 28) 5 0.000056( 45) 0 12 H 8 -0.000012( 11) 5 -0.000062( 29) 6 -0.000144( 46) 0 13 H 4 -0.000010( 12) 5 -0.000054( 30) 6 0.000084( 47) 0 14 H 3 -0.000004( 13) 4 -0.000041( 31) 5 0.000056( 48) 0 15 H 2 0.000005( 14) 1 0.000049( 32) 6 0.000038( 49) 0 16 H 1 0.000004( 15) 2 -0.000062( 33) 3 -0.000080( 50) 0 17 H 8 -0.000048( 16) 2 0.000089( 34) 3 -0.000307( 51) 0 18 B 9 -0.000122( 17) 2 0.002302( 35) 3 0.004233( 52) 0 19 H 18 0.000011( 18) 1 0.000225( 36) 2 0.000167( 53) 0 20 H 18 0.000086( 19) 19 -0.000121( 37) 1 -0.000206( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004567561 RMS 0.001061659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.61042 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441146 -0.139409 -0.226585 2 6 0 -2.387563 -0.119161 1.164215 3 6 0 -1.151297 -0.085615 1.796550 4 6 0 0.024210 -0.069988 1.048535 5 6 0 -0.015265 -0.093941 -0.344619 6 6 0 -1.267239 -0.128207 -0.967737 7 1 0 -1.320444 -0.146711 -2.051578 8 6 0 1.218287 -0.042218 -1.226230 9 6 0 2.603365 -0.388726 -0.571252 10 1 0 3.153634 -1.061096 -1.228644 11 1 0 2.455642 -0.887457 0.385081 12 1 0 1.069756 -0.694951 -2.088506 13 1 0 0.974030 -0.028980 1.566180 14 1 0 -1.095789 -0.067634 2.878790 15 1 0 -3.300710 -0.130275 1.747159 16 1 0 -3.398188 -0.167334 -0.734431 17 1 0 1.247429 0.969969 -1.670910 18 5 0 3.140838 1.063517 -0.524771 19 1 0 3.765434 1.505219 -1.441079 20 1 0 2.820670 1.799312 0.358591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391979 0.000000 3 C 2.399934 1.389002 0.000000 4 C 2.776461 2.415047 1.393409 0.000000 5 C 2.429177 2.811586 2.423891 1.393919 0.000000 6 C 1.388341 2.408407 2.767045 2.395117 1.398889 7 H 2.141641 3.388337 3.852328 3.380042 2.149415 8 C 3.794758 4.326927 3.841095 2.569269 1.517090 9 C 5.062416 5.290924 4.449253 3.062245 2.644898 10 H 5.758055 6.108836 5.351243 3.995139 3.429112 11 H 4.991217 4.965275 3.955402 2.649582 2.695832 12 H 4.012706 4.781713 4.516418 3.365230 2.140006 13 H 3.858709 3.386741 2.138526 1.082495 2.152691 14 H 3.385040 2.147348 1.083812 2.145749 3.399793 15 H 2.152812 1.083414 2.150444 3.398059 3.894998 16 H 1.083798 2.151405 3.385420 3.860215 3.406100 17 H 4.113682 4.736803 4.346427 3.158031 2.117864 18 B 5.717910 5.900391 5.013129 3.670626 3.366474 19 H 6.534633 6.876447 6.098134 4.761954 4.248907 20 H 5.638066 5.608499 4.625711 3.433729 3.481585 6 7 8 9 10 6 C 0.000000 7 H 1.085304 0.000000 8 C 2.500410 2.671567 0.000000 9 C 3.899571 4.200740 1.570830 0.000000 10 H 4.525757 4.640118 2.187165 1.089515 0.000000 11 H 4.033165 4.554650 2.200409 1.088636 1.766763 12 H 2.653087 2.452547 1.091624 2.178943 2.283851 13 H 3.384357 4.285633 2.803104 2.711598 3.691474 14 H 3.850823 4.936117 4.712407 5.068494 5.992961 15 H 3.392001 4.283938 5.410187 6.348223 7.168012 16 H 2.144040 2.460147 4.644283 6.007852 6.630946 17 H 2.832666 2.825925 1.105944 2.212208 2.820363 18 B 4.587763 4.868144 2.326134 1.549208 2.238209 19 H 5.312243 5.382168 2.988089 2.386216 2.646771 20 H 4.710146 5.171532 2.910416 2.387329 3.288178 11 12 13 14 15 11 H 0.000000 12 H 2.841896 0.000000 13 H 2.080180 3.716102 0.000000 14 H 4.416260 5.455011 2.451243 0.000000 15 H 5.963570 5.842273 4.279769 2.479151 0.000000 16 H 6.003267 4.698342 4.942495 4.285598 2.483781 17 H 3.022733 1.725663 3.398735 5.221788 5.794765 18 B 2.259121 3.134782 3.203230 5.550923 6.934000 19 H 3.282577 3.539292 4.380560 6.690786 7.922757 20 H 2.711582 3.908367 2.865485 5.017524 6.566790 16 17 18 19 20 16 H 0.000000 17 H 4.873624 0.000000 18 B 6.657163 2.215262 0.000000 19 H 7.390146 2.584504 1.193666 0.000000 20 H 6.613365 2.698476 1.193412 2.053748 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0380596 0.9994946 0.8551322 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.4589540332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000073 0.000000 Rot= 1.000000 0.000010 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396781891 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17330680D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-02 4.73D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.63D-09 4.55D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.08D-12 2.55D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.94D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000161263 -0.000282940 0.000150797 2 6 0.000015878 -0.000115554 0.000144583 3 6 0.000094703 0.000224517 -0.000034471 4 6 -0.000005332 0.000338556 -0.000200390 5 6 -0.000167769 0.000103597 -0.000192088 6 6 -0.000261401 -0.000167846 -0.000007281 7 1 -0.000034492 -0.000029773 0.000000377 8 6 -0.000262665 -0.000175156 -0.000382206 9 6 -0.000178766 0.000281975 -0.000314051 10 1 -0.000001575 0.000044917 -0.000038685 11 1 -0.000018994 -0.000016297 -0.000046594 12 1 -0.000029221 -0.000073819 0.000016511 13 1 0.000004515 0.000046952 -0.000027717 14 1 0.000020373 0.000032021 -0.000003855 15 1 0.000008215 -0.000020046 0.000022560 16 1 -0.000018527 -0.000044408 0.000023640 17 1 -0.000031295 -0.000046734 -0.000089436 18 5 0.000794014 -0.000072605 0.000761810 19 1 0.000130758 0.000003800 0.000115560 20 1 0.000102844 -0.000031155 0.000100936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794014 RMS 0.000196196 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000348( 1) 3 C 2 0.000231( 2) 1 0.001344( 20) 4 C 3 -0.000035( 3) 2 0.000604( 21) 1 0.004494( 38) 0 5 C 4 -0.000406( 4) 3 0.000129( 22) 2 0.001778( 39) 0 6 C 1 0.000226( 5) 2 0.001244( 23) 3 0.001809( 40) 0 7 H 6 -0.000000( 6) 1 -0.000071( 24) 2 -0.000053( 41) 0 8 C 5 0.000375( 7) 6 0.001531( 25) 1 0.000156( 42) 0 9 C 8 0.000830( 8) 5 -0.000191( 26) 6 -0.001334( 43) 0 10 H 9 0.000005( 9) 8 -0.000072( 27) 5 0.000085( 44) 0 11 H 9 -0.000040( 10) 8 -0.000020( 28) 5 0.000060( 45) 0 12 H 8 -0.000012( 11) 5 -0.000060( 29) 6 -0.000139( 46) 0 13 H 4 -0.000010( 12) 5 -0.000054( 30) 6 0.000083( 47) 0 14 H 3 -0.000004( 13) 4 -0.000042( 31) 5 0.000057( 48) 0 15 H 2 0.000004( 14) 1 0.000048( 32) 6 0.000035( 49) 0 16 H 1 0.000004( 15) 2 -0.000061( 33) 3 -0.000079( 50) 0 17 H 8 -0.000047( 16) 2 0.000087( 34) 3 -0.000299( 51) 0 18 B 9 -0.000124( 17) 2 0.002136( 35) 3 0.004183( 52) 0 19 H 18 0.000008( 18) 1 0.000227( 36) 2 0.000173( 53) 0 20 H 18 0.000086( 19) 19 -0.000109( 37) 1 -0.000204( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004493783 RMS 0.001037767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.65021 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441674 -0.140348 -0.226084 2 6 0 -2.387502 -0.119534 1.164694 3 6 0 -1.150973 -0.084858 1.796434 4 6 0 0.024201 -0.068861 1.047867 5 6 0 -0.015815 -0.093602 -0.345258 6 6 0 -1.268101 -0.128771 -0.967762 7 1 0 -1.321803 -0.147903 -2.051571 8 6 0 1.217418 -0.042797 -1.227495 9 6 0 2.602774 -0.387806 -0.572308 10 1 0 3.153593 -1.059306 -1.230219 11 1 0 2.454892 -0.888165 0.383232 12 1 0 1.068586 -0.697914 -2.087942 13 1 0 0.974226 -0.027120 1.565084 14 1 0 -1.094974 -0.066350 2.878642 15 1 0 -3.300380 -0.131049 1.748053 16 1 0 -3.398922 -0.169092 -0.733501 17 1 0 1.246195 0.968162 -1.674448 18 5 0 3.143664 1.063253 -0.521985 19 1 0 3.770553 1.505440 -1.436518 20 1 0 2.824659 1.798059 0.362644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391988 0.000000 3 C 2.399910 1.388993 0.000000 4 C 2.776437 2.415062 1.393428 0.000000 5 C 2.429234 2.811676 2.423944 1.393919 0.000000 6 C 1.388342 2.408425 2.767025 2.395077 1.398917 7 H 2.141628 3.388344 3.852311 3.380013 2.149431 8 C 3.794904 4.327112 3.841249 2.569381 1.517164 9 C 5.062367 5.290746 4.448970 3.061982 2.644828 10 H 5.758453 6.109215 5.351585 3.995466 3.429415 11 H 4.990677 4.964903 3.955339 2.649766 2.695631 12 H 4.012396 4.781078 4.515602 3.364483 2.139642 13 H 3.858689 3.386749 2.138534 1.082499 2.152675 14 H 3.385026 2.147341 1.083813 2.145761 3.399831 15 H 2.152831 1.083415 2.150447 3.398082 3.895089 16 H 1.083799 2.151411 3.385401 3.860193 3.406148 17 H 4.114235 4.737886 4.347677 3.159065 2.118197 18 B 5.721207 5.902344 5.013695 3.671127 3.369251 19 H 6.539536 6.879570 6.099381 4.762956 4.252572 20 H 5.642543 5.611334 4.626747 3.434748 3.485370 6 7 8 9 10 6 C 0.000000 7 H 1.085307 0.000000 8 C 2.500531 2.671664 0.000000 9 C 3.899635 4.200961 1.570832 0.000000 10 H 4.526163 4.640522 2.186794 1.089568 0.000000 11 H 4.032684 4.554084 2.200098 1.088708 1.766549 12 H 2.653080 2.453119 1.091649 2.178771 2.283319 13 H 3.384328 4.285619 2.803192 2.711219 3.691715 14 H 3.850804 4.936101 4.712543 5.068108 5.993247 15 H 3.392022 4.283946 5.410376 6.348009 7.168370 16 H 2.144039 2.460119 4.644414 6.007843 6.631340 17 H 2.832729 2.825320 1.105728 2.212164 2.818888 18 B 4.591656 4.873081 2.330561 1.549409 2.237621 19 H 5.317745 5.389241 2.993197 2.386409 2.645963 20 H 4.715225 5.177678 2.915565 2.387756 3.287848 11 12 13 14 15 11 H 0.000000 12 H 2.839849 0.000000 13 H 2.080996 3.715302 0.000000 14 H 4.416333 5.454064 2.451236 0.000000 15 H 5.963147 5.841580 4.279782 2.479160 0.000000 16 H 6.002608 4.698170 4.942477 4.285593 2.483801 17 H 3.023400 1.725784 3.399871 5.223209 5.795957 18 B 2.258729 3.140044 3.201754 5.550343 6.935786 19 H 3.282042 3.546794 4.379246 6.690626 7.925760 20 H 2.711633 3.913955 2.863781 5.016950 6.569393 16 17 18 19 20 16 H 0.000000 17 H 4.873997 0.000000 18 B 6.660994 2.222071 0.000000 19 H 7.395922 2.591845 1.193687 0.000000 20 H 6.618473 2.707402 1.193429 2.053612 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0370113 0.9991940 0.8547302 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.4171547406 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000073 -0.000000 Rot= 1.000000 0.000009 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396802744 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17167654D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.12D-02 4.76D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.65D-09 4.53D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.11D-12 2.55D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.89D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000154263 -0.000278094 0.000148136 2 6 0.000020802 -0.000106885 0.000141652 3 6 0.000098361 0.000227619 -0.000035023 4 6 -0.000000396 0.000334737 -0.000198541 5 6 -0.000161541 0.000099354 -0.000190167 6 6 -0.000253218 -0.000169606 -0.000007846 7 1 -0.000033599 -0.000030004 0.000000344 8 6 -0.000256267 -0.000173343 -0.000377197 9 6 -0.000173906 0.000270407 -0.000316754 10 1 -0.000000821 0.000045435 -0.000039936 11 1 -0.000018139 -0.000018237 -0.000047477 12 1 -0.000028674 -0.000071651 0.000015617 13 1 0.000004889 0.000046358 -0.000027508 14 1 0.000020480 0.000032418 -0.000003914 15 1 0.000008550 -0.000018763 0.000022182 16 1 -0.000017856 -0.000043736 0.000023305 17 1 -0.000030408 -0.000045687 -0.000087207 18 5 0.000752865 -0.000072927 0.000762902 19 1 0.000125061 0.000005578 0.000115493 20 1 0.000098080 -0.000032973 0.000101941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762902 RMS 0.000192082 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000347( 1) 3 C 2 0.000216( 2) 1 0.001269( 20) 4 C 3 -0.000056( 3) 2 0.000507( 21) 1 0.004424( 38) 0 5 C 4 -0.000407( 4) 3 0.000056( 22) 2 0.001747( 39) 0 6 C 1 0.000229( 5) 2 0.001224( 23) 3 0.001778( 40) 0 7 H 6 -0.000000( 6) 1 -0.000069( 24) 2 -0.000053( 41) 0 8 C 5 0.000342( 7) 6 0.001516( 25) 1 0.000162( 42) 0 9 C 8 0.000790( 8) 5 -0.000228( 26) 6 -0.001307( 43) 0 10 H 9 0.000006( 9) 8 -0.000073( 27) 5 0.000087( 44) 0 11 H 9 -0.000040( 10) 8 -0.000017( 28) 5 0.000063( 45) 0 12 H 8 -0.000011( 11) 5 -0.000059( 29) 6 -0.000135( 46) 0 13 H 4 -0.000009( 12) 5 -0.000054( 30) 6 0.000082( 47) 0 14 H 3 -0.000004( 13) 4 -0.000042( 31) 5 0.000058( 48) 0 15 H 2 0.000004( 14) 1 0.000048( 32) 6 0.000033( 49) 0 16 H 1 0.000004( 15) 2 -0.000060( 33) 3 -0.000077( 50) 0 17 H 8 -0.000046( 16) 2 0.000086( 34) 3 -0.000291( 51) 0 18 B 9 -0.000126( 17) 2 0.001974( 35) 3 0.004134( 52) 0 19 H 18 0.000005( 18) 1 0.000229( 36) 2 0.000180( 53) 0 20 H 18 0.000086( 19) 19 -0.000098( 37) 1 -0.000203( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004423834 RMS 0.001015435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.69000 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442189 -0.141290 -0.225583 2 6 0 -2.387423 -0.119884 1.165172 3 6 0 -1.150630 -0.084076 1.796314 4 6 0 0.024207 -0.067724 1.047192 5 6 0 -0.016356 -0.093270 -0.345904 6 6 0 -1.268952 -0.129353 -0.967790 7 1 0 -1.323154 -0.149128 -2.051565 8 6 0 1.216553 -0.043382 -1.228769 9 6 0 2.602186 -0.386907 -0.573395 10 1 0 3.153582 -1.057460 -1.231876 11 1 0 2.454161 -0.888967 0.381313 12 1 0 1.067416 -0.700848 -2.087401 13 1 0 0.974441 -0.025247 1.563974 14 1 0 -1.094137 -0.065023 2.878487 15 1 0 -3.300030 -0.131786 1.748950 16 1 0 -3.399644 -0.170857 -0.732564 17 1 0 1.244972 0.966359 -1.677969 18 5 0 3.146395 1.062983 -0.519139 19 1 0 3.775546 1.505739 -1.431868 20 1 0 2.828537 1.796710 0.366821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391998 0.000000 3 C 2.399888 1.388984 0.000000 4 C 2.776414 2.415078 1.393447 0.000000 5 C 2.429290 2.811764 2.423996 1.393920 0.000000 6 C 1.388344 2.408442 2.767005 2.395039 1.398943 7 H 2.141615 3.388352 3.852294 3.379986 2.149447 8 C 3.795045 4.327292 3.841398 2.569490 1.517236 9 C 5.062314 5.290569 4.448692 3.061724 2.644757 10 H 5.758875 6.109634 5.351976 3.995837 3.429740 11 H 4.990150 4.964561 3.955325 2.650002 2.695447 12 H 4.012082 4.780446 4.514795 3.363748 2.139281 13 H 3.858671 3.386758 2.138544 1.082503 2.152659 14 H 3.385013 2.147335 1.083815 2.145774 3.399869 15 H 2.152849 1.083415 2.150451 3.398105 3.895177 16 H 1.083801 2.151417 3.385383 3.860172 3.406195 17 H 4.114786 4.738952 4.348903 3.160078 2.118528 18 B 5.724397 5.904169 5.014129 3.671505 3.371932 19 H 6.544315 6.882547 6.100482 4.763829 4.256133 20 H 5.646888 5.613995 4.627589 3.435591 3.489042 6 7 8 9 10 6 C 0.000000 7 H 1.085310 0.000000 8 C 2.500648 2.671757 0.000000 9 C 3.899692 4.201169 1.570829 0.000000 10 H 4.526580 4.640918 2.186422 1.089621 0.000000 11 H 4.032204 4.553501 2.199785 1.088780 1.766341 12 H 2.653064 2.453671 1.091673 2.178599 2.282801 13 H 3.384299 4.285605 2.803277 2.710848 3.692004 14 H 3.850785 4.936086 4.712676 5.067732 5.993591 15 H 3.392043 4.283953 5.410559 6.347797 7.168772 16 H 2.144039 2.460091 4.644540 6.007827 6.631753 17 H 2.832800 2.824740 1.105516 2.212113 2.817381 18 B 4.595459 4.877951 2.334932 1.549609 2.237035 19 H 5.323144 5.396234 2.998244 2.386600 2.645151 20 H 4.720204 5.183764 2.920674 2.388184 3.287517 11 12 13 14 15 11 H 0.000000 12 H 2.837781 0.000000 13 H 2.081891 3.714514 0.000000 14 H 4.416467 5.453130 2.451233 0.000000 15 H 5.962757 5.840890 4.279798 2.479169 0.000000 16 H 6.001954 4.697989 4.942460 4.285587 2.483820 17 H 3.024073 1.725903 3.400979 5.224603 5.797131 18 B 2.258342 3.145266 3.200154 5.549628 6.937441 19 H 3.281509 3.554253 4.377805 6.690312 7.928610 20 H 2.711683 3.919508 2.861883 5.016163 6.571812 16 17 18 19 20 16 H 0.000000 17 H 4.874373 0.000000 18 B 6.664723 2.228818 0.000000 19 H 7.401578 2.599096 1.193708 0.000000 20 H 6.623459 2.716307 1.193446 2.053478 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0359170 0.9989157 0.8543429 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.3766340046 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000073 -0.000000 Rot= 1.000000 0.000007 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396823186 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17000524D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.13D-02 4.80D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.66D-09 4.50D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.15D-12 2.56D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.92D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000147475 -0.000273255 0.000145629 2 6 0.000025676 -0.000098367 0.000138871 3 6 0.000102062 0.000230585 -0.000035607 4 6 0.000004482 0.000330896 -0.000196907 5 6 -0.000155504 0.000095168 -0.000188445 6 6 -0.000245340 -0.000171270 -0.000008426 7 1 -0.000032746 -0.000030223 0.000000312 8 6 -0.000250044 -0.000171761 -0.000372493 9 6 -0.000169212 0.000259219 -0.000319178 10 1 -0.000000080 0.000045959 -0.000041120 11 1 -0.000017315 -0.000020118 -0.000048338 12 1 -0.000028132 -0.000069602 0.000014752 13 1 0.000005263 0.000045762 -0.000027323 14 1 0.000020605 0.000032797 -0.000003975 15 1 0.000008887 -0.000017501 0.000021828 16 1 -0.000017208 -0.000043063 0.000022995 17 1 -0.000029549 -0.000044699 -0.000085090 18 5 0.000712743 -0.000073128 0.000764169 19 1 0.000119465 0.000007343 0.000115425 20 1 0.000093422 -0.000034741 0.000102921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764169 RMS 0.000188211 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000347( 1) 3 C 2 0.000201( 2) 1 0.001196( 20) 4 C 3 -0.000076( 3) 2 0.000412( 21) 1 0.004358( 38) 0 5 C 4 -0.000408( 4) 3 -0.000017( 22) 2 0.001718( 39) 0 6 C 1 0.000234( 5) 2 0.001206( 23) 3 0.001749( 40) 0 7 H 6 -0.000000( 6) 1 -0.000067( 24) 2 -0.000054( 41) 0 8 C 5 0.000310( 7) 6 0.001504( 25) 1 0.000168( 42) 0 9 C 8 0.000750( 8) 5 -0.000266( 26) 6 -0.001281( 43) 0 10 H 9 0.000007( 9) 8 -0.000074( 27) 5 0.000089( 44) 0 11 H 9 -0.000040( 10) 8 -0.000015( 28) 5 0.000066( 45) 0 12 H 8 -0.000010( 11) 5 -0.000058( 29) 6 -0.000131( 46) 0 13 H 4 -0.000009( 12) 5 -0.000054( 30) 6 0.000081( 47) 0 14 H 3 -0.000004( 13) 4 -0.000042( 31) 5 0.000059( 48) 0 15 H 2 0.000003( 14) 1 0.000048( 32) 6 0.000031( 49) 0 16 H 1 0.000003( 15) 2 -0.000058( 33) 3 -0.000076( 50) 0 17 H 8 -0.000045( 16) 2 0.000084( 34) 3 -0.000284( 51) 0 18 B 9 -0.000127( 17) 2 0.001815( 35) 3 0.004087( 52) 0 19 H 18 0.000001( 18) 1 0.000231( 36) 2 0.000186( 53) 0 20 H 18 0.000086( 19) 19 -0.000086( 37) 1 -0.000201( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004357657 RMS 0.000994667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.72979 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442691 -0.142232 -0.225080 2 6 0 -2.387326 -0.120212 1.165651 3 6 0 -1.150268 -0.083268 1.796189 4 6 0 0.024231 -0.066579 1.046509 5 6 0 -0.016887 -0.092947 -0.346556 6 6 0 -1.269793 -0.129952 -0.967820 7 1 0 -1.324496 -0.150385 -2.051561 8 6 0 1.215693 -0.043974 -1.230053 9 6 0 2.601604 -0.386029 -0.574511 10 1 0 3.153602 -1.055558 -1.233615 11 1 0 2.453449 -0.889861 0.379325 12 1 0 1.066246 -0.703756 -2.086882 13 1 0 0.974676 -0.023363 1.562850 14 1 0 -1.093279 -0.063657 2.878328 15 1 0 -3.299659 -0.132486 1.749849 16 1 0 -3.400354 -0.172628 -0.731623 17 1 0 1.243760 0.964561 -1.681471 18 5 0 3.149028 1.062707 -0.516233 19 1 0 3.780406 1.506116 -1.427133 20 1 0 2.832299 1.795264 0.371120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392007 0.000000 3 C 2.399867 1.388976 0.000000 4 C 2.776394 2.415093 1.393465 0.000000 5 C 2.429344 2.811849 2.424047 1.393921 0.000000 6 C 1.388345 2.408459 2.766986 2.395002 1.398969 7 H 2.141602 3.388358 3.852277 3.379959 2.149461 8 C 3.795181 4.327465 3.841543 2.569596 1.517306 9 C 5.062257 5.290391 4.448418 3.061471 2.644684 10 H 5.759323 6.110093 5.352416 3.996250 3.430087 11 H 4.989633 4.964249 3.955360 2.650289 2.695280 12 H 4.011764 4.779817 4.513998 3.363023 2.138924 13 H 3.858655 3.386769 2.138556 1.082507 2.152642 14 H 3.385000 2.147328 1.083816 2.145786 3.399905 15 H 2.152866 1.083416 2.150454 3.398128 3.895263 16 H 1.083803 2.151423 3.385366 3.860153 3.406241 17 H 4.115335 4.740002 4.350107 3.161072 2.118856 18 B 5.727474 5.905865 5.014429 3.671758 3.374513 19 H 6.548963 6.885375 6.101433 4.764570 4.259587 20 H 5.651093 5.616476 4.628233 3.436256 3.492600 6 7 8 9 10 6 C 0.000000 7 H 1.085313 0.000000 8 C 2.500760 2.671846 0.000000 9 C 3.899741 4.201365 1.570823 0.000000 10 H 4.527010 4.641308 2.186049 1.089674 0.000000 11 H 4.031724 4.552901 2.199469 1.088853 1.766139 12 H 2.653041 2.454203 1.091698 2.178426 2.282299 13 H 3.384272 4.285591 2.803358 2.710485 3.692338 14 H 3.850768 4.936070 4.712805 5.067364 5.993992 15 H 3.392063 4.283960 5.410735 6.347585 7.169219 16 H 2.144038 2.460065 4.644661 6.007805 6.632187 17 H 2.832880 2.824183 1.105309 2.212057 2.815840 18 B 4.599168 4.882749 2.339244 1.549809 2.236450 19 H 5.328433 5.403141 3.003227 2.386787 2.644335 20 H 4.725079 5.189785 2.925741 2.388614 3.287187 11 12 13 14 15 11 H 0.000000 12 H 2.835692 0.000000 13 H 2.082863 3.713740 0.000000 14 H 4.416663 5.452209 2.451233 0.000000 15 H 5.962399 5.840203 4.279815 2.479177 0.000000 16 H 6.001303 4.697801 4.942446 4.285582 2.483838 17 H 3.024750 1.726022 3.402061 5.225969 5.798287 18 B 2.257959 3.150446 3.198427 5.548775 6.938961 19 H 3.280977 3.561666 4.376233 6.689841 7.931302 20 H 2.711732 3.925024 2.859787 5.015160 6.574041 16 17 18 19 20 16 H 0.000000 17 H 4.874752 0.000000 18 B 6.668347 2.235499 0.000000 19 H 7.407107 2.606251 1.193729 0.000000 20 H 6.628318 2.725188 1.193462 2.053345 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0347757 0.9986602 0.8539709 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.3374301640 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000072 -0.000001 Rot= 1.000000 0.000006 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396843243 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16829428D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-02 4.83D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.48D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.67D-09 4.46D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.18D-12 2.56D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.96D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000140898 -0.000268423 0.000143269 2 6 0.000030492 -0.000090010 0.000136237 3 6 0.000105798 0.000233413 -0.000036220 4 6 0.000009295 0.000327040 -0.000195476 5 6 -0.000149657 0.000091044 -0.000186907 6 6 -0.000237761 -0.000172830 -0.000009017 7 1 -0.000031932 -0.000030428 0.000000281 8 6 -0.000244004 -0.000170421 -0.000368083 9 6 -0.000164682 0.000248421 -0.000321339 10 1 0.000000648 0.000046492 -0.000042236 11 1 -0.000016519 -0.000021937 -0.000049178 12 1 -0.000027595 -0.000067676 0.000013918 13 1 0.000005635 0.000045163 -0.000027161 14 1 0.000020747 0.000033155 -0.000004038 15 1 0.000009222 -0.000016264 0.000021497 16 1 -0.000016585 -0.000042391 0.000022707 17 1 -0.000028719 -0.000043771 -0.000083087 18 5 0.000673664 -0.000073210 0.000765599 19 1 0.000113973 0.000009095 0.000115356 20 1 0.000088878 -0.000036461 0.000103879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765599 RMS 0.000184583 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000347( 1) 3 C 2 0.000186( 2) 1 0.001125( 20) 4 C 3 -0.000097( 3) 2 0.000319( 21) 1 0.004295( 38) 0 5 C 4 -0.000410( 4) 3 -0.000088( 22) 2 0.001692( 39) 0 6 C 1 0.000238( 5) 2 0.001189( 23) 3 0.001721( 40) 0 7 H 6 -0.000000( 6) 1 -0.000065( 24) 2 -0.000054( 41) 0 8 C 5 0.000278( 7) 6 0.001493( 25) 1 0.000173( 42) 0 9 C 8 0.000712( 8) 5 -0.000303( 26) 6 -0.001258( 43) 0 10 H 9 0.000008( 9) 8 -0.000075( 27) 5 0.000090( 44) 0 11 H 9 -0.000040( 10) 8 -0.000012( 28) 5 0.000070( 45) 0 12 H 8 -0.000009( 11) 5 -0.000057( 29) 6 -0.000128( 46) 0 13 H 4 -0.000009( 12) 5 -0.000054( 30) 6 0.000080( 47) 0 14 H 3 -0.000004( 13) 4 -0.000042( 31) 5 0.000059( 48) 0 15 H 2 0.000003( 14) 1 0.000048( 32) 6 0.000029( 49) 0 16 H 1 0.000003( 15) 2 -0.000057( 33) 3 -0.000075( 50) 0 17 H 8 -0.000044( 16) 2 0.000082( 34) 3 -0.000277( 51) 0 18 B 9 -0.000129( 17) 2 0.001660( 35) 3 0.004042( 52) 0 19 H 18 -0.000002( 18) 1 0.000233( 36) 2 0.000192( 53) 0 20 H 18 0.000087( 19) 19 -0.000075( 37) 1 -0.000199( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004295196 RMS 0.000975467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.76958 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443178 -0.143175 -0.224576 2 6 0 -2.387210 -0.120516 1.166129 3 6 0 -1.149885 -0.082436 1.796059 4 6 0 0.024272 -0.065427 1.045818 5 6 0 -0.017406 -0.092632 -0.347215 6 6 0 -1.270623 -0.130567 -0.967853 7 1 0 -1.325829 -0.151673 -2.051559 8 6 0 1.214839 -0.044572 -1.231344 9 6 0 2.601026 -0.385173 -0.575654 10 1 0 3.153655 -1.053601 -1.235433 11 1 0 2.452756 -0.890849 0.377270 12 1 0 1.065077 -0.706636 -2.086387 13 1 0 0.974931 -0.021469 1.561711 14 1 0 -1.092398 -0.062250 2.878163 15 1 0 -3.299267 -0.133147 1.750752 16 1 0 -3.401051 -0.174403 -0.730676 17 1 0 1.242561 0.962767 -1.684955 18 5 0 3.151560 1.062426 -0.513268 19 1 0 3.785126 1.506573 -1.422314 20 1 0 2.835939 1.793721 0.375539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392015 0.000000 3 C 2.399846 1.388969 0.000000 4 C 2.776374 2.415109 1.393484 0.000000 5 C 2.429396 2.811931 2.424096 1.393922 0.000000 6 C 1.388346 2.408474 2.766967 2.394967 1.398994 7 H 2.141590 3.388365 3.852261 3.379934 2.149475 8 C 3.795312 4.327632 3.841683 2.569699 1.517373 9 C 5.062195 5.290213 4.448147 3.061221 2.644608 10 H 5.759796 6.110592 5.352903 3.996703 3.430455 11 H 4.989129 4.963969 3.955443 2.650626 2.695132 12 H 4.011444 4.779192 4.513211 3.362310 2.138571 13 H 3.858640 3.386781 2.138570 1.082511 2.152626 14 H 3.384988 2.147322 1.083818 2.145799 3.399941 15 H 2.152883 1.083417 2.150457 3.398151 3.895345 16 H 1.083805 2.151429 3.385350 3.860135 3.406285 17 H 4.115882 4.741036 4.351288 3.162046 2.119182 18 B 5.730437 5.907427 5.014592 3.671884 3.376993 19 H 6.553474 6.888047 6.102230 4.765174 4.262927 20 H 5.655156 5.618774 4.628676 3.436740 3.496038 6 7 8 9 10 6 C 0.000000 7 H 1.085316 0.000000 8 C 2.500868 2.671931 0.000000 9 C 3.899784 4.201548 1.570813 0.000000 10 H 4.527453 4.641693 2.185673 1.089727 0.000000 11 H 4.031246 4.552285 2.199151 1.088925 1.765944 12 H 2.653011 2.454715 1.091722 2.178254 2.281812 13 H 3.384245 4.285577 2.803435 2.710129 3.692716 14 H 3.850750 4.936056 4.712930 5.067003 5.994449 15 H 3.392081 4.283966 5.410905 6.347373 7.169710 16 H 2.144038 2.460040 4.644778 6.007777 6.632642 17 H 2.832968 2.823651 1.105107 2.211994 2.814266 18 B 4.602780 4.887472 2.343494 1.550007 2.235867 19 H 5.333607 5.409953 3.008138 2.386970 2.643515 20 H 4.729846 5.195737 2.930761 2.389044 3.286856 11 12 13 14 15 11 H 0.000000 12 H 2.833583 0.000000 13 H 2.083913 3.712977 0.000000 14 H 4.416918 5.451301 2.451236 0.000000 15 H 5.962075 5.839522 4.279834 2.479184 0.000000 16 H 6.000658 4.697608 4.942433 4.285578 2.483856 17 H 3.025432 1.726139 3.403115 5.227307 5.799423 18 B 2.257581 3.155582 3.196574 5.547782 6.940342 19 H 3.280449 3.569027 4.374530 6.689211 7.933829 20 H 2.711780 3.930499 2.857494 5.013940 6.576077 16 17 18 19 20 16 H 0.000000 17 H 4.875135 0.000000 18 B 6.671860 2.242110 0.000000 19 H 7.412502 2.613301 1.193748 0.000000 20 H 6.633044 2.734040 1.193477 2.053213 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0335864 0.9984282 0.8536147 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.2995778937 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000072 -0.000001 Rot= 1.000000 0.000005 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396862941 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16654512D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-02 4.87D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.48D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.69D-09 4.43D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.56D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.99D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000134534 -0.000263601 0.000141051 2 6 0.000035245 -0.000081823 0.000133744 3 6 0.000109557 0.000236103 -0.000036859 4 6 0.000014036 0.000323177 -0.000194233 5 6 -0.000143996 0.000086987 -0.000185541 6 6 -0.000230476 -0.000174279 -0.000009616 7 1 -0.000031157 -0.000030619 0.000000250 8 6 -0.000238151 -0.000169335 -0.000363961 9 6 -0.000160314 0.000238026 -0.000323256 10 1 0.000001362 0.000047033 -0.000043288 11 1 -0.000015749 -0.000023694 -0.000049996 12 1 -0.000027067 -0.000065871 0.000013118 13 1 0.000006003 0.000044562 -0.000027021 14 1 0.000020904 0.000033494 -0.000004103 15 1 0.000009557 -0.000015052 0.000021186 16 1 -0.000015986 -0.000041719 0.000022440 17 1 -0.000027918 -0.000042906 -0.000081196 18 5 0.000635645 -0.000073179 0.000767182 19 1 0.000108585 0.000010832 0.000115284 20 1 0.000084455 -0.000038135 0.000104816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767182 RMS 0.000181195 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000348( 1) 3 C 2 0.000172( 2) 1 0.001057( 20) 4 C 3 -0.000118( 3) 2 0.000227( 21) 1 0.004236( 38) 0 5 C 4 -0.000413( 4) 3 -0.000159( 22) 2 0.001667( 39) 0 6 C 1 0.000243( 5) 2 0.001174( 23) 3 0.001696( 40) 0 7 H 6 -0.000000( 6) 1 -0.000064( 24) 2 -0.000055( 41) 0 8 C 5 0.000247( 7) 6 0.001484( 25) 1 0.000178( 42) 0 9 C 8 0.000674( 8) 5 -0.000341( 26) 6 -0.001236( 43) 0 10 H 9 0.000009( 9) 8 -0.000076( 27) 5 0.000092( 44) 0 11 H 9 -0.000040( 10) 8 -0.000010( 28) 5 0.000073( 45) 0 12 H 8 -0.000009( 11) 5 -0.000055( 29) 6 -0.000124( 46) 0 13 H 4 -0.000008( 12) 5 -0.000054( 30) 6 0.000079( 47) 0 14 H 3 -0.000004( 13) 4 -0.000043( 31) 5 0.000060( 48) 0 15 H 2 0.000002( 14) 1 0.000047( 32) 6 0.000027( 49) 0 16 H 1 0.000002( 15) 2 -0.000056( 33) 3 -0.000074( 50) 0 17 H 8 -0.000043( 16) 2 0.000081( 34) 3 -0.000271( 51) 0 18 B 9 -0.000130( 17) 2 0.001509( 35) 3 0.003998( 52) 0 19 H 18 -0.000005( 18) 1 0.000234( 36) 2 0.000198( 53) 0 20 H 18 0.000087( 19) 19 -0.000065( 37) 1 -0.000198( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004236395 RMS 0.000957830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.80937 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443652 -0.144117 -0.224071 2 6 0 -2.387075 -0.120797 1.166607 3 6 0 -1.149483 -0.081580 1.795925 4 6 0 0.024330 -0.064269 1.045120 5 6 0 -0.017915 -0.092326 -0.347881 6 6 0 -1.271442 -0.131198 -0.967889 7 1 0 -1.327153 -0.152992 -2.051558 8 6 0 1.213990 -0.045176 -1.232644 9 6 0 2.600454 -0.384338 -0.576824 10 1 0 3.153741 -1.051589 -1.237329 11 1 0 2.452083 -0.891930 0.375148 12 1 0 1.063911 -0.709490 -2.085914 13 1 0 0.975206 -0.019569 1.560559 14 1 0 -1.091496 -0.060805 2.877993 15 1 0 -3.298854 -0.133768 1.751657 16 1 0 -3.401735 -0.176180 -0.729723 17 1 0 1.241375 0.960977 -1.688420 18 5 0 3.153988 1.062141 -0.510247 19 1 0 3.789699 1.507112 -1.417415 20 1 0 2.839455 1.792083 0.380076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392024 0.000000 3 C 2.399827 1.388961 0.000000 4 C 2.776357 2.415125 1.393502 0.000000 5 C 2.429447 2.812011 2.424143 1.393924 0.000000 6 C 1.388348 2.408489 2.766949 2.394934 1.399018 7 H 2.141578 3.388370 3.852245 3.379910 2.149488 8 C 3.795438 4.327793 3.841817 2.569797 1.517438 9 C 5.062129 5.290033 4.447879 3.060974 2.644531 10 H 5.760295 6.111130 5.353436 3.997197 3.430846 11 H 4.988638 4.963719 3.955573 2.651013 2.695001 12 H 4.011122 4.778572 4.512434 3.361608 2.138223 13 H 3.858627 3.386794 2.138585 1.082516 2.152609 14 H 3.384977 2.147316 1.083819 2.145811 3.399976 15 H 2.152900 1.083417 2.150460 3.398173 3.895425 16 H 1.083806 2.151435 3.385335 3.860119 3.406328 17 H 4.116427 4.742052 4.352446 3.162999 2.119505 18 B 5.733282 5.908854 5.014618 3.671882 3.379368 19 H 6.557842 6.890558 6.102870 4.765639 4.266149 20 H 5.659071 5.620886 4.628917 3.437041 3.499355 6 7 8 9 10 6 C 0.000000 7 H 1.085318 0.000000 8 C 2.500973 2.672013 0.000000 9 C 3.899819 4.201721 1.570800 0.000000 10 H 4.527909 4.642074 2.185297 1.089778 0.000000 11 H 4.030769 4.551654 2.198831 1.088997 1.765756 12 H 2.652974 2.455210 1.091745 2.178082 2.281342 13 H 3.384219 4.285562 2.803508 2.709778 3.693136 14 H 3.850733 4.936041 4.713050 5.066649 5.994961 15 H 3.392099 4.283972 5.411068 6.347160 7.170245 16 H 2.144037 2.460015 4.644890 6.007744 6.633119 17 H 2.833065 2.823142 1.104910 2.211925 2.812659 18 B 4.606292 4.892117 2.347680 1.550204 2.235286 19 H 5.338659 5.416665 3.012975 2.387149 2.642693 20 H 4.734501 5.201614 2.935733 2.389475 3.286525 11 12 13 14 15 11 H 0.000000 12 H 2.831454 0.000000 13 H 2.085038 3.712227 0.000000 14 H 4.417234 5.450408 2.451242 0.000000 15 H 5.961784 5.838846 4.279853 2.479191 0.000000 16 H 6.000019 4.697410 4.942422 4.285573 2.483874 17 H 3.026118 1.726255 3.404142 5.228618 5.800541 18 B 2.257208 3.160669 3.194593 5.546648 6.941583 19 H 3.279924 3.576331 4.372695 6.688419 7.936188 20 H 2.711828 3.935929 2.855004 5.012500 6.577916 16 17 18 19 20 16 H 0.000000 17 H 4.875520 0.000000 18 B 6.675261 2.248647 0.000000 19 H 7.417757 2.620241 1.193768 0.000000 20 H 6.637633 2.742859 1.193492 2.053082 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0323485 0.9982201 0.8532747 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.2631073545 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000071 -0.000001 Rot= 1.000000 0.000003 -0.000006 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396882306 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16475930D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-02 4.91D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 4.48D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.70D-09 4.40D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.25D-12 2.57D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.03D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000128383 -0.000258790 0.000138970 2 6 0.000039926 -0.000073815 0.000131388 3 6 0.000113326 0.000238654 -0.000037522 4 6 0.000018697 0.000319312 -0.000193165 5 6 -0.000138523 0.000083000 -0.000184336 6 6 -0.000223483 -0.000175610 -0.000010220 7 1 -0.000030419 -0.000030794 0.000000219 8 6 -0.000232488 -0.000168513 -0.000360119 9 6 -0.000156104 0.000228045 -0.000324947 10 1 0.000002064 0.000047585 -0.000044277 11 1 -0.000015004 -0.000025387 -0.000050795 12 1 -0.000026547 -0.000064190 0.000012354 13 1 0.000006367 0.000043961 -0.000026901 14 1 0.000021074 0.000033813 -0.000004172 15 1 0.000009890 -0.000013867 0.000020895 16 1 -0.000015412 -0.000041048 0.000022193 17 1 -0.000027148 -0.000042105 -0.000079418 18 5 0.000598702 -0.000073038 0.000768909 19 1 0.000103304 0.000012553 0.000115210 20 1 0.000080163 -0.000039764 0.000105734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768909 RMS 0.000178046 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000349( 1) 3 C 2 0.000159( 2) 1 0.000991( 20) 4 C 3 -0.000138( 3) 2 0.000137( 21) 1 0.004181( 38) 0 5 C 4 -0.000416( 4) 3 -0.000229( 22) 2 0.001644( 39) 0 6 C 1 0.000247( 5) 2 0.001160( 23) 3 0.001673( 40) 0 7 H 6 -0.000000( 6) 1 -0.000062( 24) 2 -0.000055( 41) 0 8 C 5 0.000217( 7) 6 0.001476( 25) 1 0.000182( 42) 0 9 C 8 0.000638( 8) 5 -0.000378( 26) 6 -0.001215( 43) 0 10 H 9 0.000010( 9) 8 -0.000076( 27) 5 0.000094( 44) 0 11 H 9 -0.000041( 10) 8 -0.000008( 28) 5 0.000076( 45) 0 12 H 8 -0.000008( 11) 5 -0.000054( 29) 6 -0.000121( 46) 0 13 H 4 -0.000008( 12) 5 -0.000054( 30) 6 0.000078( 47) 0 14 H 3 -0.000004( 13) 4 -0.000043( 31) 5 0.000060( 48) 0 15 H 2 0.000002( 14) 1 0.000047( 32) 6 0.000025( 49) 0 16 H 1 0.000002( 15) 2 -0.000055( 33) 3 -0.000073( 50) 0 17 H 8 -0.000042( 16) 2 0.000080( 34) 3 -0.000264( 51) 0 18 B 9 -0.000132( 17) 2 0.001362( 35) 3 0.003957( 52) 0 19 H 18 -0.000008( 18) 1 0.000236( 36) 2 0.000203( 53) 0 20 H 18 0.000087( 19) 19 -0.000054( 37) 1 -0.000196( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004181201 RMS 0.000941746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.84916 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444111 -0.145056 -0.223566 2 6 0 -2.386921 -0.121053 1.167084 3 6 0 -1.149060 -0.080701 1.795787 4 6 0 0.024407 -0.063106 1.044413 5 6 0 -0.018412 -0.092030 -0.348554 6 6 0 -1.272248 -0.131844 -0.967928 7 1 0 -1.328467 -0.154339 -2.051558 8 6 0 1.213148 -0.045789 -1.233951 9 6 0 2.599888 -0.383525 -0.578019 10 1 0 3.153860 -1.049523 -1.239299 11 1 0 2.451430 -0.893103 0.372961 12 1 0 1.062748 -0.712318 -2.085465 13 1 0 0.975501 -0.017664 1.559393 14 1 0 -1.090571 -0.059323 2.877817 15 1 0 -3.298420 -0.134347 1.752564 16 1 0 -3.402406 -0.177957 -0.728766 17 1 0 1.240203 0.959191 -1.691866 18 5 0 3.156310 1.061851 -0.507169 19 1 0 3.794119 1.507735 -1.412440 20 1 0 2.842843 1.790351 0.384729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392032 0.000000 3 C 2.399809 1.388954 0.000000 4 C 2.776340 2.415141 1.393519 0.000000 5 C 2.429495 2.812087 2.424189 1.393925 0.000000 6 C 1.388348 2.408503 2.766931 2.394902 1.399041 7 H 2.141566 3.388376 3.852230 3.379886 2.149500 8 C 3.795560 4.327947 3.841947 2.569893 1.517500 9 C 5.062058 5.289852 4.447614 3.060728 2.644450 10 H 5.760820 6.111708 5.354015 3.997729 3.431257 11 H 4.988160 4.963500 3.955750 2.651450 2.694888 12 H 4.010800 4.777958 4.511668 3.360918 2.137879 13 H 3.858616 3.386809 2.138601 1.082520 2.152593 14 H 3.384966 2.147310 1.083821 2.145824 3.400009 15 H 2.152916 1.083418 2.150464 3.398195 3.895502 16 H 1.083808 2.151440 3.385320 3.860104 3.406370 17 H 4.116969 4.743052 4.353581 3.163933 2.119826 18 B 5.736007 5.910143 5.014503 3.671751 3.381636 19 H 6.562061 6.892905 6.103349 4.765963 4.269250 20 H 5.662835 5.622808 4.628954 3.437160 3.502548 6 7 8 9 10 6 C 0.000000 7 H 1.085321 0.000000 8 C 2.501073 2.672091 0.000000 9 C 3.899847 4.201882 1.570783 0.000000 10 H 4.528378 4.642453 2.184919 1.089830 0.000000 11 H 4.030295 4.551009 2.198510 1.089069 1.765575 12 H 2.652932 2.455687 1.091768 2.177911 2.280888 13 H 3.384193 4.285548 2.803576 2.709431 3.693597 14 H 3.850717 4.936027 4.713166 5.066300 5.995526 15 H 3.392116 4.283977 5.411225 6.346947 7.170823 16 H 2.144037 2.459992 4.644999 6.007704 6.633618 17 H 2.833170 2.822657 1.104718 2.211850 2.811019 18 B 4.609700 4.896681 2.351799 1.550399 2.234708 19 H 5.343584 5.423269 3.017732 2.387322 2.641870 20 H 4.739039 5.207412 2.940653 2.389905 3.286195 11 12 13 14 15 11 H 0.000000 12 H 2.829307 0.000000 13 H 2.086236 3.711489 0.000000 14 H 4.417609 5.449528 2.451250 0.000000 15 H 5.961526 5.838176 4.279875 2.479198 0.000000 16 H 5.999386 4.697209 4.942412 4.285569 2.483891 17 H 3.026808 1.726370 3.405143 5.229902 5.801639 18 B 2.256841 3.165707 3.192485 5.545373 6.942681 19 H 3.279404 3.583572 4.370726 6.687464 7.938374 20 H 2.711875 3.941313 2.852319 5.010841 6.579555 16 17 18 19 20 16 H 0.000000 17 H 4.875908 0.000000 18 B 6.678546 2.255108 0.000000 19 H 7.422865 2.627064 1.193787 0.000000 20 H 6.642081 2.751641 1.193505 2.052953 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0310615 0.9980364 0.8529511 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.2280434390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000071 -0.000001 Rot= 1.000000 0.000002 -0.000006 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396901363 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16293846D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-02 4.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 4.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.71D-09 4.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.28D-12 2.57D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.06D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000122444 -0.000253992 0.000137022 2 6 0.000044528 -0.000065992 0.000129162 3 6 0.000117092 0.000241065 -0.000038205 4 6 0.000023271 0.000315450 -0.000192259 5 6 -0.000133238 0.000079087 -0.000183283 6 6 -0.000216779 -0.000176821 -0.000010825 7 1 -0.000029718 -0.000030953 0.000000188 8 6 -0.000227019 -0.000167965 -0.000356548 9 6 -0.000152051 0.000218490 -0.000326429 10 1 0.000002752 0.000048148 -0.000045206 11 1 -0.000014282 -0.000027015 -0.000051573 12 1 -0.000026037 -0.000062632 0.000011627 13 1 0.000006726 0.000043359 -0.000026800 14 1 0.000021256 0.000034112 -0.000004243 15 1 0.000010221 -0.000012711 0.000020624 16 1 -0.000014861 -0.000040378 0.000021966 17 1 -0.000026409 -0.000041370 -0.000077753 18 5 0.000562850 -0.000072791 0.000770769 19 1 0.000098131 0.000014258 0.000115132 20 1 0.000076009 -0.000041350 0.000106635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770769 RMS 0.000175133 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000350( 1) 3 C 2 0.000145( 2) 1 0.000926( 20) 4 C 3 -0.000158( 3) 2 0.000050( 21) 1 0.004130( 38) 0 5 C 4 -0.000419( 4) 3 -0.000298( 22) 2 0.001622( 39) 0 6 C 1 0.000252( 5) 2 0.001147( 23) 3 0.001651( 40) 0 7 H 6 -0.000000( 6) 1 -0.000061( 24) 2 -0.000055( 41) 0 8 C 5 0.000188( 7) 6 0.001470( 25) 1 0.000186( 42) 0 9 C 8 0.000603( 8) 5 -0.000415( 26) 6 -0.001197( 43) 0 10 H 9 0.000011( 9) 8 -0.000077( 27) 5 0.000096( 44) 0 11 H 9 -0.000041( 10) 8 -0.000006( 28) 5 0.000078( 45) 0 12 H 8 -0.000007( 11) 5 -0.000053( 29) 6 -0.000118( 46) 0 13 H 4 -0.000007( 12) 5 -0.000055( 30) 6 0.000077( 47) 0 14 H 3 -0.000004( 13) 4 -0.000043( 31) 5 0.000061( 48) 0 15 H 2 0.000002( 14) 1 0.000047( 32) 6 0.000022( 49) 0 16 H 1 0.000002( 15) 2 -0.000054( 33) 3 -0.000071( 50) 0 17 H 8 -0.000042( 16) 2 0.000079( 34) 3 -0.000259( 51) 0 18 B 9 -0.000133( 17) 2 0.001219( 35) 3 0.003917( 52) 0 19 H 18 -0.000011( 18) 1 0.000237( 36) 2 0.000209( 53) 0 20 H 18 0.000087( 19) 19 -0.000044( 37) 1 -0.000194( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004129553 RMS 0.000927194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.88895 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444555 -0.145991 -0.223060 2 6 0 -2.386747 -0.121284 1.167560 3 6 0 -1.148617 -0.079800 1.795644 4 6 0 0.024501 -0.061940 1.043700 5 6 0 -0.018897 -0.091744 -0.349233 6 6 0 -1.273043 -0.132503 -0.967969 7 1 0 -1.329770 -0.155713 -2.051561 8 6 0 1.212313 -0.046409 -1.235265 9 6 0 2.599328 -0.382734 -0.579237 10 1 0 3.154012 -1.047402 -1.241341 11 1 0 2.450798 -0.894365 0.370710 12 1 0 1.061591 -0.715121 -2.085038 13 1 0 0.975816 -0.015758 1.558214 14 1 0 -1.089624 -0.057806 2.877636 15 1 0 -3.297964 -0.134885 1.753473 16 1 0 -3.403062 -0.179730 -0.727805 17 1 0 1.239045 0.957408 -1.695292 18 5 0 3.158524 1.061559 -0.504037 19 1 0 3.798380 1.508442 -1.407394 20 1 0 2.846101 1.788525 0.389494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392040 0.000000 3 C 2.399791 1.388948 0.000000 4 C 2.776325 2.415157 1.393537 0.000000 5 C 2.429543 2.812161 2.424233 1.393927 0.000000 6 C 1.388349 2.408516 2.766914 2.394872 1.399063 7 H 2.141555 3.388381 3.852215 3.379864 2.149511 8 C 3.795677 4.328096 3.842071 2.569984 1.517560 9 C 5.061982 5.289669 4.447349 3.060484 2.644368 10 H 5.761371 6.112325 5.354638 3.998298 3.431690 11 H 4.987696 4.963312 3.955975 2.651936 2.694794 12 H 4.010478 4.777350 4.510913 3.360238 2.137539 13 H 3.858606 3.386825 2.138619 1.082524 2.152576 14 H 3.384956 2.147305 1.083822 2.145836 3.400042 15 H 2.152931 1.083418 2.150467 3.398217 3.895576 16 H 1.083809 2.151446 3.385307 3.860090 3.406410 17 H 4.117507 4.744035 4.354694 3.164848 2.120144 18 B 5.738608 5.911293 5.014249 3.671490 3.383796 19 H 6.566127 6.895084 6.103666 4.766143 4.272224 20 H 5.666447 5.624541 4.628787 3.437097 3.505616 6 7 8 9 10 6 C 0.000000 7 H 1.085324 0.000000 8 C 2.501170 2.672167 0.000000 9 C 3.899869 4.202033 1.570763 0.000000 10 H 4.528862 4.642830 2.184541 1.089881 0.000000 11 H 4.029825 4.550352 2.198188 1.089141 1.765401 12 H 2.652885 2.456148 1.091791 2.177740 2.280452 13 H 3.384169 4.285533 2.803639 2.709088 3.694094 14 H 3.850701 4.936014 4.713278 5.065956 5.996141 15 H 3.392132 4.283983 5.411376 6.346733 7.171443 16 H 2.144037 2.459969 4.645103 6.007659 6.634139 17 H 2.833282 2.822194 1.104530 2.211770 2.809348 18 B 4.613003 4.901159 2.355848 1.550592 2.234134 19 H 5.348375 5.429759 3.022404 2.387491 2.641045 20 H 4.743459 5.213129 2.945520 2.390335 3.285866 11 12 13 14 15 11 H 0.000000 12 H 2.827141 0.000000 13 H 2.087507 3.710762 0.000000 14 H 4.418042 5.448662 2.451262 0.000000 15 H 5.961301 5.837513 4.279897 2.479204 0.000000 16 H 5.998760 4.697005 4.942403 4.285565 2.483907 17 H 3.027503 1.726484 3.406118 5.231159 5.802718 18 B 2.256479 3.170691 3.190251 5.543956 6.943635 19 H 3.278889 3.590744 4.368624 6.686343 7.940384 20 H 2.711922 3.946648 2.849440 5.008964 6.580994 16 17 18 19 20 16 H 0.000000 17 H 4.876297 0.000000 18 B 6.681713 2.261489 0.000000 19 H 7.427822 2.633765 1.193806 0.000000 20 H 6.646385 2.760384 1.193519 2.052824 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0297251 0.9978772 0.8526444 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1944051468 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000070 -0.000002 Rot= 1.000000 0.000001 -0.000006 0.000003 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396920137 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16108431D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.17D-02 4.99D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 4.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.73D-09 4.32D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.32D-12 2.57D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.10D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000116717 -0.000249208 0.000135199 2 6 0.000049043 -0.000058359 0.000127062 3 6 0.000120844 0.000243337 -0.000038906 4 6 0.000027752 0.000311596 -0.000191503 5 6 -0.000128139 0.000075249 -0.000182370 6 6 -0.000210358 -0.000177907 -0.000011430 7 1 -0.000029052 -0.000031096 0.000000156 8 6 -0.000221746 -0.000167698 -0.000353242 9 6 -0.000148151 0.000209372 -0.000327718 10 1 0.000003426 0.000048722 -0.000046075 11 1 -0.000013580 -0.000028578 -0.000052331 12 1 -0.000025537 -0.000061197 0.000010941 13 1 0.000007080 0.000042757 -0.000026716 14 1 0.000021448 0.000034391 -0.000004317 15 1 0.000010549 -0.000011583 0.000020369 16 1 -0.000014333 -0.000039709 0.000021756 17 1 -0.000025703 -0.000040702 -0.000076200 18 5 0.000528104 -0.000072441 0.000772751 19 1 0.000093069 0.000015946 0.000115050 20 1 0.000072000 -0.000042894 0.000107521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772751 RMS 0.000172451 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000351( 1) 3 C 2 0.000133( 2) 1 0.000864( 20) 4 C 3 -0.000178( 3) 2 -0.000036( 21) 1 0.004081( 38) 0 5 C 4 -0.000422( 4) 3 -0.000365( 22) 2 0.001603( 39) 0 6 C 1 0.000257( 5) 2 0.001135( 23) 3 0.001632( 40) 0 7 H 6 -0.000000( 6) 1 -0.000059( 24) 2 -0.000055( 41) 0 8 C 5 0.000159( 7) 6 0.001465( 25) 1 0.000190( 42) 0 9 C 8 0.000568( 8) 5 -0.000451( 26) 6 -0.001179( 43) 0 10 H 9 0.000012( 9) 8 -0.000077( 27) 5 0.000097( 44) 0 11 H 9 -0.000041( 10) 8 -0.000003( 28) 5 0.000081( 45) 0 12 H 8 -0.000007( 11) 5 -0.000052( 29) 6 -0.000115( 46) 0 13 H 4 -0.000007( 12) 5 -0.000055( 30) 6 0.000076( 47) 0 14 H 3 -0.000004( 13) 4 -0.000044( 31) 5 0.000061( 48) 0 15 H 2 0.000001( 14) 1 0.000047( 32) 6 0.000020( 49) 0 16 H 1 0.000001( 15) 2 -0.000053( 33) 3 -0.000070( 50) 0 17 H 8 -0.000041( 16) 2 0.000078( 34) 3 -0.000253( 51) 0 18 B 9 -0.000133( 17) 2 0.001080( 35) 3 0.003879( 52) 0 19 H 18 -0.000014( 18) 1 0.000238( 36) 2 0.000215( 53) 0 20 H 18 0.000087( 19) 19 -0.000035( 37) 1 -0.000193( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004081389 RMS 0.000914147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.92874 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444984 -0.146922 -0.222553 2 6 0 -2.386555 -0.121490 1.168035 3 6 0 -1.148153 -0.078879 1.795496 4 6 0 0.024614 -0.060772 1.042979 5 6 0 -0.019370 -0.091468 -0.349918 6 6 0 -1.273824 -0.133176 -0.968013 7 1 0 -1.331062 -0.157113 -2.051565 8 6 0 1.211486 -0.047037 -1.236585 9 6 0 2.598774 -0.381965 -0.580477 10 1 0 3.154199 -1.045228 -1.243452 11 1 0 2.450187 -0.895716 0.368399 12 1 0 1.060440 -0.717900 -2.084633 13 1 0 0.976152 -0.013851 1.557022 14 1 0 -1.088654 -0.056256 2.877449 15 1 0 -3.297488 -0.135381 1.754384 16 1 0 -3.403705 -0.181499 -0.726839 17 1 0 1.237902 0.955628 -1.698698 18 5 0 3.160628 1.061264 -0.500854 19 1 0 3.802476 1.509234 -1.402281 20 1 0 2.849228 1.786608 0.394368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392048 0.000000 3 C 2.399775 1.388942 0.000000 4 C 2.776312 2.415173 1.393554 0.000000 5 C 2.429588 2.812231 2.424275 1.393929 0.000000 6 C 1.388350 2.408529 2.766898 2.394843 1.399084 7 H 2.141544 3.388386 3.852201 3.379843 2.149522 8 C 3.795789 4.328238 3.842191 2.570072 1.517617 9 C 5.061902 5.289485 4.447086 3.060241 2.644282 10 H 5.761948 6.112979 5.355303 3.998903 3.432143 11 H 4.987246 4.963156 3.956246 2.652470 2.694719 12 H 4.010157 4.776749 4.510170 3.359570 2.137205 13 H 3.858597 3.386841 2.138638 1.082528 2.152559 14 H 3.384946 2.147299 1.083824 2.145848 3.400074 15 H 2.152946 1.083419 2.150470 3.398238 3.895647 16 H 1.083811 2.151452 3.385294 3.860078 3.406449 17 H 4.118042 4.745000 4.355784 3.165743 2.120460 18 B 5.741085 5.912304 5.013855 3.671099 3.385848 19 H 6.570035 6.897092 6.103819 4.766178 4.275070 20 H 5.669904 5.626084 4.628418 3.436852 3.508559 6 7 8 9 10 6 C 0.000000 7 H 1.085326 0.000000 8 C 2.501264 2.672239 0.000000 9 C 3.899885 4.202175 1.570739 0.000000 10 H 4.529359 4.643206 2.184162 1.089931 0.000000 11 H 4.029358 4.549682 2.197865 1.089213 1.765234 12 H 2.652835 2.456595 1.091814 2.177570 2.280034 13 H 3.384145 4.285518 2.803698 2.708747 3.694628 14 H 3.850686 4.936001 4.713386 5.065616 5.996807 15 H 3.392148 4.283988 5.411520 6.346517 7.172106 16 H 2.144037 2.459948 4.645204 6.007609 6.634684 17 H 2.833401 2.821752 1.104347 2.211684 2.807645 18 B 4.616199 4.905551 2.359827 1.550784 2.233562 19 H 5.353029 5.436128 3.026988 2.387654 2.640221 20 H 4.747758 5.218761 2.950332 2.390765 3.285537 11 12 13 14 15 11 H 0.000000 12 H 2.824957 0.000000 13 H 2.088848 3.710046 0.000000 14 H 4.418532 5.447810 2.451276 0.000000 15 H 5.961110 5.836859 4.279921 2.479209 0.000000 16 H 5.998142 4.696800 4.942396 4.285561 2.483923 17 H 3.028201 1.726596 3.407068 5.232389 5.803778 18 B 2.256125 3.175621 3.187893 5.542399 6.944445 19 H 3.278380 3.597845 4.366390 6.685058 7.942214 20 H 2.711968 3.951932 2.846371 5.006871 6.582233 16 17 18 19 20 16 H 0.000000 17 H 4.876688 0.000000 18 B 6.684759 2.267789 0.000000 19 H 7.432620 2.640337 1.193824 0.000000 20 H 6.650543 2.769084 1.193531 2.052697 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0283393 0.9977427 0.8523547 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1622050858 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000070 -0.000002 Rot= 1.000000 -0.000000 -0.000006 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396938653 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15919856D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.18D-02 5.03D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 4.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.74D-09 4.29D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.35D-12 2.57D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.14D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000111202 -0.000244438 0.000133497 2 6 0.000053464 -0.000050919 0.000125081 3 6 0.000124570 0.000245471 -0.000039621 4 6 0.000032134 0.000307752 -0.000190886 5 6 -0.000123227 0.000071487 -0.000181588 6 6 -0.000204218 -0.000178867 -0.000012029 7 1 -0.000028419 -0.000031223 0.000000126 8 6 -0.000216673 -0.000167720 -0.000350191 9 6 -0.000144399 0.000200703 -0.000328830 10 1 0.000004087 0.000049310 -0.000046888 11 1 -0.000012897 -0.000030075 -0.000053069 12 1 -0.000025049 -0.000059884 0.000010296 13 1 0.000007428 0.000042156 -0.000026647 14 1 0.000021648 0.000034651 -0.000004392 15 1 0.000010874 -0.000010485 0.000020132 16 1 -0.000013829 -0.000039042 0.000021564 17 1 -0.000025029 -0.000040103 -0.000074758 18 5 0.000494475 -0.000071991 0.000774845 19 1 0.000088117 0.000017617 0.000114964 20 1 0.000068145 -0.000044398 0.000108395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774845 RMS 0.000169994 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000353( 1) 3 C 2 0.000120( 2) 1 0.000804( 20) 4 C 3 -0.000198( 3) 2 -0.000119( 21) 1 0.004037( 38) 0 5 C 4 -0.000426( 4) 3 -0.000431( 22) 2 0.001585( 39) 0 6 C 1 0.000263( 5) 2 0.001125( 23) 3 0.001614( 40) 0 7 H 6 -0.000000( 6) 1 -0.000058( 24) 2 -0.000056( 41) 0 8 C 5 0.000131( 7) 6 0.001462( 25) 1 0.000193( 42) 0 9 C 8 0.000535( 8) 5 -0.000487( 26) 6 -0.001164( 43) 0 10 H 9 0.000012( 9) 8 -0.000078( 27) 5 0.000099( 44) 0 11 H 9 -0.000041( 10) 8 -0.000001( 28) 5 0.000084( 45) 0 12 H 8 -0.000006( 11) 5 -0.000051( 29) 6 -0.000113( 46) 0 13 H 4 -0.000007( 12) 5 -0.000055( 30) 6 0.000074( 47) 0 14 H 3 -0.000004( 13) 4 -0.000044( 31) 5 0.000062( 48) 0 15 H 2 0.000001( 14) 1 0.000047( 32) 6 0.000019( 49) 0 16 H 1 0.000001( 15) 2 -0.000052( 33) 3 -0.000069( 50) 0 17 H 8 -0.000040( 16) 2 0.000077( 34) 3 -0.000248( 51) 0 18 B 9 -0.000134( 17) 2 0.000945( 35) 3 0.003843( 52) 0 19 H 18 -0.000017( 18) 1 0.000240( 36) 2 0.000220( 53) 0 20 H 18 0.000087( 19) 19 -0.000025( 37) 1 -0.000192( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004036642 RMS 0.000902566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 5.96853 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445398 -0.147846 -0.222046 2 6 0 -2.386343 -0.121671 1.168509 3 6 0 -1.147670 -0.077937 1.795343 4 6 0 0.024744 -0.059604 1.042251 5 6 0 -0.019831 -0.091202 -0.350610 6 6 0 -1.274593 -0.133861 -0.968061 7 1 0 -1.332343 -0.158536 -2.051571 8 6 0 1.210668 -0.047674 -1.237912 9 6 0 2.598228 -0.381219 -0.581737 10 1 0 3.154420 -1.043002 -1.245628 11 1 0 2.449598 -0.897153 0.366029 12 1 0 1.059297 -0.720656 -2.084250 13 1 0 0.976508 -0.011948 1.555817 14 1 0 -1.087664 -0.054675 2.877256 15 1 0 -3.296990 -0.135833 1.755296 16 1 0 -3.404334 -0.183259 -0.725869 17 1 0 1.236774 0.953850 -1.702085 18 5 0 3.162622 1.060967 -0.497621 19 1 0 3.806402 1.510111 -1.397107 20 1 0 2.852222 1.784600 0.399346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392055 0.000000 3 C 2.399760 1.388936 0.000000 4 C 2.776299 2.415188 1.393570 0.000000 5 C 2.429632 2.812299 2.424316 1.393932 0.000000 6 C 1.388351 2.408540 2.766882 2.394816 1.399104 7 H 2.141534 3.388390 3.852187 3.379823 2.149533 8 C 3.795898 4.328374 3.842305 2.570155 1.517672 9 C 5.061818 5.289298 4.446823 3.059998 2.644194 10 H 5.762550 6.113670 5.356009 3.999541 3.432616 11 H 4.986811 4.963030 3.956563 2.653051 2.694663 12 H 4.009838 4.776155 4.509438 3.358913 2.136876 13 H 3.858589 3.386859 2.138658 1.082533 2.152542 14 H 3.384937 2.147294 1.083825 2.145861 3.400105 15 H 2.152960 1.083420 2.150473 3.398259 3.895716 16 H 1.083812 2.151457 3.385282 3.860067 3.406487 17 H 4.118573 4.745949 4.356852 3.166621 2.120773 18 B 5.743436 5.913174 5.013322 3.670580 3.387789 19 H 6.573781 6.898927 6.103807 4.766069 4.277783 20 H 5.673206 5.627437 4.627849 3.436430 3.511376 6 7 8 9 10 6 C 0.000000 7 H 1.085329 0.000000 8 C 2.501354 2.672310 0.000000 9 C 3.899894 4.202307 1.570713 0.000000 10 H 4.529872 4.643583 2.183783 1.089981 0.000000 11 H 4.028897 4.549003 2.197542 1.089284 1.765074 12 H 2.652782 2.457029 1.091836 2.177400 2.279634 13 H 3.384122 4.285503 2.803752 2.708408 3.695195 14 H 3.850671 4.935989 4.713489 5.065279 5.997519 15 H 3.392162 4.283992 5.411659 6.346300 7.172809 16 H 2.144037 2.459927 4.645300 6.007554 6.635251 17 H 2.833527 2.821331 1.104169 2.211593 2.805911 18 B 4.619286 4.909853 2.363734 1.550972 2.232995 19 H 5.357540 5.442372 3.031480 2.387811 2.639396 20 H 4.751936 5.224305 2.955088 2.391194 3.285209 11 12 13 14 15 11 H 0.000000 12 H 2.822757 0.000000 13 H 2.090258 3.709341 0.000000 14 H 4.419078 5.446972 2.451292 0.000000 15 H 5.960952 5.836212 4.279945 2.479214 0.000000 16 H 5.997533 4.696594 4.942390 4.285557 2.483939 17 H 3.028903 1.726708 3.407995 5.233593 5.804818 18 B 2.255777 3.180495 3.185411 5.540702 6.945110 19 H 3.277879 3.604869 4.364026 6.683608 7.943863 20 H 2.712014 3.957163 2.843117 5.004565 6.583272 16 17 18 19 20 16 H 0.000000 17 H 4.877079 0.000000 18 B 6.687683 2.274004 0.000000 19 H 7.437256 2.646777 1.193842 0.000000 20 H 6.654553 2.777739 1.193542 2.052571 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0269041 0.9976330 0.8520821 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1314491057 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000069 -0.000002 Rot= 1.000000 -0.000002 -0.000006 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396956935 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15728293D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.19D-02 5.07D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 4.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.75D-09 4.24D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.38D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.18D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000105898 -0.000239685 0.000131909 2 6 0.000057785 -0.000043675 0.000123215 3 6 0.000128260 0.000247466 -0.000040348 4 6 0.000036411 0.000303921 -0.000190397 5 6 -0.000118501 0.000067802 -0.000180926 6 6 -0.000198354 -0.000179700 -0.000012622 7 1 -0.000027821 -0.000031334 0.000000095 8 6 -0.000211802 -0.000168035 -0.000347385 9 6 -0.000140792 0.000192490 -0.000329780 10 1 0.000004735 0.000049910 -0.000047647 11 1 -0.000012230 -0.000031505 -0.000053788 12 1 -0.000024573 -0.000058694 0.000009695 13 1 0.000007770 0.000041555 -0.000026592 14 1 0.000021856 0.000034890 -0.000004468 15 1 0.000011194 -0.000009417 0.000019911 16 1 -0.000013346 -0.000038377 0.000021387 17 1 -0.000024390 -0.000039572 -0.000073426 18 5 0.000461971 -0.000071445 0.000777039 19 1 0.000083277 0.000019269 0.000114871 20 1 0.000064449 -0.000045863 0.000109258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777039 RMS 0.000167756 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000355( 1) 3 C 2 0.000108( 2) 1 0.000747( 20) 4 C 3 -0.000217( 3) 2 -0.000201( 21) 1 0.003995( 38) 0 5 C 4 -0.000430( 4) 3 -0.000495( 22) 2 0.001569( 39) 0 6 C 1 0.000268( 5) 2 0.001115( 23) 3 0.001598( 40) 0 7 H 6 -0.000000( 6) 1 -0.000057( 24) 2 -0.000056( 41) 0 8 C 5 0.000104( 7) 6 0.001459( 25) 1 0.000196( 42) 0 9 C 8 0.000503( 8) 5 -0.000522( 26) 6 -0.001150( 43) 0 10 H 9 0.000013( 9) 8 -0.000078( 27) 5 0.000101( 44) 0 11 H 9 -0.000041( 10) 8 0.000001( 28) 5 0.000086( 45) 0 12 H 8 -0.000006( 11) 5 -0.000050( 29) 6 -0.000111( 46) 0 13 H 4 -0.000006( 12) 5 -0.000055( 30) 6 0.000073( 47) 0 14 H 3 -0.000004( 13) 4 -0.000045( 31) 5 0.000062( 48) 0 15 H 2 0.000000( 14) 1 0.000047( 32) 6 0.000017( 49) 0 16 H 1 0.000001( 15) 2 -0.000052( 33) 3 -0.000068( 50) 0 17 H 8 -0.000040( 16) 2 0.000076( 34) 3 -0.000243( 51) 0 18 B 9 -0.000135( 17) 2 0.000814( 35) 3 0.003808( 52) 0 19 H 18 -0.000020( 18) 1 0.000240( 36) 2 0.000226( 53) 0 20 H 18 0.000088( 19) 19 -0.000016( 37) 1 -0.000191( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003995234 RMS 0.000892406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.00832 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445797 -0.148763 -0.221540 2 6 0 -2.386112 -0.121826 1.168982 3 6 0 -1.147166 -0.076977 1.795186 4 6 0 0.024892 -0.058437 1.041516 5 6 0 -0.020280 -0.090948 -0.351307 6 6 0 -1.275349 -0.134556 -0.968110 7 1 0 -1.333612 -0.159980 -2.051578 8 6 0 1.209858 -0.048321 -1.239243 9 6 0 2.597688 -0.380494 -0.583015 10 1 0 3.154675 -1.040724 -1.247867 11 1 0 2.449031 -0.898673 0.363603 12 1 0 1.058162 -0.723392 -2.083886 13 1 0 0.976884 -0.010050 1.554601 14 1 0 -1.086651 -0.053065 2.877057 15 1 0 -3.296472 -0.136243 1.756209 16 1 0 -3.404948 -0.185010 -0.724895 17 1 0 1.235662 0.952074 -1.705453 18 5 0 3.164504 1.060669 -0.494341 19 1 0 3.810155 1.511074 -1.391877 20 1 0 2.855085 1.782505 0.404426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392062 0.000000 3 C 2.399745 1.388931 0.000000 4 C 2.776288 2.415204 1.393587 0.000000 5 C 2.429674 2.812365 2.424356 1.393934 0.000000 6 C 1.388351 2.408551 2.766867 2.394790 1.399124 7 H 2.141523 3.388395 3.852174 3.379805 2.149542 8 C 3.796001 4.328505 3.842414 2.570235 1.517724 9 C 5.061730 5.289108 4.446560 3.059755 2.644103 10 H 5.763179 6.114397 5.356754 4.000212 3.433108 11 H 4.986392 4.962936 3.956924 2.653679 2.694627 12 H 4.009521 4.775569 4.508716 3.358266 2.136551 13 H 3.858583 3.386878 2.138680 1.082537 2.152525 14 H 3.384928 2.147288 1.083827 2.145873 3.400135 15 H 2.152974 1.083420 2.150476 3.398279 3.895782 16 H 1.083814 2.151462 3.385271 3.860057 3.406523 17 H 4.119100 4.746881 4.357899 3.167480 2.121083 18 B 5.745661 5.913905 5.012651 3.669934 3.389620 19 H 6.577362 6.900586 6.103631 4.765814 4.280361 20 H 5.676353 5.628603 4.627084 3.435832 3.514069 6 7 8 9 10 6 C 0.000000 7 H 1.085331 0.000000 8 C 2.501441 2.672377 0.000000 9 C 3.899897 4.202431 1.570683 0.000000 10 H 4.530399 4.643962 2.183403 1.090030 0.000000 11 H 4.028442 4.548315 2.197218 1.089355 1.764921 12 H 2.652726 2.457450 1.091858 2.177231 2.279253 13 H 3.384099 4.285487 2.803802 2.708068 3.695793 14 H 3.850657 4.935977 4.713588 5.064945 5.998276 15 H 3.392176 4.283997 5.411791 6.346082 7.173552 16 H 2.144037 2.459908 4.645393 6.007494 6.635842 17 H 2.833657 2.820928 1.103995 2.211497 2.804147 18 B 4.622263 4.914064 2.367567 1.551159 2.232432 19 H 5.361906 5.448484 3.035878 2.387962 2.638573 20 H 4.755992 5.229760 2.959787 2.391622 3.284882 11 12 13 14 15 11 H 0.000000 12 H 2.820540 0.000000 13 H 2.091732 3.708645 0.000000 14 H 4.419679 5.446148 2.451310 0.000000 15 H 5.960827 5.835573 4.279970 2.479219 0.000000 16 H 5.996935 4.696389 4.942385 4.285554 2.483953 17 H 3.029608 1.726819 3.408900 5.234772 5.805840 18 B 2.255436 3.185310 3.182810 5.538867 6.945631 19 H 3.277385 3.611811 4.361533 6.681994 7.945329 20 H 2.712059 3.962341 2.839682 5.002050 6.584115 16 17 18 19 20 16 H 0.000000 17 H 4.877470 0.000000 18 B 6.690484 2.280135 0.000000 19 H 7.441726 2.653079 1.193859 0.000000 20 H 6.658416 2.786348 1.193553 2.052446 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0254201 0.9975480 0.8518267 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1021360854 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000068 -0.000003 Rot= 1.000000 -0.000003 -0.000007 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396975006 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15533912D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.20D-02 5.12D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 4.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 4.23D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.41D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.21D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000100804 -0.000234949 0.000130430 2 6 0.000061999 -0.000036628 0.000121458 3 6 0.000131901 0.000249326 -0.000041083 4 6 0.000040579 0.000300102 -0.000190025 5 6 -0.000113960 0.000064192 -0.000180374 6 6 -0.000192761 -0.000180406 -0.000013205 7 1 -0.000027254 -0.000031427 0.000000066 8 6 -0.000207134 -0.000168648 -0.000344817 9 6 -0.000137326 0.000184742 -0.000330584 10 1 0.000005369 0.000050524 -0.000048353 11 1 -0.000011579 -0.000032868 -0.000054487 12 1 -0.000024109 -0.000057624 0.000009138 13 1 0.000008105 0.000040953 -0.000026550 14 1 0.000022069 0.000035110 -0.000004545 15 1 0.000011509 -0.000008379 0.000019705 16 1 -0.000012886 -0.000037713 0.000021226 17 1 -0.000023784 -0.000039112 -0.000072203 18 5 0.000430599 -0.000070806 0.000779321 19 1 0.000078548 0.000020902 0.000114770 20 1 0.000060920 -0.000047291 0.000110112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779321 RMS 0.000165730 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000357( 1) 3 C 2 0.000096( 2) 1 0.000691( 20) 4 C 3 -0.000236( 3) 2 -0.000279( 21) 1 0.003957( 38) 0 5 C 4 -0.000434( 4) 3 -0.000558( 22) 2 0.001554( 39) 0 6 C 1 0.000273( 5) 2 0.001107( 23) 3 0.001583( 40) 0 7 H 6 -0.000000( 6) 1 -0.000056( 24) 2 -0.000056( 41) 0 8 C 5 0.000078( 7) 6 0.001458( 25) 1 0.000199( 42) 0 9 C 8 0.000472( 8) 5 -0.000557( 26) 6 -0.001138( 43) 0 10 H 9 0.000014( 9) 8 -0.000079( 27) 5 0.000102( 44) 0 11 H 9 -0.000041( 10) 8 0.000003( 28) 5 0.000089( 45) 0 12 H 8 -0.000005( 11) 5 -0.000049( 29) 6 -0.000109( 46) 0 13 H 4 -0.000006( 12) 5 -0.000056( 30) 6 0.000072( 47) 0 14 H 3 -0.000004( 13) 4 -0.000045( 31) 5 0.000063( 48) 0 15 H 2 -0.000000( 14) 1 0.000047( 32) 6 0.000015( 49) 0 16 H 1 0.000000( 15) 2 -0.000051( 33) 3 -0.000067( 50) 0 17 H 8 -0.000039( 16) 2 0.000075( 34) 3 -0.000239( 51) 0 18 B 9 -0.000135( 17) 2 0.000688( 35) 3 0.003775( 52) 0 19 H 18 -0.000023( 18) 1 0.000241( 36) 2 0.000231( 53) 0 20 H 18 0.000088( 19) 19 -0.000007( 37) 1 -0.000189( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003957081 RMS 0.000883610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.04811 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446181 -0.149671 -0.221033 2 6 0 -2.385863 -0.121955 1.169453 3 6 0 -1.146643 -0.076000 1.795024 4 6 0 0.025058 -0.057273 1.040775 5 6 0 -0.020715 -0.090705 -0.352010 6 6 0 -1.276091 -0.135262 -0.968163 7 1 0 -1.334869 -0.161443 -2.051587 8 6 0 1.209058 -0.048977 -1.240580 9 6 0 2.597156 -0.379790 -0.584310 10 1 0 3.154964 -1.038396 -1.250163 11 1 0 2.448488 -0.900273 0.361124 12 1 0 1.057037 -0.726107 -2.083542 13 1 0 0.977280 -0.008160 1.553373 14 1 0 -1.085619 -0.051427 2.876854 15 1 0 -3.295934 -0.136609 1.757123 16 1 0 -3.405548 -0.186748 -0.723919 17 1 0 1.234565 0.950298 -1.708801 18 5 0 3.166275 1.060371 -0.491017 19 1 0 3.813732 1.512122 -1.386596 20 1 0 2.857817 1.780324 0.409601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392069 0.000000 3 C 2.399731 1.388926 0.000000 4 C 2.776278 2.415219 1.393602 0.000000 5 C 2.429715 2.812427 2.424393 1.393937 0.000000 6 C 1.388352 2.408562 2.766852 2.394766 1.399142 7 H 2.141514 3.388399 3.852162 3.379787 2.149551 8 C 3.796101 4.328630 3.842518 2.570311 1.517775 9 C 5.061637 5.288916 4.446296 3.059510 2.644009 10 H 5.763832 6.115158 5.357536 4.000913 3.433618 11 H 4.985989 4.962874 3.957330 2.654352 2.694610 12 H 4.009208 4.774990 4.508006 3.357629 2.136233 13 H 3.858578 3.386897 2.138702 1.082541 2.152508 14 H 3.384920 2.147283 1.083828 2.145885 3.400165 15 H 2.152987 1.083421 2.150479 3.398299 3.895844 16 H 1.083815 2.151467 3.385260 3.860048 3.406558 17 H 4.119621 4.747797 4.358926 3.168324 2.121391 18 B 5.747760 5.914498 5.011845 3.669163 3.391343 19 H 6.580775 6.902069 6.103291 4.765414 4.282804 20 H 5.679346 5.629584 4.626126 3.435064 3.516639 6 7 8 9 10 6 C 0.000000 7 H 1.085333 0.000000 8 C 2.501524 2.672443 0.000000 9 C 3.899895 4.202547 1.570651 0.000000 10 H 4.530941 4.644344 2.183023 1.090079 0.000000 11 H 4.027994 4.547619 2.196894 1.089426 1.764776 12 H 2.652670 2.457861 1.091880 2.177062 2.278891 13 H 3.384077 4.285472 2.803847 2.707729 3.696419 14 H 3.850644 4.935966 4.713682 5.064613 5.999076 15 H 3.392189 4.284001 5.411918 6.345861 7.174334 16 H 2.144037 2.459889 4.645483 6.007430 6.636457 17 H 2.833793 2.820544 1.103826 2.211395 2.802353 18 B 4.625129 4.918181 2.371327 1.551343 2.231872 19 H 5.366121 5.454459 3.040177 2.388107 2.637752 20 H 4.759927 5.235125 2.964430 2.392049 3.284555 11 12 13 14 15 11 H 0.000000 12 H 2.818308 0.000000 13 H 2.093270 3.707959 0.000000 14 H 4.420333 5.445337 2.451330 0.000000 15 H 5.960736 5.834944 4.279996 2.479223 0.000000 16 H 5.996347 4.696185 4.942381 4.285551 2.483968 17 H 3.030315 1.726929 3.409783 5.235927 5.806842 18 B 2.255102 3.190067 3.180093 5.536899 6.946009 19 H 3.276899 3.618670 4.358914 6.680219 7.946611 20 H 2.712103 3.967465 2.836073 4.999333 6.584763 16 17 18 19 20 16 H 0.000000 17 H 4.877861 0.000000 18 B 6.693161 2.286179 0.000000 19 H 7.446026 2.659241 1.193876 0.000000 20 H 6.662131 2.794910 1.193563 2.052323 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0238876 0.9974876 0.8515884 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0742578826 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000068 -0.000003 Rot= 1.000000 -0.000004 -0.000007 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.396992888 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15336881D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.21D-02 5.16D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 4.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 4.22D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.43D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.25D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000095919 -0.000230229 0.000129054 2 6 0.000066100 -0.000029776 0.000119806 3 6 0.000135487 0.000251050 -0.000041824 4 6 0.000044631 0.000296296 -0.000189760 5 6 -0.000109603 0.000060657 -0.000179923 6 6 -0.000187433 -0.000180986 -0.000013776 7 1 -0.000026718 -0.000031504 0.000000037 8 6 -0.000202668 -0.000169560 -0.000342474 9 6 -0.000133996 0.000177464 -0.000331253 10 1 0.000005990 0.000051152 -0.000049010 11 1 -0.000010939 -0.000034164 -0.000055167 12 1 -0.000023658 -0.000056672 0.000008628 13 1 0.000008432 0.000040352 -0.000026519 14 1 0.000022286 0.000035310 -0.000004623 15 1 0.000011817 -0.000007370 0.000019513 16 1 -0.000012448 -0.000037051 0.000021079 17 1 -0.000023214 -0.000038722 -0.000071086 18 5 0.000400359 -0.000070076 0.000781678 19 1 0.000073930 0.000022516 0.000114661 20 1 0.000057562 -0.000048685 0.000110958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781678 RMS 0.000163906 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000359( 1) 3 C 2 0.000085( 2) 1 0.000637( 20) 4 C 3 -0.000254( 3) 2 -0.000356( 21) 1 0.003922( 38) 0 5 C 4 -0.000439( 4) 3 -0.000620( 22) 2 0.001541( 39) 0 6 C 1 0.000279( 5) 2 0.001099( 23) 3 0.001571( 40) 0 7 H 6 -0.000000( 6) 1 -0.000055( 24) 2 -0.000056( 41) 0 8 C 5 0.000052( 7) 6 0.001457( 25) 1 0.000201( 42) 0 9 C 8 0.000442( 8) 5 -0.000590( 26) 6 -0.001127( 43) 0 10 H 9 0.000014( 9) 8 -0.000079( 27) 5 0.000104( 44) 0 11 H 9 -0.000041( 10) 8 0.000004( 28) 5 0.000091( 45) 0 12 H 8 -0.000005( 11) 5 -0.000048( 29) 6 -0.000107( 46) 0 13 H 4 -0.000006( 12) 5 -0.000056( 30) 6 0.000071( 47) 0 14 H 3 -0.000004( 13) 4 -0.000045( 31) 5 0.000063( 48) 0 15 H 2 -0.000000( 14) 1 0.000047( 32) 6 0.000013( 49) 0 16 H 1 0.000000( 15) 2 -0.000050( 33) 3 -0.000066( 50) 0 17 H 8 -0.000039( 16) 2 0.000075( 34) 3 -0.000235( 51) 0 18 B 9 -0.000135( 17) 2 0.000566( 35) 3 0.003744( 52) 0 19 H 18 -0.000026( 18) 1 0.000242( 36) 2 0.000237( 53) 0 20 H 18 0.000088( 19) 19 0.000001( 37) 1 -0.000188( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003922086 RMS 0.000876113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.08790 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446549 -0.150570 -0.220527 2 6 0 -2.385595 -0.122060 1.169922 3 6 0 -1.146102 -0.075008 1.794858 4 6 0 0.025242 -0.056113 1.040027 5 6 0 -0.021138 -0.090474 -0.352717 6 6 0 -1.276820 -0.135976 -0.968218 7 1 0 -1.336114 -0.162924 -2.051598 8 6 0 1.208267 -0.049644 -1.241920 9 6 0 2.596632 -0.379108 -0.585619 10 1 0 3.155287 -1.036019 -1.252515 11 1 0 2.447968 -0.901949 0.358593 12 1 0 1.055922 -0.728806 -2.083216 13 1 0 0.977694 -0.006280 1.552135 14 1 0 -1.084566 -0.049766 2.876644 15 1 0 -3.295376 -0.136932 1.758036 16 1 0 -3.406134 -0.188472 -0.722939 17 1 0 1.233484 0.948522 -1.712131 18 5 0 3.167935 1.060073 -0.487652 19 1 0 3.817128 1.513255 -1.381271 20 1 0 2.860421 1.778061 0.414869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392076 0.000000 3 C 2.399718 1.388921 0.000000 4 C 2.776269 2.415234 1.393618 0.000000 5 C 2.429754 2.812487 2.424430 1.393940 0.000000 6 C 1.388352 2.408572 2.766838 2.394743 1.399160 7 H 2.141504 3.388403 3.852150 3.379770 2.149559 8 C 3.796197 4.328749 3.842618 2.570384 1.517823 9 C 5.061541 5.288722 4.446032 3.059264 2.643912 10 H 5.764510 6.115953 5.358354 4.001643 3.434147 11 H 4.985604 4.962843 3.957780 2.655070 2.694613 12 H 4.008899 4.774420 4.507307 3.357002 2.135919 13 H 3.858573 3.386916 2.138725 1.082545 2.152491 14 H 3.384912 2.147278 1.083829 2.145897 3.400193 15 H 2.152999 1.083421 2.150482 3.398319 3.895905 16 H 1.083816 2.151473 3.385251 3.860040 3.406591 17 H 4.120137 4.748696 4.359933 3.169151 2.121696 18 B 5.749734 5.914954 5.010905 3.668269 3.392956 19 H 6.584018 6.903377 6.102788 4.764872 4.285109 20 H 5.682189 5.630386 4.624982 3.434131 3.519090 6 7 8 9 10 6 C 0.000000 7 H 1.085336 0.000000 8 C 2.501605 2.672506 0.000000 9 C 3.899888 4.202656 1.570615 0.000000 10 H 4.531498 4.644729 2.182643 1.090127 0.000000 11 H 4.027554 4.546917 2.196571 1.089496 1.764637 12 H 2.652612 2.458263 1.091902 2.176895 2.278547 13 H 3.384056 4.285456 2.803888 2.707389 3.697071 14 H 3.850632 4.935955 4.713773 5.064282 5.999916 15 H 3.392202 4.284005 5.412038 6.345639 7.175153 16 H 2.144037 2.459872 4.645569 6.007361 6.637094 17 H 2.833932 2.820174 1.103662 2.211289 2.800531 18 B 4.627886 4.922205 2.375013 1.551524 2.231318 19 H 5.370185 5.460295 3.044376 2.388244 2.636932 20 H 4.763742 5.240400 2.969018 2.392475 3.284229 11 12 13 14 15 11 H 0.000000 12 H 2.816062 0.000000 13 H 2.094868 3.707282 0.000000 14 H 4.421040 5.444538 2.451353 0.000000 15 H 5.960679 5.834323 4.280023 2.479227 0.000000 16 H 5.995771 4.695983 4.942378 4.285548 2.483981 17 H 3.031025 1.727037 3.410647 5.237060 5.807827 18 B 2.254776 3.194763 3.177262 5.534798 6.946246 19 H 3.276421 3.625441 4.356173 6.678284 7.947709 20 H 2.712146 3.972534 2.832297 4.996419 6.585221 16 17 18 19 20 16 H 0.000000 17 H 4.878249 0.000000 18 B 6.695715 2.292137 0.000000 19 H 7.450154 2.665260 1.193893 0.000000 20 H 6.665701 2.803425 1.193572 2.052201 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0223074 0.9974514 0.8513671 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0477994524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000067 -0.000003 Rot= 1.000000 -0.000005 -0.000007 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397010602 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15137361D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.20D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 4.21D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.46D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.29D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000091240 -0.000225527 0.000127775 2 6 0.000070083 -0.000023117 0.000118253 3 6 0.000139006 0.000252641 -0.000042568 4 6 0.000048565 0.000292502 -0.000189592 5 6 -0.000105427 0.000057193 -0.000179563 6 6 -0.000182364 -0.000181442 -0.000014332 7 1 -0.000026213 -0.000031565 0.000000009 8 6 -0.000198404 -0.000170772 -0.000340346 9 6 -0.000130797 0.000170662 -0.000331800 10 1 0.000006598 0.000051794 -0.000049619 11 1 -0.000010311 -0.000035392 -0.000055827 12 1 -0.000023219 -0.000055837 0.000008165 13 1 0.000008752 0.000039750 -0.000026498 14 1 0.000022507 0.000035491 -0.000004701 15 1 0.000012120 -0.000006392 0.000019334 16 1 -0.000012031 -0.000036391 0.000020945 17 1 -0.000022678 -0.000038402 -0.000070073 18 5 0.000371251 -0.000069260 0.000784096 19 1 0.000069421 0.000024111 0.000114542 20 1 0.000054380 -0.000050046 0.000111799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784096 RMS 0.000162274 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000361( 1) 3 C 2 0.000074( 2) 1 0.000586( 20) 4 C 3 -0.000272( 3) 2 -0.000430( 21) 1 0.003890( 38) 0 5 C 4 -0.000443( 4) 3 -0.000679( 22) 2 0.001530( 39) 0 6 C 1 0.000284( 5) 2 0.001092( 23) 3 0.001560( 40) 0 7 H 6 -0.000000( 6) 1 -0.000054( 24) 2 -0.000056( 41) 0 8 C 5 0.000028( 7) 6 0.001458( 25) 1 0.000204( 42) 0 9 C 8 0.000413( 8) 5 -0.000623( 26) 6 -0.001118( 43) 0 10 H 9 0.000015( 9) 8 -0.000079( 27) 5 0.000106( 44) 0 11 H 9 -0.000042( 10) 8 0.000006( 28) 5 0.000093( 45) 0 12 H 8 -0.000004( 11) 5 -0.000047( 29) 6 -0.000105( 46) 0 13 H 4 -0.000006( 12) 5 -0.000056( 30) 6 0.000070( 47) 0 14 H 3 -0.000004( 13) 4 -0.000046( 31) 5 0.000063( 48) 0 15 H 2 -0.000001( 14) 1 0.000047( 32) 6 0.000011( 49) 0 16 H 1 -0.000000( 15) 2 -0.000049( 33) 3 -0.000064( 50) 0 17 H 8 -0.000038( 16) 2 0.000075( 34) 3 -0.000231( 51) 0 18 B 9 -0.000135( 17) 2 0.000448( 35) 3 0.003714( 52) 0 19 H 18 -0.000028( 18) 1 0.000242( 36) 2 0.000242( 53) 0 20 H 18 0.000088( 19) 19 0.000009( 37) 1 -0.000188( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003890144 RMS 0.000869846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.12769 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446902 -0.151457 -0.220022 2 6 0 -2.385309 -0.122139 1.170389 3 6 0 -1.145541 -0.074001 1.794687 4 6 0 0.025442 -0.054958 1.039274 5 6 0 -0.021549 -0.090254 -0.353430 6 6 0 -1.277536 -0.136698 -0.968276 7 1 0 -1.337346 -0.164419 -2.051611 8 6 0 1.207487 -0.050322 -1.243263 9 6 0 2.596115 -0.378445 -0.586942 10 1 0 3.155643 -1.033594 -1.254917 11 1 0 2.447472 -0.903698 0.356015 12 1 0 1.054819 -0.731488 -2.082906 13 1 0 0.978127 -0.004412 1.550887 14 1 0 -1.083493 -0.048082 2.876430 15 1 0 -3.294800 -0.137212 1.758949 16 1 0 -3.406705 -0.190180 -0.721958 17 1 0 1.232419 0.946743 -1.715444 18 5 0 3.169485 1.059777 -0.484248 19 1 0 3.820343 1.514472 -1.375906 20 1 0 2.862900 1.775717 0.420224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392083 0.000000 3 C 2.399706 1.388917 0.000000 4 C 2.776260 2.415248 1.393633 0.000000 5 C 2.429791 2.812544 2.424465 1.393943 0.000000 6 C 1.388352 2.408581 2.766825 2.394721 1.399177 7 H 2.141495 3.388406 3.852138 3.379754 2.149567 8 C 3.796289 4.328863 3.842713 2.570453 1.517869 9 C 5.061441 5.288525 4.445766 3.059017 2.643813 10 H 5.765213 6.116781 5.359206 4.002399 3.434693 11 H 4.985237 4.962844 3.958273 2.655830 2.694637 12 H 4.008594 4.773857 4.506618 3.356385 2.135611 13 H 3.858570 3.386936 2.138749 1.082549 2.152474 14 H 3.384905 2.147274 1.083831 2.145909 3.400220 15 H 2.153011 1.083422 2.150485 3.398338 3.895962 16 H 1.083818 2.151477 3.385241 3.860033 3.406623 17 H 4.120648 4.749579 4.360921 3.169964 2.121999 18 B 5.751583 5.915276 5.009835 3.667255 3.394463 19 H 6.587090 6.904508 6.102124 4.764188 4.287276 20 H 5.684885 5.631013 4.623657 3.433040 3.521425 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 C 2.501682 2.672567 0.000000 9 C 3.899876 4.202758 1.570577 0.000000 10 H 4.532070 4.645119 2.182263 1.090175 0.000000 11 H 4.027123 4.546211 2.196248 1.089565 1.764505 12 H 2.652556 2.458657 1.091923 2.176728 2.278222 13 H 3.384036 4.285441 2.803924 2.707047 3.697746 14 H 3.850619 4.935945 4.713859 5.063951 6.000794 15 H 3.392213 4.284009 5.412154 6.345414 7.176008 16 H 2.144037 2.459855 4.645652 6.007289 6.637756 17 H 2.834074 2.819819 1.103501 2.211178 2.798680 18 B 4.630532 4.926135 2.378626 1.551702 2.230767 19 H 5.374095 5.465986 3.048474 2.388375 2.636116 20 H 4.767439 5.245585 2.973550 2.392900 3.283904 11 12 13 14 15 11 H 0.000000 12 H 2.813801 0.000000 13 H 2.096524 3.706612 0.000000 14 H 4.421797 5.443752 2.451376 0.000000 15 H 5.960655 5.833712 4.280050 2.479231 0.000000 16 H 5.995208 4.695784 4.942376 4.285545 2.483994 17 H 3.031737 1.727145 3.411493 5.238171 5.808793 18 B 2.254457 3.199399 3.174323 5.532570 6.946344 19 H 3.275954 3.632122 4.353312 6.676193 7.948625 20 H 2.712189 3.977549 2.828362 4.993316 6.585495 16 17 18 19 20 16 H 0.000000 17 H 4.878635 0.000000 18 B 6.698147 2.298009 0.000000 19 H 7.454107 2.671133 1.193909 0.000000 20 H 6.669128 2.811894 1.193581 2.052080 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0206804 0.9974391 0.8511625 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0227391331 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000067 -0.000004 Rot= 1.000000 -0.000006 -0.000007 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397028169 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14935502D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 4.19D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.49D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.33D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000086765 -0.000220842 0.000126589 2 6 0.000073945 -0.000016649 0.000116794 3 6 0.000142452 0.000254101 -0.000043312 4 6 0.000052378 0.000288716 -0.000189510 5 6 -0.000101429 0.000053799 -0.000179285 6 6 -0.000177548 -0.000181775 -0.000014873 7 1 -0.000025736 -0.000031610 -0.000000018 8 6 -0.000194341 -0.000172284 -0.000338421 9 6 -0.000127723 0.000164337 -0.000332237 10 1 0.000007193 0.000052451 -0.000050183 11 1 -0.000009692 -0.000036553 -0.000056467 12 1 -0.000022793 -0.000055117 0.000007750 13 1 0.000009062 0.000039146 -0.000026485 14 1 0.000022729 0.000035654 -0.000004779 15 1 0.000012415 -0.000005443 0.000019168 16 1 -0.000011634 -0.000035733 0.000020823 17 1 -0.000022177 -0.000038152 -0.000069161 18 5 0.000343266 -0.000068358 0.000786561 19 1 0.000065019 0.000025685 0.000114411 20 1 0.000051378 -0.000051375 0.000112636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786561 RMS 0.000160823 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000363( 1) 3 C 2 0.000064( 2) 1 0.000536( 20) 4 C 3 -0.000290( 3) 2 -0.000501( 21) 1 0.003861( 38) 0 5 C 4 -0.000448( 4) 3 -0.000737( 22) 2 0.001520( 39) 0 6 C 1 0.000289( 5) 2 0.001086( 23) 3 0.001551( 40) 0 7 H 6 -0.000000( 6) 1 -0.000053( 24) 2 -0.000056( 41) 0 8 C 5 0.000004( 7) 6 0.001459( 25) 1 0.000205( 42) 0 9 C 8 0.000385( 8) 5 -0.000655( 26) 6 -0.001110( 43) 0 10 H 9 0.000015( 9) 8 -0.000079( 27) 5 0.000107( 44) 0 11 H 9 -0.000042( 10) 8 0.000008( 28) 5 0.000095( 45) 0 12 H 8 -0.000004( 11) 5 -0.000046( 29) 6 -0.000104( 46) 0 13 H 4 -0.000005( 12) 5 -0.000057( 30) 6 0.000069( 47) 0 14 H 3 -0.000004( 13) 4 -0.000046( 31) 5 0.000064( 48) 0 15 H 2 -0.000001( 14) 1 0.000047( 32) 6 0.000010( 49) 0 16 H 1 -0.000000( 15) 2 -0.000049( 33) 3 -0.000063( 50) 0 17 H 8 -0.000038( 16) 2 0.000074( 34) 3 -0.000228( 51) 0 18 B 9 -0.000135( 17) 2 0.000334( 35) 3 0.003686( 52) 0 19 H 18 -0.000031( 18) 1 0.000242( 36) 2 0.000247( 53) 0 20 H 18 0.000089( 19) 19 0.000016( 37) 1 -0.000187( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003861141 RMS 0.000864729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.16748 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447241 -0.152331 -0.219517 2 6 0 -2.385006 -0.122193 1.170854 3 6 0 -1.144964 -0.072980 1.794512 4 6 0 0.025658 -0.053809 1.038515 5 6 0 -0.021946 -0.090046 -0.354147 6 6 0 -1.278238 -0.137426 -0.968337 7 1 0 -1.338564 -0.165927 -2.051624 8 6 0 1.206716 -0.051011 -1.244609 9 6 0 2.595607 -0.377801 -0.588276 10 1 0 3.156032 -1.031122 -1.257365 11 1 0 2.447001 -0.905516 0.353391 12 1 0 1.053728 -0.734158 -2.082611 13 1 0 0.978577 -0.002560 1.549631 14 1 0 -1.082402 -0.046378 2.876210 15 1 0 -3.294205 -0.137449 1.759861 16 1 0 -3.407262 -0.191868 -0.720975 17 1 0 1.231369 0.944961 -1.718740 18 5 0 3.170927 1.059482 -0.480808 19 1 0 3.823375 1.515772 -1.370509 20 1 0 2.865258 1.773296 0.425662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392089 0.000000 3 C 2.399695 1.388912 0.000000 4 C 2.776253 2.415263 1.393648 0.000000 5 C 2.429827 2.812599 2.424499 1.393946 0.000000 6 C 1.388352 2.408590 2.766812 2.394701 1.399194 7 H 2.141487 3.388410 3.852128 3.379739 2.149575 8 C 3.796377 4.328972 3.842803 2.570518 1.517912 9 C 5.061337 5.288325 4.445499 3.058767 2.643711 10 H 5.765940 6.117639 5.360089 4.003180 3.435255 11 H 4.984888 4.962876 3.958807 2.656633 2.694680 12 H 4.008294 4.773303 4.505938 3.355775 2.135309 13 H 3.858567 3.386957 2.138773 1.082552 2.152457 14 H 3.384898 2.147269 1.083832 2.145921 3.400247 15 H 2.153023 1.083423 2.150487 3.398357 3.896018 16 H 1.083819 2.151482 3.385233 3.860026 3.406654 17 H 4.121151 4.750446 4.361892 3.170763 2.122299 18 B 5.753310 5.915466 5.008639 3.666126 3.395865 19 H 6.589991 6.905466 6.101302 4.763364 4.289305 20 H 5.687437 5.631470 4.622160 3.431796 3.523647 6 7 8 9 10 6 C 0.000000 7 H 1.085340 0.000000 8 C 2.501757 2.672626 0.000000 9 C 3.899859 4.202854 1.570536 0.000000 10 H 4.532657 4.645514 2.181883 1.090222 0.000000 11 H 4.026702 4.545503 2.195926 1.089634 1.764380 12 H 2.652500 2.459046 1.091944 2.176562 2.277916 13 H 3.384016 4.285425 2.803957 2.706702 3.698443 14 H 3.850608 4.935936 4.713941 5.063621 6.001707 15 H 3.392225 4.284012 5.412264 6.345187 7.176898 16 H 2.144037 2.459839 4.645731 6.007213 6.638440 17 H 2.834218 2.819476 1.103344 2.211062 2.796802 18 B 4.633070 4.929970 2.382166 1.551878 2.230221 19 H 5.377849 5.471531 3.052469 2.388498 2.635302 20 H 4.771021 5.250681 2.978030 2.393324 3.283579 11 12 13 14 15 11 H 0.000000 12 H 2.811526 0.000000 13 H 2.098234 3.705950 0.000000 14 H 4.422604 5.442977 2.451401 0.000000 15 H 5.960665 5.833110 4.280077 2.479234 0.000000 16 H 5.994660 4.695589 4.942375 4.285543 2.484006 17 H 3.032450 1.727252 3.412323 5.239261 5.809741 18 B 2.254146 3.203974 3.171280 5.530218 6.946307 19 H 3.275496 3.638712 4.350336 6.673949 7.949359 20 H 2.712230 3.982512 2.824276 4.990032 6.585591 16 17 18 19 20 16 H 0.000000 17 H 4.879017 0.000000 18 B 6.700457 2.303796 0.000000 19 H 7.457884 2.676861 1.193925 0.000000 20 H 6.672417 2.820318 1.193589 2.051960 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0190075 0.9974502 0.8509743 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9990490693 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000066 -0.000004 Rot= 1.000000 -0.000007 -0.000007 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397045607 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14731444D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.29D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 4.17D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.51D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.37D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000082491 -0.000216173 0.000125488 2 6 0.000077681 -0.000010366 0.000115425 3 6 0.000145817 0.000255433 -0.000044055 4 6 0.000056066 0.000284938 -0.000189505 5 6 -0.000097606 0.000050470 -0.000179079 6 6 -0.000172978 -0.000181990 -0.000015397 7 1 -0.000025288 -0.000031639 -0.000000044 8 6 -0.000190474 -0.000174092 -0.000336688 9 6 -0.000124769 0.000158490 -0.000332573 10 1 0.000007776 0.000053121 -0.000050703 11 1 -0.000009079 -0.000037647 -0.000057087 12 1 -0.000022379 -0.000054508 0.000007383 13 1 0.000009365 0.000038542 -0.000026480 14 1 0.000022951 0.000035798 -0.000004857 15 1 0.000012702 -0.000004522 0.000019014 16 1 -0.000011258 -0.000035076 0.000020713 17 1 -0.000021711 -0.000037970 -0.000068347 18 5 0.000316394 -0.000067374 0.000789057 19 1 0.000060722 0.000027240 0.000114266 20 1 0.000048558 -0.000052675 0.000113469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789057 RMS 0.000159544 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000366( 1) 3 C 2 0.000054( 2) 1 0.000489( 20) 4 C 3 -0.000306( 3) 2 -0.000570( 21) 1 0.003835( 38) 0 5 C 4 -0.000452( 4) 3 -0.000793( 22) 2 0.001512( 39) 0 6 C 1 0.000294( 5) 2 0.001081( 23) 3 0.001543( 40) 0 7 H 6 -0.000000( 6) 1 -0.000052( 24) 2 -0.000056( 41) 0 8 C 5 -0.000019( 7) 6 0.001460( 25) 1 0.000207( 42) 0 9 C 8 0.000358( 8) 5 -0.000685( 26) 6 -0.001104( 43) 0 10 H 9 0.000016( 9) 8 -0.000080( 27) 5 0.000109( 44) 0 11 H 9 -0.000042( 10) 8 0.000010( 28) 5 0.000097( 45) 0 12 H 8 -0.000004( 11) 5 -0.000045( 29) 6 -0.000103( 46) 0 13 H 4 -0.000005( 12) 5 -0.000057( 30) 6 0.000068( 47) 0 14 H 3 -0.000005( 13) 4 -0.000047( 31) 5 0.000064( 48) 0 15 H 2 -0.000001( 14) 1 0.000047( 32) 6 0.000008( 49) 0 16 H 1 -0.000001( 15) 2 -0.000048( 33) 3 -0.000062( 50) 0 17 H 8 -0.000038( 16) 2 0.000074( 34) 3 -0.000225( 51) 0 18 B 9 -0.000135( 17) 2 0.000225( 35) 3 0.003659( 52) 0 19 H 18 -0.000033( 18) 1 0.000242( 36) 2 0.000253( 53) 0 20 H 18 0.000089( 19) 19 0.000024( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003834955 RMS 0.000860681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.20727 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447564 -0.153193 -0.219014 2 6 0 -2.384687 -0.122222 1.171316 3 6 0 -1.144368 -0.071949 1.794333 4 6 0 0.025891 -0.052669 1.037752 5 6 0 -0.022331 -0.089850 -0.354867 6 6 0 -1.278926 -0.138160 -0.968400 7 1 0 -1.339770 -0.167446 -2.051640 8 6 0 1.205955 -0.051713 -1.245958 9 6 0 2.595107 -0.377176 -0.589620 10 1 0 3.156453 -1.028605 -1.259857 11 1 0 2.446556 -0.907398 0.350725 12 1 0 1.052649 -0.736817 -2.082329 13 1 0 0.979045 -0.000725 1.548366 14 1 0 -1.081294 -0.044657 2.875985 15 1 0 -3.293593 -0.137645 1.760771 16 1 0 -3.407804 -0.193536 -0.719990 17 1 0 1.230334 0.943175 -1.722020 18 5 0 3.172263 1.059189 -0.477336 19 1 0 3.826224 1.517154 -1.365084 20 1 0 2.867499 1.770800 0.431179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392096 0.000000 3 C 2.399685 1.388908 0.000000 4 C 2.776247 2.415277 1.393662 0.000000 5 C 2.429861 2.812651 2.424531 1.393950 0.000000 6 C 1.388352 2.408598 2.766800 2.394682 1.399209 7 H 2.141478 3.388413 3.852117 3.379725 2.149582 8 C 3.796461 4.329075 3.842889 2.570580 1.517954 9 C 5.061230 5.288123 4.445231 3.058515 2.643606 10 H 5.766690 6.118526 5.361002 4.003983 3.435832 11 H 4.984560 4.962940 3.959383 2.657477 2.694745 12 H 4.007999 4.772757 4.505269 3.355174 2.135011 13 H 3.858566 3.386978 2.138798 1.082556 2.152439 14 H 3.384892 2.147265 1.083833 2.145932 3.400273 15 H 2.153034 1.083423 2.150490 3.398375 3.896070 16 H 1.083820 2.151487 3.385225 3.860021 3.406683 17 H 4.121648 4.751299 4.362846 3.171550 2.122597 18 B 5.754916 5.915528 5.007321 3.664884 3.397164 19 H 6.592720 6.906250 6.100324 4.762404 4.291197 20 H 5.689850 5.631766 4.620497 3.430409 3.525763 6 7 8 9 10 6 C 0.000000 7 H 1.085342 0.000000 8 C 2.501829 2.672683 0.000000 9 C 3.899838 4.202945 1.570493 0.000000 10 H 4.533258 4.645916 2.181502 1.090269 0.000000 11 H 4.026292 4.544793 2.195605 1.089703 1.764262 12 H 2.652446 2.459430 1.091965 2.176396 2.277629 13 H 3.383996 4.285410 2.803985 2.706355 3.699157 14 H 3.850597 4.935927 4.714019 5.063291 6.002653 15 H 3.392235 4.284016 5.412369 6.344959 7.177820 16 H 2.144037 2.459824 4.645808 6.007135 6.639147 17 H 2.834363 2.819142 1.103192 2.210942 2.794896 18 B 4.635501 4.933711 2.385634 1.552051 2.229680 19 H 5.381447 5.476927 3.056361 2.388614 2.634493 20 H 4.774493 5.255692 2.982460 2.393747 3.283255 11 12 13 14 15 11 H 0.000000 12 H 2.809239 0.000000 13 H 2.099997 3.705293 0.000000 14 H 4.423458 5.442213 2.451428 0.000000 15 H 5.960709 5.832516 4.280105 2.479237 0.000000 16 H 5.994127 4.695398 4.942374 4.285540 2.484018 17 H 3.033165 1.727359 3.413139 5.240333 5.810673 18 B 2.253842 3.208490 3.168137 5.527747 6.946138 19 H 3.275048 3.645208 4.347250 6.671556 7.949913 20 H 2.712270 3.987423 2.820047 4.986575 6.585516 16 17 18 19 20 16 H 0.000000 17 H 4.879395 0.000000 18 B 6.702648 2.309499 0.000000 19 H 7.461485 2.682443 1.193940 0.000000 20 H 6.675570 2.828699 1.193595 2.051841 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0172898 0.9974840 0.8508023 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9766957932 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000030 -0.000065 -0.000004 Rot= 1.000000 -0.000008 -0.000008 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397062935 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14525319D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 4.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 4.15D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.54D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.50D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000078414 -0.000211519 0.000124467 2 6 0.000081288 -0.000004263 0.000114139 3 6 0.000149095 0.000256637 -0.000044794 4 6 0.000059628 0.000281163 -0.000189567 5 6 -0.000093955 0.000047203 -0.000178937 6 6 -0.000168646 -0.000182088 -0.000015901 7 1 -0.000024865 -0.000031653 -0.000000068 8 6 -0.000186800 -0.000176194 -0.000335134 9 6 -0.000121928 0.000153118 -0.000332817 10 1 0.000008346 0.000053807 -0.000051183 11 1 -0.000008472 -0.000038675 -0.000057687 12 1 -0.000021977 -0.000054006 0.000007065 13 1 0.000009657 0.000037935 -0.000026480 14 1 0.000023173 0.000035924 -0.000004935 15 1 0.000012981 -0.000003628 0.000018870 16 1 -0.000010902 -0.000034420 0.000020613 17 1 -0.000021279 -0.000037857 -0.000067628 18 5 0.000290621 -0.000066310 0.000791571 19 1 0.000056527 0.000028775 0.000114105 20 1 0.000045924 -0.000053947 0.000114301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791571 RMS 0.000158423 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000368( 1) 3 C 2 0.000044( 2) 1 0.000443( 20) 4 C 3 -0.000323( 3) 2 -0.000636( 21) 1 0.003811( 38) 0 5 C 4 -0.000457( 4) 3 -0.000846( 22) 2 0.001505( 39) 0 6 C 1 0.000299( 5) 2 0.001076( 23) 3 0.001537( 40) 0 7 H 6 -0.000000( 6) 1 -0.000051( 24) 2 -0.000056( 41) 0 8 C 5 -0.000040( 7) 6 0.001462( 25) 1 0.000208( 42) 0 9 C 8 0.000332( 8) 5 -0.000715( 26) 6 -0.001099( 43) 0 10 H 9 0.000016( 9) 8 -0.000080( 27) 5 0.000111( 44) 0 11 H 9 -0.000042( 10) 8 0.000012( 28) 5 0.000099( 45) 0 12 H 8 -0.000003( 11) 5 -0.000044( 29) 6 -0.000102( 46) 0 13 H 4 -0.000005( 12) 5 -0.000057( 30) 6 0.000067( 47) 0 14 H 3 -0.000005( 13) 4 -0.000047( 31) 5 0.000064( 48) 0 15 H 2 -0.000002( 14) 1 0.000047( 32) 6 0.000006( 49) 0 16 H 1 -0.000001( 15) 2 -0.000048( 33) 3 -0.000061( 50) 0 17 H 8 -0.000038( 16) 2 0.000074( 34) 3 -0.000222( 51) 0 18 B 9 -0.000135( 17) 2 0.000121( 35) 3 0.003634( 52) 0 19 H 18 -0.000036( 18) 1 0.000241( 36) 2 0.000258( 53) 0 20 H 18 0.000089( 19) 19 0.000030( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003811457 RMS 0.000857617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.24706 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447874 -0.154041 -0.218512 2 6 0 -2.384351 -0.122228 1.171776 3 6 0 -1.143757 -0.070907 1.794150 4 6 0 0.026139 -0.051537 1.036984 5 6 0 -0.022704 -0.089666 -0.355592 6 6 0 -1.279601 -0.138897 -0.968465 7 1 0 -1.340962 -0.168974 -2.051656 8 6 0 1.205205 -0.052429 -1.247307 9 6 0 2.594616 -0.376567 -0.590972 10 1 0 3.156907 -1.026043 -1.262387 11 1 0 2.446136 -0.909340 0.348020 12 1 0 1.051584 -0.739469 -2.082058 13 1 0 0.979529 0.001091 1.547095 14 1 0 -1.080169 -0.042922 2.875756 15 1 0 -3.292964 -0.137799 1.761680 16 1 0 -3.408333 -0.195181 -0.719005 17 1 0 1.229313 0.941382 -1.725286 18 5 0 3.173495 1.058900 -0.473834 19 1 0 3.828888 1.518616 -1.359638 20 1 0 2.869629 1.768232 0.436770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392102 0.000000 3 C 2.399675 1.388904 0.000000 4 C 2.776241 2.415290 1.393676 0.000000 5 C 2.429893 2.812701 2.424562 1.393953 0.000000 6 C 1.388352 2.408606 2.766789 2.394664 1.399224 7 H 2.141470 3.388416 3.852108 3.379712 2.149588 8 C 3.796542 4.329174 3.842971 2.570638 1.517994 9 C 5.061121 5.287918 4.444960 3.058260 2.643498 10 H 5.767463 6.119442 5.361942 4.004806 3.436424 11 H 4.984251 4.963035 3.959999 2.658360 2.694829 12 H 4.007710 4.772219 4.504608 3.354580 2.134719 13 H 3.858564 3.386998 2.138823 1.082560 2.152422 14 H 3.384886 2.147260 1.083835 2.145944 3.400297 15 H 2.153045 1.083424 2.150493 3.398392 3.896121 16 H 1.083821 2.151492 3.385218 3.860017 3.406712 17 H 4.122138 4.752136 4.363785 3.172325 2.122892 18 B 5.756405 5.915466 5.005884 3.663535 3.398363 19 H 6.595278 6.906864 6.099194 4.761311 4.292953 20 H 5.692131 5.631906 4.618677 3.428884 3.527776 6 7 8 9 10 6 C 0.000000 7 H 1.085344 0.000000 8 C 2.501898 2.672738 0.000000 9 C 3.899814 4.203031 1.570447 0.000000 10 H 4.533875 4.646325 2.181122 1.090316 0.000000 11 H 4.025895 4.544084 2.195285 1.089771 1.764151 12 H 2.652395 2.459810 1.091985 2.176231 2.277360 13 H 3.383978 4.285395 2.804011 2.706005 3.699887 14 H 3.850587 4.935919 4.714093 5.062960 6.003630 15 H 3.392245 4.284019 5.412469 6.344729 7.178774 16 H 2.144038 2.459810 4.645881 6.007053 6.639877 17 H 2.834507 2.818816 1.103043 2.210817 2.792965 18 B 4.637827 4.937359 2.389032 1.552221 2.229143 19 H 5.384889 5.482171 3.060149 2.388723 2.633687 20 H 4.777859 5.260618 2.986842 2.394169 3.282930 11 12 13 14 15 11 H 0.000000 12 H 2.806939 0.000000 13 H 2.101809 3.704641 0.000000 14 H 4.424359 5.441458 2.451455 0.000000 15 H 5.960786 5.831932 4.280132 2.479239 0.000000 16 H 5.993611 4.695213 4.942374 4.285538 2.484030 17 H 3.033880 1.727465 3.413944 5.241388 5.811588 18 B 2.253545 3.212945 3.164901 5.525162 6.945840 19 H 3.274611 3.651610 4.344057 6.669018 7.950291 20 H 2.712308 3.992285 2.815685 4.982954 6.585278 16 17 18 19 20 16 H 0.000000 17 H 4.879768 0.000000 18 B 6.704721 2.315121 0.000000 19 H 7.464910 2.687878 1.193955 0.000000 20 H 6.678593 2.837040 1.193601 2.051723 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0155285 0.9975400 0.8506460 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9556408806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000030 -0.000065 -0.000005 Rot= 1.000000 -0.000009 -0.000008 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397080168 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14638062D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 4.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 4.13D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.56D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.54D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000074529 -0.000206879 0.000123522 2 6 0.000084766 0.000001665 0.000112933 3 6 0.000152280 0.000257718 -0.000045526 4 6 0.000063062 0.000277389 -0.000189688 5 6 -0.000090472 0.000043995 -0.000178851 6 6 -0.000164544 -0.000182075 -0.000016385 7 1 -0.000024469 -0.000031651 -0.000000091 8 6 -0.000183315 -0.000178586 -0.000333747 9 6 -0.000119196 0.000148216 -0.000332978 10 1 0.000008903 0.000054506 -0.000051624 11 1 -0.000007869 -0.000039638 -0.000058268 12 1 -0.000021586 -0.000053610 0.000006795 13 1 0.000009941 0.000037327 -0.000026487 14 1 0.000023393 0.000036032 -0.000005011 15 1 0.000013252 -0.000002761 0.000018737 16 1 -0.000010564 -0.000033766 0.000020522 17 1 -0.000020881 -0.000037811 -0.000067001 18 5 0.000265925 -0.000065166 0.000794089 19 1 0.000052429 0.000030291 0.000113927 20 1 0.000043475 -0.000055195 0.000115133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794089 RMS 0.000157449 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000370( 1) 3 C 2 0.000035( 2) 1 0.000400( 20) 4 C 3 -0.000339( 3) 2 -0.000700( 21) 1 0.003791( 38) 0 5 C 4 -0.000461( 4) 3 -0.000898( 22) 2 0.001499( 39) 0 6 C 1 0.000304( 5) 2 0.001071( 23) 3 0.001532( 40) 0 7 H 6 -0.000000( 6) 1 -0.000050( 24) 2 -0.000056( 41) 0 8 C 5 -0.000061( 7) 6 0.001465( 25) 1 0.000210( 42) 0 9 C 8 0.000307( 8) 5 -0.000743( 26) 6 -0.001096( 43) 0 10 H 9 0.000016( 9) 8 -0.000080( 27) 5 0.000112( 44) 0 11 H 9 -0.000042( 10) 8 0.000013( 28) 5 0.000101( 45) 0 12 H 8 -0.000003( 11) 5 -0.000043( 29) 6 -0.000101( 46) 0 13 H 4 -0.000005( 12) 5 -0.000057( 30) 6 0.000066( 47) 0 14 H 3 -0.000005( 13) 4 -0.000048( 31) 5 0.000064( 48) 0 15 H 2 -0.000002( 14) 1 0.000047( 32) 6 0.000005( 49) 0 16 H 1 -0.000001( 15) 2 -0.000047( 33) 3 -0.000060( 50) 0 17 H 8 -0.000038( 16) 2 0.000074( 34) 3 -0.000219( 51) 0 18 B 9 -0.000135( 17) 2 0.000020( 35) 3 0.003610( 52) 0 19 H 18 -0.000038( 18) 1 0.000241( 36) 2 0.000263( 53) 0 20 H 18 0.000089( 19) 19 0.000037( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003790518 RMS 0.000855453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.28685 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448169 -0.154873 -0.218011 2 6 0 -2.384000 -0.122209 1.172234 3 6 0 -1.143130 -0.069856 1.793963 4 6 0 0.026402 -0.050416 1.036211 5 6 0 -0.023065 -0.089494 -0.356319 6 6 0 -1.280263 -0.139638 -0.968533 7 1 0 -1.342141 -0.170508 -2.051674 8 6 0 1.204465 -0.053157 -1.248658 9 6 0 2.594133 -0.375974 -0.592331 10 1 0 3.157391 -1.023437 -1.264953 11 1 0 2.445742 -0.911339 0.345278 12 1 0 1.050534 -0.742114 -2.081797 13 1 0 0.980029 0.002886 1.545816 14 1 0 -1.079028 -0.041173 2.875522 15 1 0 -3.292319 -0.137912 1.762587 16 1 0 -3.408848 -0.196802 -0.718020 17 1 0 1.228306 0.939582 -1.728538 18 5 0 3.174625 1.058615 -0.470305 19 1 0 3.831369 1.520158 -1.354176 20 1 0 2.871653 1.765594 0.442430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392108 0.000000 3 C 2.399666 1.388901 0.000000 4 C 2.776236 2.415304 1.393690 0.000000 5 C 2.429925 2.812749 2.424592 1.393956 0.000000 6 C 1.388351 2.408613 2.766778 2.394647 1.399238 7 H 2.141463 3.388419 3.852099 3.379700 2.149594 8 C 3.796619 4.329268 3.843049 2.570694 1.518031 9 C 5.061009 5.287711 4.444688 3.058003 2.643388 10 H 5.768258 6.120384 5.362907 4.005649 3.437029 11 H 4.983964 4.963163 3.960655 2.659282 2.694935 12 H 4.007427 4.771689 4.503955 3.353992 2.134432 13 H 3.858564 3.387019 2.138848 1.082563 2.152405 14 H 3.384881 2.147256 1.083836 2.145955 3.400322 15 H 2.153055 1.083424 2.150495 3.398410 3.896169 16 H 1.083822 2.151496 3.385211 3.860013 3.406739 17 H 4.122620 4.752960 4.364710 3.173091 2.123184 18 B 5.757778 5.915284 5.004334 3.662082 3.399465 19 H 6.597666 6.907310 6.097915 4.760087 4.294573 20 H 5.694285 5.631900 4.616709 3.427233 3.529695 6 7 8 9 10 6 C 0.000000 7 H 1.085347 0.000000 8 C 2.501964 2.672791 0.000000 9 C 3.899786 4.203113 1.570399 0.000000 10 H 4.534506 4.646742 2.180740 1.090361 0.000000 11 H 4.025511 4.543377 2.194966 1.089838 1.764045 12 H 2.652347 2.460190 1.092006 2.176067 2.277109 13 H 3.383960 4.285379 2.804033 2.705650 3.700631 14 H 3.850577 4.935911 4.714164 5.062629 6.004634 15 H 3.392254 4.284022 5.412564 6.344496 7.179758 16 H 2.144038 2.459797 4.645952 6.006969 6.640629 17 H 2.834651 2.818496 1.102898 2.210687 2.791008 18 B 4.640050 4.940915 2.392362 1.552388 2.228610 19 H 5.388175 5.487264 3.063834 2.388824 2.632885 20 H 4.781123 5.265464 2.991179 2.394591 3.282606 11 12 13 14 15 11 H 0.000000 12 H 2.804628 0.000000 13 H 2.103667 3.703994 0.000000 14 H 4.425305 5.440713 2.451484 0.000000 15 H 5.960898 5.831356 4.280160 2.479242 0.000000 16 H 5.993112 4.695033 4.942375 4.285536 2.484041 17 H 3.034596 1.727570 3.414739 5.242427 5.812487 18 B 2.253256 3.217343 3.161576 5.522468 6.945419 19 H 3.274185 3.657917 4.340762 6.666341 7.950494 20 H 2.712344 3.997099 2.811200 4.979179 6.584885 16 17 18 19 20 16 H 0.000000 17 H 4.880135 0.000000 18 B 6.706679 2.320663 0.000000 19 H 7.468159 2.693168 1.193970 0.000000 20 H 6.681492 2.845345 1.193607 2.051606 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0137249 0.9976174 0.8505048 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9358416893 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000064 -0.000005 Rot= 1.000000 -0.000010 -0.000008 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397097322 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14762719D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 4.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 4.13D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.58D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.58D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000070832 -0.000202251 0.000122647 2 6 0.000088112 0.000007426 0.000111800 3 6 0.000155369 0.000258677 -0.000046250 4 6 0.000066369 0.000273612 -0.000189860 5 6 -0.000087150 0.000040840 -0.000178814 6 6 -0.000160664 -0.000181954 -0.000016849 7 1 -0.000024096 -0.000031635 -0.000000113 8 6 -0.000180013 -0.000181261 -0.000332515 9 6 -0.000116564 0.000143779 -0.000333063 10 1 0.000009449 0.000055219 -0.000052029 11 1 -0.000007268 -0.000040536 -0.000058828 12 1 -0.000021207 -0.000053314 0.000006574 13 1 0.000010215 0.000036715 -0.000026497 14 1 0.000023610 0.000036122 -0.000005087 15 1 0.000013514 -0.000001920 0.000018613 16 1 -0.000010245 -0.000033112 0.000020440 17 1 -0.000020517 -0.000037831 -0.000066461 18 5 0.000242285 -0.000063946 0.000796598 19 1 0.000048423 0.000031790 0.000113729 20 1 0.000041212 -0.000056421 0.000115966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796598 RMS 0.000156611 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000373( 1) 3 C 2 0.000027( 2) 1 0.000358( 20) 4 C 3 -0.000354( 3) 2 -0.000761( 21) 1 0.003772( 38) 0 5 C 4 -0.000465( 4) 3 -0.000948( 22) 2 0.001494( 39) 0 6 C 1 0.000309( 5) 2 0.001068( 23) 3 0.001529( 40) 0 7 H 6 -0.000000( 6) 1 -0.000049( 24) 2 -0.000056( 41) 0 8 C 5 -0.000082( 7) 6 0.001467( 25) 1 0.000210( 42) 0 9 C 8 0.000284( 8) 5 -0.000771( 26) 6 -0.001094( 43) 0 10 H 9 0.000017( 9) 8 -0.000080( 27) 5 0.000114( 44) 0 11 H 9 -0.000043( 10) 8 0.000015( 28) 5 0.000102( 45) 0 12 H 8 -0.000003( 11) 5 -0.000042( 29) 6 -0.000100( 46) 0 13 H 4 -0.000004( 12) 5 -0.000058( 30) 6 0.000065( 47) 0 14 H 3 -0.000005( 13) 4 -0.000048( 31) 5 0.000064( 48) 0 15 H 2 -0.000002( 14) 1 0.000047( 32) 6 0.000003( 49) 0 16 H 1 -0.000001( 15) 2 -0.000047( 33) 3 -0.000059( 50) 0 17 H 8 -0.000038( 16) 2 0.000074( 34) 3 -0.000217( 51) 0 18 B 9 -0.000134( 17) 2 -0.000076( 35) 3 0.003588( 52) 0 19 H 18 -0.000040( 18) 1 0.000240( 36) 2 0.000269( 53) 0 20 H 18 0.000090( 19) 19 0.000043( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003772011 RMS 0.000854105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.32664 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448451 -0.155690 -0.217512 2 6 0 -2.383634 -0.122167 1.172688 3 6 0 -1.142489 -0.068797 1.793773 4 6 0 0.026679 -0.049306 1.035435 5 6 0 -0.023414 -0.089334 -0.357049 6 6 0 -1.280912 -0.140381 -0.968602 7 1 0 -1.343307 -0.172047 -2.051693 8 6 0 1.203736 -0.053900 -1.250009 9 6 0 2.593659 -0.375396 -0.593696 10 1 0 3.157906 -1.020789 -1.267551 11 1 0 2.445376 -0.913389 0.342503 12 1 0 1.049497 -0.744757 -2.081543 13 1 0 0.980543 0.004657 1.544533 14 1 0 -1.077872 -0.039413 2.875283 15 1 0 -3.291659 -0.137986 1.763492 16 1 0 -3.409350 -0.198398 -0.717034 17 1 0 1.227313 0.937772 -1.731779 18 5 0 3.175656 1.058334 -0.466751 19 1 0 3.833668 1.521778 -1.348703 20 1 0 2.873579 1.762890 0.448157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392114 0.000000 3 C 2.399657 1.388897 0.000000 4 C 2.776232 2.415317 1.393703 0.000000 5 C 2.429954 2.812794 2.424621 1.393960 0.000000 6 C 1.388351 2.408620 2.766768 2.394631 1.399252 7 H 2.141455 3.388422 3.852090 3.379688 2.149600 8 C 3.796693 4.329358 3.843124 2.570747 1.518068 9 C 5.060895 5.287502 4.444413 3.057742 2.643275 10 H 5.769074 6.121352 5.363897 4.006508 3.437647 11 H 4.983699 4.963323 3.961350 2.660242 2.695062 12 H 4.007150 4.771166 4.503309 3.353410 2.134150 13 H 3.858564 3.387040 2.138874 1.082566 2.152389 14 H 3.384876 2.147252 1.083837 2.145966 3.400345 15 H 2.153065 1.083425 2.150497 3.398426 3.896215 16 H 1.083823 2.151501 3.385204 3.860009 3.406765 17 H 4.123093 4.753770 4.365622 3.173849 2.123475 18 B 5.759041 5.914985 5.002676 3.660531 3.400474 19 H 6.599887 6.907590 6.096492 4.758737 4.296060 20 H 5.696321 5.631756 4.614603 3.425462 3.531523 6 7 8 9 10 6 C 0.000000 7 H 1.085349 0.000000 8 C 2.502028 2.672842 0.000000 9 C 3.899755 4.203191 1.570348 0.000000 10 H 4.535151 4.647167 2.180358 1.090407 0.000000 11 H 4.025141 4.542673 2.194649 1.089904 1.763946 12 H 2.652303 2.460569 1.092026 2.175903 2.276876 13 H 3.383942 4.285364 2.804052 2.705292 3.701386 14 H 3.850568 4.935903 4.714232 5.062296 6.005663 15 H 3.392263 4.284025 5.412655 6.344263 7.180770 16 H 2.144038 2.459784 4.646020 6.006884 6.641404 17 H 2.834792 2.818179 1.102757 2.210553 2.789025 18 B 4.642173 4.944381 2.395626 1.552552 2.228082 19 H 5.391305 5.492204 3.067416 2.388918 2.632088 20 H 4.784292 5.270234 2.995475 2.395012 3.282281 11 12 13 14 15 11 H 0.000000 12 H 2.802304 0.000000 13 H 2.105568 3.703350 0.000000 14 H 4.426295 5.439975 2.451513 0.000000 15 H 5.961043 5.830789 4.280188 2.479244 0.000000 16 H 5.992632 4.694860 4.942376 4.285534 2.484051 17 H 3.035312 1.727674 3.415526 5.243452 5.813371 18 B 2.252974 3.221683 3.158167 5.519669 6.944878 19 H 3.273770 3.664129 4.337371 6.663528 7.950526 20 H 2.712377 4.001869 2.806600 4.975259 6.584345 16 17 18 19 20 16 H 0.000000 17 H 4.880494 0.000000 18 B 6.708525 2.326128 0.000000 19 H 7.471232 2.698314 1.193984 0.000000 20 H 6.684274 2.853618 1.193611 2.051490 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0118802 0.9977155 0.8503784 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9172521345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000064 -0.000005 Rot= 1.000000 -0.000011 -0.000008 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397114412 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14885809D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 5.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 4.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 4.13D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.60D-12 2.59D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.61D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000067318 -0.000197634 0.000121836 2 6 0.000091326 0.000013025 0.000110738 3 6 0.000158357 0.000259518 -0.000046965 4 6 0.000069550 0.000269830 -0.000190076 5 6 -0.000083986 0.000037733 -0.000178819 6 6 -0.000156997 -0.000181729 -0.000017291 7 1 -0.000023747 -0.000031606 -0.000000133 8 6 -0.000176889 -0.000184215 -0.000331427 9 6 -0.000114028 0.000139799 -0.000333079 10 1 0.000009983 0.000055947 -0.000052399 11 1 -0.000006668 -0.000041371 -0.000059369 12 1 -0.000020838 -0.000053116 0.000006400 13 1 0.000010480 0.000036102 -0.000026512 14 1 0.000023825 0.000036196 -0.000005161 15 1 0.000013767 -0.000001103 0.000018497 16 1 -0.000009944 -0.000032459 0.000020366 17 1 -0.000020186 -0.000037915 -0.000066005 18 5 0.000219671 -0.000062649 0.000799087 19 1 0.000044505 0.000033272 0.000113510 20 1 0.000039136 -0.000057626 0.000116803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799087 RMS 0.000155897 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000375( 1) 3 C 2 0.000018( 2) 1 0.000318( 20) 4 C 3 -0.000368( 3) 2 -0.000820( 21) 1 0.003756( 38) 0 5 C 4 -0.000470( 4) 3 -0.000996( 22) 2 0.001491( 39) 0 6 C 1 0.000314( 5) 2 0.001064( 23) 3 0.001527( 40) 0 7 H 6 -0.000000( 6) 1 -0.000049( 24) 2 -0.000056( 41) 0 8 C 5 -0.000101( 7) 6 0.001470( 25) 1 0.000211( 42) 0 9 C 8 0.000261( 8) 5 -0.000797( 26) 6 -0.001093( 43) 0 10 H 9 0.000017( 9) 8 -0.000080( 27) 5 0.000116( 44) 0 11 H 9 -0.000043( 10) 8 0.000017( 28) 5 0.000104( 45) 0 12 H 8 -0.000003( 11) 5 -0.000042( 29) 6 -0.000100( 46) 0 13 H 4 -0.000004( 12) 5 -0.000058( 30) 6 0.000064( 47) 0 14 H 3 -0.000005( 13) 4 -0.000049( 31) 5 0.000065( 48) 0 15 H 2 -0.000003( 14) 1 0.000047( 32) 6 0.000002( 49) 0 16 H 1 -0.000002( 15) 2 -0.000046( 33) 3 -0.000057( 50) 0 17 H 8 -0.000038( 16) 2 0.000074( 34) 3 -0.000215( 51) 0 18 B 9 -0.000133( 17) 2 -0.000169( 35) 3 0.003566( 52) 0 19 H 18 -0.000042( 18) 1 0.000238( 36) 2 0.000274( 53) 0 20 H 18 0.000090( 19) 19 0.000049( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003755813 RMS 0.000853493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.36643 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448719 -0.156491 -0.217014 2 6 0 -2.383254 -0.122103 1.173140 3 6 0 -1.141833 -0.067732 1.793579 4 6 0 0.026970 -0.048208 1.034656 5 6 0 -0.023751 -0.089186 -0.357781 6 6 0 -1.281548 -0.141125 -0.968674 7 1 0 -1.344461 -0.173589 -2.051713 8 6 0 1.203017 -0.054659 -1.251360 9 6 0 2.593193 -0.374831 -0.595064 10 1 0 3.158450 -1.018100 -1.270176 11 1 0 2.445037 -0.915486 0.339696 12 1 0 1.048475 -0.747400 -2.081295 13 1 0 0.981072 0.006405 1.543244 14 1 0 -1.076703 -0.037646 2.875040 15 1 0 -3.290985 -0.138021 1.764394 16 1 0 -3.409838 -0.199966 -0.716049 17 1 0 1.226331 0.935951 -1.735009 18 5 0 3.176591 1.058058 -0.463177 19 1 0 3.835784 1.523474 -1.343225 20 1 0 2.875413 1.760122 0.453946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392120 0.000000 3 C 2.399649 1.388894 0.000000 4 C 2.776228 2.415330 1.393717 0.000000 5 C 2.429983 2.812838 2.424648 1.393963 0.000000 6 C 1.388350 2.408627 2.766758 2.394616 1.399265 7 H 2.141448 3.388425 3.852082 3.379677 2.149605 8 C 3.796764 4.329444 3.843194 2.570797 1.518102 9 C 5.060778 5.287291 4.444137 3.057478 2.643160 10 H 5.769911 6.122343 5.364908 4.007382 3.438277 11 H 4.983457 4.963514 3.962082 2.661238 2.695210 12 H 4.006880 4.770650 4.502671 3.352833 2.133873 13 H 3.858564 3.387061 2.138899 1.082569 2.152372 14 H 3.384871 2.147247 1.083838 2.145977 3.400367 15 H 2.153075 1.083425 2.150499 3.398442 3.896259 16 H 1.083825 2.151505 3.385198 3.860007 3.406790 17 H 4.123558 4.754568 4.366522 3.174600 2.123763 18 B 5.760195 5.914574 5.000914 3.658885 3.401392 19 H 6.601940 6.907709 6.094928 4.757265 4.297416 20 H 5.698244 5.631482 4.612367 3.423581 3.533270 6 7 8 9 10 6 C 0.000000 7 H 1.085351 0.000000 8 C 2.502089 2.672892 0.000000 9 C 3.899721 4.203266 1.570295 0.000000 10 H 4.535811 4.647602 2.179976 1.090452 0.000000 11 H 4.024786 4.541975 2.194333 1.089970 1.763853 12 H 2.652264 2.460950 1.092046 2.175739 2.276661 13 H 3.383925 4.285349 2.804069 2.704929 3.702151 14 H 3.850559 4.935896 4.714296 5.061962 6.006716 15 H 3.392271 4.284028 5.412742 6.344027 7.181809 16 H 2.144038 2.459773 4.646085 6.006797 6.642200 17 H 2.834929 2.817863 1.102618 2.210415 2.787018 18 B 4.644198 4.947758 2.398827 1.552714 2.227557 19 H 5.394282 5.496991 3.070897 2.389004 2.631295 20 H 4.787371 5.274931 2.999735 2.395432 3.281954 11 12 13 14 15 11 H 0.000000 12 H 2.799969 0.000000 13 H 2.107511 3.702708 0.000000 14 H 4.427327 5.439245 2.451542 0.000000 15 H 5.961222 5.830230 4.280215 2.479245 0.000000 16 H 5.992172 4.694693 4.942377 4.285533 2.484061 17 H 3.036027 1.727778 3.416307 5.244465 5.814240 18 B 2.252699 3.225967 3.154680 5.516772 6.944222 19 H 3.273366 3.670246 4.333888 6.660584 7.950390 20 H 2.712408 4.006596 2.801896 4.971205 6.583668 16 17 18 19 20 16 H 0.000000 17 H 4.880846 0.000000 18 B 6.710263 2.331519 0.000000 19 H 7.474132 2.703317 1.193998 0.000000 20 H 6.686944 2.861862 1.193615 2.051375 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0099958 0.9978335 0.8502661 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8998234771 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000063 -0.000006 Rot= 1.000000 -0.000012 -0.000008 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397131450 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15007662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-02 5.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 4.12D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.62D-12 2.59D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.65D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000063981 -0.000193026 0.000121085 2 6 0.000094410 0.000018471 0.000109741 3 6 0.000161245 0.000260245 -0.000047669 4 6 0.000072605 0.000266041 -0.000190329 5 6 -0.000080974 0.000034672 -0.000178861 6 6 -0.000153535 -0.000181404 -0.000017712 7 1 -0.000023419 -0.000031562 -0.000000152 8 6 -0.000173934 -0.000187442 -0.000330471 9 6 -0.000111581 0.000136265 -0.000333032 10 1 0.000010505 0.000056688 -0.000052738 11 1 -0.000006066 -0.000042146 -0.000059892 12 1 -0.000020480 -0.000053012 0.000006274 13 1 0.000010736 0.000035485 -0.000026531 14 1 0.000024036 0.000036254 -0.000005235 15 1 0.000014010 -0.000000309 0.000018390 16 1 -0.000009660 -0.000031806 0.000020299 17 1 -0.000019886 -0.000038061 -0.000065630 18 5 0.000198054 -0.000061278 0.000801549 19 1 0.000040668 0.000034740 0.000113268 20 1 0.000037246 -0.000058816 0.000117645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801549 RMS 0.000155296 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000377( 1) 3 C 2 0.000010( 2) 1 0.000280( 20) 4 C 3 -0.000382( 3) 2 -0.000876( 21) 1 0.003742( 38) 0 5 C 4 -0.000474( 4) 3 -0.001042( 22) 2 0.001489( 39) 0 6 C 1 0.000319( 5) 2 0.001061( 23) 3 0.001526( 40) 0 7 H 6 0.000000( 6) 1 -0.000048( 24) 2 -0.000056( 41) 0 8 C 5 -0.000119( 7) 6 0.001474( 25) 1 0.000212( 42) 0 9 C 8 0.000239( 8) 5 -0.000821( 26) 6 -0.001094( 43) 0 10 H 9 0.000017( 9) 8 -0.000080( 27) 5 0.000117( 44) 0 11 H 9 -0.000043( 10) 8 0.000018( 28) 5 0.000105( 45) 0 12 H 8 -0.000003( 11) 5 -0.000041( 29) 6 -0.000100( 46) 0 13 H 4 -0.000004( 12) 5 -0.000058( 30) 6 0.000063( 47) 0 14 H 3 -0.000005( 13) 4 -0.000049( 31) 5 0.000065( 48) 0 15 H 2 -0.000003( 14) 1 0.000047( 32) 6 0.000000( 49) 0 16 H 1 -0.000002( 15) 2 -0.000046( 33) 3 -0.000056( 50) 0 17 H 8 -0.000038( 16) 2 0.000075( 34) 3 -0.000214( 51) 0 18 B 9 -0.000133( 17) 2 -0.000257( 35) 3 0.003546( 52) 0 19 H 18 -0.000044( 18) 1 0.000237( 36) 2 0.000279( 53) 0 20 H 18 0.000090( 19) 19 0.000054( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003741809 RMS 0.000853542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.40622 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448975 -0.157274 -0.216518 2 6 0 -2.382860 -0.122016 1.173589 3 6 0 -1.141164 -0.066662 1.793382 4 6 0 0.027274 -0.047123 1.033874 5 6 0 -0.024077 -0.089050 -0.358516 6 6 0 -1.282173 -0.141870 -0.968747 7 1 0 -1.345601 -0.175132 -2.051734 8 6 0 1.202307 -0.055432 -1.252711 9 6 0 2.592737 -0.374278 -0.596436 10 1 0 3.159023 -1.015370 -1.272827 11 1 0 2.444725 -0.917627 0.336860 12 1 0 1.047469 -0.750046 -2.081050 13 1 0 0.981615 0.008126 1.541952 14 1 0 -1.075520 -0.035871 2.874793 15 1 0 -3.290298 -0.138017 1.765292 16 1 0 -3.410315 -0.201507 -0.715064 17 1 0 1.225362 0.934117 -1.738231 18 5 0 3.177435 1.057788 -0.459583 19 1 0 3.837721 1.525245 -1.337747 20 1 0 2.877163 1.757291 0.459795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392125 0.000000 3 C 2.399641 1.388890 0.000000 4 C 2.776225 2.415342 1.393729 0.000000 5 C 2.430010 2.812879 2.424675 1.393967 0.000000 6 C 1.388349 2.408633 2.766748 2.394602 1.399277 7 H 2.141441 3.388427 3.852074 3.379667 2.149610 8 C 3.796831 4.329525 3.843262 2.570844 1.518135 9 C 5.060661 5.287078 4.443858 3.057211 2.643043 10 H 5.770768 6.123358 5.365939 4.008270 3.438919 11 H 4.983239 4.963738 3.962853 2.662269 2.695379 12 H 4.006616 4.770142 4.502038 3.352260 2.133600 13 H 3.858565 3.387081 2.138925 1.082572 2.152355 14 H 3.384867 2.147243 1.083839 2.145988 3.400389 15 H 2.153084 1.083426 2.150501 3.398458 3.896301 16 H 1.083826 2.151509 3.385192 3.860004 3.406814 17 H 4.124014 4.755353 4.367412 3.175344 2.124049 18 B 5.761245 5.914057 4.999053 3.657151 3.402224 19 H 6.603829 6.907670 6.093228 4.755673 4.298642 20 H 5.700062 5.631087 4.610012 3.421600 3.534940 6 7 8 9 10 6 C 0.000000 7 H 1.085352 0.000000 8 C 2.502148 2.672939 0.000000 9 C 3.899686 4.203338 1.570240 0.000000 10 H 4.536484 4.648046 2.179592 1.090497 0.000000 11 H 4.024447 4.541283 2.194018 1.090035 1.763765 12 H 2.652230 2.461334 1.092066 2.175576 2.276463 13 H 3.383909 4.285335 2.804083 2.704561 3.702922 14 H 3.850551 4.935890 4.714358 5.061626 6.007789 15 H 3.392279 4.284030 5.412824 6.343790 7.182873 16 H 2.144038 2.459761 4.646147 6.006709 6.643017 17 H 2.835063 2.817546 1.102483 2.210273 2.784986 18 B 4.646130 4.951049 2.401965 1.552873 2.227035 19 H 5.397104 5.501625 3.074276 2.389082 2.630507 20 H 4.790367 5.279561 3.003961 2.395853 3.281627 11 12 13 14 15 11 H 0.000000 12 H 2.797623 0.000000 13 H 2.109492 3.702067 0.000000 14 H 4.428400 5.438521 2.451572 0.000000 15 H 5.961435 5.829678 4.280243 2.479247 0.000000 16 H 5.991733 4.694533 4.942379 4.285531 2.484070 17 H 3.036742 1.727882 3.417085 5.245467 5.815095 18 B 2.252431 3.230197 3.151120 5.513781 6.943456 19 H 3.272975 3.676269 4.330318 6.657515 7.950090 20 H 2.712435 4.011285 2.797096 4.967027 6.582864 16 17 18 19 20 16 H 0.000000 17 H 4.881189 0.000000 18 B 6.711895 2.336840 0.000000 19 H 7.476859 2.708180 1.194012 0.000000 20 H 6.689511 2.870083 1.193618 2.051261 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0080728 0.9979706 0.8501673 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8835050788 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000063 -0.000006 Rot= 1.000000 -0.000012 -0.000008 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397148448 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15128586D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 4.12D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.64D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.68D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000060814 -0.000188424 0.000120389 2 6 0.000097366 0.000023770 0.000108804 3 6 0.000164031 0.000260861 -0.000048360 4 6 0.000075537 0.000262243 -0.000190615 5 6 -0.000078109 0.000031650 -0.000178933 6 6 -0.000150269 -0.000180986 -0.000018113 7 1 -0.000023113 -0.000031506 -0.000000170 8 6 -0.000171144 -0.000190936 -0.000329637 9 6 -0.000109216 0.000133166 -0.000332929 10 1 0.000011017 0.000057444 -0.000053046 11 1 -0.000005462 -0.000042861 -0.000060396 12 1 -0.000020130 -0.000052997 0.000006193 13 1 0.000010983 0.000034867 -0.000026553 14 1 0.000024243 0.000036297 -0.000005306 15 1 0.000014245 0.000000462 0.000018290 16 1 -0.000009391 -0.000031152 0.000020239 17 1 -0.000019618 -0.000038268 -0.000065330 18 5 0.000177400 -0.000059832 0.000803979 19 1 0.000036905 0.000036196 0.000113002 20 1 0.000035541 -0.000059992 0.000118495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803979 RMS 0.000154800 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000379( 1) 3 C 2 0.000003( 2) 1 0.000243( 20) 4 C 3 -0.000396( 3) 2 -0.000930( 21) 1 0.003730( 38) 0 5 C 4 -0.000478( 4) 3 -0.001086( 22) 2 0.001487( 39) 0 6 C 1 0.000323( 5) 2 0.001058( 23) 3 0.001526( 40) 0 7 H 6 0.000000( 6) 1 -0.000047( 24) 2 -0.000056( 41) 0 8 C 5 -0.000137( 7) 6 0.001477( 25) 1 0.000212( 42) 0 9 C 8 0.000218( 8) 5 -0.000845( 26) 6 -0.001095( 43) 0 10 H 9 0.000017( 9) 8 -0.000080( 27) 5 0.000119( 44) 0 11 H 9 -0.000043( 10) 8 0.000020( 28) 5 0.000106( 45) 0 12 H 8 -0.000003( 11) 5 -0.000040( 29) 6 -0.000100( 46) 0 13 H 4 -0.000004( 12) 5 -0.000059( 30) 6 0.000062( 47) 0 14 H 3 -0.000005( 13) 4 -0.000049( 31) 5 0.000065( 48) 0 15 H 2 -0.000003( 14) 1 0.000047( 32) 6 -0.000001( 49) 0 16 H 1 -0.000002( 15) 2 -0.000045( 33) 3 -0.000055( 50) 0 17 H 8 -0.000038( 16) 2 0.000075( 34) 3 -0.000212( 51) 0 18 B 9 -0.000132( 17) 2 -0.000342( 35) 3 0.003527( 52) 0 19 H 18 -0.000046( 18) 1 0.000235( 36) 2 0.000285( 53) 0 20 H 18 0.000091( 19) 19 0.000059( 37) 1 -0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003729896 RMS 0.000854183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.44601 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449219 -0.158040 -0.216025 2 6 0 -2.382454 -0.121908 1.174035 3 6 0 -1.140483 -0.065587 1.793181 4 6 0 0.027590 -0.046052 1.033089 5 6 0 -0.024392 -0.088927 -0.359252 6 6 0 -1.282785 -0.142613 -0.968823 7 1 0 -1.346728 -0.176674 -2.051756 8 6 0 1.201608 -0.056222 -1.254060 9 6 0 2.592289 -0.373736 -0.597810 10 1 0 3.159624 -1.012600 -1.275500 11 1 0 2.444443 -0.919806 0.333998 12 1 0 1.046477 -0.752697 -2.080807 13 1 0 0.982170 0.009819 1.540655 14 1 0 -1.074326 -0.034092 2.874542 15 1 0 -3.289598 -0.137976 1.766188 16 1 0 -3.410779 -0.203018 -0.714081 17 1 0 1.224403 0.932269 -1.741445 18 5 0 3.178189 1.057523 -0.455972 19 1 0 3.839478 1.527089 -1.332272 20 1 0 2.878836 1.754401 0.465699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392131 0.000000 3 C 2.399635 1.388887 0.000000 4 C 2.776222 2.415354 1.393742 0.000000 5 C 2.430036 2.812919 2.424700 1.393970 0.000000 6 C 1.388348 2.408639 2.766740 2.394589 1.399289 7 H 2.141434 3.388430 3.852067 3.379658 2.149615 8 C 3.796896 4.329603 3.843327 2.570890 1.518166 9 C 5.060541 5.286863 4.443577 3.056941 2.642923 10 H 5.771645 6.124393 5.366988 4.009169 3.439570 11 H 4.983045 4.963994 3.963660 2.663335 2.695570 12 H 4.006360 4.769640 4.501411 3.351690 2.133332 13 H 3.858566 3.387102 2.138951 1.082574 2.152339 14 H 3.384863 2.147239 1.083840 2.145999 3.400410 15 H 2.153093 1.083427 2.150503 3.398473 3.896341 16 H 1.083827 2.151514 3.385187 3.860003 3.406837 17 H 4.124461 4.756126 4.368293 3.176085 2.124333 18 B 5.762194 5.913437 4.997098 3.655332 3.402973 19 H 6.605556 6.907475 6.091395 4.753966 4.299740 20 H 5.701784 5.630582 4.607547 3.419527 3.536542 6 7 8 9 10 6 C 0.000000 7 H 1.085354 0.000000 8 C 2.502205 2.672985 0.000000 9 C 3.899649 4.203409 1.570182 0.000000 10 H 4.537171 4.648501 2.179207 1.090542 0.000000 11 H 4.024126 4.540600 2.193705 1.090099 1.763683 12 H 2.652201 2.461723 1.092086 2.175414 2.276282 13 H 3.383893 4.285320 2.804095 2.704188 3.703698 14 H 3.850543 4.935884 4.714417 5.061289 6.008882 15 H 3.392286 4.284033 5.412903 6.343553 7.183961 16 H 2.144038 2.459751 4.646207 6.006620 6.643855 17 H 2.835191 2.817227 1.102351 2.210127 2.782930 18 B 4.647970 4.954255 2.405045 1.553029 2.226517 19 H 5.399776 5.506106 3.077556 2.389153 2.629723 20 H 4.793287 5.284129 3.008159 2.396274 3.281297 11 12 13 14 15 11 H 0.000000 12 H 2.795266 0.000000 13 H 2.111509 3.701426 0.000000 14 H 4.429513 5.437801 2.451603 0.000000 15 H 5.961682 5.829134 4.280270 2.479248 0.000000 16 H 5.991316 4.694382 4.942381 4.285529 2.484079 17 H 3.037456 1.727985 3.417861 5.246460 5.815937 18 B 2.252170 3.234374 3.147492 5.510701 6.942585 19 H 3.272595 3.682198 4.326665 6.654325 7.949630 20 H 2.712458 4.015939 2.792211 4.962733 6.581941 16 17 18 19 20 16 H 0.000000 17 H 4.881523 0.000000 18 B 6.713425 2.342094 0.000000 19 H 7.479415 2.712904 1.194026 0.000000 20 H 6.691982 2.878286 1.193620 2.051147 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0061126 0.9981259 0.8500816 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8682451267 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000062 -0.000006 Rot= 1.000000 -0.000013 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397165417 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15248879D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-02 5.60D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 4.11D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.66D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.71D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000057812 -0.000183828 0.000119743 2 6 0.000100196 0.000028929 0.000107923 3 6 0.000166715 0.000261370 -0.000049040 4 6 0.000078349 0.000258434 -0.000190930 5 6 -0.000075384 0.000028663 -0.000179034 6 6 -0.000147190 -0.000180478 -0.000018493 7 1 -0.000022826 -0.000031437 -0.000000187 8 6 -0.000168511 -0.000194689 -0.000328917 9 6 -0.000106929 0.000130490 -0.000332776 10 1 0.000011518 0.000058214 -0.000053328 11 1 -0.000004854 -0.000043520 -0.000060882 12 1 -0.000019790 -0.000053068 0.000006158 13 1 0.000011221 0.000034246 -0.000026578 14 1 0.000024445 0.000036324 -0.000005377 15 1 0.000014470 0.000001213 0.000018196 16 1 -0.000009139 -0.000030499 0.000020185 17 1 -0.000019380 -0.000038534 -0.000065103 18 5 0.000157672 -0.000058314 0.000806374 19 1 0.000033209 0.000037642 0.000112711 20 1 0.000034021 -0.000061160 0.000119355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806374 RMS 0.000154399 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000381( 1) 3 C 2 -0.000005( 2) 1 0.000208( 20) 4 C 3 -0.000409( 3) 2 -0.000981( 21) 1 0.003720( 38) 0 5 C 4 -0.000482( 4) 3 -0.001128( 22) 2 0.001487( 39) 0 6 C 1 0.000327( 5) 2 0.001056( 23) 3 0.001528( 40) 0 7 H 6 0.000000( 6) 1 -0.000047( 24) 2 -0.000056( 41) 0 8 C 5 -0.000153( 7) 6 0.001480( 25) 1 0.000213( 42) 0 9 C 8 0.000198( 8) 5 -0.000867( 26) 6 -0.001098( 43) 0 10 H 9 0.000018( 9) 8 -0.000080( 27) 5 0.000121( 44) 0 11 H 9 -0.000043( 10) 8 0.000021( 28) 5 0.000108( 45) 0 12 H 8 -0.000003( 11) 5 -0.000039( 29) 6 -0.000100( 46) 0 13 H 4 -0.000004( 12) 5 -0.000059( 30) 6 0.000060( 47) 0 14 H 3 -0.000005( 13) 4 -0.000050( 31) 5 0.000065( 48) 0 15 H 2 -0.000003( 14) 1 0.000047( 32) 6 -0.000002( 49) 0 16 H 1 -0.000002( 15) 2 -0.000045( 33) 3 -0.000054( 50) 0 17 H 8 -0.000038( 16) 2 0.000075( 34) 3 -0.000211( 51) 0 18 B 9 -0.000131( 17) 2 -0.000422( 35) 3 0.003509( 52) 0 19 H 18 -0.000048( 18) 1 0.000233( 36) 2 0.000290( 53) 0 20 H 18 0.000091( 19) 19 0.000064( 37) 1 -0.000187( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003719985 RMS 0.000855354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.48580 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449451 -0.158788 -0.215533 2 6 0 -2.382037 -0.121778 1.174478 3 6 0 -1.139790 -0.064510 1.792978 4 6 0 0.027918 -0.044995 1.032302 5 6 0 -0.024696 -0.088816 -0.359989 6 6 0 -1.283385 -0.143356 -0.968899 7 1 0 -1.347844 -0.178215 -2.051779 8 6 0 1.200919 -0.057029 -1.255409 9 6 0 2.591849 -0.373203 -0.599184 10 1 0 3.160252 -1.009791 -1.278191 11 1 0 2.444189 -0.922021 0.331112 12 1 0 1.045501 -0.755356 -2.080564 13 1 0 0.982737 0.011484 1.539357 14 1 0 -1.073120 -0.032310 2.874288 15 1 0 -3.288887 -0.137899 1.767080 16 1 0 -3.411231 -0.204498 -0.713098 17 1 0 1.223455 0.930404 -1.744654 18 5 0 3.178857 1.057265 -0.452347 19 1 0 3.841058 1.529006 -1.326807 20 1 0 2.880439 1.751453 0.471656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392137 0.000000 3 C 2.399628 1.388884 0.000000 4 C 2.776220 2.415366 1.393754 0.000000 5 C 2.430061 2.812957 2.424725 1.393974 0.000000 6 C 1.388347 2.408644 2.766731 2.394577 1.399301 7 H 2.141428 3.388432 3.852060 3.379649 2.149620 8 C 3.796958 4.329678 3.843388 2.570933 1.518196 9 C 5.060421 5.286647 4.443294 3.056667 2.642802 10 H 5.772540 6.125449 5.368054 4.010079 3.440231 11 H 4.982876 4.964283 3.964503 2.664434 2.695783 12 H 4.006111 4.769144 4.500788 3.351123 2.133068 13 H 3.858567 3.387122 2.138976 1.082577 2.152323 14 H 3.384859 2.147235 1.083842 2.146009 3.400431 15 H 2.153101 1.083427 2.150505 3.398488 3.896379 16 H 1.083828 2.151518 3.385182 3.860001 3.406859 17 H 4.124898 4.756888 4.369167 3.176822 2.124614 18 B 5.763047 5.912719 4.995055 3.653434 3.403643 19 H 6.607123 6.907128 6.089433 4.752148 4.300714 20 H 5.703418 5.629974 4.604982 3.417372 3.538083 6 7 8 9 10 6 C 0.000000 7 H 1.085356 0.000000 8 C 2.502260 2.673028 0.000000 9 C 3.899610 4.203479 1.570122 0.000000 10 H 4.537872 4.648966 2.178821 1.090586 0.000000 11 H 4.023823 4.539926 2.193394 1.090163 1.763606 12 H 2.652179 2.462117 1.092106 2.175251 2.276117 13 H 3.383878 4.285306 2.804106 2.703809 3.704478 14 H 3.850536 4.935878 4.714473 5.060950 6.009991 15 H 3.392293 4.284035 5.412978 6.343314 7.185073 16 H 2.144039 2.459741 4.646264 6.006531 6.644714 17 H 2.835313 2.816902 1.102222 2.209976 2.780851 18 B 4.649723 4.957379 2.408070 1.553183 2.226002 19 H 5.402296 5.510434 3.080737 2.389217 2.628945 20 H 4.796137 5.288640 3.012333 2.396695 3.280965 11 12 13 14 15 11 H 0.000000 12 H 2.792899 0.000000 13 H 2.113559 3.700785 0.000000 14 H 4.430665 5.437086 2.451633 0.000000 15 H 5.961963 5.828597 4.280296 2.479249 0.000000 16 H 5.990923 4.694238 4.942383 4.285528 2.484088 17 H 3.038169 1.728088 3.418637 5.247446 5.816766 18 B 2.251915 3.238501 3.143801 5.507539 6.941612 19 H 3.272227 3.688034 4.322935 6.651019 7.949014 20 H 2.712477 4.020561 2.787248 4.958335 6.580909 16 17 18 19 20 16 H 0.000000 17 H 4.881846 0.000000 18 B 6.714856 2.347285 0.000000 19 H 7.481803 2.717493 1.194039 0.000000 20 H 6.694363 2.886476 1.193621 2.051034 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0041164 0.9982987 0.8500082 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8539912854 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000062 -0.000007 Rot= 1.000000 -0.000014 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397182368 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15368820D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-02 5.64D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.11D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.68D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.74D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000054968 -0.000179235 0.000119144 2 6 0.000102903 0.000033957 0.000107096 3 6 0.000169301 0.000261779 -0.000049707 4 6 0.000081045 0.000254615 -0.000191270 5 6 -0.000072795 0.000025708 -0.000179159 6 6 -0.000144291 -0.000179887 -0.000018855 7 1 -0.000022558 -0.000031357 -0.000000202 8 6 -0.000166029 -0.000198696 -0.000328302 9 6 -0.000104714 0.000128222 -0.000332580 10 1 0.000012009 0.000059000 -0.000053585 11 1 -0.000004241 -0.000044125 -0.000061352 12 1 -0.000019458 -0.000053222 0.000006167 13 1 0.000011451 0.000033624 -0.000026607 14 1 0.000024643 0.000036338 -0.000005446 15 1 0.000014686 0.000001944 0.000018109 16 1 -0.000008902 -0.000029845 0.000020136 17 1 -0.000019170 -0.000038857 -0.000064945 18 5 0.000138832 -0.000056723 0.000808737 19 1 0.000029571 0.000039082 0.000112393 20 1 0.000032683 -0.000062322 0.000120230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808737 RMS 0.000154085 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000383( 1) 3 C 2 -0.000012( 2) 1 0.000174( 20) 4 C 3 -0.000421( 3) 2 -0.001030( 21) 1 0.003712( 38) 0 5 C 4 -0.000486( 4) 3 -0.001168( 22) 2 0.001488( 39) 0 6 C 1 0.000331( 5) 2 0.001054( 23) 3 0.001530( 40) 0 7 H 6 0.000000( 6) 1 -0.000046( 24) 2 -0.000056( 41) 0 8 C 5 -0.000169( 7) 6 0.001484( 25) 1 0.000213( 42) 0 9 C 8 0.000179( 8) 5 -0.000889( 26) 6 -0.001102( 43) 0 10 H 9 0.000018( 9) 8 -0.000080( 27) 5 0.000122( 44) 0 11 H 9 -0.000044( 10) 8 0.000023( 28) 5 0.000109( 45) 0 12 H 8 -0.000003( 11) 5 -0.000039( 29) 6 -0.000100( 46) 0 13 H 4 -0.000003( 12) 5 -0.000059( 30) 6 0.000059( 47) 0 14 H 3 -0.000005( 13) 4 -0.000050( 31) 5 0.000065( 48) 0 15 H 2 -0.000004( 14) 1 0.000047( 32) 6 -0.000003( 49) 0 16 H 1 -0.000002( 15) 2 -0.000045( 33) 3 -0.000053( 50) 0 17 H 8 -0.000039( 16) 2 0.000076( 34) 3 -0.000210( 51) 0 18 B 9 -0.000130( 17) 2 -0.000500( 35) 3 0.003492( 52) 0 19 H 18 -0.000050( 18) 1 0.000230( 36) 2 0.000296( 53) 0 20 H 18 0.000091( 19) 19 0.000068( 37) 1 -0.000188( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003712002 RMS 0.000857003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.52559 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449671 -0.159517 -0.215043 2 6 0 -2.381608 -0.121628 1.174918 3 6 0 -1.139087 -0.063430 1.792772 4 6 0 0.028257 -0.043954 1.031514 5 6 0 -0.024991 -0.088716 -0.360727 6 6 0 -1.283974 -0.144096 -0.968978 7 1 0 -1.348947 -0.179752 -2.051802 8 6 0 1.200239 -0.057854 -1.256755 9 6 0 2.591418 -0.372678 -0.600558 10 1 0 3.160907 -1.006944 -1.280899 11 1 0 2.443965 -0.924267 0.328204 12 1 0 1.044541 -0.758026 -2.080318 13 1 0 0.983315 0.013120 1.538055 14 1 0 -1.071904 -0.030526 2.874030 15 1 0 -3.288164 -0.137786 1.767969 16 1 0 -3.411672 -0.205947 -0.712118 17 1 0 1.222515 0.928522 -1.747858 18 5 0 3.179443 1.057014 -0.448710 19 1 0 3.842462 1.530994 -1.321356 20 1 0 2.881981 1.748449 0.477663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392142 0.000000 3 C 2.399622 1.388880 0.000000 4 C 2.776218 2.415377 1.393766 0.000000 5 C 2.430085 2.812994 2.424749 1.393977 0.000000 6 C 1.388346 2.408649 2.766723 2.394565 1.399312 7 H 2.141422 3.388435 3.852054 3.379640 2.149624 8 C 3.797017 4.329749 3.843448 2.570974 1.518225 9 C 5.060301 5.286429 4.443009 3.056389 2.642679 10 H 5.773453 6.126523 5.369135 4.010997 3.440901 11 H 4.982733 4.964605 3.965382 2.665565 2.696017 12 H 4.005869 4.768654 4.500169 3.350557 2.132808 13 H 3.858568 3.387142 2.139002 1.082579 2.152307 14 H 3.384856 2.147231 1.083843 2.146020 3.400451 15 H 2.153110 1.083428 2.150507 3.398503 3.896416 16 H 1.083829 2.151522 3.385178 3.860001 3.406880 17 H 4.125324 4.757640 4.370033 3.177557 2.124894 18 B 5.763807 5.911908 4.992928 3.651461 3.404238 19 H 6.608532 6.906634 6.087348 4.750223 4.301565 20 H 5.704971 5.629274 4.602326 3.415143 3.539571 6 7 8 9 10 6 C 0.000000 7 H 1.085358 0.000000 8 C 2.502312 2.673070 0.000000 9 C 3.899570 4.203547 1.570060 0.000000 10 H 4.538586 4.649442 2.178434 1.090630 0.000000 11 H 4.023540 4.539263 2.193085 1.090226 1.763535 12 H 2.652164 2.462519 1.092126 2.175089 2.275969 13 H 3.383863 4.285291 2.804115 2.703425 3.705259 14 H 3.850529 4.935873 4.714527 5.060609 6.011116 15 H 3.392299 4.284038 5.413050 6.343074 7.186205 16 H 2.144039 2.459731 4.646319 6.006442 6.645592 17 H 2.835428 2.816570 1.102095 2.209822 2.778748 18 B 4.651391 4.960424 2.411041 1.553335 2.225490 19 H 5.404669 5.514610 3.083821 2.389272 2.628171 20 H 4.798925 5.293100 3.016487 2.397116 3.280630 11 12 13 14 15 11 H 0.000000 12 H 2.790520 0.000000 13 H 2.115640 3.700141 0.000000 14 H 4.431855 5.436374 2.451664 0.000000 15 H 5.962279 5.828066 4.280323 2.479250 0.000000 16 H 5.990554 4.694103 4.942386 4.285527 2.484096 17 H 3.038881 1.728192 3.419416 5.248426 5.817584 18 B 2.251666 3.242579 3.140053 5.504298 6.940544 19 H 3.271872 3.693778 4.319132 6.647601 7.948244 20 H 2.712491 4.025155 2.782218 4.953841 6.579777 16 17 18 19 20 16 H 0.000000 17 H 4.882158 0.000000 18 B 6.716193 2.352416 0.000000 19 H 7.484023 2.721948 1.194052 0.000000 20 H 6.696665 2.894660 1.193622 2.050922 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0020855 0.9984880 0.8499467 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8406912826 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000062 -0.000007 Rot= 1.000000 -0.000014 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397199310 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15488665D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-02 5.68D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.12D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.69D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.77D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000052275 -0.000174644 0.000118587 2 6 0.000105493 0.000038860 0.000106317 3 6 0.000171791 0.000262091 -0.000050363 4 6 0.000083630 0.000250787 -0.000191633 5 6 -0.000070336 0.000022779 -0.000179308 6 6 -0.000141562 -0.000179217 -0.000019200 7 1 -0.000022308 -0.000031266 -0.000000217 8 6 -0.000163690 -0.000202952 -0.000327787 9 6 -0.000102566 0.000126350 -0.000332345 10 1 0.000012491 0.000059801 -0.000053820 11 1 -0.000003622 -0.000044679 -0.000061807 12 1 -0.000019133 -0.000053454 0.000006218 13 1 0.000011673 0.000033000 -0.000026640 14 1 0.000024836 0.000036338 -0.000005514 15 1 0.000014894 0.000002656 0.000018027 16 1 -0.000008678 -0.000029189 0.000020091 17 1 -0.000018988 -0.000039236 -0.000064853 18 5 0.000120839 -0.000055061 0.000811074 19 1 0.000025983 0.000040520 0.000112050 20 1 0.000031527 -0.000063485 0.000121121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811074 RMS 0.000153852 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000385( 1) 3 C 2 -0.000018( 2) 1 0.000142( 20) 4 C 3 -0.000432( 3) 2 -0.001077( 21) 1 0.003706( 38) 0 5 C 4 -0.000489( 4) 3 -0.001207( 22) 2 0.001490( 39) 0 6 C 1 0.000335( 5) 2 0.001052( 23) 3 0.001534( 40) 0 7 H 6 0.000000( 6) 1 -0.000046( 24) 2 -0.000056( 41) 0 8 C 5 -0.000185( 7) 6 0.001488( 25) 1 0.000213( 42) 0 9 C 8 0.000160( 8) 5 -0.000909( 26) 6 -0.001107( 43) 0 10 H 9 0.000018( 9) 8 -0.000080( 27) 5 0.000124( 44) 0 11 H 9 -0.000044( 10) 8 0.000024( 28) 5 0.000110( 45) 0 12 H 8 -0.000003( 11) 5 -0.000038( 29) 6 -0.000101( 46) 0 13 H 4 -0.000003( 12) 5 -0.000059( 30) 6 0.000058( 47) 0 14 H 3 -0.000005( 13) 4 -0.000051( 31) 5 0.000065( 48) 0 15 H 2 -0.000004( 14) 1 0.000047( 32) 6 -0.000005( 49) 0 16 H 1 -0.000003( 15) 2 -0.000044( 33) 3 -0.000052( 50) 0 17 H 8 -0.000039( 16) 2 0.000076( 34) 3 -0.000210( 51) 0 18 B 9 -0.000128( 17) 2 -0.000573( 35) 3 0.003475( 52) 0 19 H 18 -0.000052( 18) 1 0.000227( 36) 2 0.000301( 53) 0 20 H 18 0.000092( 19) 19 0.000072( 37) 1 -0.000189( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003705889 RMS 0.000859083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.56538 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449881 -0.160228 -0.214556 2 6 0 -2.381168 -0.121459 1.175355 3 6 0 -1.138373 -0.062350 1.792563 4 6 0 0.028606 -0.042928 1.030723 5 6 0 -0.025275 -0.088629 -0.361466 6 6 0 -1.284552 -0.144833 -0.969057 7 1 0 -1.350038 -0.181284 -2.051826 8 6 0 1.199568 -0.058696 -1.258100 9 6 0 2.590996 -0.372159 -0.601932 10 1 0 3.161586 -1.004059 -1.283621 11 1 0 2.443770 -0.926540 0.325276 12 1 0 1.043597 -0.760709 -2.080069 13 1 0 0.983903 0.014724 1.536753 14 1 0 -1.070679 -0.028743 2.873768 15 1 0 -3.287432 -0.137639 1.768854 16 1 0 -3.412102 -0.207364 -0.711139 17 1 0 1.221584 0.926619 -1.751060 18 5 0 3.179950 1.056771 -0.445063 19 1 0 3.843692 1.533052 -1.315922 20 1 0 2.883470 1.745390 0.483719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392148 0.000000 3 C 2.399616 1.388877 0.000000 4 C 2.776217 2.415388 1.393778 0.000000 5 C 2.430107 2.813028 2.424771 1.393981 0.000000 6 C 1.388344 2.408654 2.766716 2.394555 1.399323 7 H 2.141416 3.388437 3.852048 3.379632 2.149628 8 C 3.797074 4.329817 3.843504 2.571014 1.518252 9 C 5.060180 5.286210 4.442722 3.056108 2.642554 10 H 5.774384 6.127616 5.370230 4.011923 3.441579 11 H 4.982617 4.964960 3.966296 2.666729 2.696274 12 H 4.005634 4.768170 4.499553 3.349992 2.132551 13 H 3.858570 3.387161 2.139027 1.082581 2.152291 14 H 3.384853 2.147228 1.083844 2.146030 3.400470 15 H 2.153118 1.083428 2.150508 3.398517 3.896451 16 H 1.083830 2.151526 3.385173 3.860000 3.406900 17 H 4.125741 4.758382 4.370894 3.178291 2.125173 18 B 5.764479 5.911008 4.990723 3.649418 3.404761 19 H 6.609785 6.905993 6.085142 4.748193 4.302295 20 H 5.706453 5.628490 4.599589 3.412850 3.541012 6 7 8 9 10 6 C 0.000000 7 H 1.085360 0.000000 8 C 2.502363 2.673111 0.000000 9 C 3.899530 4.203615 1.569996 0.000000 10 H 4.539313 4.649930 2.178044 1.090674 0.000000 11 H 4.023277 4.538613 2.192777 1.090288 1.763468 12 H 2.652156 2.462929 1.092145 2.174927 2.275836 13 H 3.383849 4.285277 2.804123 2.703035 3.706039 14 H 3.850523 4.935868 4.714579 5.060266 6.012254 15 H 3.392305 4.284040 5.413119 6.342834 7.187358 16 H 2.144038 2.459722 4.646372 6.006353 6.646491 17 H 2.835535 2.816230 1.101971 2.209663 2.776621 18 B 4.652978 4.963392 2.413961 1.553485 2.224980 19 H 5.406893 5.518635 3.086810 2.389321 2.627402 20 H 4.801657 5.297514 3.020627 2.397539 3.280291 11 12 13 14 15 11 H 0.000000 12 H 2.788131 0.000000 13 H 2.117750 3.699494 0.000000 14 H 4.433081 5.435664 2.451695 0.000000 15 H 5.962630 5.827541 4.280349 2.479251 0.000000 16 H 5.990210 4.693976 4.942389 4.285525 2.484104 17 H 3.039590 1.728295 3.420198 5.249402 5.818390 18 B 2.251423 3.246611 3.136252 5.500984 6.939385 19 H 3.271529 3.699431 4.315259 6.644076 7.947325 20 H 2.712499 4.029724 2.777128 4.949261 6.578556 16 17 18 19 20 16 H 0.000000 17 H 4.882459 0.000000 18 B 6.717439 2.357491 0.000000 19 H 7.486077 2.726271 1.194065 0.000000 20 H 6.698893 2.902841 1.193622 2.050810 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000210 0.9986932 0.8498964 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8282934107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000061 -0.000007 Rot= 1.000000 -0.000015 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397216251 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15608652D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-02 5.72D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.14D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.70D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.80D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000049726 -0.000170055 0.000118069 2 6 0.000107971 0.000043645 0.000105583 3 6 0.000174189 0.000262314 -0.000051008 4 6 0.000086109 0.000246951 -0.000192020 5 6 -0.000067999 0.000019873 -0.000179479 6 6 -0.000138997 -0.000178475 -0.000019530 7 1 -0.000022075 -0.000031165 -0.000000231 8 6 -0.000161487 -0.000207449 -0.000327364 9 6 -0.000100482 0.000124859 -0.000332079 10 1 0.000012964 0.000060620 -0.000054035 11 1 -0.000002996 -0.000045185 -0.000062248 12 1 -0.000018816 -0.000053762 0.000006312 13 1 0.000011888 0.000032376 -0.000026676 14 1 0.000025025 0.000036326 -0.000005581 15 1 0.000015094 0.000003351 0.000017951 16 1 -0.000008469 -0.000028533 0.000020052 17 1 -0.000018833 -0.000039669 -0.000064823 18 5 0.000103652 -0.000053328 0.000813393 19 1 0.000022436 0.000041959 0.000111680 20 1 0.000030550 -0.000064651 0.000122033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813393 RMS 0.000153695 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000387( 1) 3 C 2 -0.000025( 2) 1 0.000111( 20) 4 C 3 -0.000444( 3) 2 -0.001122( 21) 1 0.003702( 38) 0 5 C 4 -0.000493( 4) 3 -0.001244( 22) 2 0.001493( 39) 0 6 C 1 0.000339( 5) 2 0.001051( 23) 3 0.001539( 40) 0 7 H 6 0.000000( 6) 1 -0.000045( 24) 2 -0.000056( 41) 0 8 C 5 -0.000199( 7) 6 0.001492( 25) 1 0.000214( 42) 0 9 C 8 0.000143( 8) 5 -0.000928( 26) 6 -0.001113( 43) 0 10 H 9 0.000018( 9) 8 -0.000080( 27) 5 0.000126( 44) 0 11 H 9 -0.000044( 10) 8 0.000026( 28) 5 0.000110( 45) 0 12 H 8 -0.000003( 11) 5 -0.000037( 29) 6 -0.000101( 46) 0 13 H 4 -0.000003( 12) 5 -0.000060( 30) 6 0.000057( 47) 0 14 H 3 -0.000005( 13) 4 -0.000051( 31) 5 0.000065( 48) 0 15 H 2 -0.000004( 14) 1 0.000047( 32) 6 -0.000006( 49) 0 16 H 1 -0.000003( 15) 2 -0.000044( 33) 3 -0.000051( 50) 0 17 H 8 -0.000039( 16) 2 0.000077( 34) 3 -0.000209( 51) 0 18 B 9 -0.000127( 17) 2 -0.000644( 35) 3 0.003460( 52) 0 19 H 18 -0.000054( 18) 1 0.000224( 36) 2 0.000307( 53) 0 20 H 18 0.000092( 19) 19 0.000075( 37) 1 -0.000190( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003701599 RMS 0.000861556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.60517 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450080 -0.160919 -0.214071 2 6 0 -2.380719 -0.121269 1.175788 3 6 0 -1.137650 -0.061269 1.792351 4 6 0 0.028966 -0.041919 1.029932 5 6 0 -0.025550 -0.088554 -0.362205 6 6 0 -1.285120 -0.145566 -0.969138 7 1 0 -1.351117 -0.182811 -2.051851 8 6 0 1.198907 -0.059558 -1.259443 9 6 0 2.590583 -0.371646 -0.603303 10 1 0 3.162290 -1.001137 -1.286354 11 1 0 2.443606 -0.928837 0.322331 12 1 0 1.042668 -0.763407 -2.079814 13 1 0 0.984502 0.016297 1.535449 14 1 0 -1.069446 -0.026962 2.873504 15 1 0 -3.286690 -0.137459 1.769735 16 1 0 -3.412522 -0.208748 -0.710163 17 1 0 1.220661 0.924696 -1.754260 18 5 0 3.180381 1.056535 -0.441408 19 1 0 3.844748 1.535179 -1.310510 20 1 0 2.884914 1.742278 0.489822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392154 0.000000 3 C 2.399611 1.388874 0.000000 4 C 2.776216 2.415399 1.393790 0.000000 5 C 2.430129 2.813062 2.424794 1.393984 0.000000 6 C 1.388343 2.408659 2.766709 2.394545 1.399334 7 H 2.141410 3.388440 3.852043 3.379625 2.149632 8 C 3.797128 4.329882 3.843559 2.571052 1.518279 9 C 5.060059 5.285991 4.442433 3.055824 2.642427 10 H 5.775332 6.128725 5.371337 4.012854 3.442264 11 H 4.982529 4.965347 3.967245 2.667923 2.696553 12 H 4.005407 4.767690 4.498939 3.349427 2.132299 13 H 3.858572 3.387181 2.139052 1.082583 2.152275 14 H 3.384851 2.147224 1.083845 2.146040 3.400489 15 H 2.153126 1.083429 2.150509 3.398531 3.896485 16 H 1.083831 2.151530 3.385169 3.860000 3.406920 17 H 4.126146 4.759114 4.371751 3.179026 2.125449 18 B 5.765065 5.910024 4.988442 3.647309 3.405216 19 H 6.610884 6.905211 6.082819 4.746062 4.302906 20 H 5.707870 5.627633 4.596780 3.410501 3.542413 6 7 8 9 10 6 C 0.000000 7 H 1.085362 0.000000 8 C 2.502411 2.673149 0.000000 9 C 3.899490 4.203683 1.569930 0.000000 10 H 4.540053 4.650429 2.177652 1.090718 0.000000 11 H 4.023034 4.537976 2.192472 1.090350 1.763406 12 H 2.652155 2.463348 1.092165 2.174765 2.275718 13 H 3.383835 4.285263 2.804129 2.702639 3.706818 14 H 3.850517 4.935863 4.714629 5.059921 6.013403 15 H 3.392311 4.284042 5.413184 6.342593 7.188530 16 H 2.144038 2.459713 4.646423 6.006265 6.647408 17 H 2.835633 2.815879 1.101850 2.209500 2.774472 18 B 4.654487 4.966285 2.416834 1.553632 2.224472 19 H 5.408973 5.522508 3.089704 2.389362 2.626639 20 H 4.804342 5.301889 3.024757 2.397963 3.279948 11 12 13 14 15 11 H 0.000000 12 H 2.785731 0.000000 13 H 2.119887 3.698844 0.000000 14 H 4.434343 5.434955 2.451726 0.000000 15 H 5.963016 5.827022 4.280375 2.479252 0.000000 16 H 5.989892 4.693859 4.942391 4.285524 2.484111 17 H 3.040298 1.728398 3.420986 5.250375 5.819186 18 B 2.251186 3.250597 3.132402 5.497602 6.938140 19 H 3.271199 3.704994 4.311321 6.640448 7.946259 20 H 2.712501 4.034273 2.771987 4.944604 6.577255 16 17 18 19 20 16 H 0.000000 17 H 4.882747 0.000000 18 B 6.718597 2.362513 0.000000 19 H 7.487968 2.730465 1.194078 0.000000 20 H 6.701057 2.911028 1.193621 2.050699 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9979241 0.9989134 0.8498567 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8167469517 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000061 -0.000007 Rot= 1.000000 -0.000015 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397233202 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15728988D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-02 5.76D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.15D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-12 2.58D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.83D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000047315 -0.000165466 0.000117586 2 6 0.000110342 0.000048320 0.000104891 3 6 0.000176500 0.000262452 -0.000051642 4 6 0.000088487 0.000243108 -0.000192430 5 6 -0.000065781 0.000016988 -0.000179672 6 6 -0.000136587 -0.000177665 -0.000019847 7 1 -0.000021858 -0.000031054 -0.000000244 8 6 -0.000159414 -0.000212183 -0.000327029 9 6 -0.000098457 0.000123733 -0.000331787 10 1 0.000013429 0.000061456 -0.000054234 11 1 -0.000002361 -0.000045647 -0.000062678 12 1 -0.000018506 -0.000054143 0.000006445 13 1 0.000012097 0.000031751 -0.000026716 14 1 0.000025210 0.000036302 -0.000005646 15 1 0.000015286 0.000004029 0.000017880 16 1 -0.000008272 -0.000027875 0.000020016 17 1 -0.000018703 -0.000040154 -0.000064852 18 5 0.000087229 -0.000051526 0.000815706 19 1 0.000018921 0.000043403 0.000111283 20 1 0.000029753 -0.000065827 0.000122969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815706 RMS 0.000153607 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000389( 1) 3 C 2 -0.000030( 2) 1 0.000082( 20) 4 C 3 -0.000454( 3) 2 -0.001165( 21) 1 0.003699( 38) 0 5 C 4 -0.000496( 4) 3 -0.001279( 22) 2 0.001496( 39) 0 6 C 1 0.000343( 5) 2 0.001050( 23) 3 0.001544( 40) 0 7 H 6 0.000000( 6) 1 -0.000045( 24) 2 -0.000055( 41) 0 8 C 5 -0.000213( 7) 6 0.001495( 25) 1 0.000214( 42) 0 9 C 8 0.000126( 8) 5 -0.000946( 26) 6 -0.001120( 43) 0 10 H 9 0.000018( 9) 8 -0.000080( 27) 5 0.000128( 44) 0 11 H 9 -0.000044( 10) 8 0.000027( 28) 5 0.000111( 45) 0 12 H 8 -0.000003( 11) 5 -0.000037( 29) 6 -0.000102( 46) 0 13 H 4 -0.000003( 12) 5 -0.000060( 30) 6 0.000056( 47) 0 14 H 3 -0.000005( 13) 4 -0.000051( 31) 5 0.000065( 48) 0 15 H 2 -0.000004( 14) 1 0.000047( 32) 6 -0.000007( 49) 0 16 H 1 -0.000003( 15) 2 -0.000044( 33) 3 -0.000049( 50) 0 17 H 8 -0.000040( 16) 2 0.000078( 34) 3 -0.000209( 51) 0 18 B 9 -0.000126( 17) 2 -0.000712( 35) 3 0.003446( 52) 0 19 H 18 -0.000056( 18) 1 0.000221( 36) 2 0.000313( 53) 0 20 H 18 0.000093( 19) 19 0.000079( 37) 1 -0.000191( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003699101 RMS 0.000864391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.64496 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450270 -0.161590 -0.213588 2 6 0 -2.380261 -0.121061 1.176219 3 6 0 -1.136919 -0.060189 1.792137 4 6 0 0.029334 -0.040927 1.029139 5 6 0 -0.025816 -0.088490 -0.362945 6 6 0 -1.285677 -0.146296 -0.969220 7 1 0 -1.352186 -0.184330 -2.051876 8 6 0 1.198254 -0.060438 -1.260783 9 6 0 2.590178 -0.371136 -0.604672 10 1 0 3.163018 -0.998178 -1.289096 11 1 0 2.443474 -0.931155 0.319369 12 1 0 1.041756 -0.766123 -2.079552 13 1 0 0.985109 0.017838 1.534144 14 1 0 -1.068205 -0.025184 2.873236 15 1 0 -3.285940 -0.137245 1.770611 16 1 0 -3.412932 -0.210099 -0.709189 17 1 0 1.219744 0.922750 -1.757461 18 5 0 3.180740 1.056308 -0.437746 19 1 0 3.845632 1.537375 -1.305124 20 1 0 2.886320 1.739113 0.495969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392159 0.000000 3 C 2.399606 1.388871 0.000000 4 C 2.776215 2.415409 1.393801 0.000000 5 C 2.430150 2.813094 2.424815 1.393987 0.000000 6 C 1.388341 2.408663 2.766702 2.394535 1.399344 7 H 2.141404 3.388442 3.852037 3.379618 2.149636 8 C 3.797180 4.329945 3.843612 2.571089 1.518304 9 C 5.059938 5.285771 4.442143 3.055536 2.642299 10 H 5.776296 6.129849 5.372455 4.013791 3.442956 11 H 4.982469 4.965769 3.968228 2.669148 2.696855 12 H 4.005187 4.767216 4.498327 3.348861 2.132050 13 H 3.858574 3.387200 2.139077 1.082584 2.152259 14 H 3.384848 2.147220 1.083846 2.146050 3.400507 15 H 2.153134 1.083429 2.150510 3.398544 3.896517 16 H 1.083832 2.151534 3.385165 3.860000 3.406938 17 H 4.126541 4.759838 4.372605 3.179762 2.125724 18 B 5.765570 5.908960 4.986092 3.645138 3.405607 19 H 6.611832 6.904290 6.080382 4.743833 4.303400 20 H 5.709233 5.626710 4.593908 3.408105 3.543784 6 7 8 9 10 6 C 0.000000 7 H 1.085364 0.000000 8 C 2.502458 2.673186 0.000000 9 C 3.899449 4.203752 1.569862 0.000000 10 H 4.540806 4.650940 2.177259 1.090762 0.000000 11 H 4.022814 4.537354 2.192168 1.090411 1.763348 12 H 2.652163 2.463778 1.092185 2.174603 2.275615 13 H 3.383821 4.285249 2.804135 2.702236 3.707594 14 H 3.850511 4.935859 4.714678 5.059574 6.014563 15 H 3.392316 4.284044 5.413247 6.342353 7.189720 16 H 2.144038 2.459705 4.646471 6.006179 6.648344 17 H 2.835722 2.815516 1.101730 2.209333 2.772299 18 B 4.655921 4.969106 2.419661 1.553778 2.223965 19 H 5.410907 5.526230 3.092504 2.389396 2.625880 20 H 4.806985 5.306230 3.028882 2.398388 3.279601 11 12 13 14 15 11 H 0.000000 12 H 2.783320 0.000000 13 H 2.122049 3.698189 0.000000 14 H 4.435640 5.434246 2.451758 0.000000 15 H 5.963437 5.826508 4.280401 2.479252 0.000000 16 H 5.989603 4.693751 4.942394 4.285523 2.484118 17 H 3.041003 1.728501 3.421780 5.251346 5.819972 18 B 2.250954 3.254541 3.128508 5.494156 6.936812 19 H 3.270882 3.710467 4.307322 6.636721 7.945050 20 H 2.712496 4.038804 2.766802 4.939879 6.575882 16 17 18 19 20 16 H 0.000000 17 H 4.883022 0.000000 18 B 6.719671 2.367486 0.000000 19 H 7.489697 2.734531 1.194091 0.000000 20 H 6.703164 2.919225 1.193620 2.050589 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9957958 0.9991478 0.8498271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8060025182 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000061 -0.000008 Rot= 1.000000 -0.000016 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397250169 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15849842D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-02 5.80D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.16D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.73D-12 2.57D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.86D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000045034 -0.000160878 0.000117136 2 6 0.000112613 0.000052891 0.000104238 3 6 0.000178729 0.000262513 -0.000052269 4 6 0.000090771 0.000239260 -0.000192862 5 6 -0.000063673 0.000014119 -0.000179888 6 6 -0.000134325 -0.000176794 -0.000020152 7 1 -0.000021657 -0.000030935 -0.000000256 8 6 -0.000157465 -0.000217148 -0.000326779 9 6 -0.000096488 0.000122958 -0.000331476 10 1 0.000013887 0.000062312 -0.000054418 11 1 -0.000001717 -0.000046068 -0.000063098 12 1 -0.000018201 -0.000054592 0.000006617 13 1 0.000012298 0.000031126 -0.000026759 14 1 0.000025391 0.000036268 -0.000005711 15 1 0.000015470 0.000004692 0.000017814 16 1 -0.000008088 -0.000027217 0.000019984 17 1 -0.000018598 -0.000040690 -0.000064938 18 5 0.000071527 -0.000049656 0.000818025 19 1 0.000015429 0.000044857 0.000110861 20 1 0.000029132 -0.000067016 0.000123932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818025 RMS 0.000153587 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000391( 1) 3 C 2 -0.000036( 2) 1 0.000054( 20) 4 C 3 -0.000465( 3) 2 -0.001206( 21) 1 0.003698( 38) 0 5 C 4 -0.000500( 4) 3 -0.001313( 22) 2 0.001501( 39) 0 6 C 1 0.000346( 5) 2 0.001049( 23) 3 0.001551( 40) 0 7 H 6 0.000000( 6) 1 -0.000044( 24) 2 -0.000055( 41) 0 8 C 5 -0.000226( 7) 6 0.001499( 25) 1 0.000214( 42) 0 9 C 8 0.000109( 8) 5 -0.000963( 26) 6 -0.001128( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000129( 44) 0 11 H 9 -0.000044( 10) 8 0.000029( 28) 5 0.000112( 45) 0 12 H 8 -0.000004( 11) 5 -0.000036( 29) 6 -0.000103( 46) 0 13 H 4 -0.000003( 12) 5 -0.000060( 30) 6 0.000055( 47) 0 14 H 3 -0.000005( 13) 4 -0.000052( 31) 5 0.000065( 48) 0 15 H 2 -0.000004( 14) 1 0.000047( 32) 6 -0.000008( 49) 0 16 H 1 -0.000003( 15) 2 -0.000044( 33) 3 -0.000048( 50) 0 17 H 8 -0.000040( 16) 2 0.000078( 34) 3 -0.000209( 51) 0 18 B 9 -0.000124( 17) 2 -0.000776( 35) 3 0.003432( 52) 0 19 H 18 -0.000057( 18) 1 0.000217( 36) 2 0.000319( 53) 0 20 H 18 0.000093( 19) 19 0.000082( 37) 1 -0.000193( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003698371 RMS 0.000867563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.68475 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450450 -0.162242 -0.213108 2 6 0 -2.379794 -0.120835 1.176646 3 6 0 -1.136179 -0.059110 1.791921 4 6 0 0.029711 -0.039951 1.028346 5 6 0 -0.026073 -0.088439 -0.363684 6 6 0 -1.286225 -0.147020 -0.969304 7 1 0 -1.353243 -0.185842 -2.051902 8 6 0 1.197611 -0.061338 -1.262120 9 6 0 2.589782 -0.370630 -0.606038 10 1 0 3.163769 -0.995182 -1.291845 11 1 0 2.443372 -0.933491 0.316393 12 1 0 1.040859 -0.768859 -2.079281 13 1 0 0.985725 0.019346 1.532839 14 1 0 -1.066956 -0.023410 2.872966 15 1 0 -3.285182 -0.137000 1.771483 16 1 0 -3.413332 -0.211415 -0.708218 17 1 0 1.218833 0.920780 -1.760663 18 5 0 3.181029 1.056089 -0.434079 19 1 0 3.846345 1.539639 -1.299768 20 1 0 2.887697 1.735897 0.502160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392165 0.000000 3 C 2.399601 1.388867 0.000000 4 C 2.776214 2.415420 1.393813 0.000000 5 C 2.430170 2.813125 2.424836 1.393991 0.000000 6 C 1.388339 2.408668 2.766695 2.394526 1.399354 7 H 2.141398 3.388445 3.852032 3.379611 2.149639 8 C 3.797230 4.330005 3.843663 2.571124 1.518329 9 C 5.059818 5.285551 4.441850 3.055245 2.642170 10 H 5.777276 6.130989 5.373583 4.014732 3.443655 11 H 4.982439 4.966224 3.969246 2.670402 2.697179 12 H 4.004975 4.766746 4.497715 3.348294 2.131804 13 H 3.858576 3.387218 2.139102 1.082586 2.152243 14 H 3.384846 2.147216 1.083847 2.146060 3.400525 15 H 2.153141 1.083430 2.150511 3.398557 3.896549 16 H 1.083832 2.151538 3.385161 3.860000 3.406956 17 H 4.126924 4.760553 4.373456 3.180501 2.125997 18 B 5.765997 5.907821 4.983677 3.642911 3.405936 19 H 6.612629 6.903232 6.077836 4.741510 4.303779 20 H 5.710548 5.625731 4.590982 3.405671 3.545129 6 7 8 9 10 6 C 0.000000 7 H 1.085365 0.000000 8 C 2.502503 2.673221 0.000000 9 C 3.899409 4.203821 1.569792 0.000000 10 H 4.541570 4.651464 2.176862 1.090806 0.000000 11 H 4.022617 4.536749 2.191866 1.090471 1.763294 12 H 2.652179 2.464221 1.092204 2.174441 2.275527 13 H 3.383807 4.285235 2.804139 2.701827 3.708366 14 H 3.850505 4.935855 4.714725 5.059225 6.015731 15 H 3.392321 4.284046 5.413308 6.342112 7.190927 16 H 2.144038 2.459697 4.646517 6.006094 6.649298 17 H 2.835800 2.815139 1.101613 2.209162 2.770104 18 B 4.657284 4.971857 2.422446 1.553921 2.223460 19 H 5.412698 5.529801 3.095212 2.389423 2.625127 20 H 4.809595 5.310544 3.033006 2.398815 3.279247 11 12 13 14 15 11 H 0.000000 12 H 2.780899 0.000000 13 H 2.124234 3.697528 0.000000 14 H 4.436971 5.433537 2.451789 0.000000 15 H 5.963893 5.825999 4.280426 2.479252 0.000000 16 H 5.989341 4.693653 4.942397 4.285522 2.484125 17 H 3.041706 1.728604 3.422583 5.252318 5.820748 18 B 2.250728 3.258444 3.124573 5.490651 6.935406 19 H 3.270578 3.715852 4.303265 6.632899 7.943701 20 H 2.712483 4.043322 2.761583 4.935095 6.574448 16 17 18 19 20 16 H 0.000000 17 H 4.883284 0.000000 18 B 6.720664 2.372414 0.000000 19 H 7.491264 2.738472 1.194103 0.000000 20 H 6.705222 2.927437 1.193619 2.050479 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9936373 0.9993956 0.8498071 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7960123220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000060 -0.000008 Rot= 1.000000 -0.000016 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397267161 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15971353D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 5.83D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.18D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.74D-12 2.57D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.88D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000042878 -0.000156291 0.000116714 2 6 0.000114789 0.000057365 0.000103621 3 6 0.000180883 0.000262504 -0.000052888 4 6 0.000092967 0.000235409 -0.000193319 5 6 -0.000061672 0.000011264 -0.000180127 6 6 -0.000132204 -0.000175867 -0.000020450 7 1 -0.000021470 -0.000030809 -0.000000268 8 6 -0.000155633 -0.000222339 -0.000326611 9 6 -0.000094574 0.000122519 -0.000331152 10 1 0.000014338 0.000063188 -0.000054591 11 1 -0.000001064 -0.000046452 -0.000063509 12 1 -0.000017903 -0.000055107 0.000006827 13 1 0.000012495 0.000030501 -0.000026806 14 1 0.000025569 0.000036224 -0.000005774 15 1 0.000015648 0.000005340 0.000017752 16 1 -0.000007915 -0.000026557 0.000019956 17 1 -0.000018515 -0.000041274 -0.000065078 18 5 0.000056503 -0.000047718 0.000820364 19 1 0.000011949 0.000046325 0.000110414 20 1 0.000028687 -0.000068225 0.000124925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820364 RMS 0.000153631 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000392( 1) 3 C 2 -0.000042( 2) 1 0.000027( 20) 4 C 3 -0.000474( 3) 2 -0.001245( 21) 1 0.003699( 38) 0 5 C 4 -0.000503( 4) 3 -0.001345( 22) 2 0.001507( 39) 0 6 C 1 0.000349( 5) 2 0.001048( 23) 3 0.001558( 40) 0 7 H 6 0.000000( 6) 1 -0.000044( 24) 2 -0.000055( 41) 0 8 C 5 -0.000239( 7) 6 0.001504( 25) 1 0.000214( 42) 0 9 C 8 0.000094( 8) 5 -0.000979( 26) 6 -0.001137( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000131( 44) 0 11 H 9 -0.000045( 10) 8 0.000031( 28) 5 0.000113( 45) 0 12 H 8 -0.000004( 11) 5 -0.000036( 29) 6 -0.000104( 46) 0 13 H 4 -0.000003( 12) 5 -0.000061( 30) 6 0.000054( 47) 0 14 H 3 -0.000005( 13) 4 -0.000052( 31) 5 0.000065( 48) 0 15 H 2 -0.000005( 14) 1 0.000048( 32) 6 -0.000010( 49) 0 16 H 1 -0.000003( 15) 2 -0.000043( 33) 3 -0.000047( 50) 0 17 H 8 -0.000041( 16) 2 0.000079( 34) 3 -0.000209( 51) 0 18 B 9 -0.000122( 17) 2 -0.000838( 35) 3 0.003420( 52) 0 19 H 18 -0.000059( 18) 1 0.000213( 36) 2 0.000325( 53) 0 20 H 18 0.000094( 19) 19 0.000084( 37) 1 -0.000195( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003699392 RMS 0.000871051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.72454 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450622 -0.162874 -0.212631 2 6 0 -2.379320 -0.120591 1.177070 3 6 0 -1.135433 -0.058034 1.791703 4 6 0 0.030096 -0.038994 1.027552 5 6 0 -0.026321 -0.088399 -0.364423 6 6 0 -1.286763 -0.147740 -0.969388 7 1 0 -1.354289 -0.187344 -2.051928 8 6 0 1.196975 -0.062258 -1.263454 9 6 0 2.589394 -0.370126 -0.607399 10 1 0 3.164542 -0.992151 -1.294599 11 1 0 2.443303 -0.935841 0.313405 12 1 0 1.039979 -0.771617 -2.078999 13 1 0 0.986350 0.020821 1.531534 14 1 0 -1.065702 -0.021642 2.872693 15 1 0 -3.284417 -0.136724 1.772351 16 1 0 -3.413723 -0.212697 -0.707250 17 1 0 1.217928 0.918784 -1.763867 18 5 0 3.181252 1.055879 -0.430409 19 1 0 3.846888 1.541970 -1.294445 20 1 0 2.889053 1.732630 0.508393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392171 0.000000 3 C 2.399597 1.388864 0.000000 4 C 2.776214 2.415430 1.393824 0.000000 5 C 2.430189 2.813154 2.424856 1.393994 0.000000 6 C 1.388336 2.408672 2.766689 2.394518 1.399363 7 H 2.141392 3.388447 3.852028 3.379605 2.149643 8 C 3.797277 4.330063 3.843712 2.571158 1.518352 9 C 5.059699 5.285330 4.441556 3.054950 2.642040 10 H 5.778271 6.132142 5.374720 4.015675 3.444358 11 H 4.982438 4.966713 3.970297 2.671686 2.697527 12 H 4.004771 4.766279 4.497104 3.347724 2.131561 13 H 3.858578 3.387237 2.139127 1.082587 2.152227 14 H 3.384844 2.147212 1.083848 2.146070 3.400542 15 H 2.153149 1.083430 2.150512 3.398570 3.896579 16 H 1.083833 2.151542 3.385158 3.860001 3.406974 17 H 4.127296 4.761260 4.374306 3.181243 2.126269 18 B 5.766350 5.906609 4.981200 3.640629 3.406208 19 H 6.613277 6.902040 6.075182 4.739094 4.304044 20 H 5.711824 5.624705 4.588011 3.403206 3.546457 6 7 8 9 10 6 C 0.000000 7 H 1.085367 0.000000 8 C 2.502546 2.673254 0.000000 9 C 3.899370 4.203892 1.569719 0.000000 10 H 4.542346 4.651999 2.176463 1.090850 0.000000 11 H 4.022444 4.536161 2.191566 1.090530 1.763245 12 H 2.652204 2.464676 1.092224 2.174279 2.275453 13 H 3.383794 4.285221 2.804143 2.701411 3.709132 14 H 3.850500 4.935852 4.714771 5.058874 6.016907 15 H 3.392326 4.284048 5.413366 6.341872 7.192149 16 H 2.144037 2.459689 4.646562 6.006011 6.650271 17 H 2.835868 2.814746 1.101497 2.208987 2.767886 18 B 4.658579 4.974542 2.425191 1.554063 2.222956 19 H 5.414347 5.533222 3.097829 2.389442 2.624379 20 H 4.812179 5.314837 3.037135 2.399243 3.278888 11 12 13 14 15 11 H 0.000000 12 H 2.778468 0.000000 13 H 2.126441 3.696860 0.000000 14 H 4.438336 5.432826 2.451821 0.000000 15 H 5.964385 5.825494 4.280451 2.479253 0.000000 16 H 5.989109 4.693564 4.942400 4.285521 2.484132 17 H 3.042406 1.728708 3.423395 5.253290 5.821516 18 B 2.250506 3.262307 3.120603 5.487090 6.933926 19 H 3.270287 3.721149 4.299154 6.628986 7.942214 20 H 2.712462 4.047830 2.756336 4.930261 6.572960 16 17 18 19 20 16 H 0.000000 17 H 4.883531 0.000000 18 B 6.721579 2.377299 0.000000 19 H 7.492671 2.742289 1.194116 0.000000 20 H 6.707240 2.935672 1.193617 2.050371 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9914494 0.9996563 0.8497962 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7867303742 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000060 -0.000008 Rot= 1.000000 -0.000017 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397284186 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16093630D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 5.87D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.19D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.75D-12 2.56D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.91D-15 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000040838 -0.000151704 0.000116320 2 6 0.000116878 0.000061749 0.000103038 3 6 0.000182967 0.000262430 -0.000053503 4 6 0.000095081 0.000231558 -0.000193800 5 6 -0.000059769 0.000008421 -0.000180391 6 6 -0.000130216 -0.000174889 -0.000020740 7 1 -0.000021298 -0.000030675 -0.000000280 8 6 -0.000153912 -0.000227751 -0.000326521 9 6 -0.000092712 0.000122403 -0.000330819 10 1 0.000014783 0.000064087 -0.000054754 11 1 -0.000000399 -0.000046802 -0.000063915 12 1 -0.000017610 -0.000055686 0.000007073 13 1 0.000012685 0.000029876 -0.000026856 14 1 0.000025743 0.000036171 -0.000005837 15 1 0.000015819 0.000005974 0.000017694 16 1 -0.000007754 -0.000025896 0.000019931 17 1 -0.000018453 -0.000041907 -0.000065269 18 5 0.000042115 -0.000045714 0.000822738 19 1 0.000008472 0.000047811 0.000109942 20 1 0.000028416 -0.000069456 0.000125952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822738 RMS 0.000153737 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000394( 1) 3 C 2 -0.000047( 2) 1 0.000001( 20) 4 C 3 -0.000484( 3) 2 -0.001283( 21) 1 0.003702( 38) 0 5 C 4 -0.000506( 4) 3 -0.001376( 22) 2 0.001513( 39) 0 6 C 1 0.000353( 5) 2 0.001048( 23) 3 0.001567( 40) 0 7 H 6 0.000000( 6) 1 -0.000044( 24) 2 -0.000055( 41) 0 8 C 5 -0.000251( 7) 6 0.001508( 25) 1 0.000214( 42) 0 9 C 8 0.000079( 8) 5 -0.000994( 26) 6 -0.001147( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000133( 44) 0 11 H 9 -0.000045( 10) 8 0.000032( 28) 5 0.000113( 45) 0 12 H 8 -0.000004( 11) 5 -0.000035( 29) 6 -0.000105( 46) 0 13 H 4 -0.000002( 12) 5 -0.000061( 30) 6 0.000053( 47) 0 14 H 3 -0.000006( 13) 4 -0.000053( 31) 5 0.000065( 48) 0 15 H 2 -0.000005( 14) 1 0.000048( 32) 6 -0.000011( 49) 0 16 H 1 -0.000003( 15) 2 -0.000043( 33) 3 -0.000046( 50) 0 17 H 8 -0.000041( 16) 2 0.000080( 34) 3 -0.000210( 51) 0 18 B 9 -0.000121( 17) 2 -0.000898( 35) 3 0.003408( 52) 0 19 H 18 -0.000061( 18) 1 0.000209( 36) 2 0.000331( 53) 0 20 H 18 0.000094( 19) 19 0.000087( 37) 1 -0.000197( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003702150 RMS 0.000874840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.76433 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450785 -0.163485 -0.212156 2 6 0 -2.378838 -0.120329 1.177491 3 6 0 -1.134679 -0.056960 1.791483 4 6 0 0.030489 -0.038054 1.026759 5 6 0 -0.026562 -0.088371 -0.365161 6 6 0 -1.287292 -0.148453 -0.969473 7 1 0 -1.355325 -0.188835 -2.051955 8 6 0 1.196348 -0.063198 -1.264784 9 6 0 2.589014 -0.369622 -0.608756 10 1 0 3.165336 -0.989084 -1.297357 11 1 0 2.443266 -0.938203 0.310405 12 1 0 1.039114 -0.774398 -2.078705 13 1 0 0.986981 0.022262 1.530229 14 1 0 -1.064442 -0.019881 2.872417 15 1 0 -3.283646 -0.136418 1.773214 16 1 0 -3.414105 -0.213943 -0.706285 17 1 0 1.217027 0.916762 -1.767074 18 5 0 3.181412 1.055679 -0.426737 19 1 0 3.847260 1.544369 -1.289159 20 1 0 2.890395 1.729313 0.514667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392177 0.000000 3 C 2.399593 1.388860 0.000000 4 C 2.776214 2.415439 1.393836 0.000000 5 C 2.430208 2.813183 2.424876 1.393997 0.000000 6 C 1.388334 2.408675 2.766684 2.394510 1.399373 7 H 2.141386 3.388450 3.852024 3.379599 2.149646 8 C 3.797323 4.330118 3.843760 2.571192 1.518375 9 C 5.059581 5.285109 4.441261 3.054652 2.641908 10 H 5.779281 6.133308 5.375864 4.016620 3.445067 11 H 4.982468 4.967237 3.971381 2.672998 2.697898 12 H 4.004574 4.765817 4.496493 3.347152 2.131321 13 H 3.858580 3.387255 2.139153 1.082588 2.152211 14 H 3.384842 2.147208 1.083849 2.146080 3.400559 15 H 2.153156 1.083431 2.150512 3.398582 3.896608 16 H 1.083834 2.151547 3.385154 3.860001 3.406991 17 H 4.127657 4.761961 4.375156 3.181988 2.126539 18 B 5.766632 5.905330 4.978666 3.638299 3.406426 19 H 6.613779 6.900716 6.072423 4.736589 4.304196 20 H 5.713069 5.623640 4.585003 3.400719 3.547775 6 7 8 9 10 6 C 0.000000 7 H 1.085369 0.000000 8 C 2.502588 2.673286 0.000000 9 C 3.899331 4.203964 1.569645 0.000000 10 H 4.543134 4.652547 2.176060 1.090894 0.000000 11 H 4.022295 4.535591 2.191268 1.090589 1.763200 12 H 2.652238 2.465145 1.092243 2.174116 2.275393 13 H 3.383781 4.285207 2.804146 2.700989 3.709891 14 H 3.850495 4.935848 4.714815 5.058521 6.018089 15 H 3.392330 4.284050 5.413422 6.341632 7.193387 16 H 2.144036 2.459682 4.646604 6.005930 6.651260 17 H 2.835924 2.814338 1.101384 2.208808 2.765645 18 B 4.659808 4.977161 2.427898 1.554204 2.222452 19 H 5.415854 5.536492 3.100355 2.389454 2.623637 20 H 4.814743 5.319114 3.041272 2.399674 3.278521 11 12 13 14 15 11 H 0.000000 12 H 2.776026 0.000000 13 H 2.128668 3.696186 0.000000 14 H 4.439734 5.432113 2.451853 0.000000 15 H 5.964913 5.824993 4.280476 2.479253 0.000000 16 H 5.988907 4.693486 4.942403 4.285521 2.484138 17 H 3.043104 1.728812 3.424217 5.254264 5.822275 18 B 2.250290 3.266132 3.116600 5.483478 6.932377 19 H 3.270010 3.726358 4.294991 6.624984 7.940591 20 H 2.712432 4.052331 2.751068 4.925384 6.571429 16 17 18 19 20 16 H 0.000000 17 H 4.883765 0.000000 18 B 6.722421 2.382144 0.000000 19 H 7.493920 2.745982 1.194128 0.000000 20 H 6.709225 2.943933 1.193614 2.050263 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9892333 0.9999290 0.8497937 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7781126256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000060 -0.000008 Rot= 1.000000 -0.000017 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397301252 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16216741D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-02 5.90D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.20D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.76D-12 2.56D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.93D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000038908 -0.000147118 0.000115949 2 6 0.000118887 0.000066050 0.000102485 3 6 0.000184988 0.000262300 -0.000054115 4 6 0.000097120 0.000227708 -0.000194308 5 6 -0.000057960 0.000005588 -0.000180681 6 6 -0.000128354 -0.000173865 -0.000021027 7 1 -0.000021139 -0.000030535 -0.000000292 8 6 -0.000152296 -0.000233381 -0.000326508 9 6 -0.000090901 0.000122596 -0.000330482 10 1 0.000015223 0.000065010 -0.000054911 11 1 0.000000276 -0.000047121 -0.000064316 12 1 -0.000017322 -0.000056326 0.000007354 13 1 0.000012871 0.000029250 -0.000026909 14 1 0.000025915 0.000036111 -0.000005899 15 1 0.000015985 0.000006596 0.000017640 16 1 -0.000007603 -0.000025234 0.000019909 17 1 -0.000018413 -0.000042586 -0.000065509 18 5 0.000028321 -0.000043645 0.000825160 19 1 0.000004989 0.000049319 0.000109447 20 1 0.000028319 -0.000070716 0.000127015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825160 RMS 0.000153902 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000396( 1) 3 C 2 -0.000052( 2) 1 -0.000023( 20) 4 C 3 -0.000493( 3) 2 -0.001319( 21) 1 0.003707( 38) 0 5 C 4 -0.000510( 4) 3 -0.001406( 22) 2 0.001520( 39) 0 6 C 1 0.000356( 5) 2 0.001047( 23) 3 0.001576( 40) 0 7 H 6 0.000000( 6) 1 -0.000043( 24) 2 -0.000054( 41) 0 8 C 5 -0.000262( 7) 6 0.001512( 25) 1 0.000214( 42) 0 9 C 8 0.000064( 8) 5 -0.001008( 26) 6 -0.001158( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000135( 44) 0 11 H 9 -0.000045( 10) 8 0.000034( 28) 5 0.000114( 45) 0 12 H 8 -0.000004( 11) 5 -0.000035( 29) 6 -0.000106( 46) 0 13 H 4 -0.000002( 12) 5 -0.000061( 30) 6 0.000052( 47) 0 14 H 3 -0.000006( 13) 4 -0.000053( 31) 5 0.000064( 48) 0 15 H 2 -0.000005( 14) 1 0.000048( 32) 6 -0.000012( 49) 0 16 H 1 -0.000003( 15) 2 -0.000043( 33) 3 -0.000045( 50) 0 17 H 8 -0.000042( 16) 2 0.000081( 34) 3 -0.000210( 51) 0 18 B 9 -0.000119( 17) 2 -0.000955( 35) 3 0.003397( 52) 0 19 H 18 -0.000062( 18) 1 0.000204( 36) 2 0.000338( 53) 0 20 H 18 0.000095( 19) 19 0.000089( 37) 1 -0.000199( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003706631 RMS 0.000878916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.80412 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450939 -0.164076 -0.211684 2 6 0 -2.378349 -0.120051 1.177908 3 6 0 -1.133920 -0.055890 1.791260 4 6 0 0.030889 -0.037133 1.025965 5 6 0 -0.026794 -0.088354 -0.365898 6 6 0 -1.287812 -0.149161 -0.969559 7 1 0 -1.356350 -0.190316 -2.051982 8 6 0 1.195729 -0.064160 -1.266111 9 6 0 2.588643 -0.369118 -0.610108 10 1 0 3.166151 -0.985981 -1.300117 11 1 0 2.443262 -0.940574 0.307396 12 1 0 1.038266 -0.777205 -2.078397 13 1 0 0.987620 0.023668 1.528925 14 1 0 -1.063178 -0.018128 2.872140 15 1 0 -3.282868 -0.136083 1.774072 16 1 0 -3.414479 -0.215153 -0.705324 17 1 0 1.216131 0.914713 -1.770286 18 5 0 3.181511 1.055488 -0.423066 19 1 0 3.847463 1.546834 -1.283913 20 1 0 2.891732 1.725946 0.520980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392183 0.000000 3 C 2.399589 1.388856 0.000000 4 C 2.776214 2.415449 1.393847 0.000000 5 C 2.430225 2.813211 2.424895 1.393999 0.000000 6 C 1.388331 2.408679 2.766678 2.394502 1.399382 7 H 2.141381 3.388452 3.852020 3.379594 2.149649 8 C 3.797367 4.330172 3.843807 2.571224 1.518398 9 C 5.059464 5.284889 4.440964 3.054350 2.641776 10 H 5.780304 6.134487 5.377015 4.017566 3.445780 11 H 4.982529 4.967795 3.972499 2.674339 2.698292 12 H 4.004385 4.765358 4.495880 3.346577 2.131084 13 H 3.858582 3.387273 2.139178 1.082589 2.152195 14 H 3.384841 2.147204 1.083850 2.146090 3.400575 15 H 2.153164 1.083431 2.150513 3.398594 3.896636 16 H 1.083835 2.151551 3.385151 3.860002 3.407007 17 H 4.128006 4.762654 4.376005 3.182739 2.126808 18 B 5.766847 5.903987 4.976078 3.635922 3.406592 19 H 6.614133 6.899261 6.069563 4.733997 4.304237 20 H 5.714291 5.622546 4.581968 3.398217 3.549089 6 7 8 9 10 6 C 0.000000 7 H 1.085371 0.000000 8 C 2.502628 2.673316 0.000000 9 C 3.899294 4.204038 1.569569 0.000000 10 H 4.543933 4.653106 2.175655 1.090939 0.000000 11 H 4.022171 4.535041 2.190973 1.090647 1.763158 12 H 2.652282 2.465628 1.092263 2.173954 2.275347 13 H 3.383768 4.285193 2.804149 2.700559 3.710643 14 H 3.850491 4.935845 4.714859 5.058166 6.019276 15 H 3.392334 4.284052 5.413476 6.341393 7.194638 16 H 2.144036 2.459675 4.646645 6.005851 6.652267 17 H 2.835969 2.813911 1.101272 2.208625 2.763381 18 B 4.660975 4.979717 2.430569 1.554342 2.221948 19 H 5.417219 5.539611 3.102790 2.389459 2.622900 20 H 4.817294 5.323382 3.045422 2.400107 3.278147 11 12 13 14 15 11 H 0.000000 12 H 2.773574 0.000000 13 H 2.130913 3.695503 0.000000 14 H 4.441164 5.431398 2.451885 0.000000 15 H 5.965477 5.824496 4.280501 2.479253 0.000000 16 H 5.988737 4.693418 4.942407 4.285520 2.484145 17 H 3.043798 1.728917 3.425051 5.255241 5.823026 18 B 2.250078 3.269922 3.112568 5.479819 6.930762 19 H 3.269747 3.731481 4.290781 6.620897 7.938835 20 H 2.712392 4.056829 2.745787 4.920473 6.569862 16 17 18 19 20 16 H 0.000000 17 H 4.883983 0.000000 18 B 6.723191 2.386953 0.000000 19 H 7.495010 2.749554 1.194140 0.000000 20 H 6.711184 2.952227 1.193611 2.050157 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9869899 1.0002132 0.8497994 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7701170534 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000060 -0.000008 Rot= 1.000000 -0.000017 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397318365 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16340713D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-02 5.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.23D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-12 2.55D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.95D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000037081 -0.000142534 0.000115600 2 6 0.000120821 0.000070274 0.000101959 3 6 0.000186952 0.000262119 -0.000054725 4 6 0.000099091 0.000223860 -0.000194842 5 6 -0.000056239 0.000002762 -0.000180997 6 6 -0.000126612 -0.000172800 -0.000021311 7 1 -0.000020992 -0.000030389 -0.000000304 8 6 -0.000150778 -0.000239222 -0.000326569 9 6 -0.000089141 0.000123084 -0.000330146 10 1 0.000015658 0.000065957 -0.000055063 11 1 0.000000964 -0.000047414 -0.000064714 12 1 -0.000017038 -0.000057024 0.000007668 13 1 0.000013052 0.000028624 -0.000026966 14 1 0.000026085 0.000036043 -0.000005961 15 1 0.000016145 0.000007206 0.000017589 16 1 -0.000007461 -0.000024571 0.000019890 17 1 -0.000018391 -0.000043310 -0.000065796 18 5 0.000015082 -0.000041511 0.000827643 19 1 0.000001491 0.000050853 0.000108929 20 1 0.000028394 -0.000072008 0.000128115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827643 RMS 0.000154126 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000397( 1) 3 C 2 -0.000056( 2) 1 -0.000046( 20) 4 C 3 -0.000502( 3) 2 -0.001353( 21) 1 0.003713( 38) 0 5 C 4 -0.000513( 4) 3 -0.001435( 22) 2 0.001528( 39) 0 6 C 1 0.000359( 5) 2 0.001048( 23) 3 0.001586( 40) 0 7 H 6 0.000000( 6) 1 -0.000043( 24) 2 -0.000054( 41) 0 8 C 5 -0.000273( 7) 6 0.001517( 25) 1 0.000215( 42) 0 9 C 8 0.000050( 8) 5 -0.001022( 26) 6 -0.001170( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000137( 44) 0 11 H 9 -0.000045( 10) 8 0.000035( 28) 5 0.000114( 45) 0 12 H 8 -0.000005( 11) 5 -0.000034( 29) 6 -0.000107( 46) 0 13 H 4 -0.000002( 12) 5 -0.000061( 30) 6 0.000050( 47) 0 14 H 3 -0.000006( 13) 4 -0.000053( 31) 5 0.000064( 48) 0 15 H 2 -0.000005( 14) 1 0.000048( 32) 6 -0.000013( 49) 0 16 H 1 -0.000004( 15) 2 -0.000043( 33) 3 -0.000043( 50) 0 17 H 8 -0.000043( 16) 2 0.000082( 34) 3 -0.000211( 51) 0 18 B 9 -0.000117( 17) 2 -0.001010( 35) 3 0.003388( 52) 0 19 H 18 -0.000064( 18) 1 0.000198( 36) 2 0.000345( 53) 0 20 H 18 0.000095( 19) 19 0.000091( 37) 1 -0.000202( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003712817 RMS 0.000883268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.84391 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451086 -0.164647 -0.211215 2 6 0 -2.377855 -0.119757 1.178322 3 6 0 -1.133155 -0.054825 1.791036 4 6 0 0.031296 -0.036231 1.025172 5 6 0 -0.027019 -0.088350 -0.366635 6 6 0 -1.288324 -0.149861 -0.969646 7 1 0 -1.357365 -0.191785 -2.052009 8 6 0 1.195119 -0.065142 -1.267434 9 6 0 2.588280 -0.368613 -0.611454 10 1 0 3.166986 -0.982844 -1.302877 11 1 0 2.443291 -0.942952 0.304378 12 1 0 1.037434 -0.780038 -2.078075 13 1 0 0.988265 0.025039 1.527623 14 1 0 -1.061909 -0.016384 2.871860 15 1 0 -3.282086 -0.135720 1.774924 16 1 0 -3.414845 -0.216328 -0.704366 17 1 0 1.215238 0.912634 -1.773503 18 5 0 3.181553 1.055307 -0.419395 19 1 0 3.847496 1.549367 -1.278711 20 1 0 2.893071 1.722529 0.527333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392189 0.000000 3 C 2.399586 1.388853 0.000000 4 C 2.776214 2.415458 1.393858 0.000000 5 C 2.430243 2.813237 2.424914 1.394002 0.000000 6 C 1.388328 2.408682 2.766673 2.394495 1.399391 7 H 2.141375 3.388455 3.852016 3.379588 2.149653 8 C 3.797408 4.330224 3.843853 2.571256 1.518419 9 C 5.059349 5.284669 4.440665 3.054045 2.641642 10 H 5.781341 6.135676 5.378172 4.018512 3.446496 11 H 4.982622 4.968387 3.973650 2.675707 2.698710 12 H 4.004204 4.764902 4.495266 3.345998 2.130850 13 H 3.858585 3.387291 2.139203 1.082590 2.152178 14 H 3.384840 2.147200 1.083851 2.146100 3.400591 15 H 2.153171 1.083432 2.150513 3.398607 3.896663 16 H 1.083836 2.151555 3.385148 3.860003 3.407023 17 H 4.128343 4.763341 4.376856 3.183496 2.127075 18 B 5.766997 5.902583 4.973440 3.633503 3.406709 19 H 6.614343 6.897679 6.066603 4.731319 4.304168 20 H 5.715497 5.621429 4.578912 3.395709 3.550407 6 7 8 9 10 6 C 0.000000 7 H 1.085372 0.000000 8 C 2.502667 2.673344 0.000000 9 C 3.899258 4.204115 1.569491 0.000000 10 H 4.544743 4.653679 2.175245 1.090983 0.000000 11 H 4.022074 4.534512 2.190680 1.090705 1.763120 12 H 2.652336 2.466127 1.092282 2.173792 2.275314 13 H 3.383756 4.285179 2.804151 2.700123 3.711385 14 H 3.850487 4.935843 4.714902 5.057808 6.020467 15 H 3.392338 4.284053 5.413528 6.341155 7.195902 16 H 2.144035 2.459668 4.646683 6.005775 6.653289 17 H 2.836001 2.813466 1.101162 2.208438 2.761095 18 B 4.662082 4.982213 2.433207 1.554480 2.221444 19 H 5.418444 5.542578 3.105136 2.389456 2.622168 20 H 4.819840 5.327646 3.049590 2.400543 3.277764 11 12 13 14 15 11 H 0.000000 12 H 2.771111 0.000000 13 H 2.133175 3.694811 0.000000 14 H 4.442625 5.430678 2.451918 0.000000 15 H 5.966077 5.824003 4.280525 2.479252 0.000000 16 H 5.988598 4.693361 4.942410 4.285519 2.484151 17 H 3.044488 1.729022 3.425898 5.256222 5.823771 18 B 2.249871 3.273676 3.108511 5.476116 6.929084 19 H 3.269498 3.736516 4.286524 6.616727 7.936948 20 H 2.712342 4.061328 2.740500 4.915536 6.568268 16 17 18 19 20 16 H 0.000000 17 H 4.884186 0.000000 18 B 6.723892 2.391728 0.000000 19 H 7.495942 2.753004 1.194152 0.000000 20 H 6.713126 2.960558 1.193608 2.050051 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9847200 1.0005081 0.8498126 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7627037029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000018 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397335535 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16465524D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 5.97D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.70D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.27D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-12 2.55D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.96D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000035352 -0.000137951 0.000115271 2 6 0.000122687 0.000074428 0.000101460 3 6 0.000188864 0.000261893 -0.000055335 4 6 0.000100998 0.000220016 -0.000195403 5 6 -0.000054599 -0.000000058 -0.000181341 6 6 -0.000124982 -0.000171699 -0.000021594 7 1 -0.000020858 -0.000030239 -0.000000316 8 6 -0.000149355 -0.000245273 -0.000326703 9 6 -0.000087432 0.000123855 -0.000329812 10 1 0.000016089 0.000066932 -0.000055212 11 1 0.000001665 -0.000047682 -0.000065112 12 1 -0.000016759 -0.000057777 0.000008014 13 1 0.000013229 0.000027997 -0.000027025 14 1 0.000026252 0.000035969 -0.000006023 15 1 0.000016301 0.000007805 0.000017542 16 1 -0.000007329 -0.000023908 0.000019874 17 1 -0.000018388 -0.000044077 -0.000066126 18 5 0.000002359 -0.000039314 0.000830199 19 1 -0.000002033 0.000052418 0.000108388 20 1 0.000028642 -0.000073337 0.000129256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830199 RMS 0.000154407 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000399( 1) 3 C 2 -0.000061( 2) 1 -0.000068( 20) 4 C 3 -0.000510( 3) 2 -0.001387( 21) 1 0.003721( 38) 0 5 C 4 -0.000516( 4) 3 -0.001462( 22) 2 0.001537( 39) 0 6 C 1 0.000362( 5) 2 0.001048( 23) 3 0.001596( 40) 0 7 H 6 0.000000( 6) 1 -0.000043( 24) 2 -0.000054( 41) 0 8 C 5 -0.000284( 7) 6 0.001522( 25) 1 0.000215( 42) 0 9 C 8 0.000037( 8) 5 -0.001035( 26) 6 -0.001183( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000139( 44) 0 11 H 9 -0.000046( 10) 8 0.000037( 28) 5 0.000115( 45) 0 12 H 8 -0.000005( 11) 5 -0.000034( 29) 6 -0.000109( 46) 0 13 H 4 -0.000002( 12) 5 -0.000062( 30) 6 0.000049( 47) 0 14 H 3 -0.000006( 13) 4 -0.000054( 31) 5 0.000064( 48) 0 15 H 2 -0.000005( 14) 1 0.000048( 32) 6 -0.000014( 49) 0 16 H 1 -0.000004( 15) 2 -0.000043( 33) 3 -0.000042( 50) 0 17 H 8 -0.000044( 16) 2 0.000083( 34) 3 -0.000212( 51) 0 18 B 9 -0.000115( 17) 2 -0.001063( 35) 3 0.003379( 52) 0 19 H 18 -0.000066( 18) 1 0.000193( 36) 2 0.000352( 53) 0 20 H 18 0.000096( 19) 19 0.000092( 37) 1 -0.000204( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003720685 RMS 0.000887886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.88371 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451226 -0.165197 -0.210748 2 6 0 -2.377354 -0.119447 1.178732 3 6 0 -1.132386 -0.053764 1.790811 4 6 0 0.031709 -0.035347 1.024379 5 6 0 -0.027237 -0.088356 -0.367370 6 6 0 -1.288827 -0.150555 -0.969734 7 1 0 -1.358370 -0.193241 -2.052037 8 6 0 1.194516 -0.066146 -1.268752 9 6 0 2.587925 -0.368106 -0.612794 10 1 0 3.167840 -0.979671 -1.305636 11 1 0 2.443354 -0.945335 0.301353 12 1 0 1.036619 -0.782898 -2.077737 13 1 0 0.988916 0.026375 1.526323 14 1 0 -1.060637 -0.014650 2.871578 15 1 0 -3.281299 -0.135329 1.775772 16 1 0 -3.415203 -0.217466 -0.703413 17 1 0 1.214348 0.910526 -1.776726 18 5 0 3.181539 1.055136 -0.415727 19 1 0 3.847359 1.551966 -1.273557 20 1 0 2.894420 1.719062 0.533724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392195 0.000000 3 C 2.399582 1.388849 0.000000 4 C 2.776214 2.415467 1.393870 0.000000 5 C 2.430259 2.813263 2.424932 1.394005 0.000000 6 C 1.388325 2.408686 2.766668 2.394488 1.399401 7 H 2.141370 3.388457 3.852013 3.379583 2.149656 8 C 3.797448 4.330274 3.843898 2.571287 1.518441 9 C 5.059235 5.284449 4.440365 3.053737 2.641508 10 H 5.782391 6.136876 5.379333 4.019457 3.447216 11 H 4.982748 4.969015 3.974833 2.677103 2.699152 12 H 4.004031 4.764449 4.494650 3.345415 2.130618 13 H 3.858587 3.387308 2.139228 1.082591 2.152162 14 H 3.384839 2.147196 1.083852 2.146111 3.400607 15 H 2.153178 1.083432 2.150513 3.398618 3.896689 16 H 1.083837 2.151559 3.385145 3.860004 3.407038 17 H 4.128668 4.764022 4.377709 3.184258 2.127342 18 B 5.767085 5.901122 4.970756 3.631045 3.406781 19 H 6.614407 6.895970 6.063545 4.728558 4.303989 20 H 5.716695 5.620299 4.575844 3.393201 3.551733 6 7 8 9 10 6 C 0.000000 7 H 1.085374 0.000000 8 C 2.502704 2.673371 0.000000 9 C 3.899223 4.204194 1.569411 0.000000 10 H 4.545563 4.654263 2.174833 1.091028 0.000000 11 H 4.022004 4.534004 2.190389 1.090761 1.763086 12 H 2.652400 2.466643 1.092302 2.173629 2.275294 13 H 3.383743 4.285165 2.804153 2.699679 3.712119 14 H 3.850483 4.935840 4.714944 5.057449 6.021660 15 H 3.392342 4.284055 5.413578 6.340917 7.197178 16 H 2.144034 2.459662 4.646721 6.005702 6.654328 17 H 2.836020 2.813001 1.101053 2.208246 2.758786 18 B 4.663131 4.984649 2.435814 1.554616 2.220939 19 H 5.419529 5.545394 3.107392 2.389447 2.621443 20 H 4.822387 5.331912 3.053779 2.400982 3.277372 11 12 13 14 15 11 H 0.000000 12 H 2.768639 0.000000 13 H 2.135454 3.694110 0.000000 14 H 4.444118 5.429954 2.451951 0.000000 15 H 5.966714 5.823512 4.280550 2.479252 0.000000 16 H 5.988492 4.693314 4.942413 4.285519 2.484156 17 H 3.045175 1.729128 3.426758 5.257208 5.824508 18 B 2.249668 3.277398 3.104433 5.472373 6.927348 19 H 3.269264 3.741465 4.282225 6.612477 7.934932 20 H 2.712282 4.065829 2.735213 4.910580 6.566655 16 17 18 19 20 16 H 0.000000 17 H 4.884374 0.000000 18 B 6.724529 2.396471 0.000000 19 H 7.496717 2.756333 1.194165 0.000000 20 H 6.715057 2.968932 1.193604 2.049946 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9824246 1.0008132 0.8498331 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7558346915 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000018 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397352768 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16591118D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.70D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.30D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.78D-12 2.54D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.98D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000033712 -0.000133371 0.000114958 2 6 0.000124490 0.000078518 0.000100984 3 6 0.000190728 0.000261629 -0.000055947 4 6 0.000102848 0.000216177 -0.000195993 5 6 -0.000053034 -0.000002875 -0.000181714 6 6 -0.000123458 -0.000170565 -0.000021879 7 1 -0.000020735 -0.000030085 -0.000000329 8 6 -0.000148019 -0.000251529 -0.000326908 9 6 -0.000085774 0.000124897 -0.000329483 10 1 0.000016517 0.000067934 -0.000055360 11 1 0.000002378 -0.000047928 -0.000065510 12 1 -0.000016484 -0.000058584 0.000008391 13 1 0.000013403 0.000027369 -0.000027086 14 1 0.000026419 0.000035890 -0.000006085 15 1 0.000016452 0.000008394 0.000017499 16 1 -0.000007206 -0.000023244 0.000019860 17 1 -0.000018401 -0.000044887 -0.000066499 18 5 -0.000009883 -0.000037054 0.000832835 19 1 -0.000005590 0.000054016 0.000107826 20 1 0.000029061 -0.000074705 0.000130439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832835 RMS 0.000154744 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000400( 1) 3 C 2 -0.000065( 2) 1 -0.000089( 20) 4 C 3 -0.000518( 3) 2 -0.001418( 21) 1 0.003730( 38) 0 5 C 4 -0.000520( 4) 3 -0.001489( 22) 2 0.001547( 39) 0 6 C 1 0.000365( 5) 2 0.001049( 23) 3 0.001608( 40) 0 7 H 6 0.000000( 6) 1 -0.000042( 24) 2 -0.000054( 41) 0 8 C 5 -0.000294( 7) 6 0.001527( 25) 1 0.000215( 42) 0 9 C 8 0.000024( 8) 5 -0.001047( 26) 6 -0.001196( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000141( 44) 0 11 H 9 -0.000046( 10) 8 0.000038( 28) 5 0.000115( 45) 0 12 H 8 -0.000005( 11) 5 -0.000033( 29) 6 -0.000110( 46) 0 13 H 4 -0.000002( 12) 5 -0.000062( 30) 6 0.000048( 47) 0 14 H 3 -0.000006( 13) 4 -0.000054( 31) 5 0.000064( 48) 0 15 H 2 -0.000005( 14) 1 0.000048( 32) 6 -0.000015( 49) 0 16 H 1 -0.000004( 15) 2 -0.000043( 33) 3 -0.000041( 50) 0 17 H 8 -0.000044( 16) 2 0.000084( 34) 3 -0.000213( 51) 0 18 B 9 -0.000113( 17) 2 -0.001115( 35) 3 0.003371( 52) 0 19 H 18 -0.000067( 18) 1 0.000187( 36) 2 0.000359( 53) 0 20 H 18 0.000097( 19) 19 0.000094( 37) 1 -0.000207( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003730207 RMS 0.000892760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.92350 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451359 -0.165726 -0.210285 2 6 0 -2.376849 -0.119123 1.179139 3 6 0 -1.131612 -0.052709 1.790584 4 6 0 0.032127 -0.034482 1.023587 5 6 0 -0.027447 -0.088374 -0.368103 6 6 0 -1.289322 -0.151241 -0.969823 7 1 0 -1.359365 -0.194683 -2.052065 8 6 0 1.193920 -0.067171 -1.270066 9 6 0 2.587578 -0.367596 -0.614127 10 1 0 3.168712 -0.976464 -1.308392 11 1 0 2.443451 -0.947721 0.298323 12 1 0 1.035819 -0.785788 -2.077382 13 1 0 0.989572 0.027675 1.525024 14 1 0 -1.059363 -0.012927 2.871294 15 1 0 -3.280508 -0.134912 1.776614 16 1 0 -3.415554 -0.218567 -0.702464 17 1 0 1.213461 0.908387 -1.779955 18 5 0 3.181472 1.054976 -0.412062 19 1 0 3.847052 1.554632 -1.268453 20 1 0 2.895786 1.715546 0.540153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392201 0.000000 3 C 2.399579 1.388845 0.000000 4 C 2.776214 2.415476 1.393881 0.000000 5 C 2.430275 2.813288 2.424950 1.394007 0.000000 6 C 1.388321 2.408689 2.766663 2.394482 1.399410 7 H 2.141364 3.388460 3.852009 3.379578 2.149659 8 C 3.797487 4.330323 3.843942 2.571318 1.518461 9 C 5.059123 5.284229 4.440064 3.053425 2.641373 10 H 5.783453 6.138085 5.380498 4.020401 3.447939 11 H 4.982907 4.969678 3.976049 2.678525 2.699618 12 H 4.003865 4.763998 4.494032 3.344827 2.130389 13 H 3.858589 3.387326 2.139253 1.082591 2.152145 14 H 3.384838 2.147192 1.083852 2.146121 3.400623 15 H 2.153185 1.083433 2.150513 3.398630 3.896714 16 H 1.083838 2.151563 3.385142 3.860005 3.407053 17 H 4.128981 4.764697 4.378564 3.185027 2.127607 18 B 5.767115 5.899607 4.968029 3.628551 3.406809 19 H 6.614327 6.894135 6.060392 4.725715 4.303701 20 H 5.717893 5.619163 4.572772 3.390701 3.553076 6 7 8 9 10 6 C 0.000000 7 H 1.085376 0.000000 8 C 2.502740 2.673397 0.000000 9 C 3.899191 4.204275 1.569329 0.000000 10 H 4.546393 4.654859 2.174416 1.091073 0.000000 11 H 4.021961 4.533519 2.190100 1.090817 1.763055 12 H 2.652474 2.467176 1.092321 2.173466 2.275287 13 H 3.383731 4.285151 2.804155 2.699228 3.712842 14 H 3.850479 4.935838 4.714985 5.057087 6.022856 15 H 3.392345 4.284057 5.413627 6.340680 7.198466 16 H 2.144032 2.459655 4.646756 6.005631 6.655382 17 H 2.836027 2.812515 1.100946 2.208050 2.756455 18 B 4.664125 4.987030 2.438390 1.554751 2.220432 19 H 5.420473 5.548057 3.109559 2.389430 2.620723 20 H 4.824941 5.336186 3.057993 2.401424 3.276969 11 12 13 14 15 11 H 0.000000 12 H 2.766156 0.000000 13 H 2.137746 3.693399 0.000000 14 H 4.445641 5.429226 2.451983 0.000000 15 H 5.967387 5.823024 4.280574 2.479252 0.000000 16 H 5.988420 4.693278 4.942415 4.285518 2.484162 17 H 3.045858 1.729234 3.427633 5.258199 5.825239 18 B 2.249470 3.281087 3.100335 5.468594 6.925556 19 H 3.269045 3.746327 4.277886 6.608150 7.932787 20 H 2.712209 4.070337 2.729933 4.905613 6.565032 16 17 18 19 20 16 H 0.000000 17 H 4.884546 0.000000 18 B 6.725102 2.401185 0.000000 19 H 7.497334 2.759542 1.194177 0.000000 20 H 6.716986 2.977352 1.193601 2.049843 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9801047 1.0011280 0.8498603 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7494741802 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000018 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397370072 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16717394D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.02D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.34D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.78D-12 2.53D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.99D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000032157 -0.000128793 0.000114662 2 6 0.000126237 0.000082550 0.000100529 3 6 0.000192552 0.000261333 -0.000056562 4 6 0.000104646 0.000212342 -0.000196610 5 6 -0.000051541 -0.000005690 -0.000182116 6 6 -0.000122033 -0.000169404 -0.000022166 7 1 -0.000020623 -0.000029927 -0.000000342 8 6 -0.000146767 -0.000257986 -0.000327180 9 6 -0.000084168 0.000126201 -0.000329159 10 1 0.000016941 0.000068966 -0.000055507 11 1 0.000003105 -0.000048156 -0.000065910 12 1 -0.000016212 -0.000059442 0.000008798 13 1 0.000013572 0.000026740 -0.000027151 14 1 0.000026584 0.000035807 -0.000006146 15 1 0.000016600 0.000008975 0.000017458 16 1 -0.000007091 -0.000022579 0.000019848 17 1 -0.000018430 -0.000045737 -0.000066912 18 5 -0.000021678 -0.000034732 0.000835560 19 1 -0.000009192 0.000055651 0.000107242 20 1 0.000029654 -0.000076117 0.000131664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835560 RMS 0.000155136 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000402( 1) 3 C 2 -0.000069( 2) 1 -0.000110( 20) 4 C 3 -0.000526( 3) 2 -0.001449( 21) 1 0.003741( 38) 0 5 C 4 -0.000523( 4) 3 -0.001515( 22) 2 0.001557( 39) 0 6 C 1 0.000368( 5) 2 0.001050( 23) 3 0.001620( 40) 0 7 H 6 0.000000( 6) 1 -0.000042( 24) 2 -0.000053( 41) 0 8 C 5 -0.000304( 7) 6 0.001532( 25) 1 0.000216( 42) 0 9 C 8 0.000011( 8) 5 -0.001058( 26) 6 -0.001211( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000143( 44) 0 11 H 9 -0.000046( 10) 8 0.000040( 28) 5 0.000115( 45) 0 12 H 8 -0.000006( 11) 5 -0.000033( 29) 6 -0.000112( 46) 0 13 H 4 -0.000002( 12) 5 -0.000062( 30) 6 0.000047( 47) 0 14 H 3 -0.000006( 13) 4 -0.000054( 31) 5 0.000064( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000016( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000040( 50) 0 17 H 8 -0.000045( 16) 2 0.000085( 34) 3 -0.000214( 51) 0 18 B 9 -0.000111( 17) 2 -0.001164( 35) 3 0.003363( 52) 0 19 H 18 -0.000069( 18) 1 0.000181( 36) 2 0.000367( 53) 0 20 H 18 0.000097( 19) 19 0.000095( 37) 1 -0.000211( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003741350 RMS 0.000897881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 6.96329 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451485 -0.166234 -0.209826 2 6 0 -2.376339 -0.118783 1.179542 3 6 0 -1.130835 -0.051660 1.790355 4 6 0 0.032550 -0.033637 1.022796 5 6 0 -0.027651 -0.088403 -0.368835 6 6 0 -1.289810 -0.151919 -0.969912 7 1 0 -1.360351 -0.196111 -2.052093 8 6 0 1.193333 -0.068218 -1.271375 9 6 0 2.587240 -0.367082 -0.615453 10 1 0 3.169602 -0.973223 -1.311145 11 1 0 2.443582 -0.950107 0.295287 12 1 0 1.035036 -0.788707 -2.077009 13 1 0 0.990233 0.028939 1.523729 14 1 0 -1.058086 -0.011216 2.871008 15 1 0 -3.279714 -0.134469 1.777450 16 1 0 -3.415897 -0.219632 -0.701519 17 1 0 1.212576 0.906218 -1.783190 18 5 0 3.181355 1.054826 -0.408402 19 1 0 3.846574 1.557366 -1.263402 20 1 0 2.897177 1.711981 0.546618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392207 0.000000 3 C 2.399576 1.388841 0.000000 4 C 2.776215 2.415485 1.393893 0.000000 5 C 2.430290 2.813313 2.424968 1.394009 0.000000 6 C 1.388318 2.408692 2.766659 2.394476 1.399418 7 H 2.141358 3.388462 3.852007 3.379574 2.149662 8 C 3.797524 4.330370 3.843985 2.571349 1.518482 9 C 5.059013 5.284011 4.439761 3.053110 2.641237 10 H 5.784526 6.139303 5.381667 4.021342 3.448663 11 H 4.983099 4.970377 3.977297 2.679974 2.700109 12 H 4.003708 4.763549 4.493411 3.344234 2.130162 13 H 3.858591 3.387343 2.139279 1.082592 2.152128 14 H 3.384837 2.147188 1.083853 2.146131 3.400638 15 H 2.153193 1.083433 2.150513 3.398642 3.896739 16 H 1.083838 2.151568 3.385139 3.860006 3.407068 17 H 4.129282 4.765366 4.379421 3.185804 2.127871 18 B 5.767088 5.898041 4.965262 3.626024 3.406796 19 H 6.614104 6.892176 6.057144 4.722793 4.303304 20 H 5.719098 5.618029 4.569703 3.388217 3.554442 6 7 8 9 10 6 C 0.000000 7 H 1.085378 0.000000 8 C 2.502775 2.673420 0.000000 9 C 3.899160 4.204359 1.569245 0.000000 10 H 4.547233 4.655467 2.173995 1.091119 0.000000 11 H 4.021946 4.533058 2.189814 1.090873 1.763027 12 H 2.652559 2.467726 1.092341 2.173304 2.275294 13 H 3.383718 4.285137 2.804157 2.698770 3.713555 14 H 3.850475 4.935836 4.715026 5.056723 6.024052 15 H 3.392348 4.284058 5.413674 6.340444 7.199764 16 H 2.144031 2.459649 4.646790 6.005564 6.656451 17 H 2.836020 2.812008 1.100841 2.207850 2.754101 18 B 4.665066 4.989355 2.440939 1.554885 2.219925 19 H 5.421276 5.550566 3.111636 2.389406 2.620010 20 H 4.827509 5.340474 3.062237 2.401868 3.276556 11 12 13 14 15 11 H 0.000000 12 H 2.763664 0.000000 13 H 2.140052 3.692677 0.000000 14 H 4.447194 5.428492 2.452017 0.000000 15 H 5.968098 5.822538 4.280598 2.479251 0.000000 16 H 5.988382 4.693253 4.942418 4.285517 2.484168 17 H 3.046537 1.729341 3.428523 5.259197 5.825964 18 B 2.249276 3.284745 3.096222 5.464782 6.923712 19 H 3.268841 3.751101 4.273508 6.603748 7.930515 20 H 2.712125 4.074853 2.724667 4.900643 6.563406 16 17 18 19 20 16 H 0.000000 17 H 4.884702 0.000000 18 B 6.725615 2.405872 0.000000 19 H 7.497795 2.762629 1.194189 0.000000 20 H 6.718920 2.985823 1.193597 2.049740 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9777610 1.0014518 0.8498939 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7435883202 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000019 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397387455 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16844208D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.05D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.38D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.52D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.01D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000030680 -0.000124218 0.000114378 2 6 0.000127933 0.000086530 0.000100093 3 6 0.000194338 0.000261010 -0.000057181 4 6 0.000106397 0.000208512 -0.000197256 5 6 -0.000050112 -0.000008506 -0.000182547 6 6 -0.000120702 -0.000168218 -0.000022457 7 1 -0.000020521 -0.000029766 -0.000000356 8 6 -0.000145593 -0.000264643 -0.000327519 9 6 -0.000082617 0.000127755 -0.000328840 10 1 0.000017363 0.000070028 -0.000055656 11 1 0.000003846 -0.000048367 -0.000066313 12 1 -0.000015944 -0.000060350 0.000009234 13 1 0.000013739 0.000026109 -0.000027217 14 1 0.000026749 0.000035719 -0.000006208 15 1 0.000016744 0.000009547 0.000017421 16 1 -0.000006983 -0.000021915 0.000019839 17 1 -0.000018475 -0.000046628 -0.000067362 18 5 -0.000033058 -0.000032349 0.000838378 19 1 -0.000012846 0.000057327 0.000106636 20 1 0.000030421 -0.000077577 0.000132933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838378 RMS 0.000155582 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000404( 1) 3 C 2 -0.000073( 2) 1 -0.000129( 20) 4 C 3 -0.000534( 3) 2 -0.001479( 21) 1 0.003754( 38) 0 5 C 4 -0.000526( 4) 3 -0.001541( 22) 2 0.001569( 39) 0 6 C 1 0.000371( 5) 2 0.001051( 23) 3 0.001633( 40) 0 7 H 6 0.000000( 6) 1 -0.000042( 24) 2 -0.000053( 41) 0 8 C 5 -0.000314( 7) 6 0.001538( 25) 1 0.000217( 42) 0 9 C 8 -0.000001( 8) 5 -0.001069( 26) 6 -0.001226( 43) 0 10 H 9 0.000018( 9) 8 -0.000079( 27) 5 0.000145( 44) 0 11 H 9 -0.000046( 10) 8 0.000042( 28) 5 0.000116( 45) 0 12 H 8 -0.000006( 11) 5 -0.000032( 29) 6 -0.000113( 46) 0 13 H 4 -0.000002( 12) 5 -0.000063( 30) 6 0.000046( 47) 0 14 H 3 -0.000006( 13) 4 -0.000055( 31) 5 0.000064( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000017( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000039( 50) 0 17 H 8 -0.000046( 16) 2 0.000086( 34) 3 -0.000215( 51) 0 18 B 9 -0.000109( 17) 2 -0.001212( 35) 3 0.003357( 52) 0 19 H 18 -0.000071( 18) 1 0.000174( 36) 2 0.000375( 53) 0 20 H 18 0.000098( 19) 19 0.000096( 37) 1 -0.000214( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003754073 RMS 0.000903241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.00308 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451604 -0.166721 -0.209369 2 6 0 -2.375824 -0.118429 1.179941 3 6 0 -1.130054 -0.050617 1.790125 4 6 0 0.032979 -0.032811 1.022007 5 6 0 -0.027848 -0.088443 -0.369565 6 6 0 -1.290289 -0.152589 -0.970003 7 1 0 -1.361327 -0.197525 -2.052122 8 6 0 1.192752 -0.069287 -1.272679 9 6 0 2.586908 -0.366564 -0.616771 10 1 0 3.170508 -0.969947 -1.313893 11 1 0 2.443748 -0.952491 0.292249 12 1 0 1.034270 -0.791657 -2.076617 13 1 0 0.990898 0.030167 1.522436 14 1 0 -1.056808 -0.009518 2.870720 15 1 0 -3.278917 -0.134002 1.778281 16 1 0 -3.416234 -0.220660 -0.700580 17 1 0 1.211693 0.904016 -1.786432 18 5 0 3.181190 1.054687 -0.404748 19 1 0 3.845925 1.560167 -1.258408 20 1 0 2.898600 1.708365 0.553119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392214 0.000000 3 C 2.399574 1.388836 0.000000 4 C 2.776216 2.415493 1.393904 0.000000 5 C 2.430305 2.813336 2.424985 1.394011 0.000000 6 C 1.388314 2.408695 2.766655 2.394470 1.399427 7 H 2.141353 3.388465 3.852004 3.379569 2.149665 8 C 3.797559 4.330416 3.844028 2.571379 1.518502 9 C 5.058905 5.283792 4.439457 3.052792 2.641101 10 H 5.785611 6.140529 5.382837 4.022281 3.449390 11 H 4.983326 4.971111 3.978577 2.681449 2.700624 12 H 4.003558 4.763103 4.492787 3.343636 2.129937 13 H 3.858593 3.387360 2.139304 1.082592 2.152111 14 H 3.384837 2.147184 1.083854 2.146141 3.400653 15 H 2.153200 1.083433 2.150512 3.398653 3.896763 16 H 1.083839 2.151572 3.385136 3.860008 3.407082 17 H 4.129571 4.766031 4.380282 3.186588 2.128133 18 B 5.767008 5.896427 4.962458 3.623467 3.406745 19 H 6.613736 6.890094 6.053804 4.719791 4.302798 20 H 5.720317 5.616906 4.566646 3.385755 3.555836 6 7 8 9 10 6 C 0.000000 7 H 1.085379 0.000000 8 C 2.502808 2.673443 0.000000 9 C 3.899131 4.204447 1.569159 0.000000 10 H 4.548082 4.656087 2.173570 1.091165 0.000000 11 H 4.021960 4.532620 2.189530 1.090927 1.763002 12 H 2.652655 2.468295 1.092360 2.173141 2.275313 13 H 3.383706 4.285122 2.804159 2.698305 3.714256 14 H 3.850472 4.935834 4.715067 5.056357 6.025249 15 H 3.392351 4.284060 5.413720 6.340210 7.201071 16 H 2.144029 2.459643 4.646823 6.005500 6.657534 17 H 2.835999 2.811479 1.100736 2.207646 2.751725 18 B 4.665957 4.991626 2.443462 1.555017 2.219415 19 H 5.421938 5.552921 3.113623 2.389375 2.619302 20 H 4.830098 5.344780 3.066513 2.402317 3.276130 11 12 13 14 15 11 H 0.000000 12 H 2.761163 0.000000 13 H 2.142371 3.691945 0.000000 14 H 4.448777 5.427752 2.452050 0.000000 15 H 5.968845 5.822055 4.280622 2.479251 0.000000 16 H 5.988379 4.693240 4.942421 4.285517 2.484173 17 H 3.047211 1.729449 3.429428 5.260201 5.826683 18 B 2.249087 3.288373 3.092096 5.460939 6.921819 19 H 3.268652 3.755788 4.269095 6.599273 7.928118 20 H 2.712029 4.079381 2.719421 4.895677 6.561787 16 17 18 19 20 16 H 0.000000 17 H 4.884842 0.000000 18 B 6.726070 2.410533 0.000000 19 H 7.498097 2.765596 1.194201 0.000000 20 H 6.720865 2.994350 1.193592 2.049639 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9753944 1.0017841 0.8499336 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7381451786 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000019 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397404926 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16971373D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.08D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.42D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.52D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.02D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000029277 -0.000119646 0.000114107 2 6 0.000129581 0.000090463 0.000099674 3 6 0.000196091 0.000260665 -0.000057805 4 6 0.000108106 0.000204688 -0.000197930 5 6 -0.000048745 -0.000011325 -0.000183009 6 6 -0.000119459 -0.000167011 -0.000022752 7 1 -0.000020429 -0.000029603 -0.000000370 8 6 -0.000144493 -0.000271495 -0.000327923 9 6 -0.000081123 0.000129551 -0.000328525 10 1 0.000017783 0.000071121 -0.000055808 11 1 0.000004601 -0.000048564 -0.000066720 12 1 -0.000015678 -0.000061304 0.000009698 13 1 0.000013903 0.000025477 -0.000027285 14 1 0.000026913 0.000035628 -0.000006270 15 1 0.000016886 0.000010111 0.000017386 16 1 -0.000006883 -0.000021250 0.000019831 17 1 -0.000018533 -0.000047557 -0.000067848 18 5 -0.000044049 -0.000029906 0.000841295 19 1 -0.000016563 0.000059046 0.000106008 20 1 0.000031366 -0.000079087 0.000134248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841295 RMS 0.000156082 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000405( 1) 3 C 2 -0.000077( 2) 1 -0.000147( 20) 4 C 3 -0.000542( 3) 2 -0.001508( 21) 1 0.003768( 38) 0 5 C 4 -0.000529( 4) 3 -0.001565( 22) 2 0.001581( 39) 0 6 C 1 0.000374( 5) 2 0.001053( 23) 3 0.001646( 40) 0 7 H 6 0.000000( 6) 1 -0.000042( 24) 2 -0.000053( 41) 0 8 C 5 -0.000323( 7) 6 0.001544( 25) 1 0.000217( 42) 0 9 C 8 -0.000013( 8) 5 -0.001080( 26) 6 -0.001242( 43) 0 10 H 9 0.000018( 9) 8 -0.000078( 27) 5 0.000147( 44) 0 11 H 9 -0.000047( 10) 8 0.000043( 28) 5 0.000116( 45) 0 12 H 8 -0.000007( 11) 5 -0.000032( 29) 6 -0.000115( 46) 0 13 H 4 -0.000002( 12) 5 -0.000063( 30) 6 0.000045( 47) 0 14 H 3 -0.000006( 13) 4 -0.000055( 31) 5 0.000064( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000018( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000038( 50) 0 17 H 8 -0.000047( 16) 2 0.000087( 34) 3 -0.000216( 51) 0 18 B 9 -0.000107( 17) 2 -0.001259( 35) 3 0.003351( 52) 0 19 H 18 -0.000072( 18) 1 0.000166( 36) 2 0.000383( 53) 0 20 H 18 0.000099( 19) 19 0.000096( 37) 1 -0.000218( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003768333 RMS 0.000908831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.04287 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451718 -0.167188 -0.208916 2 6 0 -2.375306 -0.118062 1.180337 3 6 0 -1.129271 -0.049582 1.789894 4 6 0 0.033412 -0.032005 1.021219 5 6 0 -0.028039 -0.088494 -0.370293 6 6 0 -1.290762 -0.153251 -0.970093 7 1 0 -1.362294 -0.198923 -2.052151 8 6 0 1.192179 -0.070378 -1.273978 9 6 0 2.586585 -0.366041 -0.618080 10 1 0 3.171431 -0.966638 -1.316636 11 1 0 2.443950 -0.954873 0.289208 12 1 0 1.033520 -0.794638 -2.076205 13 1 0 0.991567 0.031359 1.521147 14 1 0 -1.055530 -0.007834 2.870432 15 1 0 -3.278117 -0.133510 1.779105 16 1 0 -3.416564 -0.221651 -0.699646 17 1 0 1.210812 0.901783 -1.789682 18 5 0 3.180978 1.054560 -0.401102 19 1 0 3.845103 1.563036 -1.253474 20 1 0 2.900062 1.704700 0.559656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392220 0.000000 3 C 2.399571 1.388832 0.000000 4 C 2.776216 2.415502 1.393916 0.000000 5 C 2.430320 2.813360 2.425002 1.394013 0.000000 6 C 1.388310 2.408698 2.766651 2.394464 1.399436 7 H 2.141347 3.388468 3.852001 3.379565 2.149669 8 C 3.797593 4.330461 3.844070 2.571409 1.518521 9 C 5.058799 5.283575 4.439152 3.052470 2.640964 10 H 5.786706 6.141763 5.384009 4.023216 3.450117 11 H 4.983587 4.971880 3.979889 2.682950 2.701163 12 H 4.003416 4.762658 4.492159 3.343031 2.129714 13 H 3.858595 3.387376 2.139330 1.082592 2.152094 14 H 3.384837 2.147180 1.083855 2.146151 3.400668 15 H 2.153207 1.083434 2.150512 3.398664 3.896787 16 H 1.083840 2.151577 3.385133 3.860009 3.407096 17 H 4.129848 4.766691 4.381146 3.187380 2.128395 18 B 5.766877 5.894768 4.959621 3.620883 3.406658 19 H 6.613224 6.887889 6.050373 4.716712 4.302184 20 H 5.721557 5.615801 4.563608 3.383322 3.557264 6 7 8 9 10 6 C 0.000000 7 H 1.085381 0.000000 8 C 2.502841 2.673464 0.000000 9 C 3.899104 4.204537 1.569071 0.000000 10 H 4.548940 4.656718 2.173140 1.091211 0.000000 11 H 4.022003 4.532208 2.189249 1.090981 1.762981 12 H 2.652762 2.468882 1.092380 2.172978 2.275345 13 H 3.383694 4.285108 2.804161 2.697832 3.714944 14 H 3.850469 4.935832 4.715107 5.055989 6.026444 15 H 3.392354 4.284062 5.413765 6.339976 7.202387 16 H 2.144027 2.459637 4.646854 6.005439 6.658630 17 H 2.835964 2.810928 1.100633 2.207437 2.749326 18 B 4.666799 4.993846 2.445959 1.555149 2.218903 19 H 5.422458 5.555120 3.115520 2.389336 2.618601 20 H 4.832713 5.349111 3.070827 2.402768 3.275691 11 12 13 14 15 11 H 0.000000 12 H 2.758652 0.000000 13 H 2.144701 3.691202 0.000000 14 H 4.450388 5.427006 2.452083 0.000000 15 H 5.969630 5.821573 4.280646 2.479251 0.000000 16 H 5.988411 4.693237 4.942424 4.285517 2.484178 17 H 3.047881 1.729558 3.430349 5.261213 5.827397 18 B 2.248902 3.291972 3.087961 5.457070 6.919879 19 H 3.268480 3.760387 4.264648 6.594727 7.925595 20 H 2.711920 4.083923 2.714201 4.890722 6.560181 16 17 18 19 20 16 H 0.000000 17 H 4.884965 0.000000 18 B 6.726470 2.415171 0.000000 19 H 7.498242 2.768440 1.194214 0.000000 20 H 6.722829 3.002936 1.193588 2.049538 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9730059 1.0021244 0.8499790 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7331146488 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000019 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397422491 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17098668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-02 6.10D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.46D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.51D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.02D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000027941 -0.000115077 0.000113845 2 6 0.000131187 0.000094355 0.000099271 3 6 0.000197816 0.000260304 -0.000058437 4 6 0.000109778 0.000200870 -0.000198633 5 6 -0.000047434 -0.000014149 -0.000183502 6 6 -0.000118298 -0.000165789 -0.000023055 7 1 -0.000020346 -0.000029438 -0.000000385 8 6 -0.000143463 -0.000278543 -0.000328389 9 6 -0.000079690 0.000131581 -0.000328211 10 1 0.000018200 0.000072247 -0.000055961 11 1 0.000005371 -0.000048748 -0.000067132 12 1 -0.000015416 -0.000062304 0.000010188 13 1 0.000014064 0.000024843 -0.000027356 14 1 0.000027077 0.000035534 -0.000006333 15 1 0.000017024 0.000010669 0.000017353 16 1 -0.000006789 -0.000020585 0.000019825 17 1 -0.000018604 -0.000048524 -0.000068368 18 5 -0.000054677 -0.000027404 0.000844313 19 1 -0.000020352 0.000060812 0.000105357 20 1 0.000032492 -0.000080653 0.000135610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844313 RMS 0.000156634 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000407( 1) 3 C 2 -0.000081( 2) 1 -0.000165( 20) 4 C 3 -0.000549( 3) 2 -0.001536( 21) 1 0.003784( 38) 0 5 C 4 -0.000533( 4) 3 -0.001589( 22) 2 0.001594( 39) 0 6 C 1 0.000377( 5) 2 0.001055( 23) 3 0.001661( 40) 0 7 H 6 0.000000( 6) 1 -0.000042( 24) 2 -0.000052( 41) 0 8 C 5 -0.000332( 7) 6 0.001550( 25) 1 0.000218( 42) 0 9 C 8 -0.000024( 8) 5 -0.001090( 26) 6 -0.001259( 43) 0 10 H 9 0.000018( 9) 8 -0.000078( 27) 5 0.000149( 44) 0 11 H 9 -0.000047( 10) 8 0.000045( 28) 5 0.000116( 45) 0 12 H 8 -0.000007( 11) 5 -0.000031( 29) 6 -0.000117( 46) 0 13 H 4 -0.000002( 12) 5 -0.000063( 30) 6 0.000044( 47) 0 14 H 3 -0.000006( 13) 4 -0.000055( 31) 5 0.000063( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000019( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000036( 50) 0 17 H 8 -0.000048( 16) 2 0.000088( 34) 3 -0.000218( 51) 0 18 B 9 -0.000105( 17) 2 -0.001304( 35) 3 0.003346( 52) 0 19 H 18 -0.000074( 18) 1 0.000159( 36) 2 0.000392( 53) 0 20 H 18 0.000099( 19) 19 0.000097( 37) 1 -0.000222( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003784084 RMS 0.000914646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.08266 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451826 -0.167634 -0.208467 2 6 0 -2.374785 -0.117682 1.180729 3 6 0 -1.128485 -0.048553 1.789662 4 6 0 0.033849 -0.031219 1.020433 5 6 0 -0.028224 -0.088556 -0.371019 6 6 0 -1.291227 -0.153903 -0.970185 7 1 0 -1.363251 -0.200305 -2.052181 8 6 0 1.191614 -0.071490 -1.275271 9 6 0 2.586269 -0.365512 -0.619381 10 1 0 3.172369 -0.963295 -1.319371 11 1 0 2.444186 -0.957250 0.286166 12 1 0 1.032786 -0.797651 -2.075772 13 1 0 0.992240 0.032513 1.519862 14 1 0 -1.054251 -0.006163 2.870141 15 1 0 -3.277316 -0.132995 1.779923 16 1 0 -3.416887 -0.222604 -0.698717 17 1 0 1.209933 0.899517 -1.792938 18 5 0 3.180723 1.054443 -0.397464 19 1 0 3.844107 1.565972 -1.248602 20 1 0 2.901572 1.700984 0.566226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392227 0.000000 3 C 2.399569 1.388827 0.000000 4 C 2.776217 2.415510 1.393928 0.000000 5 C 2.430334 2.813382 2.425019 1.394015 0.000000 6 C 1.388305 2.408701 2.766647 2.394459 1.399445 7 H 2.141341 3.388471 3.851999 3.379561 2.149672 8 C 3.797626 4.330504 3.844112 2.571438 1.518541 9 C 5.058696 5.283358 4.438845 3.052145 2.640826 10 H 5.787810 6.143003 5.385182 4.024147 3.450845 11 H 4.983883 4.972686 3.981232 2.684475 2.701727 12 H 4.003282 4.762216 4.491527 3.342421 2.129493 13 H 3.858597 3.387393 2.139355 1.082592 2.152077 14 H 3.384837 2.147175 1.083856 2.146162 3.400682 15 H 2.153214 1.083434 2.150511 3.398675 3.896810 16 H 1.083841 2.151581 3.385130 3.860011 3.407109 17 H 4.130113 4.767346 4.382015 3.188180 2.128655 18 B 5.766697 5.893067 4.956753 3.618275 3.406536 19 H 6.612567 6.885562 6.046852 4.713556 4.301461 20 H 5.722827 5.614722 4.560596 3.380927 3.558734 6 7 8 9 10 6 C 0.000000 7 H 1.085383 0.000000 8 C 2.502872 2.673484 0.000000 9 C 3.899079 4.204630 1.568982 0.000000 10 H 4.549806 4.657361 2.172706 1.091258 0.000000 11 H 4.022076 4.531821 2.188970 1.091034 1.762962 12 H 2.652880 2.469488 1.092400 2.172815 2.275389 13 H 3.383682 4.285094 2.804163 2.697352 3.715621 14 H 3.850466 4.935831 4.715147 5.055618 6.027638 15 H 3.392356 4.284063 5.413809 6.339743 7.203711 16 H 2.144026 2.459631 4.646884 6.005381 6.659740 17 H 2.835915 2.810354 1.100531 2.207223 2.746905 18 B 4.667596 4.996016 2.448434 1.555280 2.218388 19 H 5.422836 5.557163 3.117325 2.389291 2.617906 20 H 4.835362 5.353472 3.075180 2.403224 3.275239 11 12 13 14 15 11 H 0.000000 12 H 2.756133 0.000000 13 H 2.147041 3.690447 0.000000 14 H 4.452028 5.426254 2.452116 0.000000 15 H 5.970451 5.821094 4.280670 2.479250 0.000000 16 H 5.988479 4.693245 4.942427 4.285516 2.484184 17 H 3.048546 1.729668 3.431286 5.262232 5.828105 18 B 2.248721 3.295542 3.083819 5.453177 6.917897 19 H 3.268324 3.764897 4.260168 6.590111 7.922949 20 H 2.711797 4.088482 2.709015 4.885786 6.558597 16 17 18 19 20 16 H 0.000000 17 H 4.885073 0.000000 18 B 6.726817 2.419786 0.000000 19 H 7.498228 2.771163 1.194226 0.000000 20 H 6.724819 3.011585 1.193583 2.049439 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9705962 1.0024723 0.8500297 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7284683504 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000020 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397440160 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17225818D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-02 6.12D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.49D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.50D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.03D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000026670 -0.000110511 0.000113592 2 6 0.000132756 0.000098211 0.000098882 3 6 0.000199516 0.000259931 -0.000059076 4 6 0.000111415 0.000197060 -0.000199366 5 6 -0.000046176 -0.000016982 -0.000184026 6 6 -0.000117216 -0.000164554 -0.000023365 7 1 -0.000020271 -0.000029272 -0.000000401 8 6 -0.000142499 -0.000285783 -0.000328917 9 6 -0.000078322 0.000133837 -0.000327897 10 1 0.000018615 0.000073406 -0.000056119 11 1 0.000006156 -0.000048921 -0.000067549 12 1 -0.000015155 -0.000063348 0.000010703 13 1 0.000014223 0.000024206 -0.000027430 14 1 0.000027241 0.000035439 -0.000006395 15 1 0.000017161 0.000011221 0.000017323 16 1 -0.000006702 -0.000019921 0.000019821 17 1 -0.000018687 -0.000049528 -0.000068920 18 5 -0.000064965 -0.000024844 0.000847437 19 1 -0.000024224 0.000062628 0.000104682 20 1 0.000033804 -0.000082277 0.000137020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847437 RMS 0.000157238 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000409( 1) 3 C 2 -0.000084( 2) 1 -0.000182( 20) 4 C 3 -0.000556( 3) 2 -0.001563( 21) 1 0.003801( 38) 0 5 C 4 -0.000536( 4) 3 -0.001613( 22) 2 0.001607( 39) 0 6 C 1 0.000380( 5) 2 0.001057( 23) 3 0.001675( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000052( 41) 0 8 C 5 -0.000340( 7) 6 0.001556( 25) 1 0.000219( 42) 0 9 C 8 -0.000036( 8) 5 -0.001100( 26) 6 -0.001276( 43) 0 10 H 9 0.000018( 9) 8 -0.000078( 27) 5 0.000151( 44) 0 11 H 9 -0.000047( 10) 8 0.000047( 28) 5 0.000116( 45) 0 12 H 8 -0.000008( 11) 5 -0.000031( 29) 6 -0.000119( 46) 0 13 H 4 -0.000001( 12) 5 -0.000063( 30) 6 0.000043( 47) 0 14 H 3 -0.000006( 13) 4 -0.000056( 31) 5 0.000063( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000020( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000035( 50) 0 17 H 8 -0.000049( 16) 2 0.000089( 34) 3 -0.000219( 51) 0 18 B 9 -0.000102( 17) 2 -0.001348( 35) 3 0.003342( 52) 0 19 H 18 -0.000076( 18) 1 0.000151( 36) 2 0.000401( 53) 0 20 H 18 0.000100( 19) 19 0.000097( 37) 1 -0.000227( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003801282 RMS 0.000920678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.12245 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451928 -0.168059 -0.208022 2 6 0 -2.374261 -0.117288 1.181117 3 6 0 -1.127698 -0.047533 1.789428 4 6 0 0.034289 -0.030452 1.019648 5 6 0 -0.028403 -0.088629 -0.371742 6 6 0 -1.291685 -0.154547 -0.970277 7 1 0 -1.364199 -0.201671 -2.052211 8 6 0 1.191055 -0.072625 -1.276558 9 6 0 2.585960 -0.364977 -0.620672 10 1 0 3.173322 -0.959918 -1.322098 11 1 0 2.444458 -0.959620 0.283124 12 1 0 1.032069 -0.800695 -2.075317 13 1 0 0.992916 0.033630 1.518581 14 1 0 -1.052972 -0.004508 2.869850 15 1 0 -3.276513 -0.132457 1.780735 16 1 0 -3.417205 -0.223521 -0.697794 17 1 0 1.209054 0.897218 -1.796200 18 5 0 3.180426 1.054338 -0.393836 19 1 0 3.842937 1.568978 -1.243795 20 1 0 2.903135 1.697218 0.572830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392234 0.000000 3 C 2.399566 1.388823 0.000000 4 C 2.776218 2.415518 1.393940 0.000000 5 C 2.430347 2.813405 2.425036 1.394017 0.000000 6 C 1.388301 2.408704 2.766644 2.394454 1.399454 7 H 2.141335 3.388474 3.851997 3.379556 2.149675 8 C 3.797657 4.330547 3.844154 2.571468 1.518560 9 C 5.058594 5.283141 4.438537 3.051816 2.640686 10 H 5.788924 6.144248 5.386354 4.025072 3.451573 11 H 4.984214 4.973527 3.982607 2.686026 2.702316 12 H 4.003156 4.761774 4.490892 3.341804 2.129273 13 H 3.858599 3.387409 2.139381 1.082592 2.152060 14 H 3.384837 2.147171 1.083857 2.146172 3.400697 15 H 2.153221 1.083435 2.150510 3.398686 3.896832 16 H 1.083841 2.151586 3.385128 3.860012 3.407123 17 H 4.130365 4.767996 4.382887 3.188989 2.128914 18 B 5.766471 5.891327 4.953857 3.615645 3.406383 19 H 6.611766 6.883113 6.043241 4.710324 4.300629 20 H 5.724132 5.613676 4.557619 3.378575 3.560250 6 7 8 9 10 6 C 0.000000 7 H 1.085384 0.000000 8 C 2.502902 2.673502 0.000000 9 C 3.899056 4.204727 1.568890 0.000000 10 H 4.550680 4.658014 2.172267 1.091305 0.000000 11 H 4.022179 4.531461 2.188695 1.091086 1.762946 12 H 2.653009 2.470114 1.092419 2.172653 2.275446 13 H 3.383671 4.285080 2.804166 2.696865 3.716284 14 H 3.850464 4.935830 4.715187 5.055245 6.028830 15 H 3.392359 4.284065 5.413851 6.339512 7.205042 16 H 2.144023 2.459625 4.646912 6.005326 6.660861 17 H 2.835852 2.809756 1.100430 2.207005 2.744462 18 B 4.668348 4.998138 2.450885 1.555410 2.217870 19 H 5.423071 5.559046 3.119040 2.389238 2.617218 20 H 4.838051 5.357869 3.079577 2.403684 3.274771 11 12 13 14 15 11 H 0.000000 12 H 2.753606 0.000000 13 H 2.149390 3.689680 0.000000 14 H 4.453696 5.425494 2.452150 0.000000 15 H 5.971310 5.820615 4.280693 2.479249 0.000000 16 H 5.988583 4.693265 4.942430 4.285516 2.484189 17 H 3.049206 1.729779 3.432241 5.263259 5.828809 18 B 2.248544 3.299085 3.079673 5.449262 6.915874 19 H 3.268185 3.769317 4.255659 6.585427 7.920179 20 H 2.711661 4.093060 2.703869 4.880877 6.557042 16 17 18 19 20 16 H 0.000000 17 H 4.885164 0.000000 18 B 6.727113 2.424380 0.000000 19 H 7.498054 2.773761 1.194238 0.000000 20 H 6.726843 3.020301 1.193578 2.049341 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9681663 1.0028272 0.8500854 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7241795203 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000009 Rot= 1.000000 -0.000020 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397457940 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17352540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.14D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.53D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.49D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.03D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000025458 -0.000105949 0.000113347 2 6 0.000134291 0.000102035 0.000098505 3 6 0.000201195 0.000259552 -0.000059724 4 6 0.000113022 0.000193260 -0.000200131 5 6 -0.000044968 -0.000019824 -0.000184584 6 6 -0.000116208 -0.000163310 -0.000023683 7 1 -0.000020205 -0.000029105 -0.000000417 8 6 -0.000141600 -0.000293215 -0.000329506 9 6 -0.000077024 0.000136315 -0.000327578 10 1 0.000019028 0.000074600 -0.000056280 11 1 0.000006956 -0.000049084 -0.000067971 12 1 -0.000014897 -0.000064435 0.000011244 13 1 0.000014381 0.000023569 -0.000027506 14 1 0.000027405 0.000035342 -0.000006459 15 1 0.000017295 0.000011768 0.000017295 16 1 -0.000006620 -0.000019256 0.000019819 17 1 -0.000018781 -0.000050568 -0.000069503 18 5 -0.000074931 -0.000022227 0.000850670 19 1 -0.000028189 0.000064497 0.000103984 20 1 0.000035307 -0.000083965 0.000138479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850670 RMS 0.000157896 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000410( 1) 3 C 2 -0.000088( 2) 1 -0.000198( 20) 4 C 3 -0.000564( 3) 2 -0.001589( 21) 1 0.003820( 38) 0 5 C 4 -0.000540( 4) 3 -0.001636( 22) 2 0.001622( 39) 0 6 C 1 0.000383( 5) 2 0.001059( 23) 3 0.001691( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000052( 41) 0 8 C 5 -0.000349( 7) 6 0.001562( 25) 1 0.000220( 42) 0 9 C 8 -0.000047( 8) 5 -0.001109( 26) 6 -0.001294( 43) 0 10 H 9 0.000018( 9) 8 -0.000078( 27) 5 0.000154( 44) 0 11 H 9 -0.000047( 10) 8 0.000049( 28) 5 0.000117( 45) 0 12 H 8 -0.000008( 11) 5 -0.000030( 29) 6 -0.000121( 46) 0 13 H 4 -0.000001( 12) 5 -0.000064( 30) 6 0.000041( 47) 0 14 H 3 -0.000006( 13) 4 -0.000056( 31) 5 0.000063( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000021( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000034( 50) 0 17 H 8 -0.000050( 16) 2 0.000091( 34) 3 -0.000221( 51) 0 18 B 9 -0.000100( 17) 2 -0.001391( 35) 3 0.003339( 52) 0 19 H 18 -0.000078( 18) 1 0.000142( 36) 2 0.000410( 53) 0 20 H 18 0.000101( 19) 19 0.000097( 37) 1 -0.000232( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003819883 RMS 0.000926923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.16224 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452025 -0.168463 -0.207580 2 6 0 -2.373735 -0.116883 1.181500 3 6 0 -1.126910 -0.046521 1.789194 4 6 0 0.034733 -0.029706 1.018866 5 6 0 -0.028576 -0.088713 -0.372463 6 6 0 -1.292137 -0.155182 -0.970370 7 1 0 -1.365137 -0.203020 -2.052241 8 6 0 1.190504 -0.073781 -1.277838 9 6 0 2.585658 -0.364436 -0.621953 10 1 0 3.174288 -0.956509 -1.324815 11 1 0 2.444765 -0.961983 0.280083 12 1 0 1.031369 -0.803771 -2.074841 13 1 0 0.993594 0.034711 1.517305 14 1 0 -1.051694 -0.002868 2.869557 15 1 0 -3.275710 -0.131898 1.781540 16 1 0 -3.417516 -0.224400 -0.696878 17 1 0 1.208178 0.894886 -1.799470 18 5 0 3.180090 1.054244 -0.390218 19 1 0 3.841590 1.572052 -1.239057 20 1 0 2.904761 1.693400 0.579467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392241 0.000000 3 C 2.399564 1.388818 0.000000 4 C 2.776218 2.415526 1.393952 0.000000 5 C 2.430361 2.813426 2.425053 1.394018 0.000000 6 C 1.388296 2.408707 2.766641 2.394449 1.399463 7 H 2.141330 3.388476 3.851995 3.379552 2.149678 8 C 3.797688 4.330589 3.844195 2.571498 1.518579 9 C 5.058494 5.282925 4.438227 3.051483 2.640546 10 H 5.790046 6.145498 5.387526 4.025993 3.452301 11 H 4.984580 4.974403 3.984012 2.687601 2.702930 12 H 4.003037 4.761334 4.490252 3.341180 2.129056 13 H 3.858601 3.387425 2.139406 1.082592 2.152043 14 H 3.384837 2.147167 1.083858 2.146183 3.400711 15 H 2.153228 1.083435 2.150509 3.398697 3.896854 16 H 1.083842 2.151591 3.385125 3.860013 3.407136 17 H 4.130606 4.768643 4.383764 3.189806 2.129172 18 B 5.766202 5.889550 4.950936 3.612995 3.406200 19 H 6.610819 6.880542 6.039542 4.707017 4.299686 20 H 5.725481 5.612672 4.554683 3.376274 3.561820 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.502932 2.673519 0.000000 9 C 3.899035 4.204826 1.568796 0.000000 10 H 4.551561 4.658678 2.171823 1.091354 0.000000 11 H 4.022312 4.531127 2.188422 1.091138 1.762933 12 H 2.653149 2.470759 1.092439 2.172491 2.275516 13 H 3.383660 4.285066 2.804170 2.696370 3.716933 14 H 3.850461 4.935829 4.715227 5.054869 6.030018 15 H 3.392361 4.284066 5.413893 6.339281 7.206379 16 H 2.144021 2.459619 4.646940 6.005274 6.661995 17 H 2.835775 2.809135 1.100331 2.206783 2.741998 18 B 4.669057 5.000212 2.453316 1.555539 2.217348 19 H 5.423161 5.560769 3.120661 2.389177 2.616537 20 H 4.840785 5.362306 3.084022 2.404147 3.274287 11 12 13 14 15 11 H 0.000000 12 H 2.751070 0.000000 13 H 2.151747 3.688901 0.000000 14 H 4.455391 5.424728 2.452183 0.000000 15 H 5.972206 5.820138 4.280717 2.479249 0.000000 16 H 5.988724 4.693296 4.942432 4.285516 2.484194 17 H 3.049861 1.729892 3.433212 5.264294 5.829508 18 B 2.248372 3.302601 3.075525 5.445330 6.913813 19 H 3.268063 3.773647 4.251121 6.580677 7.917285 20 H 2.711511 4.097660 2.698768 4.876000 6.555525 16 17 18 19 20 16 H 0.000000 17 H 4.885238 0.000000 18 B 6.727360 2.428955 0.000000 19 H 7.497721 2.776234 1.194251 0.000000 20 H 6.728908 3.029086 1.193573 2.049245 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9657169 1.0031887 0.8501459 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7202229013 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000027 -0.000059 -0.000010 Rot= 1.000000 -0.000020 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397475840 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17478496D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.16D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.57D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.04D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000024303 -0.000101391 0.000113108 2 6 0.000135796 0.000105832 0.000098140 3 6 0.000202858 0.000259172 -0.000060382 4 6 0.000114603 0.000189471 -0.000200928 5 6 -0.000043808 -0.000022680 -0.000185178 6 6 -0.000115272 -0.000162062 -0.000024013 7 1 -0.000020147 -0.000028938 -0.000000435 8 6 -0.000140763 -0.000300838 -0.000330154 9 6 -0.000075801 0.000139009 -0.000327251 10 1 0.000019440 0.000075829 -0.000056446 11 1 0.000007771 -0.000049239 -0.000068400 12 1 -0.000014641 -0.000065562 0.000011808 13 1 0.000014537 0.000022930 -0.000027584 14 1 0.000027570 0.000035245 -0.000006523 15 1 0.000017428 0.000012310 0.000017269 16 1 -0.000006544 -0.000018591 0.000019818 17 1 -0.000018886 -0.000051643 -0.000070114 18 5 -0.000084592 -0.000019556 0.000854018 19 1 -0.000032256 0.000066424 0.000103260 20 1 0.000037010 -0.000085721 0.000139988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854018 RMS 0.000158606 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000412( 1) 3 C 2 -0.000091( 2) 1 -0.000213( 20) 4 C 3 -0.000571( 3) 2 -0.001615( 21) 1 0.003840( 38) 0 5 C 4 -0.000543( 4) 3 -0.001658( 22) 2 0.001637( 39) 0 6 C 1 0.000386( 5) 2 0.001062( 23) 3 0.001707( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000052( 41) 0 8 C 5 -0.000357( 7) 6 0.001569( 25) 1 0.000221( 42) 0 9 C 8 -0.000058( 8) 5 -0.001118( 26) 6 -0.001313( 43) 0 10 H 9 0.000017( 9) 8 -0.000078( 27) 5 0.000156( 44) 0 11 H 9 -0.000048( 10) 8 0.000050( 28) 5 0.000117( 45) 0 12 H 8 -0.000009( 11) 5 -0.000030( 29) 6 -0.000123( 46) 0 13 H 4 -0.000001( 12) 5 -0.000064( 30) 6 0.000040( 47) 0 14 H 3 -0.000006( 13) 4 -0.000056( 31) 5 0.000063( 48) 0 15 H 2 -0.000006( 14) 1 0.000048( 32) 6 -0.000022( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000033( 50) 0 17 H 8 -0.000051( 16) 2 0.000092( 34) 3 -0.000223( 51) 0 18 B 9 -0.000097( 17) 2 -0.001432( 35) 3 0.003336( 52) 0 19 H 18 -0.000079( 18) 1 0.000133( 36) 2 0.000420( 53) 0 20 H 18 0.000102( 19) 19 0.000096( 37) 1 -0.000237( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003839846 RMS 0.000933379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.20203 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452117 -0.168847 -0.207143 2 6 0 -2.373206 -0.116466 1.181880 3 6 0 -1.126121 -0.045518 1.788959 4 6 0 0.035179 -0.028979 1.018087 5 6 0 -0.028743 -0.088807 -0.373181 6 6 0 -1.292581 -0.155807 -0.970463 7 1 0 -1.366066 -0.204351 -2.052272 8 6 0 1.189960 -0.074959 -1.279112 9 6 0 2.585363 -0.363887 -0.623223 10 1 0 3.175268 -0.953068 -1.327523 11 1 0 2.445108 -0.964337 0.277044 12 1 0 1.030685 -0.806879 -2.074342 13 1 0 0.994275 0.035754 1.516034 14 1 0 -1.050418 -0.001244 2.869263 15 1 0 -3.274906 -0.131318 1.782338 16 1 0 -3.417821 -0.225243 -0.695967 17 1 0 1.207302 0.892521 -1.802745 18 5 0 3.179715 1.054161 -0.386612 19 1 0 3.840065 1.575195 -1.234391 20 1 0 2.906456 1.689531 0.586135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392248 0.000000 3 C 2.399562 1.388813 0.000000 4 C 2.776219 2.415534 1.393964 0.000000 5 C 2.430374 2.813448 2.425069 1.394020 0.000000 6 C 1.388291 2.408709 2.766638 2.394445 1.399472 7 H 2.141324 3.388480 3.851994 3.379548 2.149682 8 C 3.797717 4.330630 3.844236 2.571527 1.518598 9 C 5.058395 5.282710 4.437915 3.051147 2.640405 10 H 5.791175 6.146753 5.388696 4.026907 3.453028 11 H 4.984983 4.975316 3.985447 2.689200 2.703569 12 H 4.002927 4.760896 4.489607 3.340550 2.128841 13 H 3.858603 3.387441 2.139432 1.082592 2.152026 14 H 3.384837 2.147162 1.083858 2.146194 3.400725 15 H 2.153236 1.083436 2.150508 3.398708 3.896876 16 H 1.083843 2.151596 3.385122 3.860015 3.407148 17 H 4.130835 4.769285 4.384646 3.190631 2.129428 18 B 5.765890 5.887739 4.947992 3.610329 3.405989 19 H 6.609725 6.877849 6.035756 4.703635 4.298634 20 H 5.726881 5.611717 4.551797 3.374032 3.563449 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.502960 2.673535 0.000000 9 C 3.899016 4.204929 1.568700 0.000000 10 H 4.552449 4.659351 2.171375 1.091402 0.000000 11 H 4.022476 4.530821 2.188153 1.091188 1.762922 12 H 2.653301 2.471425 1.092459 2.172329 2.275598 13 H 3.383648 4.285052 2.804174 2.695867 3.717569 14 H 3.850459 4.935828 4.715267 5.054491 6.031202 15 H 3.392363 4.284068 5.413933 6.339051 7.207721 16 H 2.144019 2.459613 4.646966 6.005226 6.663139 17 H 2.835684 2.808490 1.100232 2.206555 2.739512 18 B 4.669726 5.002240 2.455727 1.555667 2.216822 19 H 5.423106 5.562330 3.122189 2.389109 2.615863 20 H 4.843572 5.366790 3.088516 2.404615 3.273786 11 12 13 14 15 11 H 0.000000 12 H 2.748527 0.000000 13 H 2.154112 3.688111 0.000000 14 H 4.457113 5.423954 2.452217 0.000000 15 H 5.973139 5.819663 4.280740 2.479248 0.000000 16 H 5.988903 4.693338 4.942435 4.285515 2.484199 17 H 3.050509 1.730005 3.434200 5.265338 5.830202 18 B 2.248204 3.306090 3.071379 5.441382 6.911717 19 H 3.267960 3.777884 4.246556 6.575862 7.914268 20 H 2.711346 4.102283 2.693721 4.871166 6.554055 16 17 18 19 20 16 H 0.000000 17 H 4.885296 0.000000 18 B 6.727560 2.433510 0.000000 19 H 7.497225 2.778580 1.194264 0.000000 20 H 6.731020 3.037944 1.193567 2.049149 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9632492 1.0035564 0.8502108 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7165746297 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000059 -0.000010 Rot= 1.000000 -0.000021 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397493869 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17603344D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.18D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 4.61D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.47D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.04D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000023200 -0.000096838 0.000112875 2 6 0.000137276 0.000109605 0.000097785 3 6 0.000204506 0.000258797 -0.000061052 4 6 0.000116161 0.000185696 -0.000201761 5 6 -0.000042693 -0.000025549 -0.000185808 6 6 -0.000114405 -0.000160813 -0.000024354 7 1 -0.000020097 -0.000028772 -0.000000454 8 6 -0.000139985 -0.000308654 -0.000330864 9 6 -0.000074661 0.000141915 -0.000326913 10 1 0.000019850 0.000077095 -0.000056616 11 1 0.000008602 -0.000049388 -0.000068837 12 1 -0.000014387 -0.000066730 0.000012395 13 1 0.000014692 0.000022290 -0.000027667 14 1 0.000027736 0.000035148 -0.000006588 15 1 0.000017560 0.000012848 0.000017246 16 1 -0.000006474 -0.000017927 0.000019819 17 1 -0.000019001 -0.000052752 -0.000070754 18 5 -0.000093961 -0.000016832 0.000857486 19 1 -0.000036438 0.000068411 0.000102511 20 1 0.000038920 -0.000087550 0.000141550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857486 RMS 0.000159370 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000414( 1) 3 C 2 -0.000094( 2) 1 -0.000228( 20) 4 C 3 -0.000578( 3) 2 -0.001640( 21) 1 0.003861( 38) 0 5 C 4 -0.000547( 4) 3 -0.001680( 22) 2 0.001652( 39) 0 6 C 1 0.000389( 5) 2 0.001065( 23) 3 0.001724( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000051( 41) 0 8 C 5 -0.000365( 7) 6 0.001576( 25) 1 0.000222( 42) 0 9 C 8 -0.000068( 8) 5 -0.001127( 26) 6 -0.001333( 43) 0 10 H 9 0.000017( 9) 8 -0.000078( 27) 5 0.000158( 44) 0 11 H 9 -0.000048( 10) 8 0.000052( 28) 5 0.000117( 45) 0 12 H 8 -0.000010( 11) 5 -0.000029( 29) 6 -0.000125( 46) 0 13 H 4 -0.000001( 12) 5 -0.000064( 30) 6 0.000039( 47) 0 14 H 3 -0.000006( 13) 4 -0.000057( 31) 5 0.000063( 48) 0 15 H 2 -0.000006( 14) 1 0.000049( 32) 6 -0.000023( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000032( 50) 0 17 H 8 -0.000052( 16) 2 0.000093( 34) 3 -0.000225( 51) 0 18 B 9 -0.000095( 17) 2 -0.001473( 35) 3 0.003334( 52) 0 19 H 18 -0.000081( 18) 1 0.000123( 36) 2 0.000430( 53) 0 20 H 18 0.000103( 19) 19 0.000095( 37) 1 -0.000242( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003861136 RMS 0.000940044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.24182 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452204 -0.169211 -0.206710 2 6 0 -2.372676 -0.116037 1.182255 3 6 0 -1.125331 -0.044524 1.788723 4 6 0 0.035629 -0.028273 1.017310 5 6 0 -0.028905 -0.088911 -0.373896 6 6 0 -1.293019 -0.156423 -0.970557 7 1 0 -1.366987 -0.205665 -2.052303 8 6 0 1.189422 -0.076158 -1.280379 9 6 0 2.585074 -0.363331 -0.624483 10 1 0 3.176259 -0.949594 -1.330219 11 1 0 2.445487 -0.966680 0.274008 12 1 0 1.030017 -0.810018 -2.073821 13 1 0 0.994957 0.036760 1.514769 14 1 0 -1.049144 0.000362 2.868969 15 1 0 -3.274102 -0.130718 1.783129 16 1 0 -3.418121 -0.226048 -0.695064 17 1 0 1.206428 0.890124 -1.806027 18 5 0 3.179305 1.054090 -0.383020 19 1 0 3.838359 1.578408 -1.229798 20 1 0 2.908229 1.685610 0.592834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392256 0.000000 3 C 2.399560 1.388807 0.000000 4 C 2.776220 2.415542 1.393976 0.000000 5 C 2.430386 2.813469 2.425086 1.394021 0.000000 6 C 1.388285 2.408712 2.766635 2.394440 1.399481 7 H 2.141318 3.388483 3.851992 3.379545 2.149685 8 C 3.797745 4.330670 3.844277 2.571557 1.518616 9 C 5.058299 5.282494 4.437602 3.050806 2.640263 10 H 5.792311 6.148010 5.389863 4.027814 3.453752 11 H 4.985421 4.976263 3.986913 2.690822 2.704232 12 H 4.002824 4.760458 4.488958 3.339913 2.128627 13 H 3.858605 3.387457 2.139458 1.082592 2.152009 14 H 3.384838 2.147158 1.083859 2.146204 3.400739 15 H 2.153243 1.083436 2.150506 3.398719 3.896897 16 H 1.083844 2.151601 3.385119 3.860016 3.407161 17 H 4.131052 4.769924 4.385532 3.191465 2.129684 18 B 5.765539 5.885896 4.945029 3.607649 3.405751 19 H 6.608484 6.875035 6.031882 4.700178 4.297470 20 H 5.728339 5.610820 4.548969 3.371855 3.565143 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 C 2.502988 2.673549 0.000000 9 C 3.898998 4.205035 1.568602 0.000000 10 H 4.553342 4.660034 2.170921 1.091452 0.000000 11 H 4.022671 4.530543 2.187886 1.091238 1.762913 12 H 2.653464 2.472111 1.092479 2.172168 2.275694 13 H 3.383638 4.285038 2.804179 2.695356 3.718189 14 H 3.850457 4.935827 4.715307 5.054109 6.032382 15 H 3.392365 4.284069 5.413973 6.338821 7.209068 16 H 2.144016 2.459607 4.646990 6.005180 6.664293 17 H 2.835578 2.807822 1.100134 2.206323 2.737004 18 B 4.670356 5.004224 2.458118 1.555795 2.216291 19 H 5.422904 5.563727 3.123622 2.389033 2.615197 20 H 4.846418 5.371326 3.093065 2.405088 3.273266 11 12 13 14 15 11 H 0.000000 12 H 2.745978 0.000000 13 H 2.156482 3.687308 0.000000 14 H 4.458861 5.423172 2.452250 0.000000 15 H 5.974109 5.819188 4.280763 2.479247 0.000000 16 H 5.989118 4.693392 4.942438 4.285515 2.484204 17 H 3.051152 1.730120 3.435205 5.266390 5.830892 18 B 2.248041 3.309553 3.067237 5.437421 6.909590 19 H 3.267874 3.782028 4.241965 6.570983 7.911128 20 H 2.711166 4.106931 2.688732 4.866379 6.552638 16 17 18 19 20 16 H 0.000000 17 H 4.885338 0.000000 18 B 6.727715 2.438048 0.000000 19 H 7.496567 2.780798 1.194276 0.000000 20 H 6.733188 3.046877 1.193562 2.049055 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9607638 1.0039298 0.8502800 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7132121262 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000059 -0.000010 Rot= 1.000000 -0.000021 -0.000012 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397512037 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17726711D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.19D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.64D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-12 2.46D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.04D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000022148 -0.000092291 0.000112647 2 6 0.000138734 0.000113360 0.000097440 3 6 0.000206146 0.000258432 -0.000061735 4 6 0.000117698 0.000181938 -0.000202632 5 6 -0.000041622 -0.000028435 -0.000186479 6 6 -0.000113605 -0.000159569 -0.000024708 7 1 -0.000020055 -0.000028607 -0.000000474 8 6 -0.000139266 -0.000316662 -0.000331635 9 6 -0.000073611 0.000145031 -0.000326559 10 1 0.000020259 0.000078399 -0.000056792 11 1 0.000009448 -0.000049530 -0.000069280 12 1 -0.000014135 -0.000067938 0.000013005 13 1 0.000014846 0.000021649 -0.000027752 14 1 0.000027903 0.000035052 -0.000006654 15 1 0.000017691 0.000013382 0.000017224 16 1 -0.000006408 -0.000017263 0.000019822 17 1 -0.000019125 -0.000053896 -0.000071420 18 5 -0.000103051 -0.000014058 0.000861081 19 1 -0.000040746 0.000070463 0.000101736 20 1 0.000041046 -0.000089457 0.000143166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861081 RMS 0.000160188 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000416( 1) 3 C 2 -0.000097( 2) 1 -0.000243( 20) 4 C 3 -0.000585( 3) 2 -0.001664( 21) 1 0.003884( 38) 0 5 C 4 -0.000551( 4) 3 -0.001702( 22) 2 0.001669( 39) 0 6 C 1 0.000392( 5) 2 0.001068( 23) 3 0.001742( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000051( 41) 0 8 C 5 -0.000373( 7) 6 0.001584( 25) 1 0.000224( 42) 0 9 C 8 -0.000078( 8) 5 -0.001135( 26) 6 -0.001353( 43) 0 10 H 9 0.000017( 9) 8 -0.000078( 27) 5 0.000161( 44) 0 11 H 9 -0.000048( 10) 8 0.000054( 28) 5 0.000117( 45) 0 12 H 8 -0.000010( 11) 5 -0.000029( 29) 6 -0.000128( 46) 0 13 H 4 -0.000001( 12) 5 -0.000065( 30) 6 0.000038( 47) 0 14 H 3 -0.000006( 13) 4 -0.000057( 31) 5 0.000063( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000024( 49) 0 16 H 1 -0.000004( 15) 2 -0.000042( 33) 3 -0.000031( 50) 0 17 H 8 -0.000053( 16) 2 0.000095( 34) 3 -0.000227( 51) 0 18 B 9 -0.000092( 17) 2 -0.001513( 35) 3 0.003332( 52) 0 19 H 18 -0.000083( 18) 1 0.000112( 36) 2 0.000440( 53) 0 20 H 18 0.000104( 19) 19 0.000094( 37) 1 -0.000248( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003883719 RMS 0.000946918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.28161 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452286 -0.169554 -0.206281 2 6 0 -2.372145 -0.115598 1.182627 3 6 0 -1.124542 -0.043539 1.788486 4 6 0 0.036080 -0.027586 1.016536 5 6 0 -0.029061 -0.089025 -0.374608 6 6 0 -1.293451 -0.157029 -0.970652 7 1 0 -1.367897 -0.206961 -2.052335 8 6 0 1.188892 -0.077379 -1.281639 9 6 0 2.584792 -0.362767 -0.625731 10 1 0 3.177262 -0.946089 -1.332902 11 1 0 2.445901 -0.969011 0.270977 12 1 0 1.029366 -0.813188 -2.073275 13 1 0 0.995640 0.037728 1.513510 14 1 0 -1.047873 0.001952 2.868673 15 1 0 -3.273299 -0.130098 1.783913 16 1 0 -3.418416 -0.226817 -0.694167 17 1 0 1.205555 0.887694 -1.809313 18 5 0 3.178860 1.054031 -0.379441 19 1 0 3.836472 1.581691 -1.225283 20 1 0 2.910086 1.681636 0.599563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392263 0.000000 3 C 2.399558 1.388802 0.000000 4 C 2.776221 2.415549 1.393989 0.000000 5 C 2.430399 2.813490 2.425102 1.394022 0.000000 6 C 1.388280 2.408715 2.766632 2.394436 1.399491 7 H 2.141312 3.388486 3.851991 3.379541 2.149688 8 C 3.797772 4.330709 3.844319 2.571587 1.518635 9 C 5.058204 5.282279 4.437286 3.050462 2.640119 10 H 5.793453 6.149270 5.391028 4.028713 3.454475 11 H 4.985894 4.977246 3.988407 2.692466 2.704920 12 H 4.002729 4.760022 4.488305 3.339269 2.128416 13 H 3.858607 3.387472 2.139483 1.082592 2.151992 14 H 3.384838 2.147153 1.083860 2.146215 3.400754 15 H 2.153251 1.083436 2.150505 3.398730 3.896919 16 H 1.083844 2.151606 3.385117 3.860018 3.407173 17 H 4.131257 4.770558 4.386422 3.192307 2.129938 18 B 5.765150 5.884024 4.942048 3.604957 3.405490 19 H 6.607095 6.872099 6.027921 4.696648 4.296195 20 H 5.729862 5.609989 4.546206 3.369750 3.566909 6 7 8 9 10 6 C 0.000000 7 H 1.085391 0.000000 8 C 2.503015 2.673563 0.000000 9 C 3.898982 4.205143 1.568502 0.000000 10 H 4.554242 4.660727 2.170461 1.091502 0.000000 11 H 4.022898 4.530293 2.187623 1.091287 1.762907 12 H 2.653639 2.472817 1.092499 2.172007 2.275802 13 H 3.383627 4.285025 2.804185 2.694838 3.718795 14 H 3.850455 4.935826 4.715347 5.053725 6.033555 15 H 3.392367 4.284070 5.414012 6.338592 7.210417 16 H 2.144013 2.459602 4.647014 6.005137 6.665456 17 H 2.835458 2.807131 1.100037 2.206085 2.734476 18 B 4.670949 5.006164 2.460492 1.555921 2.215755 19 H 5.422554 5.564957 3.124959 2.388950 2.614538 20 H 4.849328 5.375919 3.097670 2.405565 3.272727 11 12 13 14 15 11 H 0.000000 12 H 2.743423 0.000000 13 H 2.158858 3.686493 0.000000 14 H 4.460634 5.422383 2.452283 0.000000 15 H 5.975115 5.818714 4.280786 2.479246 0.000000 16 H 5.989371 4.693457 4.942440 4.285515 2.484209 17 H 3.051789 1.730237 3.436227 5.267450 5.831578 18 B 2.247881 3.312991 3.063101 5.433451 6.907432 19 H 3.267807 3.786077 4.237350 6.566040 7.907865 20 H 2.710971 4.111608 2.683810 4.861650 6.551283 16 17 18 19 20 16 H 0.000000 17 H 4.885364 0.000000 18 B 6.727828 2.442567 0.000000 19 H 7.495744 2.782885 1.194289 0.000000 20 H 6.735419 3.055888 1.193556 2.048962 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9582617 1.0043086 0.8503530 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7101139901 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000059 -0.000010 Rot= 1.000000 -0.000021 -0.000012 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397530353 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17848214D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 6.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.68D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.78D-12 2.44D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.03D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000021144 -0.000087751 0.000112424 2 6 0.000140174 0.000117099 0.000097104 3 6 0.000207780 0.000258084 -0.000062433 4 6 0.000119218 0.000178202 -0.000203543 5 6 -0.000040593 -0.000031339 -0.000187192 6 6 -0.000112871 -0.000158333 -0.000025077 7 1 -0.000020021 -0.000028443 -0.000000495 8 6 -0.000138605 -0.000324866 -0.000332470 9 6 -0.000072659 0.000148354 -0.000326186 10 1 0.000020666 0.000079743 -0.000056973 11 1 0.000010310 -0.000049669 -0.000069732 12 1 -0.000013885 -0.000069184 0.000013636 13 1 0.000015000 0.000021008 -0.000027841 14 1 0.000028072 0.000034958 -0.000006722 15 1 0.000017822 0.000013913 0.000017205 16 1 -0.000006348 -0.000016600 0.000019826 17 1 -0.000019257 -0.000055074 -0.000072114 18 5 -0.000111870 -0.000011236 0.000864810 19 1 -0.000045190 0.000072583 0.000100935 20 1 0.000043399 -0.000091448 0.000144838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864810 RMS 0.000161062 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000418( 1) 3 C 2 -0.000100( 2) 1 -0.000256( 20) 4 C 3 -0.000592( 3) 2 -0.001688( 21) 1 0.003908( 38) 0 5 C 4 -0.000554( 4) 3 -0.001724( 22) 2 0.001685( 39) 0 6 C 1 0.000395( 5) 2 0.001072( 23) 3 0.001760( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000051( 41) 0 8 C 5 -0.000381( 7) 6 0.001591( 25) 1 0.000225( 42) 0 9 C 8 -0.000089( 8) 5 -0.001143( 26) 6 -0.001374( 43) 0 10 H 9 0.000017( 9) 8 -0.000079( 27) 5 0.000163( 44) 0 11 H 9 -0.000049( 10) 8 0.000056( 28) 5 0.000117( 45) 0 12 H 8 -0.000011( 11) 5 -0.000029( 29) 6 -0.000130( 46) 0 13 H 4 -0.000001( 12) 5 -0.000065( 30) 6 0.000037( 47) 0 14 H 3 -0.000006( 13) 4 -0.000057( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000025( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000029( 50) 0 17 H 8 -0.000054( 16) 2 0.000096( 34) 3 -0.000229( 51) 0 18 B 9 -0.000090( 17) 2 -0.001551( 35) 3 0.003332( 52) 0 19 H 18 -0.000085( 18) 1 0.000101( 36) 2 0.000452( 53) 0 20 H 18 0.000105( 19) 19 0.000093( 37) 1 -0.000254( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003907568 RMS 0.000954004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.32140 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452364 -0.169877 -0.205856 2 6 0 -2.371612 -0.115148 1.182993 3 6 0 -1.123753 -0.042564 1.788248 4 6 0 0.036533 -0.026919 1.015765 5 6 0 -0.029213 -0.089150 -0.375316 6 6 0 -1.293876 -0.157625 -0.970747 7 1 0 -1.368799 -0.208238 -2.052368 8 6 0 1.188369 -0.078620 -1.282891 9 6 0 2.584515 -0.362194 -0.626967 10 1 0 3.178276 -0.942553 -1.335572 11 1 0 2.446351 -0.971328 0.267951 12 1 0 1.028732 -0.816390 -2.072707 13 1 0 0.996325 0.038660 1.512258 14 1 0 -1.046605 0.003524 2.868377 15 1 0 -3.272497 -0.129460 1.784689 16 1 0 -3.418705 -0.227550 -0.693278 17 1 0 1.204683 0.885232 -1.812603 18 5 0 3.178383 1.053984 -0.375878 19 1 0 3.834400 1.585045 -1.220848 20 1 0 2.912036 1.677608 0.606320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392271 0.000000 3 C 2.399556 1.388796 0.000000 4 C 2.776222 2.415557 1.394002 0.000000 5 C 2.430411 2.813510 2.425119 1.394023 0.000000 6 C 1.388274 2.408717 2.766630 2.394432 1.399500 7 H 2.141305 3.388489 3.851990 3.379537 2.149692 8 C 3.797798 4.330748 3.844360 2.571617 1.518653 9 C 5.058110 5.282063 4.436968 3.050113 2.639973 10 H 5.794600 6.150531 5.392188 4.029605 3.455195 11 H 4.986404 4.978264 3.989931 2.694133 2.705632 12 H 4.002641 4.759586 4.487646 3.338619 2.128206 13 H 3.858609 3.387488 2.139509 1.082592 2.151975 14 H 3.384839 2.147148 1.083860 2.146227 3.400768 15 H 2.153258 1.083437 2.150503 3.398741 3.896939 16 H 1.083845 2.151611 3.385114 3.860020 3.407185 17 H 4.131450 4.771189 4.387317 3.193158 2.130190 18 B 5.764726 5.882126 4.939053 3.602255 3.405206 19 H 6.605556 6.869039 6.023874 4.693044 4.294806 20 H 5.731459 5.609231 4.543517 3.367726 3.568752 6 7 8 9 10 6 C 0.000000 7 H 1.085393 0.000000 8 C 2.503041 2.673575 0.000000 9 C 3.898968 4.205255 1.568399 0.000000 10 H 4.555145 4.661427 2.169997 1.091554 0.000000 11 H 4.023156 4.530072 2.187363 1.091335 1.762904 12 H 2.653826 2.473543 1.092519 2.171847 2.275923 13 H 3.383617 4.285012 2.804192 2.694312 3.719385 14 H 3.850453 4.935826 4.715387 5.053337 6.034722 15 H 3.392368 4.284072 5.414051 6.338362 7.211769 16 H 2.144010 2.459596 4.647037 6.005096 6.666628 17 H 2.835325 2.806416 1.099941 2.205843 2.731927 18 B 4.671506 5.008062 2.462848 1.556048 2.215213 19 H 5.422054 5.566019 3.126198 2.388859 2.613888 20 H 4.852311 5.380575 3.102335 2.406046 3.272166 11 12 13 14 15 11 H 0.000000 12 H 2.740863 0.000000 13 H 2.161238 3.685666 0.000000 14 H 4.462431 5.421585 2.452317 0.000000 15 H 5.976157 5.818242 4.280808 2.479245 0.000000 16 H 5.989662 4.693533 4.942443 4.285515 2.484214 17 H 3.052419 1.730355 3.437266 5.268518 5.832259 18 B 2.247727 3.316402 3.058974 5.429474 6.905248 19 H 3.267759 3.790030 4.232712 6.561036 7.904478 20 H 2.710760 4.116315 2.678960 4.856985 6.550000 16 17 18 19 20 16 H 0.000000 17 H 4.885375 0.000000 18 B 6.727901 2.447070 0.000000 19 H 7.494756 2.784839 1.194303 0.000000 20 H 6.737720 3.064981 1.193550 2.048870 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9557440 1.0046923 0.8504297 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7072599009 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000028 -0.000059 -0.000010 Rot= 1.000000 -0.000021 -0.000012 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397548827 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17967468D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-02 6.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.71D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.78D-12 2.43D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.02D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000020185 -0.000083219 0.000112206 2 6 0.000141599 0.000120826 0.000096777 3 6 0.000209413 0.000257758 -0.000063147 4 6 0.000120725 0.000174490 -0.000204498 5 6 -0.000039605 -0.000034262 -0.000187951 6 6 -0.000112201 -0.000157109 -0.000025463 7 1 -0.000019994 -0.000028283 -0.000000518 8 6 -0.000138001 -0.000333268 -0.000333369 9 6 -0.000071813 0.000151884 -0.000325791 10 1 0.000021072 0.000081129 -0.000057160 11 1 0.000011188 -0.000049805 -0.000070193 12 1 -0.000013637 -0.000070469 0.000014289 13 1 0.000015154 0.000020366 -0.000027934 14 1 0.000028244 0.000034866 -0.000006790 15 1 0.000017952 0.000014441 0.000017187 16 1 -0.000006292 -0.000015938 0.000019833 17 1 -0.000019398 -0.000056286 -0.000072833 18 5 -0.000120426 -0.000008370 0.000868681 19 1 -0.000049783 0.000074775 0.000100109 20 1 0.000045989 -0.000093528 0.000146565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868681 RMS 0.000161993 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000420( 1) 3 C 2 -0.000103( 2) 1 -0.000269( 20) 4 C 3 -0.000598( 3) 2 -0.001712( 21) 1 0.003933( 38) 0 5 C 4 -0.000558( 4) 3 -0.001745( 22) 2 0.001703( 39) 0 6 C 1 0.000399( 5) 2 0.001076( 23) 3 0.001779( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000050( 41) 0 8 C 5 -0.000388( 7) 6 0.001600( 25) 1 0.000226( 42) 0 9 C 8 -0.000099( 8) 5 -0.001151( 26) 6 -0.001395( 43) 0 10 H 9 0.000017( 9) 8 -0.000079( 27) 5 0.000166( 44) 0 11 H 9 -0.000049( 10) 8 0.000058( 28) 5 0.000117( 45) 0 12 H 8 -0.000012( 11) 5 -0.000028( 29) 6 -0.000132( 46) 0 13 H 4 -0.000001( 12) 5 -0.000065( 30) 6 0.000036( 47) 0 14 H 3 -0.000006( 13) 4 -0.000058( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000026( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000028( 50) 0 17 H 8 -0.000055( 16) 2 0.000097( 34) 3 -0.000231( 51) 0 18 B 9 -0.000087( 17) 2 -0.001589( 35) 3 0.003332( 52) 0 19 H 18 -0.000087( 18) 1 0.000090( 36) 2 0.000463( 53) 0 20 H 18 0.000106( 19) 19 0.000091( 37) 1 -0.000261( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003932659 RMS 0.000961302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.36119 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452438 -0.170180 -0.205437 2 6 0 -2.371080 -0.114688 1.183355 3 6 0 -1.122966 -0.041599 1.788010 4 6 0 0.036988 -0.026273 1.014997 5 6 0 -0.029359 -0.089284 -0.376021 6 6 0 -1.294295 -0.158212 -0.970843 7 1 0 -1.369691 -0.209497 -2.052401 8 6 0 1.187852 -0.079882 -1.284135 9 6 0 2.584244 -0.361613 -0.628190 10 1 0 3.179299 -0.938986 -1.338227 11 1 0 2.446836 -0.973632 0.264932 12 1 0 1.028114 -0.819621 -2.072114 13 1 0 0.997010 0.039554 1.511013 14 1 0 -1.045341 0.005077 2.868080 15 1 0 -3.271696 -0.128804 1.785457 16 1 0 -3.418989 -0.228246 -0.692396 17 1 0 1.203812 0.882738 -1.815897 18 5 0 3.177877 1.053947 -0.372332 19 1 0 3.832143 1.588469 -1.216496 20 1 0 2.914087 1.673526 0.613105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392279 0.000000 3 C 2.399554 1.388790 0.000000 4 C 2.776222 2.415565 1.394015 0.000000 5 C 2.430423 2.813530 2.425135 1.394024 0.000000 6 C 1.388268 2.408720 2.766627 2.394428 1.399509 7 H 2.141299 3.388493 3.851989 3.379533 2.149695 8 C 3.797823 4.330787 3.844401 2.571647 1.518671 9 C 5.058017 5.281846 4.436647 3.049759 2.639825 10 H 5.795752 6.151792 5.393343 4.030487 3.455911 11 H 4.986950 4.979317 3.991483 2.695821 2.706369 12 H 4.002562 4.759152 4.486983 3.337961 2.127997 13 H 3.858611 3.387503 2.139535 1.082592 2.151959 14 H 3.384840 2.147143 1.083861 2.146238 3.400782 15 H 2.153266 1.083437 2.150501 3.398752 3.896960 16 H 1.083846 2.151616 3.385111 3.860021 3.407197 17 H 4.131632 4.771816 4.388216 3.194016 2.130442 18 B 5.764268 5.880203 4.936046 3.599547 3.404902 19 H 6.603866 6.865857 6.019741 4.689365 4.293303 20 H 5.733137 5.608555 4.540909 3.365789 3.570679 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 C 2.503066 2.673586 0.000000 9 C 3.898955 4.205369 1.568294 0.000000 10 H 4.556053 4.662136 2.169527 1.091606 0.000000 11 H 4.023445 4.529880 2.187107 1.091382 1.762902 12 H 2.654024 2.474290 1.092539 2.171688 2.276057 13 H 3.383607 4.284999 2.804199 2.693777 3.719959 14 H 3.850451 4.935826 4.715428 5.052945 6.035882 15 H 3.392370 4.284073 5.414089 6.338133 7.213123 16 H 2.144006 2.459590 4.647058 6.005058 6.667807 17 H 2.835177 2.805678 1.099847 2.205595 2.729358 18 B 4.672030 5.009920 2.465188 1.556173 2.214665 19 H 5.421402 5.566911 3.127338 2.388760 2.613246 20 H 4.855372 5.385300 3.107064 2.406533 3.271583 11 12 13 14 15 11 H 0.000000 12 H 2.738298 0.000000 13 H 2.163621 3.684826 0.000000 14 H 4.464253 5.420781 2.452350 0.000000 15 H 5.977235 5.817770 4.280831 2.479244 0.000000 16 H 5.989990 4.693620 4.942446 4.285515 2.484218 17 H 3.053042 1.730474 3.438321 5.269594 5.832936 18 B 2.247577 3.319789 3.054859 5.425493 6.903039 19 H 3.267731 3.793884 4.228052 6.555970 7.900967 20 H 2.710534 4.121053 2.674190 4.852392 6.548795 16 17 18 19 20 16 H 0.000000 17 H 4.885369 0.000000 18 B 6.727934 2.451555 0.000000 19 H 7.493600 2.786657 1.194316 0.000000 20 H 6.740098 3.074156 1.193544 2.048780 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9532115 1.0050805 0.8505098 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7046305300 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000059 -0.000010 Rot= 1.000000 -0.000022 -0.000012 0.000003 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397567471 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18084088D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-02 6.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.75D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-12 2.42D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.02D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000019270 -0.000078696 0.000111991 2 6 0.000143013 0.000124545 0.000096458 3 6 0.000211047 0.000257462 -0.000063880 4 6 0.000122220 0.000170807 -0.000205500 5 6 -0.000038657 -0.000037205 -0.000188758 6 6 -0.000111595 -0.000155901 -0.000025867 7 1 -0.000019974 -0.000028126 -0.000000542 8 6 -0.000137455 -0.000341871 -0.000334336 9 6 -0.000071083 0.000155621 -0.000325369 10 1 0.000021478 0.000082558 -0.000057353 11 1 0.000012082 -0.000049939 -0.000070663 12 1 -0.000013392 -0.000071794 0.000014963 13 1 0.000015308 0.000019724 -0.000028031 14 1 0.000028417 0.000034778 -0.000006860 15 1 0.000018082 0.000014967 0.000017173 16 1 -0.000006241 -0.000015277 0.000019841 17 1 -0.000019546 -0.000057532 -0.000073579 18 5 -0.000128724 -0.000005461 0.000872704 19 1 -0.000054536 0.000077043 0.000099257 20 1 0.000048827 -0.000095704 0.000148350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872704 RMS 0.000162983 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000422( 1) 3 C 2 -0.000106( 2) 1 -0.000282( 20) 4 C 3 -0.000605( 3) 2 -0.001735( 21) 1 0.003959( 38) 0 5 C 4 -0.000562( 4) 3 -0.001767( 22) 2 0.001721( 39) 0 6 C 1 0.000402( 5) 2 0.001080( 23) 3 0.001799( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000050( 41) 0 8 C 5 -0.000396( 7) 6 0.001608( 25) 1 0.000228( 42) 0 9 C 8 -0.000108( 8) 5 -0.001159( 26) 6 -0.001417( 43) 0 10 H 9 0.000017( 9) 8 -0.000079( 27) 5 0.000169( 44) 0 11 H 9 -0.000049( 10) 8 0.000060( 28) 5 0.000118( 45) 0 12 H 8 -0.000012( 11) 5 -0.000028( 29) 6 -0.000135( 46) 0 13 H 4 -0.000001( 12) 5 -0.000066( 30) 6 0.000035( 47) 0 14 H 3 -0.000007( 13) 4 -0.000058( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000027( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000027( 50) 0 17 H 8 -0.000057( 16) 2 0.000099( 34) 3 -0.000233( 51) 0 18 B 9 -0.000085( 17) 2 -0.001626( 35) 3 0.003332( 52) 0 19 H 18 -0.000089( 18) 1 0.000077( 36) 2 0.000475( 53) 0 20 H 18 0.000106( 19) 19 0.000089( 37) 1 -0.000268( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003958968 RMS 0.000968818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.40098 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452508 -0.170464 -0.205022 2 6 0 -2.370547 -0.114219 1.183713 3 6 0 -1.122179 -0.040644 1.787772 4 6 0 0.037444 -0.025646 1.014233 5 6 0 -0.029501 -0.089428 -0.376722 6 6 0 -1.294707 -0.158788 -0.970940 7 1 0 -1.370575 -0.210736 -2.052434 8 6 0 1.187343 -0.081164 -1.285370 9 6 0 2.583978 -0.361023 -0.629399 10 1 0 3.180331 -0.935390 -1.340867 11 1 0 2.447356 -0.975919 0.261921 12 1 0 1.027513 -0.822881 -2.071497 13 1 0 0.997695 0.040411 1.509774 14 1 0 -1.044082 0.006612 2.867783 15 1 0 -3.270897 -0.128132 1.786218 16 1 0 -3.419268 -0.228907 -0.691523 17 1 0 1.202944 0.880212 -1.819194 18 5 0 3.177342 1.053923 -0.368803 19 1 0 3.829696 1.591965 -1.212229 20 1 0 2.916247 1.669390 0.619915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392287 0.000000 3 C 2.399553 1.388784 0.000000 4 C 2.776223 2.415572 1.394028 0.000000 5 C 2.430434 2.813551 2.425152 1.394025 0.000000 6 C 1.388261 2.408723 2.766625 2.394424 1.399519 7 H 2.141293 3.388496 3.851988 3.379530 2.149699 8 C 3.797847 4.330824 3.844442 2.571677 1.518690 9 C 5.057925 5.281629 4.436323 3.049400 2.639675 10 H 5.796907 6.153053 5.394492 4.031360 3.456624 11 H 4.987531 4.980403 3.993062 2.697530 2.707130 12 H 4.002490 4.758718 4.486316 3.337297 2.127791 13 H 3.858613 3.387518 2.139560 1.082592 2.151943 14 H 3.384841 2.147138 1.083862 2.146250 3.400796 15 H 2.153273 1.083438 2.150499 3.398762 3.896980 16 H 1.083847 2.151622 3.385108 3.860023 3.407209 17 H 4.131803 4.772439 4.389120 3.194882 2.130691 18 B 5.763779 5.878259 4.933029 3.596834 3.404578 19 H 6.602023 6.862551 6.015521 4.685613 4.291685 20 H 5.734903 5.607969 4.538391 3.363947 3.572696 6 7 8 9 10 6 C 0.000000 7 H 1.085396 0.000000 8 C 2.503091 2.673596 0.000000 9 C 3.898943 4.205485 1.568187 0.000000 10 H 4.556964 4.662852 2.169052 1.091659 0.000000 11 H 4.023766 4.529718 2.186854 1.091428 1.762902 12 H 2.654233 2.475057 1.092559 2.171531 2.276204 13 H 3.383597 4.284986 2.804208 2.693234 3.720517 14 H 3.850450 4.935826 4.715468 5.052550 6.037033 15 H 3.392371 4.284075 5.414126 6.337903 7.214476 16 H 2.144003 2.459584 4.647079 6.005021 6.668993 17 H 2.835016 2.804918 1.099752 2.205342 2.726769 18 B 4.672521 5.011738 2.467512 1.556298 2.214110 19 H 5.420597 5.567629 3.128377 2.388653 2.612613 20 H 4.858517 5.390099 3.111858 2.407024 3.270976 11 12 13 14 15 11 H 0.000000 12 H 2.735730 0.000000 13 H 2.166006 3.683975 0.000000 14 H 4.466097 5.419968 2.452382 0.000000 15 H 5.978348 5.817299 4.280853 2.479243 0.000000 16 H 5.990356 4.693718 4.942449 4.285515 2.484223 17 H 3.053658 1.730595 3.439393 5.270678 5.833609 18 B 2.247432 3.323150 3.050758 5.421510 6.900808 19 H 3.267722 3.797638 4.223370 6.550844 7.897331 20 H 2.710291 4.125825 2.669507 4.847881 6.547679 16 17 18 19 20 16 H 0.000000 17 H 4.885348 0.000000 18 B 6.727931 2.456024 0.000000 19 H 7.492275 2.788338 1.194329 0.000000 20 H 6.742563 3.083417 1.193538 2.048691 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9506653 1.0054728 0.8505930 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7022074632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000058 -0.000010 Rot= 1.000000 -0.000022 -0.000012 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397586295 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18197685D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 6.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.78D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-12 2.41D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.01D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000018398 -0.000074184 0.000111782 2 6 0.000144419 0.000128260 0.000096148 3 6 0.000212686 0.000257200 -0.000064633 4 6 0.000123706 0.000167157 -0.000206552 5 6 -0.000037748 -0.000040169 -0.000189618 6 6 -0.000111053 -0.000154712 -0.000026289 7 1 -0.000019963 -0.000027972 -0.000000568 8 6 -0.000136967 -0.000350681 -0.000335373 9 6 -0.000070479 0.000159565 -0.000324918 10 1 0.000021883 0.000084033 -0.000057552 11 1 0.000012992 -0.000050073 -0.000071144 12 1 -0.000013149 -0.000073157 0.000015658 13 1 0.000015462 0.000019081 -0.000028131 14 1 0.000028594 0.000034694 -0.000006932 15 1 0.000018213 0.000015490 0.000017160 16 1 -0.000006195 -0.000014617 0.000019851 17 1 -0.000019702 -0.000058813 -0.000074351 18 5 -0.000136769 -0.000002513 0.000876888 19 1 -0.000059460 0.000079392 0.000098382 20 1 0.000051926 -0.000097980 0.000150194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876888 RMS 0.000164034 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000424( 1) 3 C 2 -0.000109( 2) 1 -0.000294( 20) 4 C 3 -0.000612( 3) 2 -0.001758( 21) 1 0.003986( 38) 0 5 C 4 -0.000566( 4) 3 -0.001788( 22) 2 0.001739( 39) 0 6 C 1 0.000405( 5) 2 0.001084( 23) 3 0.001819( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000050( 41) 0 8 C 5 -0.000403( 7) 6 0.001617( 25) 1 0.000229( 42) 0 9 C 8 -0.000118( 8) 5 -0.001166( 26) 6 -0.001440( 43) 0 10 H 9 0.000016( 9) 8 -0.000079( 27) 5 0.000171( 44) 0 11 H 9 -0.000050( 10) 8 0.000062( 28) 5 0.000118( 45) 0 12 H 8 -0.000013( 11) 5 -0.000028( 29) 6 -0.000137( 46) 0 13 H 4 -0.000001( 12) 5 -0.000066( 30) 6 0.000033( 47) 0 14 H 3 -0.000007( 13) 4 -0.000058( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000027( 49) 0 16 H 1 -0.000005( 15) 2 -0.000041( 33) 3 -0.000026( 50) 0 17 H 8 -0.000058( 16) 2 0.000100( 34) 3 -0.000235( 51) 0 18 B 9 -0.000082( 17) 2 -0.001661( 35) 3 0.003334( 52) 0 19 H 18 -0.000091( 18) 1 0.000064( 36) 2 0.000488( 53) 0 20 H 18 0.000107( 19) 19 0.000087( 37) 1 -0.000275( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003986479 RMS 0.000976553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.44077 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452574 -0.170728 -0.204612 2 6 0 -2.370014 -0.113741 1.184065 3 6 0 -1.121395 -0.039700 1.787533 4 6 0 0.037901 -0.025039 1.013472 5 6 0 -0.029638 -0.089582 -0.377420 6 6 0 -1.295114 -0.159354 -0.971037 7 1 0 -1.371448 -0.211957 -2.052468 8 6 0 1.186840 -0.082466 -1.286598 9 6 0 2.583717 -0.360424 -0.630595 10 1 0 3.181370 -0.931766 -1.343490 11 1 0 2.447912 -0.978190 0.258919 12 1 0 1.026928 -0.826170 -2.070857 13 1 0 0.998379 0.041232 1.508544 14 1 0 -1.042827 0.008127 2.867486 15 1 0 -3.270101 -0.127443 1.786970 16 1 0 -3.419542 -0.229532 -0.690657 17 1 0 1.202077 0.877657 -1.822492 18 5 0 3.176780 1.053910 -0.365294 19 1 0 3.827059 1.595532 -1.208050 20 1 0 2.918524 1.665197 0.626749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392296 0.000000 3 C 2.399551 1.388778 0.000000 4 C 2.776224 2.415580 1.394042 0.000000 5 C 2.430446 2.813571 2.425168 1.394026 0.000000 6 C 1.388255 2.408725 2.766623 2.394420 1.399528 7 H 2.141286 3.388500 3.851988 3.379526 2.149702 8 C 3.797870 4.330862 3.844484 2.571708 1.518708 9 C 5.057833 5.281411 4.435997 3.049036 2.639522 10 H 5.798064 6.154313 5.395635 4.032223 3.457331 11 H 4.988147 4.981523 3.994668 2.699259 2.707915 12 H 4.002425 4.758286 4.485643 3.336626 2.127586 13 H 3.858615 3.387532 2.139586 1.082592 2.151927 14 H 3.384842 2.147133 1.083863 2.146261 3.400810 15 H 2.153281 1.083438 2.150496 3.398773 3.897001 16 H 1.083847 2.151627 3.385105 3.860024 3.407221 17 H 4.131963 4.773058 4.390028 3.195756 2.130940 18 B 5.763261 5.876295 4.930006 3.594118 3.404238 19 H 6.600027 6.859121 6.011215 4.681787 4.289949 20 H 5.736766 5.607483 4.535972 3.362208 3.574810 6 7 8 9 10 6 C 0.000000 7 H 1.085397 0.000000 8 C 2.503115 2.673605 0.000000 9 C 3.898931 4.205604 1.568078 0.000000 10 H 4.557878 4.663575 2.168571 1.091714 0.000000 11 H 4.024118 4.529585 2.186606 1.091473 1.762904 12 H 2.654454 2.475844 1.092579 2.171374 2.276365 13 H 3.383588 4.284974 2.804218 2.692683 3.721058 14 H 3.850449 4.935826 4.715509 5.052150 6.038175 15 H 3.392373 4.284076 5.414163 6.337672 7.215829 16 H 2.143999 2.459578 4.647098 6.004986 6.670185 17 H 2.834842 2.804136 1.099659 2.205083 2.724161 18 B 4.672983 5.013517 2.469820 1.556422 2.213548 19 H 5.419636 5.568172 3.129314 2.388539 2.611990 20 H 4.861754 5.394977 3.116722 2.407520 3.270343 11 12 13 14 15 11 H 0.000000 12 H 2.733160 0.000000 13 H 2.168392 3.683112 0.000000 14 H 4.467963 5.419147 2.452415 0.000000 15 H 5.979496 5.816829 4.280875 2.479242 0.000000 16 H 5.990759 4.693828 4.942451 4.285514 2.484228 17 H 3.054266 1.730718 3.440479 5.271770 5.834279 18 B 2.247291 3.326486 3.046673 5.417528 6.898558 19 H 3.267734 3.801290 4.218668 6.545657 7.893571 20 H 2.710031 4.130632 2.664917 4.843458 6.546659 16 17 18 19 20 16 H 0.000000 17 H 4.885312 0.000000 18 B 6.727893 2.460476 0.000000 19 H 7.490780 2.789877 1.194343 0.000000 20 H 6.745120 3.092765 1.193532 2.048604 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9481064 1.0058688 0.8506792 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6999731340 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000058 -0.000010 Rot= 1.000000 -0.000022 -0.000013 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397605311 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18307899D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 6.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 4.82D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.76D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.00D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000017567 -0.000069684 0.000111577 2 6 0.000145819 0.000131973 0.000095846 3 6 0.000214334 0.000256980 -0.000065407 4 6 0.000125187 0.000163544 -0.000207658 5 6 -0.000036877 -0.000043155 -0.000190533 6 6 -0.000110574 -0.000153547 -0.000026732 7 1 -0.000019959 -0.000027823 -0.000000595 8 6 -0.000136536 -0.000359704 -0.000336484 9 6 -0.000070011 0.000163720 -0.000324433 10 1 0.000022288 0.000085554 -0.000057758 11 1 0.000013919 -0.000050207 -0.000071636 12 1 -0.000012909 -0.000074560 0.000016373 13 1 0.000015617 0.000018438 -0.000028236 14 1 0.000028774 0.000034615 -0.000007006 15 1 0.000018345 0.000016013 0.000017150 16 1 -0.000006153 -0.000013959 0.000019864 17 1 -0.000019864 -0.000060129 -0.000075150 18 5 -0.000144563 0.000000471 0.000881241 19 1 -0.000064569 0.000081824 0.000097483 20 1 0.000055298 -0.000100362 0.000152095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881241 RMS 0.000165148 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000426( 1) 3 C 2 -0.000111( 2) 1 -0.000306( 20) 4 C 3 -0.000619( 3) 2 -0.001781( 21) 1 0.004015( 38) 0 5 C 4 -0.000571( 4) 3 -0.001809( 22) 2 0.001758( 39) 0 6 C 1 0.000408( 5) 2 0.001089( 23) 3 0.001840( 40) 0 7 H 6 0.000000( 6) 1 -0.000041( 24) 2 -0.000050( 41) 0 8 C 5 -0.000411( 7) 6 0.001626( 25) 1 0.000230( 42) 0 9 C 8 -0.000127( 8) 5 -0.001174( 26) 6 -0.001464( 43) 0 10 H 9 0.000016( 9) 8 -0.000079( 27) 5 0.000174( 44) 0 11 H 9 -0.000050( 10) 8 0.000064( 28) 5 0.000118( 45) 0 12 H 8 -0.000014( 11) 5 -0.000027( 29) 6 -0.000140( 46) 0 13 H 4 -0.000001( 12) 5 -0.000066( 30) 6 0.000032( 47) 0 14 H 3 -0.000007( 13) 4 -0.000059( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000028( 49) 0 16 H 1 -0.000005( 15) 2 -0.000041( 33) 3 -0.000025( 50) 0 17 H 8 -0.000059( 16) 2 0.000102( 34) 3 -0.000238( 51) 0 18 B 9 -0.000079( 17) 2 -0.001696( 35) 3 0.003336( 52) 0 19 H 18 -0.000094( 18) 1 0.000050( 36) 2 0.000501( 53) 0 20 H 18 0.000109( 19) 19 0.000084( 37) 1 -0.000283( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004015176 RMS 0.000984514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.48056 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452636 -0.170973 -0.204207 2 6 0 -2.369482 -0.113255 1.184413 3 6 0 -1.120613 -0.038767 1.787294 4 6 0 0.038358 -0.024451 1.012716 5 6 0 -0.029770 -0.089744 -0.378113 6 6 0 -1.295515 -0.159909 -0.971135 7 1 0 -1.372313 -0.213158 -2.052503 8 6 0 1.186344 -0.083787 -1.287816 9 6 0 2.583460 -0.359816 -0.631776 10 1 0 3.182417 -0.928113 -1.346094 11 1 0 2.448501 -0.980442 0.255928 12 1 0 1.026359 -0.829485 -2.070192 13 1 0 0.999063 0.042016 1.507322 14 1 0 -1.041578 0.009624 2.867188 15 1 0 -3.269307 -0.126739 1.787714 16 1 0 -3.419811 -0.230122 -0.689800 17 1 0 1.201212 0.875071 -1.825790 18 5 0 3.176194 1.053908 -0.361805 19 1 0 3.824229 1.599170 -1.203961 20 1 0 2.920926 1.660949 0.633606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392304 0.000000 3 C 2.399549 1.388771 0.000000 4 C 2.776225 2.415587 1.394056 0.000000 5 C 2.430457 2.813590 2.425185 1.394027 0.000000 6 C 1.388248 2.408728 2.766622 2.394417 1.399538 7 H 2.141280 3.388503 3.851987 3.379523 2.149706 8 C 3.797892 4.330898 3.844526 2.571738 1.518726 9 C 5.057741 5.281190 4.435666 3.048667 2.639367 10 H 5.799223 6.155570 5.396770 4.033075 3.458034 11 H 4.988799 4.982676 3.996300 2.701007 2.708723 12 H 4.002368 4.757854 4.484966 3.335948 2.127383 13 H 3.858617 3.387547 2.139612 1.082593 2.151912 14 H 3.384844 2.147128 1.083863 2.146273 3.400824 15 H 2.153289 1.083438 2.150494 3.398784 3.897021 16 H 1.083848 2.151633 3.385103 3.860025 3.407232 17 H 4.132112 4.773674 4.390939 3.196637 2.131186 18 B 5.762716 5.874315 4.926978 3.591403 3.403882 19 H 6.597875 6.855566 6.006822 4.677886 4.288096 20 H 5.738732 5.607103 4.533660 3.360579 3.577026 6 7 8 9 10 6 C 0.000000 7 H 1.085399 0.000000 8 C 2.503138 2.673613 0.000000 9 C 3.898920 4.205724 1.567965 0.000000 10 H 4.558794 4.664305 2.168084 1.091769 0.000000 11 H 4.024501 4.529481 2.186361 1.091517 1.762908 12 H 2.654686 2.476651 1.092599 2.171219 2.276539 13 H 3.383580 4.284962 2.804228 2.692123 3.721582 14 H 3.850448 4.935826 4.715550 5.051746 6.039307 15 H 3.392374 4.284078 5.414199 6.337440 7.217180 16 H 2.143995 2.459572 4.647117 6.004953 6.671381 17 H 2.834654 2.803332 1.099567 2.204819 2.721535 18 B 4.673415 5.015260 2.472114 1.556545 2.212977 19 H 5.418519 5.568537 3.130146 2.388416 2.611376 20 H 4.865089 5.399941 3.121657 2.408021 3.269683 11 12 13 14 15 11 H 0.000000 12 H 2.730588 0.000000 13 H 2.170778 3.682237 0.000000 14 H 4.469850 5.418319 2.452448 0.000000 15 H 5.980678 5.816359 4.280897 2.479241 0.000000 16 H 5.991199 4.693948 4.942454 4.285514 2.484233 17 H 3.054867 1.730843 3.441582 5.272869 5.834944 18 B 2.247156 3.329797 3.042607 5.413550 6.896291 19 H 3.267767 3.804839 4.213947 6.540412 7.889685 20 H 2.709755 4.135477 2.660429 4.839132 6.545745 16 17 18 19 20 16 H 0.000000 17 H 4.885261 0.000000 18 B 6.727822 2.464912 0.000000 19 H 7.489111 2.791274 1.194357 0.000000 20 H 6.747777 3.102201 1.193526 2.048518 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9455358 1.0062682 0.8507681 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6979107728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000029 -0.000058 -0.000010 Rot= 1.000000 -0.000023 -0.000013 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397624533 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18414386D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 6.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.85D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.76D-12 2.38D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.99D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000016775 -0.000065198 0.000111378 2 6 0.000147218 0.000135687 0.000095552 3 6 0.000215994 0.000256808 -0.000066205 4 6 0.000126664 0.000159972 -0.000208821 5 6 -0.000036044 -0.000046163 -0.000191507 6 6 -0.000110158 -0.000152407 -0.000027195 7 1 -0.000019962 -0.000027679 -0.000000624 8 6 -0.000136165 -0.000368947 -0.000337672 9 6 -0.000069689 0.000168087 -0.000323912 10 1 0.000022693 0.000087126 -0.000057971 11 1 0.000014863 -0.000050343 -0.000072140 12 1 -0.000012671 -0.000076004 0.000017109 13 1 0.000015773 0.000017794 -0.000028344 14 1 0.000028957 0.000034541 -0.000007082 15 1 0.000018478 0.000016533 0.000017142 16 1 -0.000006116 -0.000013304 0.000019879 17 1 -0.000020032 -0.000061481 -0.000075975 18 5 -0.000152109 0.000003490 0.000885771 19 1 -0.000069872 0.000084344 0.000096564 20 1 0.000058955 -0.000102856 0.000154055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885771 RMS 0.000166328 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000428( 1) 3 C 2 -0.000114( 2) 1 -0.000317( 20) 4 C 3 -0.000626( 3) 2 -0.001803( 21) 1 0.004045( 38) 0 5 C 4 -0.000575( 4) 3 -0.001830( 22) 2 0.001778( 39) 0 6 C 1 0.000412( 5) 2 0.001095( 23) 3 0.001862( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000049( 41) 0 8 C 5 -0.000418( 7) 6 0.001636( 25) 1 0.000232( 42) 0 9 C 8 -0.000137( 8) 5 -0.001181( 26) 6 -0.001488( 43) 0 10 H 9 0.000016( 9) 8 -0.000079( 27) 5 0.000177( 44) 0 11 H 9 -0.000050( 10) 8 0.000066( 28) 5 0.000118( 45) 0 12 H 8 -0.000014( 11) 5 -0.000027( 29) 6 -0.000143( 46) 0 13 H 4 -0.000001( 12) 5 -0.000067( 30) 6 0.000031( 47) 0 14 H 3 -0.000007( 13) 4 -0.000059( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000029( 49) 0 16 H 1 -0.000005( 15) 2 -0.000041( 33) 3 -0.000024( 50) 0 17 H 8 -0.000061( 16) 2 0.000104( 34) 3 -0.000240( 51) 0 18 B 9 -0.000077( 17) 2 -0.001730( 35) 3 0.003339( 52) 0 19 H 18 -0.000096( 18) 1 0.000035( 36) 2 0.000515( 53) 0 20 H 18 0.000110( 19) 19 0.000081( 37) 1 -0.000292( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004045046 RMS 0.000992705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.52035 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452695 -0.171199 -0.203807 2 6 0 -2.368951 -0.112761 1.184756 3 6 0 -1.119834 -0.037844 1.787054 4 6 0 0.038816 -0.023883 1.011964 5 6 0 -0.029898 -0.089916 -0.378802 6 6 0 -1.295909 -0.160455 -0.971233 7 1 0 -1.373168 -0.214339 -2.052539 8 6 0 1.185855 -0.085127 -1.289025 9 6 0 2.583207 -0.359198 -0.632942 10 1 0 3.183469 -0.924432 -1.348680 11 1 0 2.449125 -0.982676 0.252948 12 1 0 1.025807 -0.832827 -2.069503 13 1 0 0.999746 0.042763 1.506109 14 1 0 -1.040335 0.011100 2.866890 15 1 0 -3.268516 -0.126021 1.788449 16 1 0 -3.420076 -0.230677 -0.688952 17 1 0 1.200349 0.872457 -1.829088 18 5 0 3.175585 1.053917 -0.358337 19 1 0 3.821204 1.602881 -1.199964 20 1 0 2.923461 1.656643 0.640483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392313 0.000000 3 C 2.399548 1.388765 0.000000 4 C 2.776226 2.415594 1.394070 0.000000 5 C 2.430468 2.813610 2.425202 1.394027 0.000000 6 C 1.388240 2.408730 2.766620 2.394413 1.399548 7 H 2.141273 3.388507 3.851987 3.379519 2.149709 8 C 3.797914 4.330935 3.844567 2.571769 1.518744 9 C 5.057649 5.280968 4.435332 3.048291 2.639209 10 H 5.800383 6.156824 5.397897 4.033916 3.458730 11 H 4.989485 4.983861 3.997957 2.702773 2.709554 12 H 4.002318 4.757423 4.484285 3.335263 2.127181 13 H 3.858619 3.387561 2.139637 1.082593 2.151897 14 H 3.384845 2.147123 1.083864 2.146285 3.400839 15 H 2.153297 1.083439 2.150491 3.398795 3.897041 16 H 1.083849 2.151639 3.385100 3.860027 3.407244 17 H 4.132250 4.774287 4.391854 3.197524 2.131431 18 B 5.762146 5.872321 4.923949 3.588690 3.403512 19 H 6.595566 6.851885 6.002343 4.673911 4.286124 20 H 5.740809 5.606839 4.531463 3.359069 3.579350 6 7 8 9 10 6 C 0.000000 7 H 1.085400 0.000000 8 C 2.503162 2.673620 0.000000 9 C 3.898909 4.205847 1.567850 0.000000 10 H 4.559711 4.665039 2.167593 1.091826 0.000000 11 H 4.024916 4.529408 2.186121 1.091560 1.762914 12 H 2.654929 2.477478 1.092620 2.171066 2.276727 13 H 3.383572 4.284950 2.804241 2.691554 3.722088 14 H 3.850447 4.935826 4.715592 5.051337 6.040428 15 H 3.392375 4.284079 5.414234 6.337206 7.218529 16 H 2.143991 2.459567 4.647135 6.004920 6.672581 17 H 2.834454 2.802507 1.099475 2.204549 2.718891 18 B 4.673821 5.016966 2.474394 1.556667 2.212398 19 H 5.417242 5.568722 3.130873 2.388285 2.610773 20 H 4.868528 5.404994 3.126666 2.408527 3.268995 11 12 13 14 15 11 H 0.000000 12 H 2.728015 0.000000 13 H 2.173163 3.681350 0.000000 14 H 4.471757 5.417484 2.452480 0.000000 15 H 5.981893 5.815890 4.280919 2.479240 0.000000 16 H 5.991677 4.694079 4.942457 4.285514 2.484238 17 H 3.055459 1.730970 3.442698 5.273975 5.835605 18 B 2.247025 3.333082 3.038563 5.409578 6.894011 19 H 3.267821 3.808282 4.209207 6.535107 7.885673 20 H 2.709462 4.140360 2.656049 4.834913 6.544945 16 17 18 19 20 16 H 0.000000 17 H 4.885196 0.000000 18 B 6.727721 2.469330 0.000000 19 H 7.487269 2.792524 1.194371 0.000000 20 H 6.750543 3.111727 1.193519 2.048433 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9429547 1.0066705 0.8508594 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6960043681 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000030 -0.000058 -0.000010 Rot= 1.000000 -0.000023 -0.000013 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397643973 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18516825D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-02 6.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.88D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.75D-12 2.37D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.98D-15 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000016022 -0.000060726 0.000111184 2 6 0.000148617 0.000139408 0.000095266 3 6 0.000217670 0.000256690 -0.000067029 4 6 0.000128141 0.000156444 -0.000210043 5 6 -0.000035247 -0.000049193 -0.000192543 6 6 -0.000109805 -0.000151297 -0.000027681 7 1 -0.000019974 -0.000027541 -0.000000655 8 6 -0.000135854 -0.000378418 -0.000338940 9 6 -0.000069526 0.000172671 -0.000323352 10 1 0.000023099 0.000088749 -0.000058191 11 1 0.000015825 -0.000050482 -0.000072656 12 1 -0.000012438 -0.000077489 0.000017866 13 1 0.000015929 0.000017149 -0.000028457 14 1 0.000029145 0.000034474 -0.000007160 15 1 0.000018612 0.000017053 0.000017138 16 1 -0.000006083 -0.000012650 0.000019897 17 1 -0.000020207 -0.000062870 -0.000076829 18 5 -0.000159409 0.000006542 0.000890489 19 1 -0.000075383 0.000086956 0.000095625 20 1 0.000062910 -0.000105468 0.000156072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890489 RMS 0.000167574 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000430( 1) 3 C 2 -0.000117( 2) 1 -0.000327( 20) 4 C 3 -0.000633( 3) 2 -0.001825( 21) 1 0.004076( 38) 0 5 C 4 -0.000580( 4) 3 -0.001851( 22) 2 0.001798( 39) 0 6 C 1 0.000416( 5) 2 0.001101( 23) 3 0.001885( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000049( 41) 0 8 C 5 -0.000425( 7) 6 0.001647( 25) 1 0.000233( 42) 0 9 C 8 -0.000146( 8) 5 -0.001189( 26) 6 -0.001513( 43) 0 10 H 9 0.000016( 9) 8 -0.000079( 27) 5 0.000180( 44) 0 11 H 9 -0.000051( 10) 8 0.000068( 28) 5 0.000118( 45) 0 12 H 8 -0.000015( 11) 5 -0.000027( 29) 6 -0.000145( 46) 0 13 H 4 -0.000001( 12) 5 -0.000067( 30) 6 0.000030( 47) 0 14 H 3 -0.000007( 13) 4 -0.000060( 31) 5 0.000062( 48) 0 15 H 2 -0.000007( 14) 1 0.000049( 32) 6 -0.000030( 49) 0 16 H 1 -0.000005( 15) 2 -0.000041( 33) 3 -0.000022( 50) 0 17 H 8 -0.000062( 16) 2 0.000105( 34) 3 -0.000243( 51) 0 18 B 9 -0.000074( 17) 2 -0.001763( 35) 3 0.003342( 52) 0 19 H 18 -0.000099( 18) 1 0.000020( 36) 2 0.000530( 53) 0 20 H 18 0.000111( 19) 19 0.000078( 37) 1 -0.000301( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004076085 RMS 0.001001133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.56014 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452751 -0.171407 -0.203413 2 6 0 -2.368421 -0.112259 1.185094 3 6 0 -1.119059 -0.036933 1.786815 4 6 0 0.039273 -0.023334 1.011216 5 6 0 -0.030022 -0.090097 -0.379487 6 6 0 -1.296298 -0.160990 -0.971332 7 1 0 -1.374013 -0.215501 -2.052575 8 6 0 1.185372 -0.086485 -1.290224 9 6 0 2.582958 -0.358571 -0.634092 10 1 0 3.184527 -0.920726 -1.351245 11 1 0 2.449783 -0.984889 0.249981 12 1 0 1.025271 -0.836194 -2.068790 13 1 0 1.000427 0.043475 1.504905 14 1 0 -1.039099 0.012556 2.866592 15 1 0 -3.267730 -0.125289 1.789175 16 1 0 -3.420336 -0.231199 -0.688113 17 1 0 1.199489 0.869814 -1.832384 18 5 0 3.174955 1.053937 -0.354892 19 1 0 3.817981 1.606663 -1.196063 20 1 0 2.926137 1.652281 0.647378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392322 0.000000 3 C 2.399547 1.388758 0.000000 4 C 2.776226 2.415602 1.394084 0.000000 5 C 2.430479 2.813630 2.425220 1.394028 0.000000 6 C 1.388233 2.408733 2.766619 2.394410 1.399558 7 H 2.141266 3.388511 3.851987 3.379515 2.149712 8 C 3.797935 4.330971 3.844609 2.571800 1.518762 9 C 5.057556 5.280744 4.434993 3.047910 2.639046 10 H 5.801543 6.158073 5.399014 4.034744 3.459420 11 H 4.990206 4.985078 3.999638 2.704556 2.710409 12 H 4.002276 4.756994 4.483599 3.334573 2.126982 13 H 3.858622 3.387576 2.139663 1.082594 2.151883 14 H 3.384847 2.147117 1.083864 2.146298 3.400853 15 H 2.153305 1.083439 2.150488 3.398806 3.897061 16 H 1.083849 2.151645 3.385097 3.860028 3.407255 17 H 4.132378 4.774895 4.392773 3.198418 2.131675 18 B 5.761553 5.870314 4.920921 3.585982 3.403131 19 H 6.593100 6.848078 5.997777 4.669861 4.284030 20 H 5.743006 5.606700 4.529389 3.357684 3.581788 6 7 8 9 10 6 C 0.000000 7 H 1.085402 0.000000 8 C 2.503184 2.673627 0.000000 9 C 3.898897 4.205970 1.567733 0.000000 10 H 4.560628 4.665779 2.167095 1.091884 0.000000 11 H 4.025362 4.529364 2.185885 1.091602 1.762921 12 H 2.655183 2.478324 1.092640 2.170915 2.276929 13 H 3.383564 4.284939 2.804254 2.690976 3.722576 14 H 3.850446 4.935827 4.715633 5.050922 6.041537 15 H 3.392376 4.284080 5.414270 6.336970 7.219873 16 H 2.143986 2.459561 4.647152 6.004887 6.673785 17 H 2.834241 2.801662 1.099384 2.204273 2.716229 18 B 4.674201 5.018637 2.476661 1.556789 2.211810 19 H 5.415806 5.568725 3.131493 2.388145 2.610180 20 H 4.872077 5.410143 3.131752 2.409038 3.268275 11 12 13 14 15 11 H 0.000000 12 H 2.725444 0.000000 13 H 2.175546 3.680453 0.000000 14 H 4.473683 5.416641 2.452511 0.000000 15 H 5.983141 5.815422 4.280940 2.479239 0.000000 16 H 5.992191 4.694221 4.942460 4.285514 2.484243 17 H 3.056043 1.731099 3.443829 5.275087 5.836263 18 B 2.246899 3.336343 3.034543 5.405616 6.891719 19 H 3.267897 3.811618 4.204449 6.529744 7.881535 20 H 2.709152 4.145283 2.651786 4.830808 6.544267 16 17 18 19 20 16 H 0.000000 17 H 4.885117 0.000000 18 B 6.727590 2.473732 0.000000 19 H 7.485250 2.793626 1.194385 0.000000 20 H 6.753425 3.121344 1.193512 2.048351 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9403643 1.0070754 0.8509530 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6942386453 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000030 -0.000058 -0.000010 Rot= 1.000000 -0.000023 -0.000013 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397663646 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18614930D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-02 6.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.92D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.74D-12 2.41D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.96D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000015307 -0.000056271 0.000110996 2 6 0.000150020 0.000143136 0.000094990 3 6 0.000219363 0.000256633 -0.000067879 4 6 0.000129619 0.000152966 -0.000211329 5 6 -0.000034487 -0.000052247 -0.000193645 6 6 -0.000109517 -0.000150219 -0.000028190 7 1 -0.000019994 -0.000027409 -0.000000687 8 6 -0.000135603 -0.000388127 -0.000340294 9 6 -0.000069531 0.000177475 -0.000322750 10 1 0.000023506 0.000090427 -0.000058418 11 1 0.000016805 -0.000050626 -0.000073186 12 1 -0.000012207 -0.000079017 0.000018644 13 1 0.000016087 0.000016504 -0.000028575 14 1 0.000029337 0.000034414 -0.000007240 15 1 0.000018749 0.000017573 0.000017136 16 1 -0.000006055 -0.000012000 0.000019917 17 1 -0.000020387 -0.000064297 -0.000077711 18 5 -0.000166462 0.000009624 0.000895404 19 1 -0.000081112 0.000089664 0.000094671 20 1 0.000067176 -0.000108203 0.000158147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895404 RMS 0.000168891 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000433( 1) 3 C 2 -0.000119( 2) 1 -0.000338( 20) 4 C 3 -0.000640( 3) 2 -0.001847( 21) 1 0.004108( 38) 0 5 C 4 -0.000585( 4) 3 -0.001872( 22) 2 0.001819( 39) 0 6 C 1 0.000419( 5) 2 0.001107( 23) 3 0.001909( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000049( 41) 0 8 C 5 -0.000432( 7) 6 0.001658( 25) 1 0.000234( 42) 0 9 C 8 -0.000155( 8) 5 -0.001196( 26) 6 -0.001538( 43) 0 10 H 9 0.000015( 9) 8 -0.000080( 27) 5 0.000183( 44) 0 11 H 9 -0.000051( 10) 8 0.000070( 28) 5 0.000118( 45) 0 12 H 8 -0.000016( 11) 5 -0.000026( 29) 6 -0.000148( 46) 0 13 H 4 -0.000001( 12) 5 -0.000067( 30) 6 0.000029( 47) 0 14 H 3 -0.000007( 13) 4 -0.000060( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000050( 32) 6 -0.000031( 49) 0 16 H 1 -0.000005( 15) 2 -0.000041( 33) 3 -0.000021( 50) 0 17 H 8 -0.000063( 16) 2 0.000107( 34) 3 -0.000245( 51) 0 18 B 9 -0.000071( 17) 2 -0.001796( 35) 3 0.003347( 52) 0 19 H 18 -0.000101( 18) 1 0.000003( 36) 2 0.000545( 53) 0 20 H 18 0.000112( 19) 19 0.000074( 37) 1 -0.000310( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004108292 RMS 0.001009805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.59993 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452803 -0.171596 -0.203024 2 6 0 -2.367893 -0.111751 1.185427 3 6 0 -1.118287 -0.036034 1.786575 4 6 0 0.039730 -0.022803 1.010473 5 6 0 -0.030142 -0.090286 -0.380167 6 6 0 -1.296682 -0.161515 -0.971432 7 1 0 -1.374849 -0.216643 -2.052612 8 6 0 1.184896 -0.087861 -1.291413 9 6 0 2.582711 -0.357935 -0.635225 10 1 0 3.185589 -0.916995 -1.353788 11 1 0 2.450474 -0.987081 0.247029 12 1 0 1.024751 -0.839584 -2.068054 13 1 0 1.001106 0.044151 1.503711 14 1 0 -1.037870 0.013992 2.866295 15 1 0 -3.266947 -0.124544 1.789892 16 1 0 -3.420591 -0.231686 -0.687283 17 1 0 1.198633 0.867144 -1.835677 18 5 0 3.174307 1.053967 -0.351471 19 1 0 3.814559 1.610516 -1.192257 20 1 0 2.928962 1.647860 0.654288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392331 0.000000 3 C 2.399545 1.388751 0.000000 4 C 2.776227 2.415609 1.394099 0.000000 5 C 2.430490 2.813650 2.425237 1.394029 0.000000 6 C 1.388225 2.408736 2.766618 2.394407 1.399568 7 H 2.141259 3.388515 3.851987 3.379512 2.149716 8 C 3.797955 4.331006 3.844652 2.571831 1.518780 9 C 5.057462 5.280517 4.434650 3.047522 2.638880 10 H 5.802701 6.159317 5.400122 4.035559 3.460102 11 H 4.990960 4.986326 4.001343 2.706356 2.711285 12 H 4.002240 4.756565 4.482909 3.333876 2.126784 13 H 3.858624 3.387590 2.139689 1.082594 2.151870 14 H 3.384848 2.147112 1.083865 2.146310 3.400868 15 H 2.153314 1.083439 2.150485 3.398817 3.897081 16 H 1.083850 2.151651 3.385094 3.860030 3.407266 17 H 4.132496 4.775500 4.393695 3.199317 2.131916 18 B 5.760938 5.868299 4.917896 3.583281 3.402739 19 H 6.590474 6.844143 5.993124 4.665736 4.281815 20 H 5.745329 5.606693 4.527449 3.356433 3.584347 6 7 8 9 10 6 C 0.000000 7 H 1.085403 0.000000 8 C 2.503206 2.673632 0.000000 9 C 3.898885 4.206095 1.567612 0.000000 10 H 4.561545 4.666523 2.166592 1.091944 0.000000 11 H 4.025839 4.529351 2.185654 1.091643 1.762929 12 H 2.655449 2.479189 1.092660 2.170766 2.277145 13 H 3.383557 4.284929 2.804269 2.690389 3.723045 14 H 3.850445 4.935827 4.715675 5.050502 6.042634 15 H 3.392377 4.284082 5.414304 6.336731 7.221213 16 H 2.143981 2.459555 4.647168 6.004855 6.674990 17 H 2.834017 2.800797 1.099294 2.203991 2.713552 18 B 4.674557 5.020274 2.478914 1.556910 2.211211 19 H 5.414207 5.568544 3.132003 2.387998 2.609599 20 H 4.875742 5.415392 3.136916 2.409553 3.267523 11 12 13 14 15 11 H 0.000000 12 H 2.722875 0.000000 13 H 2.177925 3.679545 0.000000 14 H 4.475627 5.415791 2.452543 0.000000 15 H 5.984421 5.814955 4.280962 2.479237 0.000000 16 H 5.992742 4.694372 4.942464 4.285514 2.484247 17 H 3.056619 1.731230 3.444974 5.276206 5.836917 18 B 2.246779 3.339579 3.030550 5.401666 6.889418 19 H 3.267994 3.814845 4.199674 6.524324 7.877270 20 H 2.708824 4.150247 2.647646 4.826826 6.543722 16 17 18 19 20 16 H 0.000000 17 H 4.885024 0.000000 18 B 6.727433 2.478116 0.000000 19 H 7.483055 2.794577 1.194400 0.000000 20 H 6.756429 3.131051 1.193506 2.048270 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9377655 1.0074825 0.8510486 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6925990600 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000058 -0.000010 Rot= 1.000000 -0.000023 -0.000013 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397683567 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18708445D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-02 6.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.95D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.73D-12 2.44D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.95D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000014628 -0.000051833 0.000110815 2 6 0.000151429 0.000146876 0.000094722 3 6 0.000221079 0.000256643 -0.000068758 4 6 0.000131102 0.000149540 -0.000212683 5 6 -0.000033763 -0.000055326 -0.000194815 6 6 -0.000109292 -0.000149176 -0.000028723 7 1 -0.000020022 -0.000027284 -0.000000722 8 6 -0.000135414 -0.000398083 -0.000341737 9 6 -0.000069718 0.000182506 -0.000322102 10 1 0.000023916 0.000092163 -0.000058652 11 1 0.000017805 -0.000050774 -0.000073730 12 1 -0.000011981 -0.000080589 0.000019443 13 1 0.000016247 0.000015858 -0.000028697 14 1 0.000029533 0.000034362 -0.000007323 15 1 0.000018887 0.000018092 0.000017137 16 1 -0.000006031 -0.000011353 0.000019941 17 1 -0.000020573 -0.000065762 -0.000078622 18 5 -0.000173270 0.000012736 0.000900526 19 1 -0.000087072 0.000092472 0.000093704 20 1 0.000071767 -0.000111067 0.000160278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900526 RMS 0.000170281 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000435( 1) 3 C 2 -0.000122( 2) 1 -0.000347( 20) 4 C 3 -0.000647( 3) 2 -0.001869( 21) 1 0.004142( 38) 0 5 C 4 -0.000589( 4) 3 -0.001893( 22) 2 0.001840( 39) 0 6 C 1 0.000423( 5) 2 0.001114( 23) 3 0.001934( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000049( 41) 0 8 C 5 -0.000439( 7) 6 0.001669( 25) 1 0.000235( 42) 0 9 C 8 -0.000164( 8) 5 -0.001204( 26) 6 -0.001565( 43) 0 10 H 9 0.000015( 9) 8 -0.000080( 27) 5 0.000186( 44) 0 11 H 9 -0.000052( 10) 8 0.000072( 28) 5 0.000119( 45) 0 12 H 8 -0.000017( 11) 5 -0.000026( 29) 6 -0.000151( 46) 0 13 H 4 -0.000000( 12) 5 -0.000068( 30) 6 0.000028( 47) 0 14 H 3 -0.000007( 13) 4 -0.000060( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000050( 32) 6 -0.000032( 49) 0 16 H 1 -0.000005( 15) 2 -0.000041( 33) 3 -0.000020( 50) 0 17 H 8 -0.000065( 16) 2 0.000109( 34) 3 -0.000248( 51) 0 18 B 9 -0.000069( 17) 2 -0.001827( 35) 3 0.003352( 52) 0 19 H 18 -0.000104( 18) 1 -0.000014( 36) 2 0.000561( 53) 0 20 H 18 0.000113( 19) 19 0.000070( 37) 1 -0.000320( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004141675 RMS 0.001018730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.63972 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452853 -0.171768 -0.202641 2 6 0 -2.367367 -0.111236 1.185754 3 6 0 -1.117519 -0.035146 1.786336 4 6 0 0.040186 -0.022292 1.009735 5 6 0 -0.030257 -0.090483 -0.380843 6 6 0 -1.297059 -0.162029 -0.971532 7 1 0 -1.375676 -0.217765 -2.052650 8 6 0 1.184427 -0.089254 -1.292591 9 6 0 2.582467 -0.357288 -0.636341 10 1 0 3.186653 -0.913239 -1.356308 11 1 0 2.451197 -0.989251 0.244091 12 1 0 1.024247 -0.842997 -2.067294 13 1 0 1.001783 0.044791 1.502527 14 1 0 -1.036649 0.015406 2.865997 15 1 0 -3.266168 -0.123788 1.790600 16 1 0 -3.420842 -0.232141 -0.686463 17 1 0 1.197779 0.864449 -1.838965 18 5 0 3.173641 1.054008 -0.348076 19 1 0 3.810937 1.614441 -1.188550 20 1 0 2.931943 1.643381 0.661211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392341 0.000000 3 C 2.399544 1.388743 0.000000 4 C 2.776228 2.415616 1.394114 0.000000 5 C 2.430500 2.813669 2.425255 1.394029 0.000000 6 C 1.388217 2.408738 2.766617 2.394404 1.399578 7 H 2.141252 3.388519 3.851987 3.379508 2.149719 8 C 3.797974 4.331041 3.844694 2.571863 1.518798 9 C 5.057366 5.280286 4.434301 3.047127 2.638710 10 H 5.803857 6.160554 5.401218 4.036360 3.460777 11 H 4.991748 4.987604 4.003070 2.708172 2.712184 12 H 4.002212 4.756137 4.482214 3.333173 2.126588 13 H 3.858627 3.387604 2.139714 1.082595 2.151857 14 H 3.384850 2.147106 1.083866 2.146323 3.400883 15 H 2.153322 1.083440 2.150482 3.398828 3.897101 16 H 1.083851 2.151657 3.385091 3.860031 3.407277 17 H 4.132604 4.776102 4.394619 3.200222 2.132156 18 B 5.760305 5.866276 4.914878 3.580589 3.402338 19 H 6.587687 6.840081 5.988385 4.661535 4.279478 20 H 5.747785 5.606827 4.525648 3.355323 3.587031 6 7 8 9 10 6 C 0.000000 7 H 1.085405 0.000000 8 C 2.503228 2.673637 0.000000 9 C 3.898871 4.206220 1.567488 0.000000 10 H 4.562461 4.667271 2.166084 1.092005 0.000000 11 H 4.026346 4.529367 2.185427 1.091682 1.762939 12 H 2.655724 2.480072 1.092681 2.170619 2.277375 13 H 3.383551 4.284919 2.804285 2.689793 3.723496 14 H 3.850445 4.935828 4.715717 5.050076 6.043718 15 H 3.392378 4.284083 5.414339 6.336489 7.222546 16 H 2.143976 2.459549 4.647184 6.004822 6.676195 17 H 2.833781 2.799914 1.099205 2.203702 2.710858 18 B 4.674891 5.021879 2.481155 1.557030 2.210603 19 H 5.412445 5.568178 3.132404 2.387842 2.609030 20 H 4.879530 5.420746 3.142161 2.410074 3.266737 11 12 13 14 15 11 H 0.000000 12 H 2.720309 0.000000 13 H 2.180299 3.678627 0.000000 14 H 4.477588 5.414934 2.452573 0.000000 15 H 5.985731 5.814488 4.280983 2.479236 0.000000 16 H 5.993329 4.694534 4.942467 4.285514 2.484252 17 H 3.057185 1.731363 3.446132 5.277330 5.837567 18 B 2.246664 3.342789 3.026586 5.397731 6.887111 19 H 3.268114 3.817962 4.194883 6.518845 7.872877 20 H 2.708479 4.155252 2.643638 4.822976 6.543316 16 17 18 19 20 16 H 0.000000 17 H 4.884919 0.000000 18 B 6.727251 2.482482 0.000000 19 H 7.480681 2.795375 1.194415 0.000000 20 H 6.759563 3.140850 1.193499 2.048190 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9351598 1.0078914 0.8511460 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6910718062 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000058 -0.000010 Rot= 1.000000 -0.000023 -0.000014 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397703751 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18797155D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-02 6.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 4.98D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-12 2.47D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.94D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000013985 -0.000047412 0.000110641 2 6 0.000152848 0.000150631 0.000094465 3 6 0.000222820 0.000256726 -0.000069668 4 6 0.000132591 0.000146172 -0.000214107 5 6 -0.000033075 -0.000058432 -0.000196060 6 6 -0.000109133 -0.000148170 -0.000029280 7 1 -0.000020058 -0.000027166 -0.000000758 8 6 -0.000135288 -0.000408298 -0.000343274 9 6 -0.000070099 0.000187768 -0.000321406 10 1 0.000024328 0.000093958 -0.000058893 11 1 0.000018823 -0.000050928 -0.000074290 12 1 -0.000011759 -0.000082206 0.000020263 13 1 0.000016408 0.000015211 -0.000028825 14 1 0.000029735 0.000034318 -0.000007409 15 1 0.000019028 0.000018611 0.000017141 16 1 -0.000006011 -0.000010708 0.000019967 17 1 -0.000020764 -0.000067268 -0.000079563 18 5 -0.000179831 0.000015875 0.000905865 19 1 -0.000093274 0.000095384 0.000092728 20 1 0.000076696 -0.000114066 0.000162463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905865 RMS 0.000171746 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000438( 1) 3 C 2 -0.000124( 2) 1 -0.000357( 20) 4 C 3 -0.000654( 3) 2 -0.001891( 21) 1 0.004176( 38) 0 5 C 4 -0.000595( 4) 3 -0.001915( 22) 2 0.001862( 39) 0 6 C 1 0.000427( 5) 2 0.001121( 23) 3 0.001960( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000048( 41) 0 8 C 5 -0.000446( 7) 6 0.001681( 25) 1 0.000236( 42) 0 9 C 8 -0.000173( 8) 5 -0.001211( 26) 6 -0.001592( 43) 0 10 H 9 0.000015( 9) 8 -0.000080( 27) 5 0.000189( 44) 0 11 H 9 -0.000052( 10) 8 0.000075( 28) 5 0.000119( 45) 0 12 H 8 -0.000018( 11) 5 -0.000026( 29) 6 -0.000154( 46) 0 13 H 4 -0.000000( 12) 5 -0.000068( 30) 6 0.000027( 47) 0 14 H 3 -0.000007( 13) 4 -0.000061( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000050( 32) 6 -0.000033( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000019( 50) 0 17 H 8 -0.000066( 16) 2 0.000111( 34) 3 -0.000251( 51) 0 18 B 9 -0.000066( 17) 2 -0.001858( 35) 3 0.003359( 52) 0 19 H 18 -0.000107( 18) 1 -0.000033( 36) 2 0.000578( 53) 0 20 H 18 0.000114( 19) 19 0.000065( 37) 1 -0.000331( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004176253 RMS 0.001027920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.67951 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452900 -0.171922 -0.202264 2 6 0 -2.366843 -0.110716 1.186076 3 6 0 -1.116755 -0.034269 1.786096 4 6 0 0.040641 -0.021799 1.009002 5 6 0 -0.030369 -0.090688 -0.381513 6 6 0 -1.297431 -0.162533 -0.971633 7 1 0 -1.376492 -0.218867 -2.052689 8 6 0 1.183965 -0.090663 -1.293759 9 6 0 2.582224 -0.356632 -0.637440 10 1 0 3.187720 -0.909460 -1.358805 11 1 0 2.451952 -0.991398 0.241171 12 1 0 1.023758 -0.846430 -2.066511 13 1 0 1.002457 0.045396 1.501354 14 1 0 -1.035436 0.016800 2.865700 15 1 0 -3.265395 -0.123022 1.791299 16 1 0 -3.421089 -0.232563 -0.685653 17 1 0 1.196930 0.861728 -1.842248 18 5 0 3.172961 1.054060 -0.344707 19 1 0 3.807112 1.618437 -1.184941 20 1 0 2.935087 1.638844 0.668144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392350 0.000000 3 C 2.399543 1.388736 0.000000 4 C 2.776229 2.415624 1.394129 0.000000 5 C 2.430511 2.813689 2.425273 1.394030 0.000000 6 C 1.388209 2.408741 2.766616 2.394401 1.399589 7 H 2.141245 3.388523 3.851988 3.379505 2.149722 8 C 3.797993 4.331076 3.844737 2.571895 1.518816 9 C 5.057268 5.280052 4.433947 3.046724 2.638535 10 H 5.805010 6.161784 5.402302 4.037148 3.461443 11 H 4.992569 4.988911 4.004817 2.710002 2.713104 12 H 4.002190 4.755709 4.481516 3.332464 2.126393 13 H 3.858630 3.387617 2.139739 1.082597 2.151845 14 H 3.384852 2.147101 1.083866 2.146336 3.400898 15 H 2.153331 1.083440 2.150478 3.398839 3.897120 16 H 1.083851 2.151663 3.385088 3.860033 3.407288 17 H 4.132703 4.776700 4.395546 3.201132 2.132394 18 B 5.759655 5.864249 4.911868 3.577908 3.401930 19 H 6.584739 6.835891 5.983558 4.657259 4.277016 20 H 5.750381 5.607110 4.523998 3.354361 3.589846 6 7 8 9 10 6 C 0.000000 7 H 1.085406 0.000000 8 C 2.503250 2.673641 0.000000 9 C 3.898856 4.206346 1.567361 0.000000 10 H 4.563374 4.668022 2.165570 1.092068 0.000000 11 H 4.026883 4.529413 2.185206 1.091721 1.762949 12 H 2.656011 2.480973 1.092701 2.170475 2.277620 13 H 3.383546 4.284910 2.804303 2.689188 3.723928 14 H 3.850445 4.935829 4.715760 5.049644 6.044787 15 H 3.392379 4.284085 5.414373 6.336244 7.223873 16 H 2.143971 2.459543 4.647198 6.004788 6.677401 17 H 2.833534 2.799013 1.099116 2.203408 2.708149 18 B 4.675204 5.023452 2.483383 1.557150 2.209982 19 H 5.410519 5.567623 3.132692 2.387678 2.608474 20 H 4.883445 5.426209 3.147489 2.410599 3.265915 11 12 13 14 15 11 H 0.000000 12 H 2.717747 0.000000 13 H 2.182668 3.677699 0.000000 14 H 4.479564 5.414070 2.452604 0.000000 15 H 5.987072 5.814022 4.281003 2.479235 0.000000 16 H 5.993951 4.694706 4.942471 4.285514 2.484257 17 H 3.057743 1.731498 3.447302 5.278459 5.838213 18 B 2.246554 3.345974 3.022653 5.393814 6.884800 19 H 3.268255 3.820967 4.190075 6.513310 7.868356 20 H 2.708117 4.160301 2.639768 4.819267 6.543060 16 17 18 19 20 16 H 0.000000 17 H 4.884801 0.000000 18 B 6.727045 2.486829 0.000000 19 H 7.478127 2.796017 1.194430 0.000000 20 H 6.762833 3.150741 1.193492 2.048113 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9325483 1.0083017 0.8512450 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6896438409 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000031 -0.000058 -0.000010 Rot= 1.000000 -0.000024 -0.000014 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397724214 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18880884D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-02 6.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 5.01D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-12 2.51D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.92D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000013377 -0.000043011 0.000110476 2 6 0.000154280 0.000154403 0.000094218 3 6 0.000224591 0.000256889 -0.000070610 4 6 0.000134090 0.000142866 -0.000215608 5 6 -0.000032422 -0.000061566 -0.000197382 6 6 -0.000109040 -0.000147206 -0.000029864 7 1 -0.000020103 -0.000027056 -0.000000795 8 6 -0.000135227 -0.000418782 -0.000344912 9 6 -0.000070687 0.000193270 -0.000320659 10 1 0.000024743 0.000095817 -0.000059141 11 1 0.000019862 -0.000051088 -0.000074866 12 1 -0.000011542 -0.000083870 0.000021105 13 1 0.000016572 0.000014564 -0.000028960 14 1 0.000029942 0.000034284 -0.000007498 15 1 0.000019171 0.000019130 0.000017148 16 1 -0.000005995 -0.000010068 0.000019998 17 1 -0.000020961 -0.000068814 -0.000080534 18 5 -0.000186147 0.000019040 0.000911434 19 1 -0.000099729 0.000098405 0.000091748 20 1 0.000081978 -0.000117206 0.000164702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911434 RMS 0.000173291 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000441( 1) 3 C 2 -0.000127( 2) 1 -0.000366( 20) 4 C 3 -0.000662( 3) 2 -0.001913( 21) 1 0.004212( 38) 0 5 C 4 -0.000600( 4) 3 -0.001936( 22) 2 0.001884( 39) 0 6 C 1 0.000431( 5) 2 0.001129( 23) 3 0.001987( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000048( 41) 0 8 C 5 -0.000453( 7) 6 0.001694( 25) 1 0.000237( 42) 0 9 C 8 -0.000181( 8) 5 -0.001219( 26) 6 -0.001619( 43) 0 10 H 9 0.000014( 9) 8 -0.000080( 27) 5 0.000193( 44) 0 11 H 9 -0.000052( 10) 8 0.000077( 28) 5 0.000119( 45) 0 12 H 8 -0.000018( 11) 5 -0.000025( 29) 6 -0.000157( 46) 0 13 H 4 -0.000000( 12) 5 -0.000068( 30) 6 0.000025( 47) 0 14 H 3 -0.000007( 13) 4 -0.000061( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000050( 32) 6 -0.000034( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000018( 50) 0 17 H 8 -0.000068( 16) 2 0.000112( 34) 3 -0.000253( 51) 0 18 B 9 -0.000063( 17) 2 -0.001887( 35) 3 0.003366( 52) 0 19 H 18 -0.000110( 18) 1 -0.000052( 36) 2 0.000595( 53) 0 20 H 18 0.000115( 19) 19 0.000060( 37) 1 -0.000342( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004212052 RMS 0.001037388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.71930 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452944 -0.172059 -0.201893 2 6 0 -2.366322 -0.110190 1.186393 3 6 0 -1.115997 -0.033405 1.785857 4 6 0 0.041094 -0.021324 1.008274 5 6 0 -0.030477 -0.090901 -0.382179 6 6 0 -1.297797 -0.163026 -0.971734 7 1 0 -1.377299 -0.219950 -2.052729 8 6 0 1.183510 -0.092087 -1.294916 9 6 0 2.581982 -0.355967 -0.638520 10 1 0 3.188789 -0.905660 -1.361276 11 1 0 2.452739 -0.993520 0.238268 12 1 0 1.023285 -0.849881 -2.065705 13 1 0 1.003127 0.045967 1.500192 14 1 0 -1.034232 0.018173 2.865404 15 1 0 -3.264627 -0.122245 1.791988 16 1 0 -3.421332 -0.232954 -0.684854 17 1 0 1.196084 0.858984 -1.845523 18 5 0 3.172267 1.054121 -0.341366 19 1 0 3.803083 1.622503 -1.181433 20 1 0 2.938403 1.634248 0.675082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392360 0.000000 3 C 2.399542 1.388728 0.000000 4 C 2.776229 2.415631 1.394145 0.000000 5 C 2.430521 2.813709 2.425291 1.394031 0.000000 6 C 1.388200 2.408744 2.766616 2.394398 1.399599 7 H 2.141237 3.388527 3.851989 3.379502 2.149726 8 C 3.798011 4.331111 3.844780 2.571926 1.518833 9 C 5.057168 5.279813 4.433588 3.046314 2.638355 10 H 5.806159 6.163006 5.403374 4.037920 3.462100 11 H 4.993422 4.990246 4.006585 2.711845 2.714045 12 H 4.002175 4.755283 4.480814 3.331750 2.126200 13 H 3.858634 3.387631 2.139764 1.082598 2.151834 14 H 3.384854 2.147095 1.083867 2.146350 3.400913 15 H 2.153339 1.083440 2.150474 3.398850 3.897140 16 H 1.083852 2.151669 3.385085 3.860034 3.407299 17 H 4.132793 4.777295 4.396475 3.202047 2.132630 18 B 5.758990 5.862220 4.908869 3.575242 3.401516 19 H 6.581628 6.831572 5.978644 4.652907 4.274429 20 H 5.753125 5.607549 4.522504 3.353555 3.592797 6 7 8 9 10 6 C 0.000000 7 H 1.085408 0.000000 8 C 2.503271 2.673644 0.000000 9 C 3.898839 4.206471 1.567231 0.000000 10 H 4.564286 4.668776 2.165052 1.092132 0.000000 11 H 4.027449 4.529489 2.184989 1.091758 1.762961 12 H 2.656307 2.481892 1.092721 2.170333 2.277880 13 H 3.383541 4.284902 2.804322 2.688572 3.724340 14 H 3.850445 4.935830 4.715803 5.049205 6.045841 15 H 3.392379 4.284086 5.414407 6.335995 7.225191 16 H 2.143966 2.459536 4.647213 6.004753 6.678606 17 H 2.833277 2.798095 1.099028 2.203106 2.705427 18 B 4.675498 5.024994 2.485599 1.557268 2.209350 19 H 5.408426 5.566880 3.132868 2.387506 2.607932 20 H 4.887494 5.431785 3.152900 2.411129 3.265054 11 12 13 14 15 11 H 0.000000 12 H 2.715191 0.000000 13 H 2.185031 3.676761 0.000000 14 H 4.481555 5.413200 2.452633 0.000000 15 H 5.988442 5.813556 4.281024 2.479233 0.000000 16 H 5.994608 4.694888 4.942475 4.285515 2.484262 17 H 3.058290 1.731635 3.448483 5.279593 5.838856 18 B 2.246449 3.349133 3.018754 5.389916 6.882487 19 H 3.268419 3.823859 4.185251 6.507717 7.863708 20 H 2.707738 4.165392 2.636045 4.815708 6.542960 16 17 18 19 20 16 H 0.000000 17 H 4.884671 0.000000 18 B 6.726819 2.491157 0.000000 19 H 7.475392 2.796502 1.194445 0.000000 20 H 6.766247 3.160721 1.193485 2.048037 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9299322 1.0087130 0.8513454 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6883029210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000058 -0.000010 Rot= 1.000000 -0.000024 -0.000014 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397744976 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18959493D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-02 6.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 5.04D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-12 2.54D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.91D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000012804 -0.000038630 0.000110321 2 6 0.000155728 0.000158195 0.000093982 3 6 0.000226396 0.000257138 -0.000071587 4 6 0.000135602 0.000139626 -0.000217189 5 6 -0.000031805 -0.000064731 -0.000198787 6 6 -0.000109014 -0.000146286 -0.000030476 7 1 -0.000020156 -0.000026955 -0.000000835 8 6 -0.000135232 -0.000429548 -0.000346655 9 6 -0.000071495 0.000199017 -0.000319858 10 1 0.000025163 0.000097742 -0.000059397 11 1 0.000020923 -0.000051257 -0.000075460 12 1 -0.000011330 -0.000085581 0.000021968 13 1 0.000016739 0.000013918 -0.000029101 14 1 0.000030156 0.000034260 -0.000007590 15 1 0.000019318 0.000019649 0.000017160 16 1 -0.000005984 -0.000009431 0.000020031 17 1 -0.000021162 -0.000070402 -0.000081537 18 5 -0.000192217 0.000022229 0.000917247 19 1 -0.000106450 0.000101539 0.000090770 20 1 0.000087624 -0.000120493 0.000166992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917247 RMS 0.000174919 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000444( 1) 3 C 2 -0.000129( 2) 1 -0.000374( 20) 4 C 3 -0.000669( 3) 2 -0.001935( 21) 1 0.004249( 38) 0 5 C 4 -0.000606( 4) 3 -0.001958( 22) 2 0.001907( 39) 0 6 C 1 0.000435( 5) 2 0.001137( 23) 3 0.002015( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000048( 41) 0 8 C 5 -0.000460( 7) 6 0.001707( 25) 1 0.000238( 42) 0 9 C 8 -0.000190( 8) 5 -0.001226( 26) 6 -0.001648( 43) 0 10 H 9 0.000014( 9) 8 -0.000081( 27) 5 0.000196( 44) 0 11 H 9 -0.000053( 10) 8 0.000079( 28) 5 0.000119( 45) 0 12 H 8 -0.000019( 11) 5 -0.000025( 29) 6 -0.000161( 46) 0 13 H 4 -0.000000( 12) 5 -0.000069( 30) 6 0.000024( 47) 0 14 H 3 -0.000007( 13) 4 -0.000062( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000050( 32) 6 -0.000035( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000017( 50) 0 17 H 8 -0.000069( 16) 2 0.000114( 34) 3 -0.000256( 51) 0 18 B 9 -0.000060( 17) 2 -0.001916( 35) 3 0.003374( 52) 0 19 H 18 -0.000113( 18) 1 -0.000072( 36) 2 0.000614( 53) 0 20 H 18 0.000116( 19) 19 0.000054( 37) 1 -0.000354( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004249111 RMS 0.001047152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.75910 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452985 -0.172180 -0.201527 2 6 0 -2.365803 -0.109660 1.186704 3 6 0 -1.115244 -0.032552 1.785618 4 6 0 0.041546 -0.020866 1.007552 5 6 0 -0.030582 -0.091121 -0.382839 6 6 0 -1.298158 -0.163510 -0.971836 7 1 0 -1.378096 -0.221011 -2.052769 8 6 0 1.183061 -0.093526 -1.296061 9 6 0 2.581742 -0.355292 -0.639581 10 1 0 3.189858 -0.901838 -1.363721 11 1 0 2.453556 -0.995618 0.235385 12 1 0 1.022827 -0.853350 -2.064877 13 1 0 1.003795 0.046504 1.499041 14 1 0 -1.033038 0.019524 2.865108 15 1 0 -3.263864 -0.121460 1.792667 16 1 0 -3.421570 -0.233313 -0.684065 17 1 0 1.195243 0.856218 -1.848790 18 5 0 3.171562 1.054192 -0.338055 19 1 0 3.798850 1.626639 -1.178025 20 1 0 2.941897 1.629593 0.682023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392370 0.000000 3 C 2.399541 1.388720 0.000000 4 C 2.776230 2.415639 1.394161 0.000000 5 C 2.430531 2.813728 2.425310 1.394032 0.000000 6 C 1.388192 2.408746 2.766615 2.394396 1.399610 7 H 2.141230 3.388532 3.851989 3.379498 2.149729 8 C 3.798029 4.331145 3.844823 2.571958 1.518851 9 C 5.057064 5.279569 4.433221 3.045896 2.638169 10 H 5.807303 6.164218 5.404432 4.038677 3.462748 11 H 4.994306 4.991608 4.008372 2.713701 2.715006 12 H 4.002167 4.754858 4.480108 3.331030 2.126010 13 H 3.858637 3.387644 2.139789 1.082600 2.151825 14 H 3.384856 2.147089 1.083867 2.146363 3.400929 15 H 2.153348 1.083440 2.150471 3.398861 3.897160 16 H 1.083853 2.151676 3.385082 3.860036 3.407310 17 H 4.132874 4.777886 4.397406 3.202965 2.132864 18 B 5.758312 5.860192 4.905884 3.572591 3.401098 19 H 6.578354 6.827124 5.973643 4.648479 4.271717 20 H 5.756023 5.608153 4.521177 3.352912 3.595889 6 7 8 9 10 6 C 0.000000 7 H 1.085409 0.000000 8 C 2.503292 2.673647 0.000000 9 C 3.898820 4.206596 1.567098 0.000000 10 H 4.565194 4.669531 2.164528 1.092198 0.000000 11 H 4.028045 4.529594 2.184778 1.091794 1.762972 12 H 2.656613 2.482828 1.092742 2.170195 2.278156 13 H 3.383538 4.284895 2.804344 2.687947 3.724732 14 H 3.850445 4.935832 4.715846 5.048758 6.046879 15 H 3.392380 4.284087 5.414440 6.335741 7.226500 16 H 2.143960 2.459530 4.647226 6.004716 6.679808 17 H 2.833010 2.797161 1.098941 2.202798 2.702692 18 B 4.675775 5.026507 2.487804 1.557386 2.208706 19 H 5.406167 5.565947 3.132931 2.387326 2.607403 20 H 4.891680 5.437478 3.158395 2.411663 3.264153 11 12 13 14 15 11 H 0.000000 12 H 2.712642 0.000000 13 H 2.187385 3.675815 0.000000 14 H 4.483558 5.412323 2.452662 0.000000 15 H 5.989839 5.813091 4.281044 2.479232 0.000000 16 H 5.995298 4.695078 4.942479 4.285515 2.484267 17 H 3.058828 1.731775 3.449676 5.280731 5.839494 18 B 2.246349 3.352267 3.014891 5.386042 6.880177 19 H 3.268604 3.826638 4.180412 6.502067 7.858930 20 H 2.707341 4.170527 2.632476 4.812306 6.543025 16 17 18 19 20 16 H 0.000000 17 H 4.884530 0.000000 18 B 6.726573 2.495466 0.000000 19 H 7.472476 2.796827 1.194461 0.000000 20 H 6.769810 3.170791 1.193478 2.047963 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9273130 1.0091251 0.8514470 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6870376526 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000032 -0.000057 -0.000010 Rot= 1.000000 -0.000024 -0.000014 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397766054 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19032881D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-02 6.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 5.06D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.70D-12 2.56D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.89D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000012264 -0.000034270 0.000110176 2 6 0.000157196 0.000162009 0.000093759 3 6 0.000228239 0.000257480 -0.000072600 4 6 0.000137129 0.000136459 -0.000218858 5 6 -0.000031224 -0.000067931 -0.000200280 6 6 -0.000109058 -0.000145414 -0.000031116 7 1 -0.000020219 -0.000026863 -0.000000877 8 6 -0.000135304 -0.000440606 -0.000348509 9 6 -0.000072539 0.000205019 -0.000319001 10 1 0.000025589 0.000099736 -0.000059659 11 1 0.000022005 -0.000051435 -0.000076073 12 1 -0.000011123 -0.000087341 0.000022853 13 1 0.000016909 0.000013273 -0.000029250 14 1 0.000030376 0.000034247 -0.000007685 15 1 0.000019469 0.000020169 0.000017175 16 1 -0.000005977 -0.000008797 0.000020070 17 1 -0.000021368 -0.000072033 -0.000082570 18 5 -0.000198041 0.000025441 0.000923317 19 1 -0.000113447 0.000104790 0.000089798 20 1 0.000093650 -0.000123933 0.000169330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923317 RMS 0.000176634 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000447( 1) 3 C 2 -0.000132( 2) 1 -0.000382( 20) 4 C 3 -0.000677( 3) 2 -0.001956( 21) 1 0.004287( 38) 0 5 C 4 -0.000611( 4) 3 -0.001980( 22) 2 0.001930( 39) 0 6 C 1 0.000440( 5) 2 0.001145( 23) 3 0.002044( 40) 0 7 H 6 0.000001( 6) 1 -0.000041( 24) 2 -0.000048( 41) 0 8 C 5 -0.000467( 7) 6 0.001721( 25) 1 0.000238( 42) 0 9 C 8 -0.000198( 8) 5 -0.001234( 26) 6 -0.001677( 43) 0 10 H 9 0.000014( 9) 8 -0.000081( 27) 5 0.000200( 44) 0 11 H 9 -0.000053( 10) 8 0.000082( 28) 5 0.000120( 45) 0 12 H 8 -0.000020( 11) 5 -0.000025( 29) 6 -0.000164( 46) 0 13 H 4 -0.000000( 12) 5 -0.000069( 30) 6 0.000023( 47) 0 14 H 3 -0.000007( 13) 4 -0.000062( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000050( 32) 6 -0.000036( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000016( 50) 0 17 H 8 -0.000071( 16) 2 0.000116( 34) 3 -0.000259( 51) 0 18 B 9 -0.000058( 17) 2 -0.001944( 35) 3 0.003383( 52) 0 19 H 18 -0.000116( 18) 1 -0.000094( 36) 2 0.000633( 53) 0 20 H 18 0.000117( 19) 19 0.000048( 37) 1 -0.000366( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004287475 RMS 0.001057228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.79889 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453024 -0.172285 -0.201168 2 6 0 -2.365288 -0.109125 1.187009 3 6 0 -1.114496 -0.031712 1.785379 4 6 0 0.041995 -0.020427 1.006836 5 6 0 -0.030683 -0.091348 -0.383494 6 6 0 -1.298514 -0.163982 -0.971938 7 1 0 -1.378884 -0.222053 -2.052810 8 6 0 1.182619 -0.094979 -1.297195 9 6 0 2.581501 -0.354607 -0.640623 10 1 0 3.190926 -0.897998 -1.366137 11 1 0 2.454403 -0.997690 0.232522 12 1 0 1.022385 -0.856834 -2.064028 13 1 0 1.004458 0.047007 1.497903 14 1 0 -1.031854 0.020854 2.864812 15 1 0 -3.263107 -0.120667 1.793336 16 1 0 -3.421805 -0.233643 -0.683286 17 1 0 1.194407 0.853432 -1.852046 18 5 0 3.170847 1.054272 -0.334773 19 1 0 3.794412 1.630843 -1.174718 20 1 0 2.945574 1.624880 0.688962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392381 0.000000 3 C 2.399540 1.388712 0.000000 4 C 2.776231 2.415646 1.394177 0.000000 5 C 2.430542 2.813748 2.425329 1.394033 0.000000 6 C 1.388182 2.408749 2.766615 2.394393 1.399621 7 H 2.141222 3.388536 3.851990 3.379495 2.149731 8 C 3.798046 4.331179 3.844867 2.571991 1.518869 9 C 5.056956 5.279320 4.432848 3.045469 2.637977 10 H 5.808442 6.165420 5.405476 4.039418 3.463385 11 H 4.995220 4.992997 4.010177 2.715569 2.715986 12 H 4.002165 4.754434 4.479399 3.330306 2.125821 13 H 3.858641 3.387657 2.139814 1.082602 2.151816 14 H 3.384858 2.147083 1.083868 2.146377 3.400945 15 H 2.153357 1.083441 2.150467 3.398873 3.897181 16 H 1.083853 2.151682 3.385079 3.860037 3.407320 17 H 4.132947 4.778473 4.398338 3.203886 2.133096 18 B 5.757623 5.858166 4.902915 3.569958 3.400678 19 H 6.574917 6.822547 5.968554 4.643974 4.268879 20 H 5.759080 5.608929 4.520022 3.352439 3.599126 6 7 8 9 10 6 C 0.000000 7 H 1.085410 0.000000 8 C 2.503312 2.673649 0.000000 9 C 3.898798 4.206720 1.566960 0.000000 10 H 4.566097 4.670287 2.163999 1.092266 0.000000 11 H 4.028669 4.529728 2.184572 1.091829 1.762985 12 H 2.656929 2.483780 1.092763 2.170059 2.278447 13 H 3.383535 4.284889 2.804366 2.687313 3.725105 14 H 3.850445 4.935833 4.715889 5.048305 6.047900 15 H 3.392380 4.284089 5.414473 6.335482 7.227798 16 H 2.143954 2.459524 4.647239 6.004676 6.681008 17 H 2.832733 2.796212 1.098855 2.202483 2.699945 18 B 4.676035 5.027992 2.489997 1.557502 2.208048 19 H 5.403741 5.564823 3.132879 2.387137 2.606890 20 H 4.896009 5.443290 3.163976 2.412201 3.263210 11 12 13 14 15 11 H 0.000000 12 H 2.710102 0.000000 13 H 2.189731 3.674860 0.000000 14 H 4.485574 5.411441 2.452691 0.000000 15 H 5.991263 5.812627 4.281064 2.479230 0.000000 16 H 5.996023 4.695278 4.942484 4.285515 2.484271 17 H 3.059356 1.731917 3.450878 5.281873 5.840130 18 B 2.246255 3.355374 3.011067 5.382192 6.877870 19 H 3.268812 3.829301 4.175558 6.496361 7.854025 20 H 2.706928 4.175705 2.629069 4.809071 6.543264 16 17 18 19 20 16 H 0.000000 17 H 4.884378 0.000000 18 B 6.726310 2.499753 0.000000 19 H 7.469378 2.796992 1.194477 0.000000 20 H 6.773528 3.180949 1.193471 2.047892 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9246919 1.0095375 0.8515495 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6858375468 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000057 -0.000010 Rot= 1.000000 -0.000024 -0.000014 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397787468 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19100986D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-02 6.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 5.09D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.69D-12 2.59D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.88D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011758 -0.000029932 0.000110043 2 6 0.000158688 0.000165848 0.000093548 3 6 0.000230126 0.000257922 -0.000073653 4 6 0.000138675 0.000133368 -0.000220619 5 6 -0.000030678 -0.000071169 -0.000201867 6 6 -0.000109172 -0.000144594 -0.000031787 7 1 -0.000020291 -0.000026780 -0.000000921 8 6 -0.000135444 -0.000451966 -0.000350480 9 6 -0.000073831 0.000211282 -0.000318085 10 1 0.000026021 0.000101802 -0.000059927 11 1 0.000023110 -0.000051622 -0.000076705 12 1 -0.000010921 -0.000089151 0.000023758 13 1 0.000017082 0.000012629 -0.000029408 14 1 0.000030604 0.000034246 -0.000007784 15 1 0.000019623 0.000020690 0.000017194 16 1 -0.000005975 -0.000008168 0.000020112 17 1 -0.000021578 -0.000073708 -0.000083635 18 5 -0.000203620 0.000028672 0.000929661 19 1 -0.000120731 0.000108163 0.000088841 20 1 0.000100069 -0.000127532 0.000171714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929661 RMS 0.000178440 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000450( 1) 3 C 2 -0.000134( 2) 1 -0.000390( 20) 4 C 3 -0.000685( 3) 2 -0.001979( 21) 1 0.004327( 38) 0 5 C 4 -0.000618( 4) 3 -0.002003( 22) 2 0.001954( 39) 0 6 C 1 0.000444( 5) 2 0.001155( 23) 3 0.002075( 40) 0 7 H 6 0.000001( 6) 1 -0.000042( 24) 2 -0.000048( 41) 0 8 C 5 -0.000474( 7) 6 0.001736( 25) 1 0.000239( 42) 0 9 C 8 -0.000207( 8) 5 -0.001242( 26) 6 -0.001707( 43) 0 10 H 9 0.000013( 9) 8 -0.000081( 27) 5 0.000204( 44) 0 11 H 9 -0.000054( 10) 8 0.000084( 28) 5 0.000120( 45) 0 12 H 8 -0.000021( 11) 5 -0.000025( 29) 6 -0.000167( 46) 0 13 H 4 -0.000000( 12) 5 -0.000070( 30) 6 0.000022( 47) 0 14 H 3 -0.000007( 13) 4 -0.000062( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000051( 32) 6 -0.000037( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000014( 50) 0 17 H 8 -0.000073( 16) 2 0.000118( 34) 3 -0.000263( 51) 0 18 B 9 -0.000055( 17) 2 -0.001972( 35) 3 0.003393( 52) 0 19 H 18 -0.000120( 18) 1 -0.000116( 36) 2 0.000653( 53) 0 20 H 18 0.000118( 19) 19 0.000041( 37) 1 -0.000379( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004327197 RMS 0.001067637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.83868 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453061 -0.172374 -0.200816 2 6 0 -2.364777 -0.108587 1.187309 3 6 0 -1.113755 -0.030884 1.785141 4 6 0 0.042443 -0.020004 1.006125 5 6 0 -0.030781 -0.091582 -0.384144 6 6 0 -1.298864 -0.164445 -0.972041 7 1 0 -1.379661 -0.223075 -2.052853 8 6 0 1.182183 -0.096445 -1.298316 9 6 0 2.581260 -0.353913 -0.641644 10 1 0 3.191994 -0.894140 -1.368525 11 1 0 2.455278 -0.999735 0.229680 12 1 0 1.021957 -0.860331 -2.063157 13 1 0 1.005117 0.047477 1.496776 14 1 0 -1.030681 0.022162 2.864518 15 1 0 -3.262357 -0.119866 1.793995 16 1 0 -3.422036 -0.233943 -0.682519 17 1 0 1.193577 0.850626 -1.855290 18 5 0 3.170124 1.054361 -0.331523 19 1 0 3.789768 1.635115 -1.171511 20 1 0 2.949442 1.620108 0.695895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392391 0.000000 3 C 2.399539 1.388704 0.000000 4 C 2.776232 2.415654 1.394194 0.000000 5 C 2.430552 2.813768 2.425348 1.394035 0.000000 6 C 1.388173 2.408752 2.766615 2.394391 1.399631 7 H 2.141215 3.388541 3.851991 3.379491 2.149734 8 C 3.798062 4.331213 3.844911 2.572023 1.518887 9 C 5.056844 5.279066 4.432467 3.045034 2.637779 10 H 5.809573 6.166611 5.406505 4.040142 3.464012 11 H 4.996164 4.994410 4.011998 2.717447 2.716986 12 H 4.002168 4.754010 4.478688 3.329578 2.125633 13 H 3.858646 3.387670 2.139839 1.082605 2.151809 14 H 3.384861 2.147077 1.083868 2.146391 3.400962 15 H 2.153366 1.083441 2.150462 3.398884 3.897201 16 H 1.083854 2.151689 3.385076 3.860038 3.407331 17 H 4.133012 4.779057 4.399271 3.204810 2.133326 18 B 5.756924 5.856145 4.899964 3.567346 3.400257 19 H 6.571316 6.817841 5.963379 4.639393 4.265914 20 H 5.762302 5.609884 4.519049 3.352142 3.602512 6 7 8 9 10 6 C 0.000000 7 H 1.085412 0.000000 8 C 2.503333 2.673650 0.000000 9 C 3.898772 4.206842 1.566819 0.000000 10 H 4.566997 4.671045 2.163466 1.092336 0.000000 11 H 4.029321 4.529891 2.184371 1.091862 1.762998 12 H 2.657254 2.484747 1.092783 2.169927 2.278754 13 H 3.383533 4.284883 2.804391 2.686667 3.725457 14 H 3.850446 4.935834 4.715933 5.047843 6.048904 15 H 3.392381 4.284090 5.414506 6.335217 7.229085 16 H 2.143948 2.459518 4.647251 6.004633 6.682204 17 H 2.832448 2.795249 1.098769 2.202161 2.697187 18 B 4.676281 5.029449 2.492178 1.557617 2.207376 19 H 5.401147 5.563509 3.132712 2.386941 2.606392 20 H 4.900484 5.449226 3.169643 2.412742 3.262223 11 12 13 14 15 11 H 0.000000 12 H 2.707572 0.000000 13 H 2.192066 3.673898 0.000000 14 H 4.487600 5.410554 2.452719 0.000000 15 H 5.992713 5.812164 4.281083 2.479228 0.000000 16 H 5.996779 4.695486 4.942489 4.285515 2.484276 17 H 3.059874 1.732062 3.452089 5.283017 5.840761 18 B 2.246167 3.358456 3.007283 5.378371 6.875569 19 H 3.269042 3.831849 4.170688 6.490599 7.848991 20 H 2.706498 4.180926 2.625829 4.806010 6.543683 16 17 18 19 20 16 H 0.000000 17 H 4.884216 0.000000 18 B 6.726031 2.504019 0.000000 19 H 7.466097 2.796996 1.194493 0.000000 20 H 6.777407 3.191192 1.193464 2.047822 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9220703 1.0099498 0.8516529 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6846930828 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000033 -0.000057 -0.000010 Rot= 1.000000 -0.000024 -0.000015 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397809239 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19163781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 5.12D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.68D-12 2.61D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.86D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011285 -0.000025618 0.000109923 2 6 0.000160208 0.000169714 0.000093352 3 6 0.000232062 0.000258470 -0.000074748 4 6 0.000140243 0.000130359 -0.000222481 5 6 -0.000030170 -0.000074448 -0.000203555 6 6 -0.000109359 -0.000143831 -0.000032491 7 1 -0.000020373 -0.000026708 -0.000000967 8 6 -0.000135653 -0.000463637 -0.000352574 9 6 -0.000075388 0.000217814 -0.000317108 10 1 0.000026461 0.000103945 -0.000060202 11 1 0.000024238 -0.000051820 -0.000077358 12 1 -0.000010726 -0.000091012 0.000024684 13 1 0.000017259 0.000011987 -0.000029575 14 1 0.000030840 0.000034258 -0.000007887 15 1 0.000019783 0.000021212 0.000017218 16 1 -0.000005977 -0.000007543 0.000020159 17 1 -0.000021792 -0.000075426 -0.000084731 18 5 -0.000208952 0.000031918 0.000936295 19 1 -0.000128313 0.000111661 0.000087907 20 1 0.000106893 -0.000131297 0.000174139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936295 RMS 0.000180342 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000453( 1) 3 C 2 -0.000136( 2) 1 -0.000398( 20) 4 C 3 -0.000693( 3) 2 -0.002001( 21) 1 0.004368( 38) 0 5 C 4 -0.000624( 4) 3 -0.002026( 22) 2 0.001979( 39) 0 6 C 1 0.000449( 5) 2 0.001165( 23) 3 0.002106( 40) 0 7 H 6 0.000001( 6) 1 -0.000042( 24) 2 -0.000048( 41) 0 8 C 5 -0.000481( 7) 6 0.001751( 25) 1 0.000239( 42) 0 9 C 8 -0.000215( 8) 5 -0.001250( 26) 6 -0.001737( 43) 0 10 H 9 0.000013( 9) 8 -0.000082( 27) 5 0.000208( 44) 0 11 H 9 -0.000054( 10) 8 0.000087( 28) 5 0.000120( 45) 0 12 H 8 -0.000022( 11) 5 -0.000024( 29) 6 -0.000171( 46) 0 13 H 4 -0.000000( 12) 5 -0.000070( 30) 6 0.000021( 47) 0 14 H 3 -0.000008( 13) 4 -0.000063( 31) 5 0.000061( 48) 0 15 H 2 -0.000008( 14) 1 0.000051( 32) 6 -0.000038( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000013( 50) 0 17 H 8 -0.000074( 16) 2 0.000121( 34) 3 -0.000266( 51) 0 18 B 9 -0.000052( 17) 2 -0.001998( 35) 3 0.003405( 52) 0 19 H 18 -0.000123( 18) 1 -0.000140( 36) 2 0.000674( 53) 0 20 H 18 0.000119( 19) 19 0.000034( 37) 1 -0.000393( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004368333 RMS 0.001078399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.87847 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453096 -0.172447 -0.200469 2 6 0 -2.364270 -0.108046 1.187603 3 6 0 -1.113020 -0.030068 1.784904 4 6 0 0.042887 -0.019597 1.005421 5 6 0 -0.030875 -0.091822 -0.384788 6 6 0 -1.299209 -0.164897 -0.972145 7 1 0 -1.380428 -0.224077 -2.052896 8 6 0 1.181755 -0.097924 -1.299426 9 6 0 2.581017 -0.353209 -0.642645 10 1 0 3.193059 -0.890265 -1.370882 11 1 0 2.456182 -1.001753 0.226862 12 1 0 1.021543 -0.863840 -2.062266 13 1 0 1.005771 0.047916 1.495662 14 1 0 -1.029518 0.023449 2.864225 15 1 0 -3.261614 -0.119060 1.794643 16 1 0 -3.422262 -0.234215 -0.681762 17 1 0 1.192753 0.847803 -1.858521 18 5 0 3.169396 1.054459 -0.328306 19 1 0 3.784920 1.639454 -1.168404 20 1 0 2.953505 1.615278 0.702817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392402 0.000000 3 C 2.399538 1.388695 0.000000 4 C 2.776233 2.415661 1.394211 0.000000 5 C 2.430562 2.813789 2.425368 1.394036 0.000000 6 C 1.388163 2.408754 2.766616 2.394389 1.399642 7 H 2.141207 3.388545 3.851993 3.379487 2.149737 8 C 3.798078 4.331247 3.844955 2.572056 1.518904 9 C 5.056728 5.278805 4.432079 3.044589 2.637574 10 H 5.810697 6.167789 5.407517 4.040849 3.464628 11 H 4.997137 4.995847 4.013835 2.719333 2.718004 12 H 4.002178 4.753588 4.477974 3.328846 2.125448 13 H 3.858651 3.387683 2.139864 1.082608 2.151802 14 H 3.384863 2.147071 1.083868 2.146406 3.400979 15 H 2.153375 1.083441 2.150458 3.398896 3.897221 16 H 1.083855 2.151695 3.385073 3.860040 3.407342 17 H 4.133070 4.779637 4.400204 3.205735 2.133554 18 B 5.756219 5.854131 4.897034 3.564755 3.399836 19 H 6.567551 6.813006 5.958115 4.634735 4.262823 20 H 5.765694 5.611024 4.518263 3.352027 3.606050 6 7 8 9 10 6 C 0.000000 7 H 1.085413 0.000000 8 C 2.503353 2.673651 0.000000 9 C 3.898742 4.206962 1.566674 0.000000 10 H 4.567891 4.671802 2.162928 1.092408 0.000000 11 H 4.030001 4.530083 2.184176 1.091895 1.763010 12 H 2.657588 2.485729 1.092804 2.169799 2.279077 13 H 3.383533 4.284879 2.804417 2.686012 3.725788 14 H 3.850447 4.935836 4.715977 5.047373 6.049890 15 H 3.392381 4.284092 5.414539 6.334946 7.230361 16 H 2.143941 2.459512 4.647263 6.004586 6.683395 17 H 2.832154 2.794274 1.098685 2.201832 2.694420 18 B 4.676514 5.030880 2.494349 1.557732 2.206689 19 H 5.398385 5.562004 3.132430 2.386736 2.605911 20 H 4.905109 5.455287 3.175395 2.413287 3.261190 11 12 13 14 15 11 H 0.000000 12 H 2.705054 0.000000 13 H 2.194391 3.672928 0.000000 14 H 4.489635 5.409662 2.452746 0.000000 15 H 5.994186 5.811702 4.281103 2.479226 0.000000 16 H 5.997568 4.695703 4.942495 4.285515 2.484281 17 H 3.060381 1.732208 3.453307 5.284163 5.841388 18 B 2.246084 3.361511 3.003542 5.374580 6.873277 19 H 3.269294 3.834282 4.165803 6.484780 7.843829 20 H 2.706051 4.186190 2.622765 4.803132 6.544289 16 17 18 19 20 16 H 0.000000 17 H 4.884044 0.000000 18 B 6.725739 2.508263 0.000000 19 H 7.462635 2.796838 1.194509 0.000000 20 H 6.781452 3.201518 1.193458 2.047755 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9194495 1.0103618 0.8517569 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6835957654 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000057 -0.000010 Rot= 1.000000 -0.000024 -0.000015 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397831387 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19221263D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 5.14D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.67D-12 2.64D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.84D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000010845 -0.000021329 0.000109818 2 6 0.000161760 0.000173610 0.000093170 3 6 0.000234053 0.000259131 -0.000075888 4 6 0.000141836 0.000127437 -0.000224448 5 6 -0.000029698 -0.000077774 -0.000205349 6 6 -0.000109620 -0.000143129 -0.000033230 7 1 -0.000020465 -0.000026647 -0.000001015 8 6 -0.000135932 -0.000475627 -0.000354797 9 6 -0.000077224 0.000224624 -0.000316065 10 1 0.000026909 0.000106168 -0.000060482 11 1 0.000025391 -0.000052029 -0.000078034 12 1 -0.000010536 -0.000092923 0.000025629 13 1 0.000017441 0.000011347 -0.000029753 14 1 0.000031084 0.000034284 -0.000007994 15 1 0.000019947 0.000021735 0.000017247 16 1 -0.000005984 -0.000006923 0.000020212 17 1 -0.000022011 -0.000077188 -0.000085858 18 5 -0.000214038 0.000035177 0.000943234 19 1 -0.000136203 0.000115288 0.000087003 20 1 0.000114134 -0.000135233 0.000176601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943234 RMS 0.000182342 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000457( 1) 3 C 2 -0.000139( 2) 1 -0.000404( 20) 4 C 3 -0.000701( 3) 2 -0.002023( 21) 1 0.004411( 38) 0 5 C 4 -0.000631( 4) 3 -0.002049( 22) 2 0.002004( 39) 0 6 C 1 0.000454( 5) 2 0.001175( 23) 3 0.002139( 40) 0 7 H 6 0.000001( 6) 1 -0.000042( 24) 2 -0.000047( 41) 0 8 C 5 -0.000488( 7) 6 0.001768( 25) 1 0.000239( 42) 0 9 C 8 -0.000223( 8) 5 -0.001259( 26) 6 -0.001769( 43) 0 10 H 9 0.000012( 9) 8 -0.000082( 27) 5 0.000212( 44) 0 11 H 9 -0.000055( 10) 8 0.000089( 28) 5 0.000120( 45) 0 12 H 8 -0.000023( 11) 5 -0.000024( 29) 6 -0.000174( 46) 0 13 H 4 0.000000( 12) 5 -0.000071( 30) 6 0.000020( 47) 0 14 H 3 -0.000008( 13) 4 -0.000063( 31) 5 0.000061( 48) 0 15 H 2 -0.000009( 14) 1 0.000051( 32) 6 -0.000039( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000012( 50) 0 17 H 8 -0.000076( 16) 2 0.000123( 34) 3 -0.000269( 51) 0 18 B 9 -0.000050( 17) 2 -0.002024( 35) 3 0.003417( 52) 0 19 H 18 -0.000127( 18) 1 -0.000165( 36) 2 0.000696( 53) 0 20 H 18 0.000121( 19) 19 0.000026( 37) 1 -0.000408( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004410940 RMS 0.001089537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.91826 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453129 -0.172507 -0.200129 2 6 0 -2.363767 -0.107502 1.187891 3 6 0 -1.112292 -0.029264 1.784667 4 6 0 0.043329 -0.019207 1.004722 5 6 0 -0.030966 -0.092068 -0.385426 6 6 0 -1.299548 -0.165339 -0.972249 7 1 0 -1.381185 -0.225059 -2.052940 8 6 0 1.181332 -0.099414 -1.300522 9 6 0 2.580773 -0.352497 -0.643624 10 1 0 3.194122 -0.886375 -1.373208 11 1 0 2.457113 -1.003742 0.224068 12 1 0 1.021144 -0.867358 -2.061355 13 1 0 1.006420 0.048323 1.494562 14 1 0 -1.028367 0.024714 2.863932 15 1 0 -3.260877 -0.118249 1.795281 16 1 0 -3.422485 -0.234459 -0.681017 17 1 0 1.191935 0.844964 -1.861737 18 5 0 3.168663 1.054565 -0.325122 19 1 0 3.779866 1.643857 -1.165396 20 1 0 2.957768 1.610390 0.709724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392413 0.000000 3 C 2.399537 1.388686 0.000000 4 C 2.776234 2.415669 1.394229 0.000000 5 C 2.430572 2.813809 2.425389 1.394038 0.000000 6 C 1.388153 2.408757 2.766616 2.394387 1.399654 7 H 2.141199 3.388550 3.851994 3.379484 2.149739 8 C 3.798094 4.331281 3.845000 2.572088 1.518922 9 C 5.056606 5.278536 4.431682 3.044134 2.637361 10 H 5.811813 6.168955 5.408513 4.041539 3.465232 11 H 4.998137 4.997307 4.015685 2.721228 2.719039 12 H 4.002194 4.753168 4.477257 3.328110 2.125265 13 H 3.858656 3.387696 2.139888 1.082611 2.151798 14 H 3.384866 2.147064 1.083869 2.146421 3.400996 15 H 2.153384 1.083442 2.150453 3.398907 3.897242 16 H 1.083855 2.151702 3.385069 3.860041 3.407352 17 H 4.133120 4.780213 4.401136 3.206662 2.133779 18 B 5.755508 5.852127 4.894126 3.562189 3.399416 19 H 6.563623 6.808042 5.952765 4.630000 4.259605 20 H 5.769261 5.612355 4.517672 3.352099 3.609744 6 7 8 9 10 6 C 0.000000 7 H 1.085414 0.000000 8 C 2.503374 2.673652 0.000000 9 C 3.898707 4.207080 1.566525 0.000000 10 H 4.568779 4.672559 2.162386 1.092481 0.000000 11 H 4.030707 4.530303 2.183987 1.091926 1.763023 12 H 2.657931 2.486725 1.092825 2.169675 2.279417 13 H 3.383533 4.284876 2.804445 2.685346 3.726098 14 H 3.850447 4.935838 4.716022 5.046894 6.050856 15 H 3.392381 4.284093 5.414571 6.334668 7.231622 16 H 2.143934 2.459505 4.647275 6.004536 6.684581 17 H 2.831853 2.793287 1.098601 2.201496 2.691644 18 B 4.676735 5.032286 2.496508 1.557845 2.205987 19 H 5.395456 5.560308 3.132033 2.386524 2.605447 20 H 4.909887 5.461474 3.181233 2.413835 3.260108 11 12 13 14 15 11 H 0.000000 12 H 2.702548 0.000000 13 H 2.196703 3.671952 0.000000 14 H 4.491679 5.408766 2.452772 0.000000 15 H 5.995683 5.811240 4.281122 2.479225 0.000000 16 H 5.998387 4.695927 4.942500 4.285515 2.484286 17 H 3.060878 1.732358 3.454532 5.285310 5.842012 18 B 2.246006 3.364540 2.999845 5.370822 6.870996 19 H 3.269567 3.836599 4.160902 6.478905 7.838539 20 H 2.705588 4.191495 2.619883 4.800444 6.545088 16 17 18 19 20 16 H 0.000000 17 H 4.883864 0.000000 18 B 6.725435 2.512483 0.000000 19 H 7.458992 2.796517 1.194526 0.000000 20 H 6.785666 3.211924 1.193451 2.047691 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9168311 1.0107730 0.8518614 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6825381796 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000034 -0.000057 -0.000010 Rot= 1.000000 -0.000024 -0.000015 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397853937 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19273459D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 5.17D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.66D-12 2.66D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.83D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000010437 -0.000017068 0.000109728 2 6 0.000163349 0.000177537 0.000093003 3 6 0.000236104 0.000259911 -0.000077075 4 6 0.000143456 0.000124606 -0.000226529 5 6 -0.000029264 -0.000081150 -0.000207256 6 6 -0.000109957 -0.000142495 -0.000034005 7 1 -0.000020568 -0.000026598 -0.000001066 8 6 -0.000136282 -0.000487940 -0.000357152 9 6 -0.000079355 0.000231718 -0.000314955 10 1 0.000027367 0.000108472 -0.000060767 11 1 0.000026569 -0.000052250 -0.000078732 12 1 -0.000010353 -0.000094884 0.000026593 13 1 0.000017627 0.000010710 -0.000029943 14 1 0.000031338 0.000034324 -0.000008105 15 1 0.000020117 0.000022260 0.000017280 16 1 -0.000005995 -0.000006307 0.000020270 17 1 -0.000022233 -0.000078993 -0.000087015 18 5 -0.000218879 0.000038443 0.000950494 19 1 -0.000144409 0.000119049 0.000086138 20 1 0.000121805 -0.000139345 0.000179093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950494 RMS 0.000184447 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000460( 1) 3 C 2 -0.000141( 2) 1 -0.000411( 20) 4 C 3 -0.000710( 3) 2 -0.002046( 21) 1 0.004455( 38) 0 5 C 4 -0.000638( 4) 3 -0.002073( 22) 2 0.002030( 39) 0 6 C 1 0.000460( 5) 2 0.001187( 23) 3 0.002174( 40) 0 7 H 6 0.000001( 6) 1 -0.000042( 24) 2 -0.000047( 41) 0 8 C 5 -0.000496( 7) 6 0.001785( 25) 1 0.000239( 42) 0 9 C 8 -0.000231( 8) 5 -0.001268( 26) 6 -0.001802( 43) 0 10 H 9 0.000012( 9) 8 -0.000083( 27) 5 0.000216( 44) 0 11 H 9 -0.000055( 10) 8 0.000092( 28) 5 0.000121( 45) 0 12 H 8 -0.000024( 11) 5 -0.000024( 29) 6 -0.000178( 46) 0 13 H 4 0.000000( 12) 5 -0.000071( 30) 6 0.000019( 47) 0 14 H 3 -0.000008( 13) 4 -0.000064( 31) 5 0.000061( 48) 0 15 H 2 -0.000009( 14) 1 0.000051( 32) 6 -0.000039( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000011( 50) 0 17 H 8 -0.000078( 16) 2 0.000125( 34) 3 -0.000272( 51) 0 18 B 9 -0.000047( 17) 2 -0.002049( 35) 3 0.003431( 52) 0 19 H 18 -0.000131( 18) 1 -0.000191( 36) 2 0.000718( 53) 0 20 H 18 0.000122( 19) 19 0.000017( 37) 1 -0.000423( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004455069 RMS 0.001101070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.95805 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453161 -0.172552 -0.199796 2 6 0 -2.363268 -0.106956 1.188174 3 6 0 -1.111571 -0.028473 1.784430 4 6 0 0.043767 -0.018833 1.004031 5 6 0 -0.031055 -0.092320 -0.386058 6 6 0 -1.299883 -0.165771 -0.972353 7 1 0 -1.381932 -0.226021 -2.052985 8 6 0 1.180917 -0.100914 -1.301606 9 6 0 2.580527 -0.351776 -0.644582 10 1 0 3.195182 -0.882471 -1.375502 11 1 0 2.458070 -1.005703 0.221299 12 1 0 1.020758 -0.870883 -2.060426 13 1 0 1.007064 0.048699 1.493474 14 1 0 -1.027228 0.025957 2.863641 15 1 0 -3.260148 -0.117434 1.795909 16 1 0 -3.422705 -0.234676 -0.680284 17 1 0 1.191125 0.842111 -1.864936 18 5 0 3.167928 1.054679 -0.321974 19 1 0 3.774609 1.648323 -1.162484 20 1 0 2.962237 1.605445 0.716610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392424 0.000000 3 C 2.399536 1.388678 0.000000 4 C 2.776234 2.415676 1.394247 0.000000 5 C 2.430582 2.813830 2.425410 1.394039 0.000000 6 C 1.388143 2.408760 2.766617 2.394385 1.399665 7 H 2.141191 3.388555 3.851996 3.379480 2.149741 8 C 3.798110 4.331314 3.845045 2.572121 1.518939 9 C 5.056478 5.278261 4.431277 3.043670 2.637141 10 H 5.812920 6.170107 5.409492 4.042210 3.465825 11 H 4.999164 4.998788 4.017548 2.723130 2.720090 12 H 4.002215 4.752749 4.476540 3.327371 2.125083 13 H 3.858661 3.387709 2.139912 1.082615 2.151794 14 H 3.384869 2.147058 1.083869 2.146436 3.401014 15 H 2.153394 1.083442 2.150448 3.398919 3.897262 16 H 1.083856 2.151709 3.385066 3.860043 3.407363 17 H 4.133164 4.780786 4.402067 3.207588 2.134002 18 B 5.754794 5.850134 4.891244 3.559648 3.399000 19 H 6.559533 6.802950 5.947328 4.625189 4.256261 20 H 5.773006 5.613883 4.517282 3.352365 3.613596 6 7 8 9 10 6 C 0.000000 7 H 1.085415 0.000000 8 C 2.503394 2.673652 0.000000 9 C 3.898668 4.207195 1.566372 0.000000 10 H 4.569660 4.673316 2.161841 1.092557 0.000000 11 H 4.031439 4.530550 2.183804 1.091956 1.763035 12 H 2.658282 2.487735 1.092846 2.169554 2.279775 13 H 3.383534 4.284873 2.804475 2.684670 3.726387 14 H 3.850449 4.935840 4.716066 5.046406 6.051803 15 H 3.392381 4.284095 5.414603 6.334382 7.232870 16 H 2.143927 2.459499 4.647286 6.004480 6.685760 17 H 2.831545 2.792291 1.098518 2.201152 2.688861 18 B 4.676946 5.033668 2.498657 1.557957 2.205270 19 H 5.392361 5.558423 3.131521 2.386304 2.605002 20 H 4.914821 5.467790 3.187155 2.414386 3.258976 11 12 13 14 15 11 H 0.000000 12 H 2.700057 0.000000 13 H 2.199002 3.670971 0.000000 14 H 4.493728 5.407866 2.452798 0.000000 15 H 5.997202 5.810780 4.281140 2.479223 0.000000 16 H 5.999237 4.696160 4.942507 4.285515 2.484291 17 H 3.061363 1.732509 3.455763 5.286458 5.842631 18 B 2.245933 3.367542 2.996194 5.367098 6.868729 19 H 3.269860 3.838801 4.155986 6.472974 7.833122 20 H 2.705109 4.196840 2.617189 4.797953 6.546088 16 17 18 19 20 16 H 0.000000 17 H 4.883676 0.000000 18 B 6.725121 2.516678 0.000000 19 H 7.455168 2.796034 1.194543 0.000000 20 H 6.790054 3.222406 1.193444 2.047629 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9142163 1.0111833 0.8519662 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6815140283 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000035 -0.000056 -0.000010 Rot= 1.000000 -0.000025 -0.000015 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397876911 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19320428D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 6.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 5.19D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.65D-12 2.68D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.81D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000010059 -0.000012836 0.000109656 2 6 0.000164977 0.000181498 0.000092854 3 6 0.000238220 0.000260816 -0.000078312 4 6 0.000145107 0.000121869 -0.000228730 5 6 -0.000028867 -0.000084582 -0.000209281 6 6 -0.000110373 -0.000141932 -0.000034818 7 1 -0.000020682 -0.000026561 -0.000001120 8 6 -0.000136702 -0.000500579 -0.000359644 9 6 -0.000081798 0.000239104 -0.000313773 10 1 0.000027835 0.000110863 -0.000061055 11 1 0.000027773 -0.000052485 -0.000079456 12 1 -0.000010175 -0.000096895 0.000027574 13 1 0.000017819 0.000010076 -0.000030144 14 1 0.000031602 0.000034380 -0.000008221 15 1 0.000020293 0.000022786 0.000017319 16 1 -0.000006011 -0.000005697 0.000020334 17 1 -0.000022459 -0.000080841 -0.000088202 18 5 -0.000223474 0.000041710 0.000958087 19 1 -0.000152939 0.000122945 0.000085324 20 1 0.000129914 -0.000143637 0.000181609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958087 RMS 0.000186658 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000464( 1) 3 C 2 -0.000144( 2) 1 -0.000417( 20) 4 C 3 -0.000719( 3) 2 -0.002069( 21) 1 0.004501( 38) 0 5 C 4 -0.000645( 4) 3 -0.002098( 22) 2 0.002056( 39) 0 6 C 1 0.000465( 5) 2 0.001199( 23) 3 0.002209( 40) 0 7 H 6 0.000001( 6) 1 -0.000042( 24) 2 -0.000047( 41) 0 8 C 5 -0.000503( 7) 6 0.001804( 25) 1 0.000239( 42) 0 9 C 8 -0.000239( 8) 5 -0.001277( 26) 6 -0.001835( 43) 0 10 H 9 0.000011( 9) 8 -0.000083( 27) 5 0.000220( 44) 0 11 H 9 -0.000056( 10) 8 0.000094( 28) 5 0.000121( 45) 0 12 H 8 -0.000025( 11) 5 -0.000024( 29) 6 -0.000182( 46) 0 13 H 4 0.000000( 12) 5 -0.000072( 30) 6 0.000018( 47) 0 14 H 3 -0.000008( 13) 4 -0.000065( 31) 5 0.000061( 48) 0 15 H 2 -0.000009( 14) 1 0.000051( 32) 6 -0.000040( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000010( 50) 0 17 H 8 -0.000080( 16) 2 0.000127( 34) 3 -0.000276( 51) 0 18 B 9 -0.000045( 17) 2 -0.002073( 35) 3 0.003446( 52) 0 19 H 18 -0.000136( 18) 1 -0.000218( 36) 2 0.000742( 53) 0 20 H 18 0.000123( 19) 19 0.000008( 37) 1 -0.000439( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004500770 RMS 0.001113017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Point Number: 201 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 7.99784 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453190 -0.172584 -0.199469 2 6 0 -2.362773 -0.106409 1.188450 3 6 0 -1.110858 -0.027694 1.784195 4 6 0 0.044202 -0.018474 1.003345 5 6 0 -0.031141 -0.092578 -0.386685 6 6 0 -1.300212 -0.166194 -0.972458 7 1 0 -1.382669 -0.226964 -2.053030 8 6 0 1.180508 -0.102423 -1.302676 9 6 0 2.580278 -0.351045 -0.645518 10 1 0 3.196237 -0.878556 -1.377761 11 1 0 2.459051 -1.007635 0.218556 12 1 0 1.020387 -0.874412 -2.059480 13 1 0 1.007702 0.049046 1.492400 14 1 0 -1.026101 0.027178 2.863351 15 1 0 -3.259426 -0.116616 1.796526 16 1 0 -3.422920 -0.234867 -0.679562 17 1 0 1.190321 0.839246 -1.868116 18 5 0 3.167192 1.054799 -0.318860 19 1 0 3.769150 1.652851 -1.159667 20 1 0 2.966913 1.600444 0.723471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392435 0.000000 3 C 2.399536 1.388669 0.000000 4 C 2.776235 2.415684 1.394265 0.000000 5 C 2.430591 2.813850 2.425431 1.394041 0.000000 6 C 1.388132 2.408763 2.766618 2.394384 1.399676 7 H 2.141182 3.388560 3.851998 3.379477 2.149743 8 C 3.798125 4.331348 3.845090 2.572154 1.518957 9 C 5.056343 5.277977 4.430863 3.043195 2.636912 10 H 5.814017 6.171244 5.410453 4.042862 3.466405 11 H 5.000217 5.000290 4.019423 2.725038 2.721158 12 H 4.002242 4.752331 4.475820 3.326630 2.124904 13 H 3.858667 3.387721 2.139937 1.082619 2.151792 14 H 3.384872 2.147052 1.083870 2.146452 3.401032 15 H 2.153403 1.083442 2.150443 3.398931 3.897283 16 H 1.083856 2.151716 3.385063 3.860044 3.407373 17 H 4.133202 4.781354 4.402997 3.208514 2.134222 18 B 5.754078 5.848154 4.888388 3.557134 3.398588 19 H 6.555281 6.797730 5.941803 4.620301 4.252791 20 H 5.776934 5.615613 4.517099 3.352829 3.617609 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 C 2.503415 2.673652 0.000000 9 C 3.898623 4.207307 1.566214 0.000000 10 H 4.570535 4.674071 2.161292 1.092636 0.000000 11 H 4.032196 4.530824 2.183628 1.091984 1.763047 12 H 2.658640 2.488756 1.092867 2.169438 2.280150 13 H 3.383537 4.284872 2.804506 2.683982 3.726655 14 H 3.850450 4.935842 4.716111 5.045908 6.052729 15 H 3.392381 4.284096 5.414635 6.334089 7.234103 16 H 2.143920 2.459492 4.647296 6.004419 6.686932 17 H 2.831231 2.791286 1.098435 2.200800 2.686073 18 B 4.677148 5.035027 2.500794 1.558067 2.204535 19 H 5.389100 5.556351 3.130895 2.386078 2.604575 20 H 4.919913 5.474234 3.193160 2.414939 3.257791 11 12 13 14 15 11 H 0.000000 12 H 2.697583 0.000000 13 H 2.201287 3.669984 0.000000 14 H 4.495783 5.406962 2.452823 0.000000 15 H 5.998741 5.810321 4.281159 2.479220 0.000000 16 H 6.000115 4.696399 4.942513 4.285515 2.484296 17 H 3.061837 1.732664 3.456998 5.287605 5.843246 18 B 2.245866 3.370517 2.992591 5.363411 6.866476 19 H 3.270175 3.840888 4.151053 6.466987 7.827578 20 H 2.704614 4.202225 2.614688 4.795666 6.547293 16 17 18 19 20 16 H 0.000000 17 H 4.883480 0.000000 18 B 6.724799 2.520848 0.000000 19 H 7.451164 2.795391 1.194561 0.000000 20 H 6.794618 3.232959 1.193438 2.047569 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9116065 1.0115922 0.8520711 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6805181555 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000035 -0.000056 -0.000010 Rot= 1.000000 -0.000025 -0.000016 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397900334 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19362227D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 6.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 5.21D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.64D-12 2.70D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.80D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009713 -0.000008635 0.000109601 2 6 0.000166650 0.000185494 0.000092721 3 6 0.000240405 0.000261851 -0.000079602 4 6 0.000146791 0.000119228 -0.000231056 5 6 -0.000028508 -0.000088075 -0.000211431 6 6 -0.000110869 -0.000141447 -0.000035672 7 1 -0.000020807 -0.000026538 -0.000001176 8 6 -0.000137192 -0.000513545 -0.000362277 9 6 -0.000084566 0.000246788 -0.000312516 10 1 0.000028316 0.000113341 -0.000061346 11 1 0.000029002 -0.000052733 -0.000080205 12 1 -0.000010004 -0.000098955 0.000028571 13 1 0.000018016 0.000009446 -0.000030358 14 1 0.000031876 0.000034452 -0.000008343 15 1 0.000020476 0.000023315 0.000017363 16 1 -0.000006032 -0.000005091 0.000020404 17 1 -0.000022688 -0.000082731 -0.000089416 18 5 -0.000227825 0.000044972 0.000966026 19 1 -0.000161799 0.000126979 0.000084571 20 1 0.000138472 -0.000148115 0.000184140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966026 RMS 0.000188979 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000469( 1) 3 C 2 -0.000146( 2) 1 -0.000422( 20) 4 C 3 -0.000728( 3) 2 -0.002092( 21) 1 0.004548( 38) 0 5 C 4 -0.000653( 4) 3 -0.002123( 22) 2 0.002084( 39) 0 6 C 1 0.000471( 5) 2 0.001212( 23) 3 0.002246( 40) 0 7 H 6 0.000001( 6) 1 -0.000043( 24) 2 -0.000047( 41) 0 8 C 5 -0.000510( 7) 6 0.001824( 25) 1 0.000238( 42) 0 9 C 8 -0.000247( 8) 5 -0.001286( 26) 6 -0.001869( 43) 0 10 H 9 0.000011( 9) 8 -0.000083( 27) 5 0.000225( 44) 0 11 H 9 -0.000056( 10) 8 0.000097( 28) 5 0.000121( 45) 0 12 H 8 -0.000026( 11) 5 -0.000024( 29) 6 -0.000186( 46) 0 13 H 4 0.000000( 12) 5 -0.000072( 30) 6 0.000016( 47) 0 14 H 3 -0.000008( 13) 4 -0.000065( 31) 5 0.000062( 48) 0 15 H 2 -0.000009( 14) 1 0.000052( 32) 6 -0.000041( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000009( 50) 0 17 H 8 -0.000081( 16) 2 0.000130( 34) 3 -0.000280( 51) 0 18 B 9 -0.000042( 17) 2 -0.002096( 35) 3 0.003462( 52) 0 19 H 18 -0.000140( 18) 1 -0.000246( 36) 2 0.000767( 53) 0 20 H 18 0.000124( 19) 19 -0.000002( 37) 1 -0.000455( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004548079 RMS 0.001125396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Point Number: 202 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.03763 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453218 -0.172603 -0.199149 2 6 0 -2.362284 -0.105861 1.188721 3 6 0 -1.110152 -0.026927 1.783960 4 6 0 0.044634 -0.018129 1.002667 5 6 0 -0.031224 -0.092841 -0.387305 6 6 0 -1.300537 -0.166606 -0.972564 7 1 0 -1.383396 -0.227887 -2.053077 8 6 0 1.180106 -0.103941 -1.303734 9 6 0 2.580025 -0.350307 -0.646432 10 1 0 3.197288 -0.874629 -1.379986 11 1 0 2.460057 -1.009537 0.215840 12 1 0 1.020028 -0.877944 -2.058517 13 1 0 1.008334 0.049364 1.491339 14 1 0 -1.024987 0.028378 2.863062 15 1 0 -3.258713 -0.115796 1.797132 16 1 0 -3.423132 -0.235034 -0.678852 17 1 0 1.189526 0.836372 -1.871276 18 5 0 3.166456 1.054927 -0.315783 19 1 0 3.763490 1.657438 -1.156942 20 1 0 2.971801 1.595387 0.730301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392446 0.000000 3 C 2.399535 1.388659 0.000000 4 C 2.776236 2.415692 1.394284 0.000000 5 C 2.430601 2.813871 2.425453 1.394044 0.000000 6 C 1.388121 2.408765 2.766619 2.394382 1.399688 7 H 2.141174 3.388565 3.852000 3.379473 2.149745 8 C 3.798140 4.331381 3.845135 2.572186 1.518974 9 C 5.056202 5.277685 4.430438 3.042709 2.636675 10 H 5.815104 6.172366 5.411394 4.043495 3.466972 11 H 5.001294 5.001810 4.021307 2.726950 2.722241 12 H 4.002273 4.751916 4.475100 3.325886 2.124727 13 H 3.858674 3.387734 2.139961 1.082624 2.151792 14 H 3.384875 2.147045 1.083870 2.146468 3.401051 15 H 2.153413 1.083442 2.150438 3.398943 3.897304 16 H 1.083857 2.151724 3.385060 3.860046 3.407384 17 H 4.133234 4.781918 4.403925 3.209439 2.134440 18 B 5.753362 5.846190 4.885561 3.554650 3.398182 19 H 6.550869 6.792383 5.936192 4.615336 4.249196 20 H 5.781046 5.617549 4.517127 3.353494 3.621783 6 7 8 9 10 6 C 0.000000 7 H 1.085417 0.000000 8 C 2.503435 2.673652 0.000000 9 C 3.898573 4.207415 1.566051 0.000000 10 H 4.571402 4.674825 2.160740 1.092716 0.000000 11 H 4.032977 4.531125 2.183457 1.092011 1.763057 12 H 2.659007 2.489789 1.092887 2.169326 2.280543 13 H 3.383541 4.284872 2.804539 2.683284 3.726900 14 H 3.850451 4.935844 4.716157 5.045400 6.053634 15 H 3.392381 4.284098 5.414667 6.333787 7.235320 16 H 2.143912 2.459486 4.647307 6.004352 6.688096 17 H 2.830912 2.790273 1.098354 2.200440 2.683281 18 B 4.677342 5.036363 2.502921 1.558176 2.203784 19 H 5.385676 5.554093 3.130157 2.385844 2.604169 20 H 4.925163 5.480808 3.199247 2.415493 3.256552 11 12 13 14 15 11 H 0.000000 12 H 2.695125 0.000000 13 H 2.203558 3.668993 0.000000 14 H 4.497842 5.406057 2.452848 0.000000 15 H 6.000299 5.809864 4.281177 2.479218 0.000000 16 H 6.001020 4.696646 4.942520 4.285516 2.484301 17 H 3.062300 1.732821 3.458235 5.288750 5.843857 18 B 2.245804 3.373465 2.989036 5.359763 6.864241 19 H 3.270508 3.842862 4.146104 6.460943 7.821908 20 H 2.704104 4.207646 2.612387 4.793590 6.548708 16 17 18 19 20 16 H 0.000000 17 H 4.883278 0.000000 18 B 6.724470 2.524991 0.000000 19 H 7.446984 2.794587 1.194578 0.000000 20 H 6.799362 3.243580 1.193432 2.047513 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9090033 1.0119995 0.8521760 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6795465451 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000036 -0.000056 -0.000010 Rot= 1.000000 -0.000025 -0.000016 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397924230 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19398934D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 6.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 5.24D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.63D-12 2.71D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.78D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009397 -0.000004469 0.000109566 2 6 0.000168369 0.000189527 0.000092606 3 6 0.000242666 0.000263021 -0.000080947 4 6 0.000148511 0.000116686 -0.000233513 5 6 -0.000028188 -0.000091632 -0.000213710 6 6 -0.000111445 -0.000141044 -0.000036569 7 1 -0.000020944 -0.000026529 -0.000001234 8 6 -0.000137751 -0.000526837 -0.000365052 9 6 -0.000087677 0.000254776 -0.000311179 10 1 0.000028809 0.000115911 -0.000061637 11 1 0.000030258 -0.000052994 -0.000080980 12 1 -0.000009840 -0.000101061 0.000029582 13 1 0.000018218 0.000008818 -0.000030585 14 1 0.000032162 0.000034541 -0.000008469 15 1 0.000020666 0.000023845 0.000017413 16 1 -0.000006058 -0.000004492 0.000020480 17 1 -0.000022921 -0.000084662 -0.000090657 18 5 -0.000231930 0.000048222 0.000974319 19 1 -0.000170995 0.000131152 0.000083889 20 1 0.000147486 -0.000152780 0.000186677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974319 RMS 0.000191414 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000473( 1) 3 C 2 -0.000148( 2) 1 -0.000426( 20) 4 C 3 -0.000737( 3) 2 -0.002116( 21) 1 0.004597( 38) 0 5 C 4 -0.000662( 4) 3 -0.002150( 22) 2 0.002111( 39) 0 6 C 1 0.000477( 5) 2 0.001226( 23) 3 0.002285( 40) 0 7 H 6 0.000001( 6) 1 -0.000043( 24) 2 -0.000047( 41) 0 8 C 5 -0.000518( 7) 6 0.001844( 25) 1 0.000238( 42) 0 9 C 8 -0.000255( 8) 5 -0.001297( 26) 6 -0.001904( 43) 0 10 H 9 0.000010( 9) 8 -0.000084( 27) 5 0.000229( 44) 0 11 H 9 -0.000057( 10) 8 0.000100( 28) 5 0.000122( 45) 0 12 H 8 -0.000027( 11) 5 -0.000023( 29) 6 -0.000190( 46) 0 13 H 4 0.000000( 12) 5 -0.000073( 30) 6 0.000015( 47) 0 14 H 3 -0.000008( 13) 4 -0.000066( 31) 5 0.000062( 48) 0 15 H 2 -0.000009( 14) 1 0.000052( 32) 6 -0.000042( 49) 0 16 H 1 -0.000005( 15) 2 -0.000042( 33) 3 -0.000008( 50) 0 17 H 8 -0.000083( 16) 2 0.000132( 34) 3 -0.000283( 51) 0 18 B 9 -0.000040( 17) 2 -0.002118( 35) 3 0.003479( 52) 0 19 H 18 -0.000145( 18) 1 -0.000276( 36) 2 0.000792( 53) 0 20 H 18 0.000125( 19) 19 -0.000012( 37) 1 -0.000473( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004597024 RMS 0.001138221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Point Number: 203 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.07742 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453245 -0.172610 -0.198835 2 6 0 -2.361800 -0.105313 1.188986 3 6 0 -1.109454 -0.026173 1.783726 4 6 0 0.045061 -0.017799 1.001995 5 6 0 -0.031304 -0.093108 -0.387920 6 6 0 -1.300857 -0.167009 -0.972670 7 1 0 -1.384113 -0.228792 -2.053125 8 6 0 1.179710 -0.105467 -1.304778 9 6 0 2.579768 -0.349560 -0.647323 10 1 0 3.198334 -0.870693 -1.382175 11 1 0 2.461085 -1.011408 0.213152 12 1 0 1.019682 -0.881477 -2.057538 13 1 0 1.008961 0.049654 1.490292 14 1 0 -1.023886 0.029557 2.862775 15 1 0 -3.258007 -0.114974 1.797728 16 1 0 -3.423341 -0.235177 -0.678154 17 1 0 1.188739 0.833489 -1.874414 18 5 0 3.165723 1.055061 -0.312743 19 1 0 3.757633 1.662083 -1.154306 20 1 0 2.976902 1.590276 0.737093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392458 0.000000 3 C 2.399535 1.388650 0.000000 4 C 2.776237 2.415700 1.394303 0.000000 5 C 2.430611 2.813893 2.425476 1.394046 0.000000 6 C 1.388110 2.408768 2.766621 2.394381 1.399699 7 H 2.141166 3.388570 3.852002 3.379469 2.149746 8 C 3.798154 4.331414 3.845181 2.572219 1.518992 9 C 5.056053 5.277384 4.430004 3.042212 2.636428 10 H 5.816180 6.173472 5.412317 4.044109 3.467526 11 H 5.002395 5.003347 4.023201 2.728865 2.723338 12 H 4.002310 4.751502 4.474380 3.325142 2.124552 13 H 3.858681 3.387747 2.139985 1.082629 2.151793 14 H 3.384878 2.147038 1.083870 2.146484 3.401071 15 H 2.153423 1.083442 2.150433 3.398955 3.897326 16 H 1.083858 2.151731 3.385057 3.860047 3.407394 17 H 4.133260 4.782478 4.404849 3.210360 2.134655 18 B 5.752647 5.844242 4.882765 3.552196 3.397783 19 H 6.546298 6.786911 5.930495 4.610295 4.245478 20 H 5.785345 5.619694 4.517372 3.354365 3.626119 6 7 8 9 10 6 C 0.000000 7 H 1.085418 0.000000 8 C 2.503456 2.673653 0.000000 9 C 3.898516 4.207519 1.565884 0.000000 10 H 4.572262 4.675577 2.160186 1.092799 0.000000 11 H 4.033781 4.531451 2.183292 1.092037 1.763067 12 H 2.659380 2.490832 1.092908 2.169219 2.280955 13 H 3.383545 4.284873 2.804573 2.682574 3.727124 14 H 3.850453 4.935847 4.716202 5.044882 6.054518 15 H 3.392381 4.284099 5.414699 6.333476 7.236520 16 H 2.143905 2.459480 4.647317 6.004278 6.689253 17 H 2.830587 2.789255 1.098273 2.200073 2.680486 18 B 4.677531 5.037679 2.505036 1.558284 2.203015 19 H 5.382089 5.551651 3.129307 2.385604 2.603784 20 H 4.930574 5.487510 3.205414 2.416047 3.255257 11 12 13 14 15 11 H 0.000000 12 H 2.692687 0.000000 13 H 2.205812 3.667999 0.000000 14 H 4.499904 5.405149 2.452872 0.000000 15 H 6.001874 5.809409 4.281195 2.479216 0.000000 16 H 6.001953 4.696899 4.942528 4.285516 2.484306 17 H 3.062751 1.732981 3.459474 5.289893 5.844464 18 B 2.245747 3.376386 2.985532 5.356155 6.862024 19 H 3.270861 3.844724 4.141138 6.454843 7.816114 20 H 2.703579 4.213103 2.610290 4.791729 6.550337 16 17 18 19 20 16 H 0.000000 17 H 4.883069 0.000000 18 B 6.724136 2.529106 0.000000 19 H 7.442627 2.793625 1.194596 0.000000 20 H 6.804286 3.254262 1.193426 2.047459 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9064079 1.0124049 0.8522808 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6785962990 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000037 -0.000055 -0.000010 Rot= 1.000000 -0.000025 -0.000016 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397948626 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19430636D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 6.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 5.25D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.62D-12 2.73D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.77D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009111 -0.000000338 0.000109550 2 6 0.000170139 0.000193599 0.000092509 3 6 0.000245004 0.000264330 -0.000082349 4 6 0.000150267 0.000114242 -0.000236105 5 6 -0.000027905 -0.000095259 -0.000216122 6 6 -0.000112103 -0.000140728 -0.000037508 7 1 -0.000021092 -0.000026533 -0.000001296 8 6 -0.000138378 -0.000540450 -0.000367972 9 6 -0.000091145 0.000263075 -0.000309757 10 1 0.000029315 0.000118573 -0.000061928 11 1 0.000031541 -0.000053270 -0.000081782 12 1 -0.000009681 -0.000103213 0.000030606 13 1 0.000018426 0.000008192 -0.000030825 14 1 0.000032459 0.000034647 -0.000008601 15 1 0.000020862 0.000024378 0.000017469 16 1 -0.000006088 -0.000003898 0.000020564 17 1 -0.000023156 -0.000086632 -0.000091923 18 5 -0.000235789 0.000051453 0.000982972 19 1 -0.000180529 0.000135466 0.000083290 20 1 0.000156964 -0.000157635 0.000189208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982972 RMS 0.000193963 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000478( 1) 3 C 2 -0.000151( 2) 1 -0.000431( 20) 4 C 3 -0.000747( 3) 2 -0.002140( 21) 1 0.004648( 38) 0 5 C 4 -0.000671( 4) 3 -0.002176( 22) 2 0.002140( 39) 0 6 C 1 0.000484( 5) 2 0.001240( 23) 3 0.002324( 40) 0 7 H 6 0.000001( 6) 1 -0.000043( 24) 2 -0.000047( 41) 0 8 C 5 -0.000526( 7) 6 0.001867( 25) 1 0.000237( 42) 0 9 C 8 -0.000263( 8) 5 -0.001307( 26) 6 -0.001941( 43) 0 10 H 9 0.000010( 9) 8 -0.000084( 27) 5 0.000234( 44) 0 11 H 9 -0.000057( 10) 8 0.000103( 28) 5 0.000122( 45) 0 12 H 8 -0.000028( 11) 5 -0.000023( 29) 6 -0.000194( 46) 0 13 H 4 0.000000( 12) 5 -0.000074( 30) 6 0.000014( 47) 0 14 H 3 -0.000008( 13) 4 -0.000066( 31) 5 0.000062( 48) 0 15 H 2 -0.000009( 14) 1 0.000052( 32) 6 -0.000043( 49) 0 16 H 1 -0.000005( 15) 2 -0.000043( 33) 3 -0.000007( 50) 0 17 H 8 -0.000085( 16) 2 0.000135( 34) 3 -0.000287( 51) 0 18 B 9 -0.000037( 17) 2 -0.002140( 35) 3 0.003498( 52) 0 19 H 18 -0.000150( 18) 1 -0.000306( 36) 2 0.000819( 53) 0 20 H 18 0.000125( 19) 19 -0.000023( 37) 1 -0.000491( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004647624 RMS 0.001151505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Point Number: 204 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.11721 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453270 -0.172605 -0.198528 2 6 0 -2.361321 -0.104765 1.189245 3 6 0 -1.108764 -0.025430 1.783493 4 6 0 0.045485 -0.017482 1.001329 5 6 0 -0.031382 -0.093380 -0.388528 6 6 0 -1.301171 -0.167403 -0.972776 7 1 0 -1.384819 -0.229678 -2.053174 8 6 0 1.179321 -0.106999 -1.305808 9 6 0 2.579507 -0.348805 -0.648191 10 1 0 3.199373 -0.866748 -1.384327 11 1 0 2.462136 -1.013250 0.210493 12 1 0 1.019349 -0.885007 -2.056546 13 1 0 1.009581 0.049917 1.489259 14 1 0 -1.022798 0.030715 2.862489 15 1 0 -3.257309 -0.114152 1.798313 16 1 0 -3.423546 -0.235297 -0.677467 17 1 0 1.187960 0.830600 -1.877528 18 5 0 3.164993 1.055202 -0.309741 19 1 0 3.751581 1.666783 -1.151755 20 1 0 2.982218 1.585111 0.743844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392470 0.000000 3 C 2.399535 1.388640 0.000000 4 C 2.776238 2.415708 1.394322 0.000000 5 C 2.430621 2.813914 2.425499 1.394049 0.000000 6 C 1.388099 2.408771 2.766622 2.394379 1.399711 7 H 2.141157 3.388575 3.852004 3.379465 2.149747 8 C 3.798169 4.331447 3.845226 2.572252 1.519009 9 C 5.055896 5.277073 4.429560 3.041703 2.636172 10 H 5.817244 6.174562 5.413220 4.044703 3.468068 11 H 5.003518 5.004901 4.025102 2.730783 2.724448 12 H 4.002352 4.751091 4.473660 3.324396 2.124380 13 H 3.858688 3.387759 2.140009 1.082635 2.151795 14 H 3.384881 2.147031 1.083870 2.146501 3.401091 15 H 2.153433 1.083443 2.150427 3.398967 3.897347 16 H 1.083858 2.151738 3.385053 3.860049 3.407404 17 H 4.133282 4.783033 4.405770 3.211279 2.134867 18 B 5.751935 5.842314 4.880000 3.549773 3.397391 19 H 6.541572 6.781314 5.924713 4.605178 4.241638 20 H 5.789832 5.622052 4.517837 3.355444 3.630618 6 7 8 9 10 6 C 0.000000 7 H 1.085419 0.000000 8 C 2.503477 2.673653 0.000000 9 C 3.898451 4.207618 1.565711 0.000000 10 H 4.573113 4.676328 2.159629 1.092885 0.000000 11 H 4.034608 4.531803 2.183134 1.092062 1.763075 12 H 2.659760 2.491885 1.092930 2.169117 2.281386 13 H 3.383551 4.284875 2.804609 2.681853 3.727326 14 H 3.850455 4.935849 4.716248 5.044354 6.055379 15 H 3.392381 4.284101 5.414730 6.333156 7.237704 16 H 2.143897 2.459473 4.647328 6.004197 6.690400 17 H 2.830258 2.788232 1.098194 2.199697 2.677690 18 B 4.677714 5.038975 2.507141 1.558390 2.202228 19 H 5.378343 5.549029 3.128347 2.385357 2.603421 20 H 4.936144 5.494341 3.211658 2.416602 3.253902 11 12 13 14 15 11 H 0.000000 12 H 2.690269 0.000000 13 H 2.208049 3.667002 0.000000 14 H 4.501967 5.404241 2.452895 0.000000 15 H 6.003466 5.808955 4.281213 2.479214 0.000000 16 H 6.002911 4.697158 4.942536 4.285516 2.484311 17 H 3.063191 1.733143 3.460713 5.291033 5.845065 18 B 2.245694 3.379279 2.982080 5.352589 6.859829 19 H 3.271233 3.846475 4.136154 6.448687 7.810197 20 H 2.703041 4.218592 2.608402 4.790090 6.552183 16 17 18 19 20 16 H 0.000000 17 H 4.882855 0.000000 18 B 6.723799 2.533192 0.000000 19 H 7.438098 2.792507 1.194615 0.000000 20 H 6.809393 3.265002 1.193420 2.047409 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9038217 1.0128081 0.8523853 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6776655958 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000037 -0.000055 -0.000010 Rot= 1.000000 -0.000025 -0.000016 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397973547 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19457415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 6.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 5.27D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.61D-12 2.74D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.76D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008853 0.000003753 0.000109555 2 6 0.000171962 0.000197711 0.000092430 3 6 0.000247423 0.000265780 -0.000083810 4 6 0.000152063 0.000111897 -0.000238837 5 6 -0.000027659 -0.000098959 -0.000218672 6 6 -0.000112843 -0.000140505 -0.000038492 7 1 -0.000021253 -0.000026553 -0.000001361 8 6 -0.000139072 -0.000554379 -0.000371038 9 6 -0.000094985 0.000271688 -0.000308244 10 1 0.000029837 0.000121330 -0.000062215 11 1 0.000032850 -0.000053559 -0.000082611 12 1 -0.000009528 -0.000105408 0.000031642 13 1 0.000018640 0.000007569 -0.000031079 14 1 0.000032768 0.000034771 -0.000008739 15 1 0.000021067 0.000024913 0.000017531 16 1 -0.000006124 -0.000003310 0.000020654 17 1 -0.000023395 -0.000088639 -0.000093212 18 5 -0.000239402 0.000054657 0.000991989 19 1 -0.000190406 0.000139920 0.000082787 20 1 0.000166910 -0.000162680 0.000191723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991989 RMS 0.000196630 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000483( 1) 3 C 2 -0.000153( 2) 1 -0.000434( 20) 4 C 3 -0.000758( 3) 2 -0.002165( 21) 1 0.004700( 38) 0 5 C 4 -0.000680( 4) 3 -0.002204( 22) 2 0.002169( 39) 0 6 C 1 0.000491( 5) 2 0.001256( 23) 3 0.002365( 40) 0 7 H 6 0.000001( 6) 1 -0.000043( 24) 2 -0.000047( 41) 0 8 C 5 -0.000533( 7) 6 0.001890( 25) 1 0.000236( 42) 0 9 C 8 -0.000271( 8) 5 -0.001319( 26) 6 -0.001978( 43) 0 10 H 9 0.000009( 9) 8 -0.000085( 27) 5 0.000239( 44) 0 11 H 9 -0.000058( 10) 8 0.000106( 28) 5 0.000123( 45) 0 12 H 8 -0.000029( 11) 5 -0.000023( 29) 6 -0.000198( 46) 0 13 H 4 0.000000( 12) 5 -0.000074( 30) 6 0.000013( 47) 0 14 H 3 -0.000008( 13) 4 -0.000067( 31) 5 0.000062( 48) 0 15 H 2 -0.000009( 14) 1 0.000053( 32) 6 -0.000044( 49) 0 16 H 1 -0.000005( 15) 2 -0.000043( 33) 3 -0.000006( 50) 0 17 H 8 -0.000087( 16) 2 0.000137( 34) 3 -0.000291( 51) 0 18 B 9 -0.000035( 17) 2 -0.002161( 35) 3 0.003518( 52) 0 19 H 18 -0.000155( 18) 1 -0.000338( 36) 2 0.000846( 53) 0 20 H 18 0.000126( 19) 19 -0.000035( 37) 1 -0.000510( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004699883 RMS 0.001165256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Point Number: 205 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.15700 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453294 -0.172589 -0.198228 2 6 0 -2.360847 -0.104217 1.189499 3 6 0 -1.108082 -0.024700 1.783261 4 6 0 0.045904 -0.017179 1.000671 5 6 0 -0.031458 -0.093657 -0.389131 6 6 0 -1.301482 -0.167788 -0.972883 7 1 0 -1.385516 -0.230545 -2.053224 8 6 0 1.178938 -0.108536 -1.306825 9 6 0 2.579240 -0.348043 -0.649035 10 1 0 3.200407 -0.862797 -1.386441 11 1 0 2.463206 -1.015061 0.207863 12 1 0 1.019027 -0.888532 -2.055540 13 1 0 1.010195 0.050154 1.488239 14 1 0 -1.021723 0.031852 2.862205 15 1 0 -3.256620 -0.113330 1.798888 16 1 0 -3.423748 -0.235396 -0.676792 17 1 0 1.187191 0.827707 -1.880617 18 5 0 3.164269 1.055347 -0.306776 19 1 0 3.745337 1.671535 -1.149285 20 1 0 2.987750 1.579894 0.750545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392482 0.000000 3 C 2.399534 1.388631 0.000000 4 C 2.776239 2.415715 1.394342 0.000000 5 C 2.430631 2.813936 2.425523 1.394053 0.000000 6 C 1.388087 2.408774 2.766624 2.394378 1.399722 7 H 2.141148 3.388580 3.852007 3.379461 2.149748 8 C 3.798183 4.331480 3.845272 2.572284 1.519026 9 C 5.055730 5.276752 4.429104 3.041182 2.635906 10 H 5.818297 6.175634 5.414103 4.045277 3.468596 11 H 5.004662 5.006469 4.027009 2.732702 2.725571 12 H 4.002399 4.750682 4.472941 3.323651 2.124210 13 H 3.858696 3.387771 2.140032 1.082641 2.151799 14 H 3.384884 2.147024 1.083871 2.146518 3.401112 15 H 2.153443 1.083443 2.150422 3.398980 3.897369 16 H 1.083859 2.151746 3.385050 3.860050 3.407415 17 H 4.133298 4.783583 4.406686 3.212193 2.135075 18 B 5.751228 5.840405 4.877268 3.547383 3.397008 19 H 6.536691 6.775595 5.918844 4.599985 4.237678 20 H 5.794509 5.624625 4.518525 3.356734 3.635279 6 7 8 9 10 6 C 0.000000 7 H 1.085420 0.000000 8 C 2.503499 2.673653 0.000000 9 C 3.898380 4.207712 1.565534 0.000000 10 H 4.573956 4.677076 2.159071 1.092973 0.000000 11 H 4.035456 4.532179 2.182982 1.092086 1.763081 12 H 2.660147 2.492947 1.092951 2.169020 2.281836 13 H 3.383558 4.284878 2.804646 2.681120 3.727506 14 H 3.850457 4.935852 4.716294 5.043814 6.056218 15 H 3.392381 4.284102 5.414762 6.332825 7.238869 16 H 2.143888 2.459467 4.647338 6.004109 6.691537 17 H 2.829926 2.787205 1.098115 2.199314 2.674894 18 B 4.677893 5.040252 2.509235 1.558494 2.201422 19 H 5.374440 5.546230 3.127279 2.385105 2.603081 20 H 4.941873 5.501297 3.217976 2.417157 3.252488 11 12 13 14 15 11 H 0.000000 12 H 2.687872 0.000000 13 H 2.210269 3.666004 0.000000 14 H 4.504031 5.403331 2.452918 0.000000 15 H 6.005072 5.808504 4.281231 2.479211 0.000000 16 H 6.003893 4.697424 4.942545 4.285516 2.484316 17 H 3.063618 1.733308 3.461951 5.292168 5.845662 18 B 2.245647 3.382145 2.978679 5.349067 6.857656 19 H 3.271621 3.848117 4.131151 6.442474 7.804157 20 H 2.702488 4.224111 2.606727 4.788676 6.554250 16 17 18 19 20 16 H 0.000000 17 H 4.882637 0.000000 18 B 6.723459 2.537249 0.000000 19 H 7.433399 2.791237 1.194633 0.000000 20 H 6.814682 3.275792 1.193414 2.047362 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9012460 1.0132090 0.8524894 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6767536312 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000038 -0.000055 -0.000010 Rot= 1.000000 -0.000025 -0.000016 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.397999021 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19479330D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 6.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 5.29D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.60D-12 2.75D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.75D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008624 0.000007804 0.000109581 2 6 0.000173839 0.000201866 0.000092369 3 6 0.000249927 0.000267374 -0.000085331 4 6 0.000153897 0.000109649 -0.000241712 5 6 -0.000027451 -0.000102737 -0.000221361 6 6 -0.000113665 -0.000140378 -0.000039522 7 1 -0.000021425 -0.000026588 -0.000001428 8 6 -0.000139830 -0.000568617 -0.000374249 9 6 -0.000099213 0.000280620 -0.000306632 10 1 0.000030374 0.000124183 -0.000062497 11 1 0.000034186 -0.000053861 -0.000083467 12 1 -0.000009381 -0.000107643 0.000032686 13 1 0.000018859 0.000006948 -0.000031347 14 1 0.000033090 0.000034914 -0.000008882 15 1 0.000021279 0.000025452 0.000017599 16 1 -0.000006164 -0.000002728 0.000020751 17 1 -0.000023636 -0.000090681 -0.000094524 18 5 -0.000242766 0.000057826 0.001001369 19 1 -0.000200624 0.000144514 0.000082391 20 1 0.000177329 -0.000167916 0.000194207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001369 RMS 0.000199413 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000489( 1) 3 C 2 -0.000156( 2) 1 -0.000437( 20) 4 C 3 -0.000768( 3) 2 -0.002190( 21) 1 0.004754( 38) 0 5 C 4 -0.000690( 4) 3 -0.002233( 22) 2 0.002199( 39) 0 6 C 1 0.000498( 5) 2 0.001273( 23) 3 0.002408( 40) 0 7 H 6 0.000001( 6) 1 -0.000044( 24) 2 -0.000047( 41) 0 8 C 5 -0.000541( 7) 6 0.001915( 25) 1 0.000235( 42) 0 9 C 8 -0.000278( 8) 5 -0.001331( 26) 6 -0.002016( 43) 0 10 H 9 0.000008( 9) 8 -0.000085( 27) 5 0.000244( 44) 0 11 H 9 -0.000059( 10) 8 0.000109( 28) 5 0.000123( 45) 0 12 H 8 -0.000030( 11) 5 -0.000023( 29) 6 -0.000202( 46) 0 13 H 4 0.000000( 12) 5 -0.000075( 30) 6 0.000012( 47) 0 14 H 3 -0.000009( 13) 4 -0.000068( 31) 5 0.000062( 48) 0 15 H 2 -0.000010( 14) 1 0.000053( 32) 6 -0.000045( 49) 0 16 H 1 -0.000005( 15) 2 -0.000043( 33) 3 -0.000005( 50) 0 17 H 8 -0.000089( 16) 2 0.000140( 34) 3 -0.000294( 51) 0 18 B 9 -0.000033( 17) 2 -0.002181( 35) 3 0.003540( 52) 0 19 H 18 -0.000161( 18) 1 -0.000371( 36) 2 0.000875( 53) 0 20 H 18 0.000127( 19) 19 -0.000047( 37) 1 -0.000530( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004753796 RMS 0.001179480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Point Number: 206 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.19679 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453317 -0.172563 -0.197934 2 6 0 -2.360378 -0.103671 1.189746 3 6 0 -1.107409 -0.023981 1.783030 4 6 0 0.046319 -0.016888 1.000019 5 6 0 -0.031531 -0.093938 -0.389727 6 6 0 -1.301787 -0.168164 -0.972991 7 1 0 -1.386203 -0.231394 -2.053274 8 6 0 1.178561 -0.110078 -1.307828 9 6 0 2.578967 -0.347273 -0.649857 10 1 0 3.201435 -0.858841 -1.388517 11 1 0 2.464296 -1.016841 0.205263 12 1 0 1.018718 -0.892051 -2.054523 13 1 0 1.010802 0.050366 1.487234 14 1 0 -1.020661 0.032969 2.861922 15 1 0 -3.255939 -0.112510 1.799452 16 1 0 -3.423947 -0.235474 -0.676129 17 1 0 1.186431 0.824813 -1.883679 18 5 0 3.163550 1.055497 -0.303850 19 1 0 3.738905 1.676337 -1.146891 20 1 0 2.993499 1.574627 0.757193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392494 0.000000 3 C 2.399534 1.388621 0.000000 4 C 2.776240 2.415723 1.394362 0.000000 5 C 2.430640 2.813958 2.425548 1.394056 0.000000 6 C 1.388075 2.408777 2.766627 2.394377 1.399734 7 H 2.141140 3.388585 3.852010 3.379458 2.149749 8 C 3.798198 4.331513 3.845319 2.572316 1.519043 9 C 5.055555 5.276420 4.428637 3.040650 2.635630 10 H 5.819337 6.176689 5.414965 4.045831 3.469110 11 H 5.005826 5.008051 4.028921 2.734622 2.726705 12 H 4.002451 4.750276 4.472223 3.322905 2.124042 13 H 3.858705 3.387784 2.140056 1.082648 2.151805 14 H 3.384888 2.147018 1.083871 2.146536 3.401134 15 H 2.153453 1.083443 2.150416 3.398992 3.897391 16 H 1.083860 2.151753 3.385047 3.860052 3.407425 17 H 4.133311 4.784128 4.407597 3.213103 2.135281 18 B 5.750526 5.838518 4.874571 3.545027 3.396634 19 H 6.531659 6.769753 5.912891 4.594717 4.233599 20 H 5.799374 5.627414 4.519440 3.358237 3.640102 6 7 8 9 10 6 C 0.000000 7 H 1.085420 0.000000 8 C 2.503521 2.673654 0.000000 9 C 3.898301 4.207800 1.565351 0.000000 10 H 4.574790 4.677822 2.158512 1.093063 0.000000 11 H 4.036325 4.532578 2.182837 1.092108 1.763086 12 H 2.660539 2.494016 1.092972 2.168928 2.282306 13 H 3.383567 4.284882 2.804684 2.680376 3.727663 14 H 3.850460 4.935855 4.716339 5.043263 6.057034 15 H 3.392380 4.284104 5.414793 6.332484 7.240016 16 H 2.143880 2.459460 4.647349 6.004013 6.692666 17 H 2.829591 2.786177 1.098038 2.198922 2.672099 18 B 4.678070 5.041511 2.511318 1.558596 2.200597 19 H 5.370382 5.543258 3.126106 2.384847 2.602764 20 H 4.947761 5.508378 3.224366 2.417710 3.251011 11 12 13 14 15 11 H 0.000000 12 H 2.685499 0.000000 13 H 2.212471 3.665004 0.000000 14 H 4.506093 5.402422 2.452940 0.000000 15 H 6.006692 5.808055 4.281248 2.479208 0.000000 16 H 6.004898 4.697695 4.942554 4.285517 2.484321 17 H 3.064034 1.733475 3.463187 5.293298 5.846253 18 B 2.245604 3.384983 2.975332 5.345588 6.855506 19 H 3.272026 3.849654 4.126129 6.436204 7.797997 20 H 2.701923 4.229658 2.605268 4.787492 6.556540 16 17 18 19 20 16 H 0.000000 17 H 4.882414 0.000000 18 B 6.723119 2.541274 0.000000 19 H 7.428532 2.789816 1.194652 0.000000 20 H 6.820153 3.286628 1.193409 2.047318 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8986821 1.0136074 0.8525932 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6758605502 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000038 -0.000054 -0.000009 Rot= 1.000000 -0.000025 -0.000017 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398025073 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19496427D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.21D-02 6.20D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 5.31D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.59D-12 2.76D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.73D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008422 0.000011812 0.000109629 2 6 0.000175772 0.000206063 0.000092325 3 6 0.000252515 0.000269113 -0.000086915 4 6 0.000155772 0.000107496 -0.000244731 5 6 -0.000027280 -0.000106596 -0.000224194 6 6 -0.000114569 -0.000140352 -0.000040598 7 1 -0.000021610 -0.000026639 -0.000001498 8 6 -0.000140651 -0.000583156 -0.000377606 9 6 -0.000103842 0.000289876 -0.000304914 10 1 0.000030927 0.000127134 -0.000062770 11 1 0.000035548 -0.000054175 -0.000084351 12 1 -0.000009239 -0.000109917 0.000033738 13 1 0.000019084 0.000006328 -0.000031628 14 1 0.000033425 0.000035075 -0.000009032 15 1 0.000021498 0.000025993 0.000017673 16 1 -0.000006209 -0.000002154 0.000020856 17 1 -0.000023880 -0.000092757 -0.000095855 18 5 -0.000245879 0.000060953 0.001011110 19 1 -0.000211185 0.000149245 0.000082115 20 1 0.000188224 -0.000173341 0.000196646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011110 RMS 0.000202315 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000495( 1) 3 C 2 -0.000158( 2) 1 -0.000439( 20) 4 C 3 -0.000780( 3) 2 -0.002215( 21) 1 0.004809( 38) 0 5 C 4 -0.000700( 4) 3 -0.002262( 22) 2 0.002230( 39) 0 6 C 1 0.000506( 5) 2 0.001290( 23) 3 0.002452( 40) 0 7 H 6 0.000001( 6) 1 -0.000044( 24) 2 -0.000047( 41) 0 8 C 5 -0.000549( 7) 6 0.001941( 25) 1 0.000234( 42) 0 9 C 8 -0.000286( 8) 5 -0.001343( 26) 6 -0.002054( 43) 0 10 H 9 0.000008( 9) 8 -0.000086( 27) 5 0.000249( 44) 0 11 H 9 -0.000059( 10) 8 0.000112( 28) 5 0.000124( 45) 0 12 H 8 -0.000031( 11) 5 -0.000023( 29) 6 -0.000206( 46) 0 13 H 4 0.000000( 12) 5 -0.000076( 30) 6 0.000011( 47) 0 14 H 3 -0.000009( 13) 4 -0.000068( 31) 5 0.000063( 48) 0 15 H 2 -0.000010( 14) 1 0.000053( 32) 6 -0.000046( 49) 0 16 H 1 -0.000005( 15) 2 -0.000043( 33) 3 -0.000004( 50) 0 17 H 8 -0.000091( 16) 2 0.000142( 34) 3 -0.000298( 51) 0 18 B 9 -0.000031( 17) 2 -0.002200( 35) 3 0.003563( 52) 0 19 H 18 -0.000167( 18) 1 -0.000406( 36) 2 0.000904( 53) 0 20 H 18 0.000128( 19) 19 -0.000060( 37) 1 -0.000550( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004809343 RMS 0.001194180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Point Number: 207 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.23658 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453339 -0.172527 -0.197647 2 6 0 -2.359915 -0.103126 1.189988 3 6 0 -1.106744 -0.023274 1.782800 4 6 0 0.046730 -0.016609 0.999374 5 6 0 -0.031603 -0.094222 -0.390318 6 6 0 -1.302088 -0.168531 -0.973098 7 1 0 -1.386881 -0.232227 -2.053326 8 6 0 1.178191 -0.111623 -1.308817 9 6 0 2.578688 -0.346495 -0.650655 10 1 0 3.202456 -0.854879 -1.390554 11 1 0 2.465405 -1.018590 0.202693 12 1 0 1.018420 -0.895562 -2.053496 13 1 0 1.011402 0.050554 1.486242 14 1 0 -1.019614 0.034065 2.861641 15 1 0 -3.255267 -0.111690 1.800005 16 1 0 -3.424143 -0.235532 -0.675478 17 1 0 1.185681 0.821918 -1.886713 18 5 0 3.162839 1.055652 -0.300963 19 1 0 3.732290 1.681186 -1.144569 20 1 0 2.999464 1.569311 0.763780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392507 0.000000 3 C 2.399534 1.388611 0.000000 4 C 2.776240 2.415731 1.394383 0.000000 5 C 2.430650 2.813981 2.425573 1.394060 0.000000 6 C 1.388063 2.408779 2.766629 2.394376 1.399746 7 H 2.141131 3.388591 3.852013 3.379453 2.149749 8 C 3.798212 4.331546 3.845365 2.572348 1.519060 9 C 5.055371 5.276078 4.428158 3.040104 2.635343 10 H 5.820365 6.177726 5.415806 4.046364 3.469612 11 H 5.007009 5.009645 4.030836 2.736541 2.727850 12 H 4.002507 4.749873 4.471507 3.322161 2.123877 13 H 3.858714 3.387796 2.140079 1.082656 2.151812 14 H 3.384892 2.147011 1.083871 2.146554 3.401156 15 H 2.153463 1.083443 2.150410 3.399005 3.897414 16 H 1.083860 2.151761 3.385044 3.860053 3.407435 17 H 4.133319 4.784668 4.408502 3.214006 2.135483 18 B 5.749831 5.836653 4.871909 3.542705 3.396271 19 H 6.526478 6.763792 5.906854 4.589374 4.229404 20 H 5.804429 5.630421 4.520583 3.359953 3.645085 6 7 8 9 10 6 C 0.000000 7 H 1.085421 0.000000 8 C 2.503544 2.673655 0.000000 9 C 3.898213 4.207883 1.565163 0.000000 10 H 4.575616 4.678566 2.157953 1.093157 0.000000 11 H 4.037213 4.533000 2.182698 1.092129 1.763088 12 H 2.660938 2.495092 1.092993 2.168841 2.282796 13 H 3.383576 4.284888 2.804723 2.679620 3.727798 14 H 3.850463 4.935858 4.716385 5.042700 6.057826 15 H 3.392380 4.284105 5.414824 6.332132 7.241145 16 H 2.143871 2.459454 4.647359 6.003908 6.693783 17 H 2.829254 2.785149 1.097961 2.198522 2.669308 18 B 4.678244 5.042753 2.513390 1.558697 2.199752 19 H 5.366174 5.540117 3.124830 2.384584 2.602472 20 H 4.953806 5.515582 3.230825 2.418262 3.249470 11 12 13 14 15 11 H 0.000000 12 H 2.683149 0.000000 13 H 2.214654 3.664004 0.000000 14 H 4.508153 5.401514 2.452961 0.000000 15 H 6.008324 5.807609 4.281265 2.479206 0.000000 16 H 6.005925 4.697972 4.942564 4.285517 2.484325 17 H 3.064438 1.733646 3.464419 5.294422 5.846840 18 B 2.245565 3.387793 2.972038 5.342155 6.853382 19 H 3.272446 3.851086 4.121087 6.429876 7.791718 20 H 2.701345 4.235230 2.604028 4.786542 6.559054 16 17 18 19 20 16 H 0.000000 17 H 4.882189 0.000000 18 B 6.722779 2.545269 0.000000 19 H 7.423502 2.788250 1.194670 0.000000 20 H 6.825807 3.297502 1.193404 2.047277 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8961312 1.0140029 0.8526963 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6749873722 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000039 -0.000054 -0.000009 Rot= 1.000000 -0.000025 -0.000017 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398051731 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19508695D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.20D-02 6.19D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 5.32D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.58D-12 2.76D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.72D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008246 0.000015775 0.000109698 2 6 0.000177762 0.000210304 0.000092300 3 6 0.000255191 0.000270996 -0.000088561 4 6 0.000157686 0.000105434 -0.000247897 5 6 -0.000027146 -0.000110540 -0.000227171 6 6 -0.000115555 -0.000140428 -0.000041721 7 1 -0.000021807 -0.000026705 -0.000001572 8 6 -0.000141532 -0.000597986 -0.000381105 9 6 -0.000108886 0.000299459 -0.000303082 10 1 0.000031498 0.000130182 -0.000063032 11 1 0.000036936 -0.000054502 -0.000085262 12 1 -0.000009103 -0.000112227 0.000034797 13 1 0.000019315 0.000005708 -0.000031923 14 1 0.000033772 0.000035254 -0.000009187 15 1 0.000021726 0.000026538 0.000017753 16 1 -0.000006258 -0.000001586 0.000020968 17 1 -0.000024128 -0.000094865 -0.000097204 18 5 -0.000248738 0.000064028 0.001021205 19 1 -0.000222085 0.000154111 0.000081971 20 1 0.000199597 -0.000178954 0.000199025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021205 RMS 0.000205335 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000501( 1) 3 C 2 -0.000161( 2) 1 -0.000440( 20) 4 C 3 -0.000791( 3) 2 -0.002241( 21) 1 0.004866( 38) 0 5 C 4 -0.000711( 4) 3 -0.002293( 22) 2 0.002261( 39) 0 6 C 1 0.000514( 5) 2 0.001309( 23) 3 0.002497( 40) 0 7 H 6 0.000001( 6) 1 -0.000045( 24) 2 -0.000048( 41) 0 8 C 5 -0.000558( 7) 6 0.001968( 25) 1 0.000233( 42) 0 9 C 8 -0.000294( 8) 5 -0.001356( 26) 6 -0.002094( 43) 0 10 H 9 0.000007( 9) 8 -0.000086( 27) 5 0.000255( 44) 0 11 H 9 -0.000060( 10) 8 0.000115( 28) 5 0.000124( 45) 0 12 H 8 -0.000032( 11) 5 -0.000023( 29) 6 -0.000211( 46) 0 13 H 4 0.000000( 12) 5 -0.000076( 30) 6 0.000010( 47) 0 14 H 3 -0.000009( 13) 4 -0.000069( 31) 5 0.000063( 48) 0 15 H 2 -0.000010( 14) 1 0.000054( 32) 6 -0.000047( 49) 0 16 H 1 -0.000005( 15) 2 -0.000044( 33) 3 -0.000003( 50) 0 17 H 8 -0.000093( 16) 2 0.000145( 34) 3 -0.000302( 51) 0 18 B 9 -0.000029( 17) 2 -0.002219( 35) 3 0.003587( 52) 0 19 H 18 -0.000173( 18) 1 -0.000441( 36) 2 0.000935( 53) 0 20 H 18 0.000128( 19) 19 -0.000074( 37) 1 -0.000571( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004866497 RMS 0.001209356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Point Number: 208 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.27637 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453360 -0.172481 -0.197366 2 6 0 -2.359458 -0.102582 1.190224 3 6 0 -1.106088 -0.022578 1.782571 4 6 0 0.047136 -0.016342 0.998735 5 6 0 -0.031672 -0.094510 -0.390903 6 6 0 -1.302385 -0.168891 -0.973206 7 1 0 -1.387549 -0.233042 -2.053379 8 6 0 1.177827 -0.113170 -1.309792 9 6 0 2.578402 -0.345711 -0.651430 10 1 0 3.203470 -0.850915 -1.392551 11 1 0 2.466530 -1.020308 0.200153 12 1 0 1.018133 -0.899061 -2.052459 13 1 0 1.011995 0.050718 1.485264 14 1 0 -1.018579 0.035142 2.861361 15 1 0 -3.254603 -0.110874 1.800549 16 1 0 -3.424336 -0.235572 -0.674838 17 1 0 1.184940 0.819025 -1.889718 18 5 0 3.162137 1.055811 -0.298114 19 1 0 3.725495 1.686080 -1.142313 20 1 0 3.005644 1.563947 0.770301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392519 0.000000 3 C 2.399535 1.388601 0.000000 4 C 2.776241 2.415740 1.394404 0.000000 5 C 2.430660 2.814003 2.425600 1.394064 0.000000 6 C 1.388050 2.408782 2.766632 2.394375 1.399758 7 H 2.141122 3.388596 3.852016 3.379449 2.149749 8 C 3.798227 4.331579 3.845411 2.572380 1.519077 9 C 5.055176 5.275724 4.427668 3.039546 2.635045 10 H 5.821380 6.178745 5.416625 4.046876 3.470100 11 H 5.008208 5.011250 4.032755 2.738458 2.729004 12 H 4.002568 4.749473 4.470794 3.321418 2.123714 13 H 3.858723 3.387808 2.140103 1.082664 2.151821 14 H 3.384895 2.147003 1.083871 2.146573 3.401179 15 H 2.153474 1.083443 2.150404 3.399017 3.897436 16 H 1.083861 2.151769 3.385041 3.860055 3.407446 17 H 4.133324 4.785202 4.409401 3.214903 2.135682 18 B 5.749144 5.834812 4.869283 3.540419 3.395919 19 H 6.521151 6.757713 5.900733 4.583956 4.225094 20 H 5.809671 5.633646 4.521956 3.361884 3.650227 6 7 8 9 10 6 C 0.000000 7 H 1.085422 0.000000 8 C 2.503567 2.673657 0.000000 9 C 3.898117 4.207959 1.564969 0.000000 10 H 4.576433 4.679307 2.157393 1.093253 0.000000 11 H 4.038119 4.533445 2.182565 1.092149 1.763088 12 H 2.661342 2.496175 1.093014 2.168760 2.283308 13 H 3.383587 4.284894 2.804763 2.678852 3.727911 14 H 3.850466 4.935862 4.716431 5.042125 6.058594 15 H 3.392379 4.284107 5.414856 6.331769 7.242255 16 H 2.143862 2.459447 4.647370 6.003794 6.694891 17 H 2.828915 2.784121 1.097885 2.198114 2.666521 18 B 4.678418 5.043980 2.515451 1.558795 2.198887 19 H 5.361818 5.536812 3.123454 2.384316 2.602206 20 H 4.960006 5.522904 3.237348 2.418811 3.247864 11 12 13 14 15 11 H 0.000000 12 H 2.680825 0.000000 13 H 2.216817 3.663005 0.000000 14 H 4.510210 5.400608 2.452982 0.000000 15 H 6.009967 5.807166 4.281282 2.479203 0.000000 16 H 6.006973 4.698254 4.942574 4.285517 2.484330 17 H 3.064830 1.733819 3.465647 5.295538 5.847420 18 B 2.245531 3.390576 2.968797 5.338767 6.851284 19 H 3.272880 3.852419 4.116023 6.423491 7.785322 20 H 2.700756 4.240823 2.603011 4.785828 6.561793 16 17 18 19 20 16 H 0.000000 17 H 4.881960 0.000000 18 B 6.722441 2.549231 0.000000 19 H 7.418312 2.786542 1.194689 0.000000 20 H 6.831642 3.308409 1.193400 2.047240 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8935945 1.0143956 0.8527989 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6741359162 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000040 -0.000054 -0.000009 Rot= 1.000000 -0.000025 -0.000017 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398079022 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19516065D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.19D-02 6.18D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 5.33D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.57D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.71D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008096 0.000019692 0.000109789 2 6 0.000179810 0.000214590 0.000092292 3 6 0.000257953 0.000273024 -0.000090270 4 6 0.000159640 0.000103460 -0.000251210 5 6 -0.000027047 -0.000114571 -0.000230293 6 6 -0.000116623 -0.000140610 -0.000042892 7 1 -0.000022015 -0.000026788 -0.000001648 8 6 -0.000142469 -0.000613095 -0.000384745 9 6 -0.000114358 0.000309372 -0.000301125 10 1 0.000032087 0.000133329 -0.000063278 11 1 0.000038349 -0.000054838 -0.000086199 12 1 -0.000008970 -0.000114569 0.000035859 13 1 0.000019551 0.000005088 -0.000032232 14 1 0.000034131 0.000035452 -0.000009349 15 1 0.000021962 0.000027087 0.000017839 16 1 -0.000006312 -0.000001024 0.000021087 17 1 -0.000024378 -0.000097003 -0.000098570 18 5 -0.000251340 0.000067046 0.001031644 19 1 -0.000233322 0.000159110 0.000081974 20 1 0.000211447 -0.000184751 0.000201326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031644 RMS 0.000208472 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000507( 1) 3 C 2 -0.000163( 2) 1 -0.000440( 20) 4 C 3 -0.000803( 3) 2 -0.002268( 21) 1 0.004925( 38) 0 5 C 4 -0.000723( 4) 3 -0.002324( 22) 2 0.002293( 39) 0 6 C 1 0.000522( 5) 2 0.001328( 23) 3 0.002544( 40) 0 7 H 6 0.000002( 6) 1 -0.000045( 24) 2 -0.000048( 41) 0 8 C 5 -0.000566( 7) 6 0.001997( 25) 1 0.000232( 42) 0 9 C 8 -0.000301( 8) 5 -0.001370( 26) 6 -0.002135( 43) 0 10 H 9 0.000006( 9) 8 -0.000086( 27) 5 0.000260( 44) 0 11 H 9 -0.000061( 10) 8 0.000118( 28) 5 0.000125( 45) 0 12 H 8 -0.000033( 11) 5 -0.000023( 29) 6 -0.000215( 46) 0 13 H 4 0.000001( 12) 5 -0.000077( 30) 6 0.000009( 47) 0 14 H 3 -0.000009( 13) 4 -0.000070( 31) 5 0.000063( 48) 0 15 H 2 -0.000010( 14) 1 0.000054( 32) 6 -0.000048( 49) 0 16 H 1 -0.000005( 15) 2 -0.000044( 33) 3 -0.000002( 50) 0 17 H 8 -0.000095( 16) 2 0.000148( 34) 3 -0.000306( 51) 0 18 B 9 -0.000027( 17) 2 -0.002236( 35) 3 0.003613( 52) 0 19 H 18 -0.000179( 18) 1 -0.000478( 36) 2 0.000966( 53) 0 20 H 18 0.000129( 19) 19 -0.000088( 37) 1 -0.000593( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004925216 RMS 0.001225005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Point Number: 209 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.31616 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453380 -0.172427 -0.197092 2 6 0 -2.359006 -0.102041 1.190455 3 6 0 -1.105440 -0.021893 1.782344 4 6 0 0.047537 -0.016086 0.998104 5 6 0 -0.031740 -0.094802 -0.391482 6 6 0 -1.302678 -0.169242 -0.973315 7 1 0 -1.388207 -0.233840 -2.053432 8 6 0 1.177469 -0.114719 -1.310754 9 6 0 2.578109 -0.344920 -0.652181 10 1 0 3.204477 -0.846948 -1.394507 11 1 0 2.467672 -1.021995 0.197645 12 1 0 1.017857 -0.902547 -2.051415 13 1 0 1.012582 0.050861 1.484299 14 1 0 -1.017558 0.036200 2.861083 15 1 0 -3.253948 -0.110060 1.801082 16 1 0 -3.424526 -0.235594 -0.674210 17 1 0 1.184210 0.816135 -1.892693 18 5 0 3.161444 1.055973 -0.295305 19 1 0 3.718525 1.691016 -1.140118 20 1 0 3.012038 1.558537 0.776750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392532 0.000000 3 C 2.399535 1.388591 0.000000 4 C 2.776242 2.415748 1.394425 0.000000 5 C 2.430670 2.814026 2.425626 1.394069 0.000000 6 C 1.388038 2.408785 2.766635 2.394374 1.399770 7 H 2.141113 3.388602 3.852020 3.379445 2.149748 8 C 3.798242 4.331612 3.845458 2.572411 1.519093 9 C 5.054972 5.275358 4.427165 3.038974 2.634736 10 H 5.822382 6.179746 5.417424 4.047368 3.470574 11 H 5.009425 5.012864 4.034675 2.740373 2.730168 12 H 4.002633 4.749077 4.470083 3.320677 2.123555 13 H 3.858733 3.387821 2.140126 1.082672 2.151831 14 H 3.384899 2.146996 1.083872 2.146592 3.401203 15 H 2.153484 1.083443 2.150398 3.399030 3.897459 16 H 1.083861 2.151776 3.385038 3.860056 3.407456 17 H 4.133325 4.785731 4.410292 3.215792 2.135878 18 B 5.748465 5.832996 4.866694 3.538168 3.395578 19 H 6.515683 6.751519 5.894529 4.578465 4.220673 20 H 5.815100 5.637090 4.523560 3.364030 3.655526 6 7 8 9 10 6 C 0.000000 7 H 1.085422 0.000000 8 C 2.503591 2.673660 0.000000 9 C 3.898011 4.208029 1.564769 0.000000 10 H 4.577241 4.680046 2.156834 1.093351 0.000000 11 H 4.039043 4.533910 2.182439 1.092168 1.763086 12 H 2.661750 2.497262 1.093036 2.168684 2.283841 13 H 3.383598 4.284902 2.804804 2.678071 3.728001 14 H 3.850469 4.935865 4.716477 5.041538 6.059339 15 H 3.392379 4.284108 5.414887 6.331393 7.243345 16 H 2.143853 2.459441 4.647382 6.003670 6.695988 17 H 2.828574 2.783095 1.097811 2.197697 2.663741 18 B 4.678593 5.045191 2.517501 1.558892 2.198001 19 H 5.357318 5.533347 3.121980 2.384045 2.601965 20 H 4.966358 5.530344 3.243933 2.419357 3.246190 11 12 13 14 15 11 H 0.000000 12 H 2.678526 0.000000 13 H 2.218961 3.662006 0.000000 14 H 4.512262 5.399704 2.453002 0.000000 15 H 6.011619 5.806727 4.281299 2.479200 0.000000 16 H 6.008040 4.698540 4.942584 4.285518 2.484335 17 H 3.065210 1.733994 3.466868 5.296647 5.847995 18 B 2.245500 3.393330 2.965611 5.335427 6.849212 19 H 3.273328 3.853653 4.110937 6.417048 7.778811 20 H 2.700156 4.246435 2.602218 4.785353 6.564758 16 17 18 19 20 16 H 0.000000 17 H 4.881729 0.000000 18 B 6.722106 2.553160 0.000000 19 H 7.412966 2.784697 1.194709 0.000000 20 H 6.837656 3.319343 1.193395 2.047207 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8910731 1.0147852 0.8529007 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6733087319 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000040 -0.000053 -0.000009 Rot= 1.000000 -0.000025 -0.000017 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398106972 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19518344D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.19D-02 6.17D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.57D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 5.34D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.56D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.71D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007972 0.000023560 0.000109902 2 6 0.000181915 0.000218921 0.000092300 3 6 0.000260803 0.000275195 -0.000092044 4 6 0.000161632 0.000101570 -0.000254671 5 6 -0.000026984 -0.000118694 -0.000233561 6 6 -0.000117770 -0.000140901 -0.000044109 7 1 -0.000022236 -0.000026886 -0.000001727 8 6 -0.000143461 -0.000628472 -0.000388522 9 6 -0.000120270 0.000319616 -0.000299032 10 1 0.000032695 0.000136574 -0.000063506 11 1 0.000039786 -0.000055184 -0.000087161 12 1 -0.000008842 -0.000116942 0.000036925 13 1 0.000019792 0.000004468 -0.000032555 14 1 0.000034504 0.000035669 -0.000009517 15 1 0.000022206 0.000027640 0.000017931 16 1 -0.000006371 -0.000000470 0.000021214 17 1 -0.000024631 -0.000099167 -0.000099949 18 5 -0.000253680 0.000069998 0.001042416 19 1 -0.000244892 0.000164237 0.000082136 20 1 0.000223774 -0.000190730 0.000203532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042416 RMS 0.000211724 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000514( 1) 3 C 2 -0.000166( 2) 1 -0.000440( 20) 4 C 3 -0.000816( 3) 2 -0.002294( 21) 1 0.004985( 38) 0 5 C 4 -0.000735( 4) 3 -0.002357( 22) 2 0.002325( 39) 0 6 C 1 0.000531( 5) 2 0.001348( 23) 3 0.002591( 40) 0 7 H 6 0.000002( 6) 1 -0.000045( 24) 2 -0.000048( 41) 0 8 C 5 -0.000575( 7) 6 0.002028( 25) 1 0.000231( 42) 0 9 C 8 -0.000309( 8) 5 -0.001385( 26) 6 -0.002176( 43) 0 10 H 9 0.000005( 9) 8 -0.000087( 27) 5 0.000266( 44) 0 11 H 9 -0.000061( 10) 8 0.000121( 28) 5 0.000125( 45) 0 12 H 8 -0.000034( 11) 5 -0.000023( 29) 6 -0.000219( 46) 0 13 H 4 0.000001( 12) 5 -0.000078( 30) 6 0.000008( 47) 0 14 H 3 -0.000009( 13) 4 -0.000070( 31) 5 0.000064( 48) 0 15 H 2 -0.000010( 14) 1 0.000055( 32) 6 -0.000049( 49) 0 16 H 1 -0.000005( 15) 2 -0.000044( 33) 3 -0.000001( 50) 0 17 H 8 -0.000098( 16) 2 0.000150( 34) 3 -0.000310( 51) 0 18 B 9 -0.000025( 17) 2 -0.002253( 35) 3 0.003640( 52) 0 19 H 18 -0.000186( 18) 1 -0.000515( 36) 2 0.000998( 53) 0 20 H 18 0.000129( 19) 19 -0.000104( 37) 1 -0.000616( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004985443 RMS 0.001241120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Point Number: 210 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.35595 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453399 -0.172365 -0.196824 2 6 0 -2.358560 -0.101501 1.190680 3 6 0 -1.104800 -0.021220 1.782117 4 6 0 0.047933 -0.015841 0.997478 5 6 0 -0.031806 -0.095096 -0.392055 6 6 0 -1.302966 -0.169586 -0.973424 7 1 0 -1.388857 -0.234622 -2.053487 8 6 0 1.177118 -0.116269 -1.311703 9 6 0 2.577807 -0.344123 -0.652910 10 1 0 3.205477 -0.842980 -1.396423 11 1 0 2.468828 -1.023652 0.195167 12 1 0 1.017591 -0.906019 -2.050364 13 1 0 1.013161 0.050982 1.483348 14 1 0 -1.016551 0.037239 2.860807 15 1 0 -3.253301 -0.109249 1.801605 16 1 0 -3.424713 -0.235600 -0.673592 17 1 0 1.183490 0.813251 -1.895636 18 5 0 3.160761 1.056138 -0.292533 19 1 0 3.711385 1.695991 -1.137978 20 1 0 3.018643 1.553083 0.783121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392545 0.000000 3 C 2.399535 1.388581 0.000000 4 C 2.776242 2.415756 1.394447 0.000000 5 C 2.430679 2.814050 2.425654 1.394074 0.000000 6 C 1.388025 2.408788 2.766638 2.394373 1.399781 7 H 2.141104 3.388608 3.852023 3.379441 2.149747 8 C 3.798257 4.331645 3.845504 2.572442 1.519110 9 C 5.054756 5.274980 4.426649 3.038390 2.634414 10 H 5.823371 6.180728 5.418200 4.047839 3.471035 11 H 5.010656 5.014488 4.036595 2.742284 2.731340 12 H 4.002703 4.748685 4.469376 3.319939 2.123398 13 H 3.858744 3.387833 2.140149 1.082682 2.151844 14 H 3.384904 2.146989 1.083872 2.146611 3.401227 15 H 2.153495 1.083444 2.150391 3.399043 3.897483 16 H 1.083862 2.151784 3.385035 3.860057 3.407466 17 H 4.133323 4.786255 4.411176 3.216674 2.136070 18 B 5.747797 5.831205 4.864143 3.535953 3.395250 19 H 6.510076 6.745210 5.888243 4.572900 4.216144 20 H 5.820714 5.640751 4.525396 3.366391 3.660980 6 7 8 9 10 6 C 0.000000 7 H 1.085423 0.000000 8 C 2.503615 2.673663 0.000000 9 C 3.897896 4.208091 1.564563 0.000000 10 H 4.578040 4.680784 2.156277 1.093453 0.000000 11 H 4.039984 4.534396 2.182319 1.092186 1.763080 12 H 2.662164 2.498354 1.093057 2.168613 2.284395 13 H 3.383611 4.284911 2.804846 2.677279 3.728069 14 H 3.850473 4.935869 4.716522 5.040938 6.060059 15 H 3.392378 4.284110 5.414918 6.331005 7.244415 16 H 2.143844 2.459435 4.647393 6.003537 6.697075 17 H 2.828234 2.782071 1.097737 2.197272 2.660968 18 B 4.678768 5.046389 2.519541 1.558986 2.197094 19 H 5.352679 5.529728 3.120413 2.383769 2.601752 20 H 4.972861 5.537896 3.250575 2.419899 3.244447 11 12 13 14 15 11 H 0.000000 12 H 2.676255 0.000000 13 H 2.221084 3.661010 0.000000 14 H 4.514310 5.398802 2.453021 0.000000 15 H 6.013280 5.806291 4.281315 2.479197 0.000000 16 H 6.009126 4.698832 4.942595 4.285518 2.484340 17 H 3.065578 1.734172 3.468083 5.297747 5.848564 18 B 2.245473 3.396058 2.962478 5.332133 6.847169 19 H 3.273787 3.854793 4.105827 6.410547 7.772186 20 H 2.699546 4.252062 2.601651 4.785118 6.567948 16 17 18 19 20 16 H 0.000000 17 H 4.881496 0.000000 18 B 6.721775 2.557056 0.000000 19 H 7.407468 2.782720 1.194728 0.000000 20 H 6.843847 3.330297 1.193391 2.047177 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8885681 1.0151715 0.8530018 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6725090276 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000041 -0.000053 -0.000009 Rot= 1.000000 -0.000025 -0.000017 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398135609 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19515190D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.18D-02 6.16D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 5.35D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.55D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.70D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007872 0.000027380 0.000110035 2 6 0.000184077 0.000223296 0.000092324 3 6 0.000263739 0.000277506 -0.000093882 4 6 0.000163662 0.000099757 -0.000258280 5 6 -0.000026957 -0.000122909 -0.000236975 6 6 -0.000118997 -0.000141301 -0.000045375 7 1 -0.000022469 -0.000027000 -0.000001810 8 6 -0.000144502 -0.000644103 -0.000392431 9 6 -0.000126632 0.000330191 -0.000296792 10 1 0.000033323 0.000139916 -0.000063711 11 1 0.000041247 -0.000055537 -0.000088147 12 1 -0.000008716 -0.000119341 0.000037991 13 1 0.000020038 0.000003845 -0.000032891 14 1 0.000034889 0.000035903 -0.000009691 15 1 0.000022458 0.000028196 0.000018029 16 1 -0.000006434 0.000000076 0.000021348 17 1 -0.000024886 -0.000101356 -0.000101339 18 5 -0.000255756 0.000072878 0.001053505 19 1 -0.000256789 0.000169488 0.000082469 20 1 0.000236575 -0.000196885 0.000205623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053505 RMS 0.000215091 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000522( 1) 3 C 2 -0.000168( 2) 1 -0.000438( 20) 4 C 3 -0.000829( 3) 2 -0.002322( 21) 1 0.005047( 38) 0 5 C 4 -0.000748( 4) 3 -0.002390( 22) 2 0.002359( 39) 0 6 C 1 0.000540( 5) 2 0.001370( 23) 3 0.002640( 40) 0 7 H 6 0.000002( 6) 1 -0.000046( 24) 2 -0.000048( 41) 0 8 C 5 -0.000584( 7) 6 0.002060( 25) 1 0.000230( 42) 0 9 C 8 -0.000317( 8) 5 -0.001400( 26) 6 -0.002219( 43) 0 10 H 9 0.000005( 9) 8 -0.000087( 27) 5 0.000272( 44) 0 11 H 9 -0.000062( 10) 8 0.000125( 28) 5 0.000126( 45) 0 12 H 8 -0.000035( 11) 5 -0.000023( 29) 6 -0.000224( 46) 0 13 H 4 0.000001( 12) 5 -0.000079( 30) 6 0.000006( 47) 0 14 H 3 -0.000009( 13) 4 -0.000071( 31) 5 0.000064( 48) 0 15 H 2 -0.000010( 14) 1 0.000055( 32) 6 -0.000050( 49) 0 16 H 1 -0.000005( 15) 2 -0.000044( 33) 3 0.000000( 50) 0 17 H 8 -0.000100( 16) 2 0.000153( 34) 3 -0.000314( 51) 0 18 B 9 -0.000023( 17) 2 -0.002268( 35) 3 0.003668( 52) 0 19 H 18 -0.000193( 18) 1 -0.000554( 36) 2 0.001031( 53) 0 20 H 18 0.000129( 19) 19 -0.000120( 37) 1 -0.000639( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005047110 RMS 0.001257693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 20 Point Number: 211 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.39574 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453418 -0.172295 -0.196561 2 6 0 -2.358119 -0.100965 1.190900 3 6 0 -1.104169 -0.020556 1.781891 4 6 0 0.048325 -0.015606 0.996859 5 6 0 -0.031870 -0.095394 -0.392622 6 6 0 -1.303250 -0.169923 -0.973534 7 1 0 -1.389497 -0.235389 -2.053542 8 6 0 1.176772 -0.117819 -1.312637 9 6 0 2.577498 -0.343320 -0.653614 10 1 0 3.206470 -0.839012 -1.398296 11 1 0 2.469999 -1.025278 0.192721 12 1 0 1.017335 -0.909475 -2.049308 13 1 0 1.013734 0.051082 1.482410 14 1 0 -1.015557 0.038259 2.860532 15 1 0 -3.252662 -0.108443 1.802118 16 1 0 -3.424897 -0.235590 -0.672986 17 1 0 1.182780 0.810374 -1.898547 18 5 0 3.160089 1.056306 -0.289801 19 1 0 3.704080 1.701002 -1.135887 20 1 0 3.025459 1.547586 0.789409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392558 0.000000 3 C 2.399536 1.388570 0.000000 4 C 2.776243 2.415764 1.394469 0.000000 5 C 2.430689 2.814074 2.425682 1.394079 0.000000 6 C 1.388012 2.408791 2.766642 2.394372 1.399793 7 H 2.141095 3.388614 3.852027 3.379436 2.149745 8 C 3.798272 4.331678 3.845550 2.572472 1.519127 9 C 5.054529 5.274589 4.426120 3.037791 2.634081 10 H 5.824347 6.181691 5.418955 4.048290 3.471483 11 H 5.011901 5.016118 4.038515 2.744190 2.732519 12 H 4.002778 4.748297 4.468673 3.319204 2.123244 13 H 3.858754 3.387844 2.140171 1.082691 2.151857 14 H 3.384908 2.146982 1.083872 2.146631 3.401252 15 H 2.153506 1.083444 2.150385 3.399055 3.897507 16 H 1.083863 2.151792 3.385032 3.860058 3.407476 17 H 4.133319 4.786772 4.412052 3.217546 2.136258 18 B 5.747140 5.829440 4.861629 3.533774 3.394935 19 H 6.504333 6.738789 5.881875 4.567263 4.211508 20 H 5.826510 5.644629 4.527463 3.368966 3.666584 6 7 8 9 10 6 C 0.000000 7 H 1.085423 0.000000 8 C 2.503641 2.673668 0.000000 9 C 3.897771 4.208146 1.564351 0.000000 10 H 4.578830 4.681519 2.155721 1.093558 0.000000 11 H 4.040939 4.534901 2.182206 1.092203 1.763072 12 H 2.662582 2.499450 1.093079 2.168548 2.284971 13 H 3.383625 4.284921 2.804889 2.676474 3.728114 14 H 3.850476 4.935873 4.716568 5.040324 6.060754 15 H 3.392378 4.284112 5.414949 6.330604 7.245466 16 H 2.143834 2.459428 4.647406 6.003393 6.698151 17 H 2.827893 2.781052 1.097665 2.196839 2.658204 18 B 4.678945 5.047573 2.521569 1.559078 2.196165 19 H 5.347904 5.525959 3.118756 2.383490 2.601566 20 H 4.979511 5.545557 3.257271 2.420436 3.242633 11 12 13 14 15 11 H 0.000000 12 H 2.674011 0.000000 13 H 2.223187 3.660016 0.000000 14 H 4.516351 5.397905 2.453040 0.000000 15 H 6.014947 5.805859 4.281331 2.479194 0.000000 16 H 6.010229 4.699128 4.942606 4.285518 2.484345 17 H 3.065934 1.734353 3.469290 5.298837 5.849127 18 B 2.245450 3.398758 2.959400 5.328887 6.845154 19 H 3.274257 3.855843 4.100693 6.403987 7.765450 20 H 2.698927 4.257701 2.601311 4.785126 6.571363 16 17 18 19 20 16 H 0.000000 17 H 4.881263 0.000000 18 B 6.721448 2.560918 0.000000 19 H 7.401823 2.780615 1.194747 0.000000 20 H 6.850212 3.341265 1.193388 2.047151 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8860805 1.0155546 0.8531021 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6717406047 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000042 -0.000052 -0.000009 Rot= 1.000000 -0.000025 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398164958 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19506001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.17D-02 6.15D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 5.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.55D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.69D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007796 0.000031149 0.000110188 2 6 0.000186295 0.000227717 0.000092362 3 6 0.000266760 0.000279954 -0.000095784 4 6 0.000165727 0.000098018 -0.000262036 5 6 -0.000026965 -0.000127221 -0.000240534 6 6 -0.000120302 -0.000141812 -0.000046687 7 1 -0.000022714 -0.000027131 -0.000001895 8 6 -0.000145589 -0.000659972 -0.000396465 9 6 -0.000133453 0.000341098 -0.000294394 10 1 0.000033972 0.000143354 -0.000063889 11 1 0.000042731 -0.000055896 -0.000089155 12 1 -0.000008593 -0.000121764 0.000039057 13 1 0.000020289 0.000003220 -0.000033240 14 1 0.000035287 0.000036156 -0.000009872 15 1 0.000022718 0.000028757 0.000018132 16 1 -0.000006502 0.000000616 0.000021488 17 1 -0.000025145 -0.000103567 -0.000102738 18 5 -0.000257564 0.000075678 0.001064892 19 1 -0.000269006 0.000174858 0.000082987 20 1 0.000249848 -0.000203213 0.000207581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064892 RMS 0.000218569 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000529( 1) 3 C 2 -0.000171( 2) 1 -0.000436( 20) 4 C 3 -0.000843( 3) 2 -0.002349( 21) 1 0.005110( 38) 0 5 C 4 -0.000761( 4) 3 -0.002425( 22) 2 0.002392( 39) 0 6 C 1 0.000550( 5) 2 0.001392( 23) 3 0.002691( 40) 0 7 H 6 0.000002( 6) 1 -0.000046( 24) 2 -0.000048( 41) 0 8 C 5 -0.000593( 7) 6 0.002093( 25) 1 0.000228( 42) 0 9 C 8 -0.000324( 8) 5 -0.001416( 26) 6 -0.002262( 43) 0 10 H 9 0.000004( 9) 8 -0.000087( 27) 5 0.000278( 44) 0 11 H 9 -0.000063( 10) 8 0.000128( 28) 5 0.000127( 45) 0 12 H 8 -0.000036( 11) 5 -0.000023( 29) 6 -0.000228( 46) 0 13 H 4 0.000001( 12) 5 -0.000080( 30) 6 0.000005( 47) 0 14 H 3 -0.000009( 13) 4 -0.000072( 31) 5 0.000065( 48) 0 15 H 2 -0.000010( 14) 1 0.000055( 32) 6 -0.000051( 49) 0 16 H 1 -0.000005( 15) 2 -0.000045( 33) 3 0.000001( 50) 0 17 H 8 -0.000102( 16) 2 0.000156( 34) 3 -0.000318( 51) 0 18 B 9 -0.000022( 17) 2 -0.002283( 35) 3 0.003698( 52) 0 19 H 18 -0.000201( 18) 1 -0.000594( 36) 2 0.001065( 53) 0 20 H 18 0.000129( 19) 19 -0.000136( 37) 1 -0.000663( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005110133 RMS 0.001274710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 20 Point Number: 212 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.43553 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453436 -0.172218 -0.196306 2 6 0 -2.357684 -0.100431 1.191114 3 6 0 -1.103546 -0.019904 1.781666 4 6 0 0.048712 -0.015380 0.996247 5 6 0 -0.031933 -0.095694 -0.393185 6 6 0 -1.303531 -0.170253 -0.973644 7 1 0 -1.390129 -0.236141 -2.053599 8 6 0 1.176432 -0.119368 -1.313559 9 6 0 2.577180 -0.342510 -0.654296 10 1 0 3.207456 -0.835044 -1.400128 11 1 0 2.471182 -1.026874 0.190305 12 1 0 1.017089 -0.912912 -2.048247 13 1 0 1.014299 0.051162 1.481486 14 1 0 -1.014576 0.039262 2.860259 15 1 0 -3.252032 -0.107640 1.802621 16 1 0 -3.425079 -0.235566 -0.672391 17 1 0 1.182080 0.807505 -1.901424 18 5 0 3.159429 1.056475 -0.287106 19 1 0 3.696615 1.706046 -1.133839 20 1 0 3.032481 1.542050 0.795607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392571 0.000000 3 C 2.399536 1.388560 0.000000 4 C 2.776243 2.415772 1.394491 0.000000 5 C 2.430699 2.814098 2.425712 1.394085 0.000000 6 C 1.387998 2.408794 2.766646 2.394372 1.399805 7 H 2.141085 3.388620 3.852031 3.379431 2.149743 8 C 3.798288 4.331712 3.845597 2.572502 1.519143 9 C 5.054290 5.274185 4.425577 3.037179 2.633736 10 H 5.825310 6.182636 5.419688 4.048719 3.471918 11 H 5.013159 5.017755 4.040433 2.746092 2.733704 12 H 4.002856 4.747913 4.467974 3.318472 2.123093 13 H 3.858765 3.387856 2.140193 1.082702 2.151873 14 H 3.384912 2.146975 1.083872 2.146651 3.401279 15 H 2.153517 1.083444 2.150378 3.399068 3.897531 16 H 1.083863 2.151800 3.385029 3.860059 3.407486 17 H 4.133312 4.787283 4.412919 3.218410 2.136442 18 B 5.746494 5.827702 4.859153 3.531632 3.394634 19 H 6.498460 6.732259 5.875426 4.561554 4.206769 20 H 5.832486 5.648722 4.529761 3.371753 3.672338 6 7 8 9 10 6 C 0.000000 7 H 1.085423 0.000000 8 C 2.503667 2.673673 0.000000 9 C 3.897637 4.208194 1.564133 0.000000 10 H 4.579612 4.682253 2.155167 1.093665 0.000000 11 H 4.041910 4.535425 2.182098 1.092219 1.763059 12 H 2.663004 2.500549 1.093101 2.168488 2.285570 13 H 3.383640 4.284932 2.804932 2.675657 3.728136 14 H 3.850481 4.935877 4.716613 5.039698 6.061424 15 H 3.392377 4.284114 5.414980 6.330191 7.246496 16 H 2.143824 2.459422 4.647419 6.003238 6.699216 17 H 2.827552 2.780038 1.097594 2.196398 2.655450 18 B 4.679125 5.048745 2.523587 1.559167 2.195215 19 H 5.342997 5.522048 3.117011 2.383208 2.601408 20 H 4.986304 5.553325 3.264017 2.420968 3.240747 11 12 13 14 15 11 H 0.000000 12 H 2.671795 0.000000 13 H 2.225268 3.659025 0.000000 14 H 4.518385 5.397011 2.453057 0.000000 15 H 6.016621 5.805432 4.281346 2.479191 0.000000 16 H 6.011348 4.699429 4.942618 4.285519 2.484350 17 H 3.066279 1.734536 3.470488 5.299917 5.849683 18 B 2.245429 3.401430 2.956376 5.325688 6.843169 19 H 3.274737 3.856805 4.095533 6.397368 7.758605 20 H 2.698299 4.263350 2.601199 4.785376 6.575003 16 17 18 19 20 16 H 0.000000 17 H 4.881028 0.000000 18 B 6.721128 2.564745 0.000000 19 H 7.396034 2.778390 1.194767 0.000000 20 H 6.856750 3.352241 1.193385 2.047128 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8836112 1.0159342 0.8532015 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6710077911 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000042 -0.000052 -0.000009 Rot= 1.000000 -0.000025 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398195045 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19489793D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-02 6.13D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 5.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.54D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.68D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007744 0.000034867 0.000110361 2 6 0.000188568 0.000232183 0.000092414 3 6 0.000269864 0.000282537 -0.000097749 4 6 0.000167825 0.000096344 -0.000265936 5 6 -0.000027008 -0.000131633 -0.000244236 6 6 -0.000121683 -0.000142435 -0.000048048 7 1 -0.000022970 -0.000027277 -0.000001983 8 6 -0.000146717 -0.000676063 -0.000400618 9 6 -0.000140742 0.000352335 -0.000291824 10 1 0.000034644 0.000146888 -0.000064036 11 1 0.000044237 -0.000056259 -0.000090184 12 1 -0.000008471 -0.000124206 0.000040121 13 1 0.000020544 0.000002592 -0.000033602 14 1 0.000035698 0.000036426 -0.000010058 15 1 0.000022986 0.000029322 0.000018241 16 1 -0.000006573 0.000001149 0.000021636 17 1 -0.000025405 -0.000105797 -0.000104143 18 5 -0.000259101 0.000078393 0.001076557 19 1 -0.000281538 0.000180342 0.000083703 20 1 0.000263588 -0.000209708 0.000209385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076557 RMS 0.000222155 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000538( 1) 3 C 2 -0.000173( 2) 1 -0.000433( 20) 4 C 3 -0.000857( 3) 2 -0.002378( 21) 1 0.005174( 38) 0 5 C 4 -0.000775( 4) 3 -0.002460( 22) 2 0.002427( 39) 0 6 C 1 0.000560( 5) 2 0.001416( 23) 3 0.002742( 40) 0 7 H 6 0.000002( 6) 1 -0.000047( 24) 2 -0.000049( 41) 0 8 C 5 -0.000602( 7) 6 0.002128( 25) 1 0.000227( 42) 0 9 C 8 -0.000331( 8) 5 -0.001433( 26) 6 -0.002306( 43) 0 10 H 9 0.000003( 9) 8 -0.000088( 27) 5 0.000284( 44) 0 11 H 9 -0.000063( 10) 8 0.000131( 28) 5 0.000127( 45) 0 12 H 8 -0.000037( 11) 5 -0.000022( 29) 6 -0.000233( 46) 0 13 H 4 0.000001( 12) 5 -0.000081( 30) 6 0.000004( 47) 0 14 H 3 -0.000010( 13) 4 -0.000073( 31) 5 0.000065( 48) 0 15 H 2 -0.000011( 14) 1 0.000056( 32) 6 -0.000052( 49) 0 16 H 1 -0.000005( 15) 2 -0.000045( 33) 3 0.000002( 50) 0 17 H 8 -0.000104( 16) 2 0.000159( 34) 3 -0.000323( 51) 0 18 B 9 -0.000021( 17) 2 -0.002296( 35) 3 0.003728( 52) 0 19 H 18 -0.000208( 18) 1 -0.000635( 36) 2 0.001100( 53) 0 20 H 18 0.000129( 19) 19 -0.000154( 37) 1 -0.000688( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005174411 RMS 0.001292155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 20 Point Number: 213 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.47532 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453454 -0.172135 -0.196055 2 6 0 -2.357255 -0.099901 1.191323 3 6 0 -1.102932 -0.019261 1.781443 4 6 0 0.049095 -0.015164 0.995640 5 6 0 -0.031994 -0.095997 -0.393741 6 6 0 -1.303808 -0.170576 -0.973754 7 1 0 -1.390752 -0.236879 -2.053656 8 6 0 1.176098 -0.120915 -1.314467 9 6 0 2.576852 -0.341695 -0.654955 10 1 0 3.208436 -0.831076 -1.401918 11 1 0 2.472377 -1.028440 0.187921 12 1 0 1.016852 -0.916330 -2.047183 13 1 0 1.014857 0.051224 1.480574 14 1 0 -1.013608 0.040247 2.859987 15 1 0 -3.251410 -0.106843 1.803115 16 1 0 -3.425258 -0.235528 -0.671806 17 1 0 1.181391 0.804647 -1.904268 18 5 0 3.158782 1.056647 -0.284450 19 1 0 3.688996 1.711121 -1.131829 20 1 0 3.039707 1.536474 0.801712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392585 0.000000 3 C 2.399537 1.388550 0.000000 4 C 2.776243 2.415780 1.394513 0.000000 5 C 2.430708 2.814122 2.425741 1.394091 0.000000 6 C 1.387985 2.408797 2.766651 2.394371 1.399817 7 H 2.141076 3.388626 3.852036 3.379426 2.149741 8 C 3.798304 4.331745 3.845643 2.572531 1.519159 9 C 5.054040 5.273768 4.425021 3.036552 2.633378 10 H 5.826260 6.183562 5.420399 4.049128 3.472340 11 H 5.014429 5.019397 4.042349 2.747987 2.734895 12 H 4.002939 4.747534 4.467280 3.317745 2.122945 13 H 3.858777 3.387867 2.140215 1.082712 2.151890 14 H 3.384917 2.146967 1.083872 2.146671 3.401305 15 H 2.153528 1.083444 2.150372 3.399081 3.897555 16 H 1.083864 2.151808 3.385026 3.860060 3.407496 17 H 4.133302 4.787787 4.413776 3.219263 2.136622 18 B 5.745860 5.825991 4.856716 3.529527 3.394346 19 H 6.492458 6.725622 5.868897 4.555773 4.201930 20 H 5.838639 5.653028 4.532289 3.374752 3.678236 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503695 2.673680 0.000000 9 C 3.897491 4.208234 1.563909 0.000000 10 H 4.580385 4.682986 2.154617 1.093776 0.000000 11 H 4.042894 4.535967 2.181997 1.092234 1.763044 12 H 2.663431 2.501650 1.093123 2.168434 2.286192 13 H 3.383656 4.284944 2.804976 2.674827 3.728137 14 H 3.850485 4.935882 4.716658 5.039058 6.062070 15 H 3.392376 4.284115 5.415011 6.329764 7.247507 16 H 2.143815 2.459416 4.647432 6.003073 6.700271 17 H 2.827212 2.779030 1.097524 2.195949 2.652707 18 B 4.679308 5.049906 2.525593 1.559254 2.194242 19 H 5.337964 5.517998 3.115184 2.382924 2.601279 20 H 4.993238 5.561193 3.270809 2.421494 3.238788 11 12 13 14 15 11 H 0.000000 12 H 2.669609 0.000000 13 H 2.227328 3.658038 0.000000 14 H 4.520412 5.396122 2.453074 0.000000 15 H 6.018299 5.805009 4.281361 2.479188 0.000000 16 H 6.012481 4.699733 4.942630 4.285519 2.484355 17 H 3.066611 1.734721 3.471677 5.300987 5.850233 18 B 2.245411 3.404076 2.953404 5.322536 6.841213 19 H 3.275225 3.857684 4.090346 6.390689 7.751653 20 H 2.697663 4.269004 2.601315 4.785871 6.578864 16 17 18 19 20 16 H 0.000000 17 H 4.880793 0.000000 18 B 6.720814 2.568539 0.000000 19 H 7.390106 2.776048 1.194787 0.000000 20 H 6.863455 3.363219 1.193382 2.047109 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8811611 1.0163103 0.8533001 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6703153749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000043 -0.000051 -0.000008 Rot= 1.000000 -0.000025 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398225895 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19465005D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-02 6.12D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.53D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.68D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007715 0.000038534 0.000110553 2 6 0.000190894 0.000236692 0.000092478 3 6 0.000273049 0.000285249 -0.000099778 4 6 0.000169953 0.000094731 -0.000269980 5 6 -0.000027086 -0.000136147 -0.000248080 6 6 -0.000123139 -0.000143171 -0.000049455 7 1 -0.000023237 -0.000027438 -0.000002075 8 6 -0.000147880 -0.000692357 -0.000404881 9 6 -0.000148505 0.000363898 -0.000289070 10 1 0.000035338 0.000150515 -0.000064148 11 1 0.000045763 -0.000056625 -0.000091232 12 1 -0.000008350 -0.000126664 0.000041180 13 1 0.000020803 0.000001961 -0.000033976 14 1 0.000036120 0.000036714 -0.000010251 15 1 0.000023261 0.000029892 0.000018355 16 1 -0.000006650 0.000001674 0.000021791 17 1 -0.000025668 -0.000108043 -0.000105551 18 5 -0.000260363 0.000081017 0.001088475 19 1 -0.000294378 0.000185934 0.000084629 20 1 0.000277792 -0.000216367 0.000211015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088475 RMS 0.000225847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000546( 1) 3 C 2 -0.000176( 2) 1 -0.000428( 20) 4 C 3 -0.000872( 3) 2 -0.002406( 21) 1 0.005240( 38) 0 5 C 4 -0.000790( 4) 3 -0.002496( 22) 2 0.002462( 39) 0 6 C 1 0.000570( 5) 2 0.001441( 23) 3 0.002794( 40) 0 7 H 6 0.000002( 6) 1 -0.000048( 24) 2 -0.000049( 41) 0 8 C 5 -0.000612( 7) 6 0.002165( 25) 1 0.000226( 42) 0 9 C 8 -0.000339( 8) 5 -0.001451( 26) 6 -0.002350( 43) 0 10 H 9 0.000002( 9) 8 -0.000088( 27) 5 0.000291( 44) 0 11 H 9 -0.000064( 10) 8 0.000135( 28) 5 0.000128( 45) 0 12 H 8 -0.000038( 11) 5 -0.000022( 29) 6 -0.000238( 46) 0 13 H 4 0.000001( 12) 5 -0.000081( 30) 6 0.000003( 47) 0 14 H 3 -0.000010( 13) 4 -0.000074( 31) 5 0.000066( 48) 0 15 H 2 -0.000011( 14) 1 0.000056( 32) 6 -0.000053( 49) 0 16 H 1 -0.000005( 15) 2 -0.000045( 33) 3 0.000003( 50) 0 17 H 8 -0.000106( 16) 2 0.000161( 34) 3 -0.000327( 51) 0 18 B 9 -0.000019( 17) 2 -0.002309( 35) 3 0.003760( 52) 0 19 H 18 -0.000216( 18) 1 -0.000676( 36) 2 0.001135( 53) 0 20 H 18 0.000128( 19) 19 -0.000172( 37) 1 -0.000713( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005239832 RMS 0.001310008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 20 Point Number: 214 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.51511 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453471 -0.172046 -0.195811 2 6 0 -2.356831 -0.099373 1.191528 3 6 0 -1.102326 -0.018629 1.781220 4 6 0 0.049472 -0.014957 0.995040 5 6 0 -0.032054 -0.096303 -0.394293 6 6 0 -1.304081 -0.170892 -0.973865 7 1 0 -1.391366 -0.237602 -2.053714 8 6 0 1.175770 -0.122460 -1.315363 9 6 0 2.576516 -0.340874 -0.655591 10 1 0 3.209409 -0.827110 -1.403665 11 1 0 2.473582 -1.029976 0.185567 12 1 0 1.016624 -0.919727 -2.046118 13 1 0 1.015408 0.051267 1.479676 14 1 0 -1.012653 0.041216 2.859717 15 1 0 -3.250796 -0.106050 1.803600 16 1 0 -3.425435 -0.235477 -0.671232 17 1 0 1.180712 0.801799 -1.907078 18 5 0 3.158147 1.056819 -0.281831 19 1 0 3.681227 1.716224 -1.129849 20 1 0 3.047134 1.530862 0.807717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392598 0.000000 3 C 2.399538 1.388539 0.000000 4 C 2.776243 2.415787 1.394536 0.000000 5 C 2.430718 2.814147 2.425772 1.394098 0.000000 6 C 1.387971 2.408801 2.766655 2.394370 1.399829 7 H 2.141067 3.388632 3.852041 3.379421 2.149738 8 C 3.798321 4.331778 3.845689 2.572560 1.519175 9 C 5.053777 5.273337 4.424451 3.035911 2.633007 10 H 5.827197 6.184469 5.421087 4.049516 3.472750 11 H 5.015710 5.021043 4.044261 2.749876 2.736091 12 H 4.003027 4.747160 4.466592 3.317022 2.122800 13 H 3.858788 3.387879 2.140237 1.082724 2.151909 14 H 3.384921 2.146960 1.083872 2.146692 3.401333 15 H 2.153539 1.083444 2.150365 3.399094 3.897580 16 H 1.083864 2.151816 3.385023 3.860061 3.407506 17 H 4.133291 4.788286 4.414624 3.220106 2.136799 18 B 5.745239 5.824307 4.854318 3.527459 3.394072 19 H 6.486333 6.718879 5.862288 4.549922 4.196994 20 H 5.844965 5.657545 4.535047 3.377961 3.684276 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503723 2.673688 0.000000 9 C 3.897335 4.208266 1.563679 0.000000 10 H 4.581151 4.683718 2.154070 1.093889 0.000000 11 H 4.043890 4.536526 2.181901 1.092248 1.763024 12 H 2.663861 2.502753 1.093144 2.168385 2.286838 13 H 3.383674 4.284957 2.805020 2.673985 3.728114 14 H 3.850490 4.935886 4.716702 5.038404 6.062691 15 H 3.392376 4.284117 5.415042 6.329323 7.248498 16 H 2.143804 2.459410 4.647447 6.002896 6.701316 17 H 2.826874 2.778029 1.097455 2.195493 2.649978 18 B 4.679495 5.051057 2.527589 1.559339 2.193246 19 H 5.332808 5.513816 3.113277 2.382637 2.601180 20 H 5.000308 5.569160 3.277643 2.422013 3.236754 11 12 13 14 15 11 H 0.000000 12 H 2.667452 0.000000 13 H 2.229366 3.657055 0.000000 14 H 4.522429 5.395238 2.453090 0.000000 15 H 6.019982 5.804591 4.281376 2.479184 0.000000 16 H 6.013629 4.700042 4.942642 4.285519 2.484360 17 H 3.066933 1.734909 3.472855 5.302044 5.850776 18 B 2.245396 3.406694 2.950486 5.319431 6.839287 19 H 3.275720 3.858484 4.085131 6.383949 7.744595 20 H 2.697021 4.274661 2.601661 4.786609 6.582947 16 17 18 19 20 16 H 0.000000 17 H 4.880558 0.000000 18 B 6.720507 2.572298 0.000000 19 H 7.384044 2.773596 1.194807 0.000000 20 H 6.870327 3.374192 1.193379 2.047094 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8787310 1.0166828 0.8533977 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6696685387 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000043 -0.000051 -0.000008 Rot= 1.000000 -0.000025 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398257534 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19429179D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-02 6.11D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.52D-12 2.76D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.67D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007709 0.000042148 0.000110763 2 6 0.000193270 0.000241246 0.000092553 3 6 0.000276311 0.000288087 -0.000101870 4 6 0.000172108 0.000093171 -0.000274163 5 6 -0.000027198 -0.000140766 -0.000252062 6 6 -0.000124668 -0.000144019 -0.000050909 7 1 -0.000023516 -0.000027615 -0.000002169 8 6 -0.000149073 -0.000708833 -0.000409244 9 6 -0.000156748 0.000375783 -0.000286120 10 1 0.000036055 0.000154233 -0.000064220 11 1 0.000047308 -0.000056991 -0.000092296 12 1 -0.000008228 -0.000129134 0.000042232 13 1 0.000021065 0.000001325 -0.000034362 14 1 0.000036554 0.000037018 -0.000010450 15 1 0.000023543 0.000030467 0.000018475 16 1 -0.000006730 0.000002193 0.000021952 17 1 -0.000025933 -0.000110300 -0.000106958 18 5 -0.000261348 0.000083543 0.001100620 19 1 -0.000307520 0.000191629 0.000085777 20 1 0.000292456 -0.000223184 0.000212450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100620 RMS 0.000229640 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000555( 1) 3 C 2 -0.000178( 2) 1 -0.000423( 20) 4 C 3 -0.000887( 3) 2 -0.002435( 21) 1 0.005306( 38) 0 5 C 4 -0.000805( 4) 3 -0.002534( 22) 2 0.002497( 39) 0 6 C 1 0.000581( 5) 2 0.001466( 23) 3 0.002848( 40) 0 7 H 6 0.000002( 6) 1 -0.000048( 24) 2 -0.000049( 41) 0 8 C 5 -0.000621( 7) 6 0.002203( 25) 1 0.000224( 42) 0 9 C 8 -0.000346( 8) 5 -0.001469( 26) 6 -0.002395( 43) 0 10 H 9 0.000001( 9) 8 -0.000088( 27) 5 0.000297( 44) 0 11 H 9 -0.000065( 10) 8 0.000138( 28) 5 0.000129( 45) 0 12 H 8 -0.000039( 11) 5 -0.000022( 29) 6 -0.000242( 46) 0 13 H 4 0.000001( 12) 5 -0.000082( 30) 6 0.000002( 47) 0 14 H 3 -0.000010( 13) 4 -0.000075( 31) 5 0.000066( 48) 0 15 H 2 -0.000011( 14) 1 0.000057( 32) 6 -0.000054( 49) 0 16 H 1 -0.000005( 15) 2 -0.000046( 33) 3 0.000004( 50) 0 17 H 8 -0.000108( 16) 2 0.000164( 34) 3 -0.000331( 51) 0 18 B 9 -0.000018( 17) 2 -0.002320( 35) 3 0.003792( 52) 0 19 H 18 -0.000225( 18) 1 -0.000719( 36) 2 0.001171( 53) 0 20 H 18 0.000127( 19) 19 -0.000191( 37) 1 -0.000739( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005306269 RMS 0.001328248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 20 Point Number: 215 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.55490 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453487 -0.171951 -0.195573 2 6 0 -2.356413 -0.098849 1.191727 3 6 0 -1.101728 -0.018006 1.780998 4 6 0 0.049845 -0.014758 0.994445 5 6 0 -0.032113 -0.096611 -0.394839 6 6 0 -1.304351 -0.171203 -0.973976 7 1 0 -1.391973 -0.238312 -2.053774 8 6 0 1.175447 -0.124002 -1.316245 9 6 0 2.576169 -0.340047 -0.656205 10 1 0 3.210375 -0.823147 -1.405369 11 1 0 2.474798 -1.031482 0.183244 12 1 0 1.016406 -0.923102 -2.045051 13 1 0 1.015953 0.051293 1.478789 14 1 0 -1.011711 0.042168 2.859449 15 1 0 -3.250190 -0.105262 1.804076 16 1 0 -3.425609 -0.235414 -0.670668 17 1 0 1.180043 0.798965 -1.909853 18 5 0 3.157527 1.056992 -0.279249 19 1 0 3.673315 1.721353 -1.127894 20 1 0 3.054758 1.525215 0.813617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392612 0.000000 3 C 2.399539 1.388528 0.000000 4 C 2.776243 2.415795 1.394559 0.000000 5 C 2.430728 2.814172 2.425804 1.394105 0.000000 6 C 1.387958 2.408804 2.766660 2.394369 1.399840 7 H 2.141058 3.388638 3.852046 3.379416 2.149735 8 C 3.798338 4.331812 3.845735 2.572587 1.519191 9 C 5.053502 5.272892 4.423867 3.035255 2.632624 10 H 5.828122 6.185357 5.421754 4.049883 3.473147 11 H 5.017000 5.022692 4.046169 2.751758 2.737292 12 H 4.003118 4.746791 4.465909 3.316303 2.122658 13 H 3.858800 3.387890 2.140258 1.082736 2.151929 14 H 3.384926 2.146953 1.083872 2.146713 3.401362 15 H 2.153550 1.083444 2.150358 3.399106 3.897605 16 H 1.083865 2.151824 3.385020 3.860061 3.407516 17 H 4.133277 4.788777 4.415462 3.220938 2.136971 18 B 5.744631 5.822651 4.851957 3.525427 3.393812 19 H 6.480087 6.712033 5.855600 4.544000 4.191963 20 H 5.851462 5.662272 4.538032 3.381378 3.690455 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503753 2.673698 0.000000 9 C 3.897169 4.208289 1.563442 0.000000 10 H 4.581908 4.684449 2.153527 1.094006 0.000000 11 H 4.044898 4.537101 2.181811 1.092261 1.763000 12 H 2.664295 2.503857 1.093167 2.168342 2.287506 13 H 3.383692 4.284971 2.805064 2.673130 3.728070 14 H 3.850495 4.935891 4.716746 5.037737 6.063287 15 H 3.392375 4.284119 5.415074 6.328868 7.249469 16 H 2.143794 2.459404 4.647462 6.002708 6.702350 17 H 2.826536 2.777035 1.097387 2.195028 2.647262 18 B 4.679686 5.052197 2.529574 1.559421 2.192228 19 H 5.327534 5.509508 3.111294 2.382350 2.601112 20 H 5.007510 5.577219 3.284515 2.422525 3.234643 11 12 13 14 15 11 H 0.000000 12 H 2.665324 0.000000 13 H 2.231382 3.656077 0.000000 14 H 4.524438 5.394360 2.453105 0.000000 15 H 6.021667 5.804178 4.281390 2.479181 0.000000 16 H 6.014789 4.700355 4.942655 4.285520 2.484365 17 H 3.067243 1.735099 3.474023 5.303090 5.851313 18 B 2.245383 3.409286 2.947621 5.316374 6.837391 19 H 3.276222 3.859207 4.079886 6.377149 7.737434 20 H 2.696372 4.280317 2.602235 4.787591 6.587248 16 17 18 19 20 16 H 0.000000 17 H 4.880323 0.000000 18 B 6.720208 2.576022 0.000000 19 H 7.377853 2.771040 1.194827 0.000000 20 H 6.877360 3.385156 1.193377 2.047083 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8763219 1.0170518 0.8534945 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6690727928 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000044 -0.000050 -0.000008 Rot= 1.000000 -0.000025 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398289985 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19378483D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-02 6.10D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.51D-12 2.75D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.66D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007725 0.000045710 0.000110988 2 6 0.000195695 0.000245841 0.000092638 3 6 0.000279648 0.000291044 -0.000104023 4 6 0.000174288 0.000091657 -0.000278482 5 6 -0.000027345 -0.000145493 -0.000256178 6 6 -0.000126268 -0.000144982 -0.000052409 7 1 -0.000023805 -0.000027806 -0.000002267 8 6 -0.000150291 -0.000725470 -0.000413697 9 6 -0.000165475 0.000387985 -0.000282960 10 1 0.000036798 0.000158040 -0.000064248 11 1 0.000048872 -0.000057355 -0.000093375 12 1 -0.000008105 -0.000131611 0.000043276 13 1 0.000021331 0.000000684 -0.000034759 14 1 0.000036999 0.000037339 -0.000010655 15 1 0.000023832 0.000031046 0.000018599 16 1 -0.000006814 0.000002704 0.000022120 17 1 -0.000026199 -0.000112566 -0.000108361 18 5 -0.000262052 0.000085967 0.001112965 19 1 -0.000320955 0.000197421 0.000087159 20 1 0.000307573 -0.000230155 0.000213670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112965 RMS 0.000233531 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000565( 1) 3 C 2 -0.000181( 2) 1 -0.000416( 20) 4 C 3 -0.000903( 3) 2 -0.002464( 21) 1 0.005374( 38) 0 5 C 4 -0.000821( 4) 3 -0.002572( 22) 2 0.002532( 39) 0 6 C 1 0.000593( 5) 2 0.001493( 23) 3 0.002902( 40) 0 7 H 6 0.000002( 6) 1 -0.000049( 24) 2 -0.000050( 41) 0 8 C 5 -0.000631( 7) 6 0.002242( 25) 1 0.000223( 42) 0 9 C 8 -0.000353( 8) 5 -0.001489( 26) 6 -0.002441( 43) 0 10 H 9 -0.000000( 9) 8 -0.000088( 27) 5 0.000304( 44) 0 11 H 9 -0.000066( 10) 8 0.000142( 28) 5 0.000129( 45) 0 12 H 8 -0.000040( 11) 5 -0.000022( 29) 6 -0.000247( 46) 0 13 H 4 0.000001( 12) 5 -0.000083( 30) 6 0.000001( 47) 0 14 H 3 -0.000010( 13) 4 -0.000076( 31) 5 0.000067( 48) 0 15 H 2 -0.000011( 14) 1 0.000057( 32) 6 -0.000055( 49) 0 16 H 1 -0.000005( 15) 2 -0.000046( 33) 3 0.000005( 50) 0 17 H 8 -0.000111( 16) 2 0.000167( 34) 3 -0.000335( 51) 0 18 B 9 -0.000017( 17) 2 -0.002330( 35) 3 0.003825( 52) 0 19 H 18 -0.000234( 18) 1 -0.000763( 36) 2 0.001208( 53) 0 20 H 18 0.000126( 19) 19 -0.000211( 37) 1 -0.000765( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005373584 RMS 0.001346850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 20 Point Number: 216 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.59469 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453504 -0.171852 -0.195339 2 6 0 -2.356000 -0.098329 1.191921 3 6 0 -1.101137 -0.017392 1.780778 4 6 0 0.050213 -0.014567 0.993856 5 6 0 -0.032170 -0.096921 -0.395381 6 6 0 -1.304618 -0.171508 -0.974087 7 1 0 -1.392571 -0.239009 -2.053834 8 6 0 1.175130 -0.125540 -1.317115 9 6 0 2.575813 -0.339216 -0.656797 10 1 0 3.211335 -0.819186 -1.407030 11 1 0 2.476022 -1.032960 0.180952 12 1 0 1.016196 -0.926453 -2.043985 13 1 0 1.016490 0.051302 1.477915 14 1 0 -1.010781 0.043105 2.859182 15 1 0 -3.249593 -0.104479 1.804543 16 1 0 -3.425781 -0.235340 -0.670114 17 1 0 1.179385 0.796144 -1.912592 18 5 0 3.156920 1.057166 -0.276704 19 1 0 3.665263 1.726503 -1.125958 20 1 0 3.062576 1.519534 0.819407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392625 0.000000 3 C 2.399540 1.388518 0.000000 4 C 2.776242 2.415803 1.394583 0.000000 5 C 2.430738 2.814198 2.425836 1.394112 0.000000 6 C 1.387944 2.408807 2.766665 2.394368 1.399852 7 H 2.141049 3.388645 3.852051 3.379411 2.149732 8 C 3.798356 4.331845 3.845781 2.572614 1.519206 9 C 5.053214 5.272434 4.423268 3.034585 2.632227 10 H 5.829034 6.186227 5.422399 4.050230 3.473533 11 H 5.018299 5.024343 4.048072 2.753632 2.738495 12 H 4.003215 4.746428 4.465233 3.315590 2.122520 13 H 3.858812 3.387900 2.140278 1.082748 2.151952 14 H 3.384931 2.146945 1.083872 2.146735 3.401391 15 H 2.153561 1.083444 2.150351 3.399119 3.897631 16 H 1.083866 2.151831 3.385017 3.860061 3.407526 17 H 4.133262 4.789262 4.416289 3.221759 2.137139 18 B 5.744037 5.821023 4.849635 3.523431 3.393567 19 H 6.473725 6.705087 5.848834 4.538010 4.186841 20 H 5.858125 5.667205 4.541243 3.385001 3.696768 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503783 2.673709 0.000000 9 C 3.896991 4.208304 1.563198 0.000000 10 H 4.582658 4.685181 2.152989 1.094126 0.000000 11 H 4.045918 4.537691 2.181727 1.092273 1.762972 12 H 2.664732 2.504962 1.093189 2.168304 2.288199 13 H 3.383711 4.284986 2.805108 2.672262 3.728003 14 H 3.850500 4.935897 4.716789 5.037055 6.063858 15 H 3.392375 4.284121 5.415105 6.328399 7.250420 16 H 2.143784 2.459398 4.647478 6.002507 6.703375 17 H 2.826201 2.776049 1.097321 2.194556 2.644562 18 B 4.679882 5.053329 2.531549 1.559499 2.191186 19 H 5.322145 5.505078 3.109239 2.382061 2.601074 20 H 5.014840 5.585367 3.291420 2.423029 3.232455 11 12 13 14 15 11 H 0.000000 12 H 2.663227 0.000000 13 H 2.233376 3.655104 0.000000 14 H 4.526436 5.393489 2.453119 0.000000 15 H 6.023353 5.803771 4.281403 2.479178 0.000000 16 H 6.015961 4.700672 4.942668 4.285520 2.484369 17 H 3.067542 1.735291 3.475178 5.304123 5.851842 18 B 2.245372 3.411851 2.944807 5.313363 6.835525 19 H 3.276728 3.859859 4.074611 6.370287 7.730172 20 H 2.695718 4.285970 2.603038 4.788816 6.591766 16 17 18 19 20 16 H 0.000000 17 H 4.880089 0.000000 18 B 6.719918 2.579711 0.000000 19 H 7.371535 2.768385 1.194847 0.000000 20 H 6.884550 3.396104 1.193375 2.047075 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8739343 1.0174170 0.8535903 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6685339102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000045 -0.000049 -0.000008 Rot= 1.000000 -0.000025 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398323272 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19306980D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.13D-02 6.08D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.50D-12 2.74D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.66D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007764 0.000049220 0.000111229 2 6 0.000198164 0.000250479 0.000092730 3 6 0.000283056 0.000294115 -0.000106235 4 6 0.000176487 0.000090180 -0.000282933 5 6 -0.000027527 -0.000150331 -0.000260426 6 6 -0.000127936 -0.000146058 -0.000053955 7 1 -0.000024105 -0.000028012 -0.000002367 8 6 -0.000151526 -0.000742244 -0.000418230 9 6 -0.000174688 0.000400497 -0.000279579 10 1 0.000037566 0.000161934 -0.000064228 11 1 0.000050454 -0.000057716 -0.000094466 12 1 -0.000007979 -0.000134090 0.000044309 13 1 0.000021599 0.000000037 -0.000035167 14 1 0.000037454 0.000037675 -0.000010866 15 1 0.000024127 0.000031630 0.000018727 16 1 -0.000006903 0.000003209 0.000022293 17 1 -0.000026467 -0.000114835 -0.000109756 18 5 -0.000262475 0.000088281 0.001125482 19 1 -0.000334678 0.000203305 0.000088788 20 1 0.000323139 -0.000237275 0.000214652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125482 RMS 0.000237515 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000575( 1) 3 C 2 -0.000183( 2) 1 -0.000409( 20) 4 C 3 -0.000919( 3) 2 -0.002493( 21) 1 0.005442( 38) 0 5 C 4 -0.000838( 4) 3 -0.002611( 22) 2 0.002568( 39) 0 6 C 1 0.000605( 5) 2 0.001520( 23) 3 0.002958( 40) 0 7 H 6 0.000002( 6) 1 -0.000049( 24) 2 -0.000050( 41) 0 8 C 5 -0.000641( 7) 6 0.002283( 25) 1 0.000221( 42) 0 9 C 8 -0.000361( 8) 5 -0.001508( 26) 6 -0.002487( 43) 0 10 H 9 -0.000001( 9) 8 -0.000088( 27) 5 0.000311( 44) 0 11 H 9 -0.000067( 10) 8 0.000145( 28) 5 0.000130( 45) 0 12 H 8 -0.000041( 11) 5 -0.000022( 29) 6 -0.000252( 46) 0 13 H 4 0.000001( 12) 5 -0.000084( 30) 6 -0.000000( 47) 0 14 H 3 -0.000010( 13) 4 -0.000077( 31) 5 0.000067( 48) 0 15 H 2 -0.000011( 14) 1 0.000058( 32) 6 -0.000056( 49) 0 16 H 1 -0.000005( 15) 2 -0.000047( 33) 3 0.000006( 50) 0 17 H 8 -0.000113( 16) 2 0.000170( 34) 3 -0.000339( 51) 0 18 B 9 -0.000017( 17) 2 -0.002338( 35) 3 0.003859( 52) 0 19 H 18 -0.000243( 18) 1 -0.000808( 36) 2 0.001246( 53) 0 20 H 18 0.000125( 19) 19 -0.000231( 37) 1 -0.000792( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005441631 RMS 0.001365785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 20 Point Number: 217 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.63448 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453520 -0.171748 -0.195112 2 6 0 -2.355592 -0.097812 1.192111 3 6 0 -1.100555 -0.016788 1.780558 4 6 0 0.050576 -0.014385 0.993273 5 6 0 -0.032227 -0.097234 -0.395917 6 6 0 -1.304881 -0.171808 -0.974199 7 1 0 -1.393162 -0.239694 -2.053895 8 6 0 1.174819 -0.127074 -1.317972 9 6 0 2.575446 -0.338380 -0.657366 10 1 0 3.212290 -0.815228 -1.408648 11 1 0 2.477254 -1.034408 0.178690 12 1 0 1.015994 -0.929780 -2.042920 13 1 0 1.017020 0.051295 1.477053 14 1 0 -1.009863 0.044026 2.858916 15 1 0 -3.249002 -0.103702 1.805001 16 1 0 -3.425951 -0.235256 -0.669569 17 1 0 1.178737 0.793338 -1.915297 18 5 0 3.156327 1.057339 -0.274195 19 1 0 3.657078 1.731675 -1.124035 20 1 0 3.070583 1.513822 0.825083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392639 0.000000 3 C 2.399541 1.388507 0.000000 4 C 2.776241 2.415810 1.394606 0.000000 5 C 2.430747 2.814224 2.425869 1.394120 0.000000 6 C 1.387930 2.408811 2.766671 2.394367 1.399864 7 H 2.141039 3.388651 3.852056 3.379405 2.149728 8 C 3.798375 4.331879 3.845826 2.572640 1.519222 9 C 5.052914 5.271961 4.422655 3.033900 2.631818 10 H 5.829934 6.187078 5.423022 4.050557 3.473907 11 H 5.019606 5.025996 4.049970 2.755497 2.739702 12 H 4.003315 4.746071 4.464563 3.314883 2.122385 13 H 3.858825 3.387910 2.140298 1.082761 2.151975 14 H 3.384936 2.146938 1.083872 2.146757 3.401421 15 H 2.153572 1.083444 2.150344 3.399132 3.897657 16 H 1.083866 2.151839 3.385014 3.860061 3.407536 17 H 4.133245 4.789740 4.417105 3.222567 2.137303 18 B 5.743457 5.819423 4.847351 3.521471 3.393337 19 H 6.467250 6.698041 5.841991 4.531950 4.181631 20 H 5.864951 5.672341 4.544678 3.388827 3.703211 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503815 2.673722 0.000000 9 C 3.896802 4.208311 1.562948 0.000000 10 H 4.583401 4.685912 2.152456 1.094248 0.000000 11 H 4.046947 4.538296 2.181649 1.092285 1.762940 12 H 2.665173 2.506067 1.093211 2.168272 2.288916 13 H 3.383731 4.285002 2.805153 2.671381 3.727913 14 H 3.850506 4.935902 4.716832 5.036359 6.064404 15 H 3.392374 4.284124 5.415136 6.327916 7.251352 16 H 2.143773 2.459392 4.647495 6.002295 6.704390 17 H 2.825867 2.775073 1.097256 2.194076 2.641878 18 B 4.680084 5.054452 2.533512 1.559575 2.190120 19 H 5.316647 5.500533 3.107116 2.381771 2.601068 20 H 5.022295 5.593600 3.298356 2.423524 3.230187 11 12 13 14 15 11 H 0.000000 12 H 2.661161 0.000000 13 H 2.235348 3.654137 0.000000 14 H 4.528424 5.392624 2.453132 0.000000 15 H 6.025041 5.803369 4.281416 2.479174 0.000000 16 H 6.017144 4.700993 4.942681 4.285521 2.484374 17 H 3.067830 1.735485 3.476322 5.305143 5.852364 18 B 2.245362 3.414390 2.942045 5.310399 6.833690 19 H 3.277238 3.860442 4.069304 6.363364 7.722811 20 H 2.695058 4.291616 2.604068 4.790284 6.596498 16 17 18 19 20 16 H 0.000000 17 H 4.879856 0.000000 18 B 6.719636 2.583365 0.000000 19 H 7.365097 2.765637 1.194867 0.000000 20 H 6.891895 3.407031 1.193374 2.047070 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8715692 1.0177785 0.8536852 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6680578676 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000045 -0.000049 -0.000008 Rot= 1.000000 -0.000026 -0.000018 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398357419 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19205549D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.12D-02 6.07D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.35D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.49D-12 2.73D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.65D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007824 0.000052677 0.000111484 2 6 0.000200675 0.000255156 0.000092828 3 6 0.000286529 0.000297293 -0.000108506 4 6 0.000178703 0.000088733 -0.000287512 5 6 -0.000027743 -0.000155281 -0.000264800 6 6 -0.000129670 -0.000147248 -0.000055546 7 1 -0.000024414 -0.000028232 -0.000002470 8 6 -0.000152773 -0.000759130 -0.000422831 9 6 -0.000184387 0.000413313 -0.000275965 10 1 0.000038360 0.000165910 -0.000064156 11 1 0.000052052 -0.000058071 -0.000095568 12 1 -0.000007850 -0.000136567 0.000045329 13 1 0.000021869 -0.000000616 -0.000035585 14 1 0.000037920 0.000038026 -0.000011083 15 1 0.000024429 0.000032220 0.000018859 16 1 -0.000006995 0.000003707 0.000022472 17 1 -0.000026735 -0.000117105 -0.000111141 18 5 -0.000262612 0.000090481 0.001138138 19 1 -0.000348679 0.000209273 0.000090675 20 1 0.000339145 -0.000244538 0.000215376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138138 RMS 0.000241587 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000585( 1) 3 C 2 -0.000186( 2) 1 -0.000400( 20) 4 C 3 -0.000936( 3) 2 -0.002522( 21) 1 0.005510( 38) 0 5 C 4 -0.000855( 4) 3 -0.002651( 22) 2 0.002604( 39) 0 6 C 1 0.000617( 5) 2 0.001549( 23) 3 0.003014( 40) 0 7 H 6 0.000002( 6) 1 -0.000050( 24) 2 -0.000050( 41) 0 8 C 5 -0.000651( 7) 6 0.002326( 25) 1 0.000220( 42) 0 9 C 8 -0.000368( 8) 5 -0.001529( 26) 6 -0.002534( 43) 0 10 H 9 -0.000003( 9) 8 -0.000088( 27) 5 0.000318( 44) 0 11 H 9 -0.000067( 10) 8 0.000149( 28) 5 0.000131( 45) 0 12 H 8 -0.000042( 11) 5 -0.000022( 29) 6 -0.000256( 46) 0 13 H 4 0.000001( 12) 5 -0.000085( 30) 6 -0.000001( 47) 0 14 H 3 -0.000011( 13) 4 -0.000077( 31) 5 0.000068( 48) 0 15 H 2 -0.000012( 14) 1 0.000058( 32) 6 -0.000057( 49) 0 16 H 1 -0.000005( 15) 2 -0.000047( 33) 3 0.000007( 50) 0 17 H 8 -0.000115( 16) 2 0.000173( 34) 3 -0.000343( 51) 0 18 B 9 -0.000016( 17) 2 -0.002345( 35) 3 0.003894( 52) 0 19 H 18 -0.000252( 18) 1 -0.000853( 36) 2 0.001284( 53) 0 20 H 18 0.000124( 19) 19 -0.000253( 37) 1 -0.000820( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005510259 RMS 0.001385025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 20 Point Number: 218 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.67427 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453535 -0.171639 -0.194889 2 6 0 -2.355189 -0.097299 1.192296 3 6 0 -1.099980 -0.016192 1.780339 4 6 0 0.050934 -0.014209 0.992695 5 6 0 -0.032283 -0.097548 -0.396449 6 6 0 -1.305141 -0.172103 -0.974312 7 1 0 -1.393746 -0.240367 -2.053957 8 6 0 1.174512 -0.128603 -1.318818 9 6 0 2.575068 -0.337538 -0.657913 10 1 0 3.213239 -0.811274 -1.410222 11 1 0 2.478494 -1.035828 0.176458 12 1 0 1.015801 -0.933081 -2.041857 13 1 0 1.017544 0.051272 1.476202 14 1 0 -1.008957 0.044933 2.858652 15 1 0 -3.248420 -0.102930 1.805451 16 1 0 -3.426119 -0.235162 -0.669034 17 1 0 1.178098 0.790548 -1.917965 18 5 0 3.155749 1.057513 -0.271722 19 1 0 3.648764 1.736863 -1.122118 20 1 0 3.078777 1.508080 0.830640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392653 0.000000 3 C 2.399542 1.388496 0.000000 4 C 2.776240 2.415818 1.394630 0.000000 5 C 2.430757 2.814251 2.425903 1.394128 0.000000 6 C 1.387915 2.408814 2.766677 2.394366 1.399875 7 H 2.141030 3.388658 3.852062 3.379399 2.149723 8 C 3.798394 4.331913 3.845872 2.572665 1.519237 9 C 5.052600 5.271473 4.422027 3.033200 2.631395 10 H 5.830823 6.187912 5.423624 4.050863 3.474270 11 H 5.020920 5.027650 4.051861 2.757353 2.740911 12 H 4.003421 4.745719 4.463899 3.314182 2.122253 13 H 3.858837 3.387920 2.140317 1.082774 2.152001 14 H 3.384941 2.146931 1.083872 2.146779 3.401452 15 H 2.153584 1.083444 2.150336 3.399144 3.897683 16 H 1.083867 2.151847 3.385011 3.860060 3.407545 17 H 4.133226 4.790211 4.417910 3.223364 2.137463 18 B 5.742891 5.817851 4.845104 3.519548 3.393121 19 H 6.460665 6.690899 5.835070 4.525823 4.176335 20 H 5.871937 5.677677 4.548334 3.392853 3.709782 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503849 2.673737 0.000000 9 C 3.896601 4.208309 1.562692 0.000000 10 H 4.584137 4.686644 2.151929 1.094374 0.000000 11 H 4.047985 4.538915 2.181576 1.092296 1.762903 12 H 2.665617 2.507173 1.093233 2.168245 2.289658 13 H 3.383752 4.285020 2.805197 2.670488 3.727802 14 H 3.850511 4.935908 4.716875 5.035648 6.064925 15 H 3.392373 4.284126 5.415168 6.327418 7.252264 16 H 2.143763 2.459386 4.647514 6.002071 6.705396 17 H 2.825537 2.774106 1.097192 2.193589 2.639211 18 B 4.680292 5.055567 2.535465 1.559648 2.189030 19 H 5.311043 5.495878 3.104928 2.381481 2.601094 20 H 5.029871 5.601913 3.305317 2.424009 3.227839 11 12 13 14 15 11 H 0.000000 12 H 2.659125 0.000000 13 H 2.237297 3.653176 0.000000 14 H 4.530400 5.391766 2.453144 0.000000 15 H 6.026729 5.802974 4.281428 2.479171 0.000000 16 H 6.018337 4.701318 4.942694 4.285521 2.484379 17 H 3.068108 1.735681 3.477453 5.306150 5.852879 18 B 2.245354 3.416902 2.939334 5.307480 6.831886 19 H 3.277751 3.860961 4.063965 6.356377 7.715352 20 H 2.694395 4.297252 2.605325 4.791993 6.601441 16 17 18 19 20 16 H 0.000000 17 H 4.879624 0.000000 18 B 6.719364 2.586985 0.000000 19 H 7.358542 2.762802 1.194887 0.000000 20 H 6.899390 3.417932 1.193373 2.047070 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8692270 1.0181363 0.8537791 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6676507936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000046 -0.000048 -0.000007 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398392446 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19060424D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-02 6.06D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.34D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.49D-12 2.72D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.65D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000007907 0.000056081 0.000111751 2 6 0.000203225 0.000259873 0.000092930 3 6 0.000290063 0.000300573 -0.000110833 4 6 0.000180930 0.000087305 -0.000292213 5 6 -0.000027994 -0.000160347 -0.000269295 6 6 -0.000131468 -0.000148551 -0.000057180 7 1 -0.000024733 -0.000028466 -0.000002577 8 6 -0.000154024 -0.000776101 -0.000427487 9 6 -0.000194572 0.000426423 -0.000272106 10 1 0.000039183 0.000169967 -0.000064028 11 1 0.000053664 -0.000058420 -0.000096677 12 1 -0.000007716 -0.000139037 0.000046334 13 1 0.000022141 -0.000001277 -0.000036012 14 1 0.000038396 0.000038391 -0.000011305 15 1 0.000024736 0.000032814 0.000018995 16 1 -0.000007091 0.000004199 0.000022657 17 1 -0.000027004 -0.000119371 -0.000112510 18 5 -0.000262461 0.000092561 0.001150904 19 1 -0.000362949 0.000215319 0.000092832 20 1 0.000355582 -0.000251936 0.000215818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150904 RMS 0.000245742 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000596( 1) 3 C 2 -0.000188( 2) 1 -0.000390( 20) 4 C 3 -0.000953( 3) 2 -0.002552( 21) 1 0.005579( 38) 0 5 C 4 -0.000873( 4) 3 -0.002692( 22) 2 0.002641( 39) 0 6 C 1 0.000630( 5) 2 0.001578( 23) 3 0.003071( 40) 0 7 H 6 0.000002( 6) 1 -0.000051( 24) 2 -0.000051( 41) 0 8 C 5 -0.000661( 7) 6 0.002370( 25) 1 0.000218( 42) 0 9 C 8 -0.000375( 8) 5 -0.001551( 26) 6 -0.002581( 43) 0 10 H 9 -0.000004( 9) 8 -0.000087( 27) 5 0.000325( 44) 0 11 H 9 -0.000068( 10) 8 0.000153( 28) 5 0.000131( 45) 0 12 H 8 -0.000043( 11) 5 -0.000022( 29) 6 -0.000261( 46) 0 13 H 4 0.000001( 12) 5 -0.000086( 30) 6 -0.000003( 47) 0 14 H 3 -0.000011( 13) 4 -0.000078( 31) 5 0.000069( 48) 0 15 H 2 -0.000012( 14) 1 0.000059( 32) 6 -0.000058( 49) 0 16 H 1 -0.000005( 15) 2 -0.000047( 33) 3 0.000007( 50) 0 17 H 8 -0.000117( 16) 2 0.000175( 34) 3 -0.000347( 51) 0 18 B 9 -0.000016( 17) 2 -0.002351( 35) 3 0.003929( 52) 0 19 H 18 -0.000262( 18) 1 -0.000900( 36) 2 0.001322( 53) 0 20 H 18 0.000122( 19) 19 -0.000275( 37) 1 -0.000848( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005579309 RMS 0.001404538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 20 Point Number: 219 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.71406 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453551 -0.171527 -0.194672 2 6 0 -2.354792 -0.096789 1.192477 3 6 0 -1.099413 -0.015605 1.780122 4 6 0 0.051288 -0.014041 0.992123 5 6 0 -0.032338 -0.097865 -0.396977 6 6 0 -1.305398 -0.172393 -0.974424 7 1 0 -1.394322 -0.241029 -2.054020 8 6 0 1.174211 -0.130127 -1.319651 9 6 0 2.574680 -0.336693 -0.658439 10 1 0 3.214183 -0.807324 -1.411752 11 1 0 2.479740 -1.037220 0.174255 12 1 0 1.015616 -0.936356 -2.040796 13 1 0 1.018060 0.051235 1.475363 14 1 0 -1.008063 0.045825 2.858389 15 1 0 -3.247845 -0.102164 1.805893 16 1 0 -3.426285 -0.235059 -0.668508 17 1 0 1.177470 0.787775 -1.920597 18 5 0 3.155186 1.057685 -0.269285 19 1 0 3.640327 1.742068 -1.120203 20 1 0 3.087152 1.502310 0.836074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392667 0.000000 3 C 2.399544 1.388486 0.000000 4 C 2.776239 2.415825 1.394653 0.000000 5 C 2.430767 2.814278 2.425938 1.394137 0.000000 6 C 1.387901 2.408818 2.766683 2.394364 1.399887 7 H 2.141021 3.388665 3.852068 3.379393 2.149718 8 C 3.798414 4.331947 3.845916 2.572689 1.519253 9 C 5.052273 5.270971 4.421384 3.032485 2.630958 10 H 5.831700 6.188727 5.424204 4.051150 3.474621 11 H 5.022240 5.029303 4.053745 2.759200 2.742121 12 H 4.003531 4.745374 4.463244 3.313486 2.122125 13 H 3.858850 3.387929 2.140336 1.082788 2.152028 14 H 3.384946 2.146924 1.083872 2.146802 3.401484 15 H 2.153595 1.083444 2.150329 3.399157 3.897710 16 H 1.083867 2.151855 3.385008 3.860059 3.407555 17 H 4.133206 4.790674 4.418703 3.224149 2.137618 18 B 5.742340 5.816306 4.842895 3.517660 3.392921 19 H 6.453976 6.683662 5.828073 4.519628 4.170956 20 H 5.879077 5.683211 4.552210 3.397078 3.716475 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503883 2.673754 0.000000 9 C 3.896389 4.208298 1.562428 0.000000 10 H 4.584867 4.687378 2.151409 1.094504 0.000000 11 H 4.049033 4.539547 2.181508 1.092306 1.762860 12 H 2.666063 2.508277 1.093256 2.168223 2.290424 13 H 3.383774 4.285038 2.805241 2.669581 3.727668 14 H 3.850518 4.935914 4.716916 5.034923 6.065421 15 H 3.392373 4.284128 5.415199 6.326905 7.253157 16 H 2.143752 2.459381 4.647533 6.001834 6.706393 17 H 2.825208 2.773149 1.097129 2.193095 2.636563 18 B 4.680505 5.056675 2.537406 1.559718 2.187915 19 H 5.305338 5.491118 3.102679 2.381192 2.601153 20 H 5.037562 5.610301 3.312301 2.424485 3.225410 11 12 13 14 15 11 H 0.000000 12 H 2.657120 0.000000 13 H 2.239224 3.652221 0.000000 14 H 4.532365 5.390916 2.453154 0.000000 15 H 6.028416 5.802585 4.281440 2.479168 0.000000 16 H 6.019539 4.701646 4.942707 4.285522 2.484383 17 H 3.068375 1.735879 3.478570 5.307142 5.853386 18 B 2.245347 3.419389 2.936673 5.304606 6.830111 19 H 3.278265 3.861419 4.058591 6.349328 7.707797 20 H 2.693727 4.302875 2.606808 4.793943 6.606593 16 17 18 19 20 16 H 0.000000 17 H 4.879393 0.000000 18 B 6.719102 2.590569 0.000000 19 H 7.351875 2.759886 1.194907 0.000000 20 H 6.907031 3.428801 1.193372 2.047072 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8669086 1.0184904 0.8538720 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6673189241 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000047 -0.000048 -0.000007 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398428377 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18851583D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 6.04D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-04 4.54D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 5.32D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.48D-12 2.70D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.64D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008011 0.000059432 0.000112029 2 6 0.000205808 0.000264628 0.000093035 3 6 0.000293653 0.000303946 -0.000113215 4 6 0.000183165 0.000085889 -0.000297029 5 6 -0.000028279 -0.000165530 -0.000273905 6 6 -0.000133326 -0.000149967 -0.000058856 7 1 -0.000025061 -0.000028713 -0.000002686 8 6 -0.000155273 -0.000793129 -0.000432185 9 6 -0.000205238 0.000439817 -0.000267993 10 1 0.000040034 0.000174100 -0.000063839 11 1 0.000055291 -0.000058760 -0.000097792 12 1 -0.000007576 -0.000141495 0.000047321 13 1 0.000022413 -0.000001946 -0.000036447 14 1 0.000038880 0.000038770 -0.000011533 15 1 0.000025048 0.000033414 0.000019134 16 1 -0.000007190 0.000004685 0.000022847 17 1 -0.000027273 -0.000121627 -0.000113861 18 5 -0.000262023 0.000094515 0.001163746 19 1 -0.000377476 0.000221434 0.000095271 20 1 0.000372435 -0.000259462 0.000215958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163746 RMS 0.000249975 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000607( 1) 3 C 2 -0.000191( 2) 1 -0.000379( 20) 4 C 3 -0.000971( 3) 2 -0.002582( 21) 1 0.005649( 38) 0 5 C 4 -0.000891( 4) 3 -0.002733( 22) 2 0.002677( 39) 0 6 C 1 0.000643( 5) 2 0.001609( 23) 3 0.003128( 40) 0 7 H 6 0.000003( 6) 1 -0.000051( 24) 2 -0.000051( 41) 0 8 C 5 -0.000672( 7) 6 0.002415( 25) 1 0.000217( 42) 0 9 C 8 -0.000382( 8) 5 -0.001573( 26) 6 -0.002629( 43) 0 10 H 9 -0.000005( 9) 8 -0.000087( 27) 5 0.000332( 44) 0 11 H 9 -0.000069( 10) 8 0.000156( 28) 5 0.000132( 45) 0 12 H 8 -0.000044( 11) 5 -0.000022( 29) 6 -0.000265( 46) 0 13 H 4 0.000001( 12) 5 -0.000087( 30) 6 -0.000004( 47) 0 14 H 3 -0.000011( 13) 4 -0.000079( 31) 5 0.000069( 48) 0 15 H 2 -0.000012( 14) 1 0.000060( 32) 6 -0.000059( 49) 0 16 H 1 -0.000005( 15) 2 -0.000048( 33) 3 0.000008( 50) 0 17 H 8 -0.000120( 16) 2 0.000178( 34) 3 -0.000351( 51) 0 18 B 9 -0.000015( 17) 2 -0.002356( 35) 3 0.003964( 52) 0 19 H 18 -0.000272( 18) 1 -0.000947( 36) 2 0.001361( 53) 0 20 H 18 0.000120( 19) 19 -0.000298( 37) 1 -0.000876( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005648621 RMS 0.001424291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 20 Point Number: 220 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.75385 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453566 -0.171411 -0.194459 2 6 0 -2.354399 -0.096283 1.192654 3 6 0 -1.098853 -0.015026 1.779905 4 6 0 0.051637 -0.013880 0.991556 5 6 0 -0.032391 -0.098184 -0.397500 6 6 0 -1.305653 -0.172678 -0.974537 7 1 0 -1.394892 -0.241680 -2.054083 8 6 0 1.173915 -0.131645 -1.320472 9 6 0 2.574281 -0.335842 -0.658944 10 1 0 3.215122 -0.803378 -1.413239 11 1 0 2.480992 -1.038584 0.172082 12 1 0 1.015438 -0.939604 -2.039740 13 1 0 1.018570 0.051184 1.474535 14 1 0 -1.007180 0.046704 2.858128 15 1 0 -3.247277 -0.101403 1.806327 16 1 0 -3.426449 -0.234948 -0.667990 17 1 0 1.176851 0.785021 -1.923194 18 5 0 3.154638 1.057857 -0.266882 19 1 0 3.631771 1.747285 -1.118283 20 1 0 3.095705 1.496513 0.841380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392681 0.000000 3 C 2.399545 1.388475 0.000000 4 C 2.776237 2.415832 1.394677 0.000000 5 C 2.430777 2.814305 2.425974 1.394146 0.000000 6 C 1.387887 2.408822 2.766690 2.394363 1.399898 7 H 2.141012 3.388672 3.852074 3.379387 2.149713 8 C 3.798435 4.331981 3.845961 2.572712 1.519268 9 C 5.051933 5.270455 4.420726 3.031755 2.630509 10 H 5.832566 6.189525 5.424763 4.051417 3.474963 11 H 5.023566 5.030955 4.055621 2.761036 2.743333 12 H 4.003645 4.745036 4.462596 3.312798 2.122001 13 H 3.858862 3.387938 2.140354 1.082802 2.152056 14 H 3.384951 2.146916 1.083872 2.146825 3.401517 15 H 2.153607 1.083444 2.150322 3.399169 3.897737 16 H 1.083868 2.151863 3.385005 3.860058 3.407565 17 H 4.133185 4.791130 4.419485 3.224920 2.137770 18 B 5.741803 5.814790 4.840723 3.515807 3.392735 19 H 6.447183 6.676332 5.821000 4.513366 4.165497 20 H 5.886369 5.688939 4.556303 3.401497 3.723287 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 C 2.503919 2.673773 0.000000 9 C 3.896165 4.208279 1.562158 0.000000 10 H 4.585591 4.688114 2.150896 1.094636 0.000000 11 H 4.050087 4.540192 2.181446 1.092315 1.762813 12 H 2.666513 2.509381 1.093279 2.168206 2.291215 13 H 3.383797 4.285057 2.805285 2.668662 3.727513 14 H 3.850524 4.935920 4.716957 5.034183 6.065892 15 H 3.392372 4.284131 5.415231 6.326378 7.254031 16 H 2.143741 2.459375 4.647554 6.001585 6.707382 17 H 2.824883 2.772203 1.097068 2.192594 2.633935 18 B 4.680725 5.057777 2.539337 1.559784 2.186776 19 H 5.299535 5.486259 3.100373 2.380903 2.601246 20 H 5.045364 5.618761 3.319304 2.424950 3.222897 11 12 13 14 15 11 H 0.000000 12 H 2.655146 0.000000 13 H 2.241128 3.651273 0.000000 14 H 4.534318 5.390074 2.453164 0.000000 15 H 6.030102 5.802202 4.281451 2.479164 0.000000 16 H 6.020749 4.701978 4.942720 4.285522 2.484387 17 H 3.068631 1.736078 3.479674 5.308120 5.853886 18 B 2.245340 3.421849 2.934061 5.301778 6.828367 19 H 3.278780 3.861820 4.053182 6.342214 7.700149 20 H 2.693056 4.308483 2.608515 4.796132 6.611949 16 17 18 19 20 16 H 0.000000 17 H 4.879165 0.000000 18 B 6.718850 2.594118 0.000000 19 H 7.345099 2.756894 1.194927 0.000000 20 H 6.914813 3.439634 1.193372 2.047079 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8646145 1.0188407 0.8539641 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6670685645 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000048 -0.000047 -0.000007 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398465230 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18618206D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 6.03D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 5.30D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.47D-12 2.69D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.64D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008136 0.000062729 0.000112316 2 6 0.000208421 0.000269420 0.000093140 3 6 0.000297293 0.000307405 -0.000115648 4 6 0.000185401 0.000084474 -0.000301954 5 6 -0.000028598 -0.000170833 -0.000278625 6 6 -0.000135242 -0.000151496 -0.000060574 7 1 -0.000025398 -0.000028973 -0.000002797 8 6 -0.000156512 -0.000810184 -0.000436912 9 6 -0.000216379 0.000453482 -0.000263615 10 1 0.000040914 0.000178305 -0.000063585 11 1 0.000056929 -0.000059089 -0.000098910 12 1 -0.000007429 -0.000143935 0.000048288 13 1 0.000022685 -0.000002624 -0.000036890 14 1 0.000039372 0.000039161 -0.000011765 15 1 0.000025365 0.000034020 0.000019276 16 1 -0.000007293 0.000005164 0.000023041 17 1 -0.000027541 -0.000123870 -0.000115189 18 5 -0.000261296 0.000096337 0.001176629 19 1 -0.000392244 0.000227610 0.000098002 20 1 0.000389688 -0.000267105 0.000215772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176629 RMS 0.000254279 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000618( 1) 3 C 2 -0.000193( 2) 1 -0.000367( 20) 4 C 3 -0.000989( 3) 2 -0.002611( 21) 1 0.005718( 38) 0 5 C 4 -0.000910( 4) 3 -0.002776( 22) 2 0.002714( 39) 0 6 C 1 0.000656( 5) 2 0.001640( 23) 3 0.003186( 40) 0 7 H 6 0.000003( 6) 1 -0.000052( 24) 2 -0.000052( 41) 0 8 C 5 -0.000682( 7) 6 0.002462( 25) 1 0.000215( 42) 0 9 C 8 -0.000389( 8) 5 -0.001595( 26) 6 -0.002677( 43) 0 10 H 9 -0.000007( 9) 8 -0.000086( 27) 5 0.000339( 44) 0 11 H 9 -0.000070( 10) 8 0.000160( 28) 5 0.000132( 45) 0 12 H 8 -0.000045( 11) 5 -0.000022( 29) 6 -0.000270( 46) 0 13 H 4 0.000001( 12) 5 -0.000089( 30) 6 -0.000005( 47) 0 14 H 3 -0.000011( 13) 4 -0.000080( 31) 5 0.000070( 48) 0 15 H 2 -0.000012( 14) 1 0.000060( 32) 6 -0.000060( 49) 0 16 H 1 -0.000005( 15) 2 -0.000048( 33) 3 0.000009( 50) 0 17 H 8 -0.000122( 16) 2 0.000181( 34) 3 -0.000355( 51) 0 18 B 9 -0.000015( 17) 2 -0.002358( 35) 3 0.004000( 52) 0 19 H 18 -0.000283( 18) 1 -0.000995( 36) 2 0.001401( 53) 0 20 H 18 0.000117( 19) 19 -0.000322( 37) 1 -0.000905( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005718030 RMS 0.001444251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Point Number: 221 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.79364 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453581 -0.171292 -0.194251 2 6 0 -2.354012 -0.095781 1.192826 3 6 0 -1.098301 -0.014454 1.779689 4 6 0 0.051982 -0.013725 0.990993 5 6 0 -0.032445 -0.098504 -0.398019 6 6 0 -1.305904 -0.172960 -0.974651 7 1 0 -1.395454 -0.242320 -2.054148 8 6 0 1.173625 -0.133157 -1.321282 9 6 0 2.573871 -0.334988 -0.659428 10 1 0 3.216057 -0.799437 -1.414682 11 1 0 2.482250 -1.039921 0.169938 12 1 0 1.015269 -0.942823 -2.038688 13 1 0 1.019073 0.051119 1.473718 14 1 0 -1.006308 0.047570 2.857868 15 1 0 -3.246716 -0.100648 1.806753 16 1 0 -3.426611 -0.234830 -0.667481 17 1 0 1.176242 0.782285 -1.925754 18 5 0 3.154105 1.058028 -0.264513 19 1 0 3.623101 1.752514 -1.116353 20 1 0 3.104431 1.490692 0.846554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392695 0.000000 3 C 2.399546 1.388464 0.000000 4 C 2.776235 2.415839 1.394701 0.000000 5 C 2.430786 2.814333 2.426010 1.394156 0.000000 6 C 1.387872 2.408826 2.766697 2.394361 1.399910 7 H 2.141003 3.388679 3.852081 3.379380 2.149707 8 C 3.798457 4.332015 3.846005 2.572734 1.519282 9 C 5.051580 5.269923 4.420054 3.031010 2.630045 10 H 5.833422 6.190306 5.425300 4.051664 3.475294 11 H 5.024896 5.032606 4.057489 2.762863 2.744545 12 H 4.003765 4.744704 4.461956 3.312116 2.121880 13 H 3.858875 3.387947 2.140371 1.082817 2.152086 14 H 3.384956 2.146909 1.083872 2.146848 3.401551 15 H 2.153618 1.083444 2.150314 3.399181 3.897764 16 H 1.083869 2.151871 3.385002 3.860057 3.407574 17 H 4.133162 4.791579 4.420254 3.225679 2.137917 18 B 5.741282 5.813301 4.838588 3.513989 3.392564 19 H 6.440292 6.668911 5.813851 4.507038 4.159962 20 H 5.893807 5.694857 4.560609 3.406108 3.730214 6 7 8 9 10 6 C 0.000000 7 H 1.085423 0.000000 8 C 2.503957 2.673794 0.000000 9 C 3.895930 4.208250 1.561882 0.000000 10 H 4.586309 4.688851 2.150391 1.094772 0.000000 11 H 4.051150 4.540849 2.181389 1.092325 1.762761 12 H 2.666966 2.510484 1.093302 2.168194 2.292032 13 H 3.383820 4.285077 2.805328 2.667730 3.727336 14 H 3.850531 4.935926 4.716997 5.033428 6.066339 15 H 3.392372 4.284133 5.415263 6.325836 7.254887 16 H 2.143730 2.459370 4.647576 6.001323 6.708363 17 H 2.824560 2.771268 1.097008 2.192087 2.631327 18 B 4.680952 5.058872 2.541256 1.559847 2.185613 19 H 5.293639 5.481306 3.098013 2.380615 2.601373 20 H 5.053274 5.627288 3.326320 2.425403 3.220301 11 12 13 14 15 11 H 0.000000 12 H 2.653204 0.000000 13 H 2.243010 3.650333 0.000000 14 H 4.536259 5.389241 2.453172 0.000000 15 H 6.031786 5.801827 4.281461 2.479161 0.000000 16 H 6.021967 4.702315 4.942733 4.285522 2.484392 17 H 3.068878 1.736279 3.480763 5.309083 5.854378 18 B 2.245334 3.424285 2.931497 5.298993 6.826653 19 H 3.279295 3.862167 4.047736 6.335036 7.692408 20 H 2.692382 4.314072 2.610445 4.798558 6.617508 16 17 18 19 20 16 H 0.000000 17 H 4.878938 0.000000 18 B 6.718608 2.597633 0.000000 19 H 7.338219 2.753832 1.194947 0.000000 20 H 6.922733 3.450426 1.193371 2.047088 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8623453 1.0191871 0.8540552 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6669060569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000048 -0.000046 -0.000007 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398503026 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18711335D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 6.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 5.28D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.46D-12 2.70D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.63D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008283 0.000065974 0.000112610 2 6 0.000211059 0.000274247 0.000093243 3 6 0.000300976 0.000310941 -0.000118131 4 6 0.000187634 0.000083049 -0.000306982 5 6 -0.000028950 -0.000176255 -0.000283445 6 6 -0.000137212 -0.000153136 -0.000062331 7 1 -0.000025743 -0.000029244 -0.000002912 8 6 -0.000157733 -0.000827233 -0.000441651 9 6 -0.000227985 0.000467404 -0.000258963 10 1 0.000041824 0.000182578 -0.000063262 11 1 0.000058578 -0.000059406 -0.000100028 12 1 -0.000007273 -0.000146351 0.000049233 13 1 0.000022956 -0.000003311 -0.000037339 14 1 0.000039872 0.000039564 -0.000012003 15 1 0.000025686 0.000034631 0.000019421 16 1 -0.000007399 0.000005637 0.000023239 17 1 -0.000027808 -0.000126094 -0.000116491 18 5 -0.000260282 0.000098022 0.001189516 19 1 -0.000407235 0.000233836 0.000101038 20 1 0.000407317 -0.000274853 0.000215238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189516 RMS 0.000258647 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000630( 1) 3 C 2 -0.000196( 2) 1 -0.000353( 20) 4 C 3 -0.001007( 3) 2 -0.002641( 21) 1 0.005787( 38) 0 5 C 4 -0.000929( 4) 3 -0.002819( 22) 2 0.002750( 39) 0 6 C 1 0.000670( 5) 2 0.001672( 23) 3 0.003245( 40) 0 7 H 6 0.000003( 6) 1 -0.000053( 24) 2 -0.000052( 41) 0 8 C 5 -0.000693( 7) 6 0.002510( 25) 1 0.000214( 42) 0 9 C 8 -0.000396( 8) 5 -0.001619( 26) 6 -0.002725( 43) 0 10 H 9 -0.000008( 9) 8 -0.000086( 27) 5 0.000347( 44) 0 11 H 9 -0.000071( 10) 8 0.000164( 28) 5 0.000133( 45) 0 12 H 8 -0.000046( 11) 5 -0.000022( 29) 6 -0.000274( 46) 0 13 H 4 0.000001( 12) 5 -0.000090( 30) 6 -0.000006( 47) 0 14 H 3 -0.000012( 13) 4 -0.000081( 31) 5 0.000071( 48) 0 15 H 2 -0.000012( 14) 1 0.000061( 32) 6 -0.000061( 49) 0 16 H 1 -0.000005( 15) 2 -0.000049( 33) 3 0.000010( 50) 0 17 H 8 -0.000124( 16) 2 0.000183( 34) 3 -0.000359( 51) 0 18 B 9 -0.000015( 17) 2 -0.002360( 35) 3 0.004036( 52) 0 19 H 18 -0.000293( 18) 1 -0.001043( 36) 2 0.001441( 53) 0 20 H 18 0.000114( 19) 19 -0.000346( 37) 1 -0.000934( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005787370 RMS 0.001464382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Point Number: 222 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.83343 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453597 -0.171170 -0.194048 2 6 0 -2.353629 -0.095282 1.192994 3 6 0 -1.097755 -0.013891 1.779474 4 6 0 0.052322 -0.013577 0.990435 5 6 0 -0.032497 -0.098827 -0.398534 6 6 0 -1.306153 -0.173237 -0.974765 7 1 0 -1.396011 -0.242951 -2.054213 8 6 0 1.173339 -0.134662 -1.322080 9 6 0 2.573449 -0.334129 -0.659891 10 1 0 3.216988 -0.795501 -1.416081 11 1 0 2.483511 -1.041231 0.167822 12 1 0 1.015107 -0.946014 -2.037642 13 1 0 1.019570 0.051040 1.472911 14 1 0 -1.005448 0.048423 2.857609 15 1 0 -3.246163 -0.099899 1.807172 16 1 0 -3.426772 -0.234704 -0.666981 17 1 0 1.175643 0.779569 -1.928277 18 5 0 3.153588 1.058197 -0.262178 19 1 0 3.614321 1.757751 -1.114406 20 1 0 3.113326 1.484847 0.851592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392709 0.000000 3 C 2.399548 1.388453 0.000000 4 C 2.776232 2.415845 1.394726 0.000000 5 C 2.430796 2.814361 2.426047 1.394166 0.000000 6 C 1.387858 2.408830 2.766704 2.394360 1.399921 7 H 2.140994 3.388686 3.852088 3.379373 2.149701 8 C 3.798480 4.332050 3.846049 2.572755 1.519297 9 C 5.051213 5.269377 4.419366 3.030250 2.629569 10 H 5.834268 6.191070 5.425817 4.051893 3.475616 11 H 5.026230 5.034255 4.059349 2.764678 2.745757 12 H 4.003889 4.744379 4.461324 3.311442 2.121763 13 H 3.858887 3.387954 2.140388 1.082832 2.152118 14 H 3.384962 2.146902 1.083872 2.146872 3.401585 15 H 2.153630 1.083444 2.150307 3.399193 3.897792 16 H 1.083869 2.151878 3.384999 3.860055 3.407584 17 H 4.133139 4.792020 4.421010 3.226424 2.138059 18 B 5.740775 5.811839 4.836489 3.512205 3.392408 19 H 6.433306 6.661401 5.806627 4.500644 4.154352 20 H 5.901388 5.700962 4.565127 3.410908 3.737251 6 7 8 9 10 6 C 0.000000 7 H 1.085423 0.000000 8 C 2.503996 2.673818 0.000000 9 C 3.895683 4.208213 1.561599 0.000000 10 H 4.587022 4.689592 2.149894 1.094910 0.000000 11 H 4.052218 4.541517 2.181336 1.092333 1.762703 12 H 2.667422 2.511585 1.093325 2.168186 2.292874 13 H 3.383844 4.285098 2.805371 2.666785 3.727137 14 H 3.850538 4.935933 4.717036 5.032659 6.066761 15 H 3.392372 4.284136 5.415295 6.325278 7.255724 16 H 2.143719 2.459364 4.647600 6.001049 6.709336 17 H 2.824241 2.770344 1.096949 2.191572 2.628741 18 B 4.681185 5.059962 2.543165 1.559906 2.184424 19 H 5.287654 5.476264 3.095602 2.380328 2.601534 20 H 5.061286 5.635877 3.333348 2.425844 3.217619 11 12 13 14 15 11 H 0.000000 12 H 2.651292 0.000000 13 H 2.244869 3.649400 0.000000 14 H 4.538186 5.388416 2.453179 0.000000 15 H 6.033468 5.801459 4.281470 2.479157 0.000000 16 H 6.023191 4.702655 4.942746 4.285523 2.484396 17 H 3.069115 1.736482 3.481838 5.310031 5.854862 18 B 2.245329 3.426694 2.928981 5.296252 6.824969 19 H 3.279809 3.862464 4.042253 6.327793 7.684577 20 H 2.691705 4.319639 2.612595 4.801220 6.623266 16 17 18 19 20 16 H 0.000000 17 H 4.878713 0.000000 18 B 6.718377 2.601112 0.000000 19 H 7.331239 2.750705 1.194967 0.000000 20 H 6.930786 3.461171 1.193371 2.047101 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8601016 1.0195299 0.8541454 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6668377528 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000049 -0.000046 -0.000007 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398541781 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18702680D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 6.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 5.25D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.45D-12 2.72D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.63D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008450 0.000069165 0.000112910 2 6 0.000213717 0.000279108 0.000093343 3 6 0.000304697 0.000314547 -0.000120662 4 6 0.000189859 0.000081604 -0.000312104 5 6 -0.000029336 -0.000181799 -0.000288360 6 6 -0.000139232 -0.000154886 -0.000064127 7 1 -0.000026095 -0.000029528 -0.000003029 8 6 -0.000158928 -0.000844243 -0.000446387 9 6 -0.000240042 0.000481567 -0.000254027 10 1 0.000042765 0.000186911 -0.000062867 11 1 0.000060235 -0.000059708 -0.000101144 12 1 -0.000007108 -0.000148739 0.000050153 13 1 0.000023226 -0.000004010 -0.000037794 14 1 0.000040378 0.000039979 -0.000012245 15 1 0.000026011 0.000035248 0.000019567 16 1 -0.000007508 0.000006105 0.000023441 17 1 -0.000028073 -0.000128295 -0.000117762 18 5 -0.000258985 0.000099566 0.001202371 19 1 -0.000422430 0.000240101 0.000104390 20 1 0.000425300 -0.000282693 0.000214334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202371 RMS 0.000263073 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000643( 1) 3 C 2 -0.000198( 2) 1 -0.000338( 20) 4 C 3 -0.001026( 3) 2 -0.002670( 21) 1 0.005856( 38) 0 5 C 4 -0.000949( 4) 3 -0.002862( 22) 2 0.002787( 39) 0 6 C 1 0.000685( 5) 2 0.001705( 23) 3 0.003304( 40) 0 7 H 6 0.000003( 6) 1 -0.000053( 24) 2 -0.000053( 41) 0 8 C 5 -0.000704( 7) 6 0.002559( 25) 1 0.000212( 42) 0 9 C 8 -0.000403( 8) 5 -0.001643( 26) 6 -0.002773( 43) 0 10 H 9 -0.000009( 9) 8 -0.000085( 27) 5 0.000354( 44) 0 11 H 9 -0.000072( 10) 8 0.000167( 28) 5 0.000133( 45) 0 12 H 8 -0.000047( 11) 5 -0.000021( 29) 6 -0.000279( 46) 0 13 H 4 0.000001( 12) 5 -0.000091( 30) 6 -0.000008( 47) 0 14 H 3 -0.000012( 13) 4 -0.000083( 31) 5 0.000071( 48) 0 15 H 2 -0.000013( 14) 1 0.000061( 32) 6 -0.000062( 49) 0 16 H 1 -0.000005( 15) 2 -0.000049( 33) 3 0.000011( 50) 0 17 H 8 -0.000126( 16) 2 0.000186( 34) 3 -0.000362( 51) 0 18 B 9 -0.000016( 17) 2 -0.002360( 35) 3 0.004072( 52) 0 19 H 18 -0.000305( 18) 1 -0.001092( 36) 2 0.001481( 53) 0 20 H 18 0.000111( 19) 19 -0.000371( 37) 1 -0.000964( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005856470 RMS 0.001484646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Point Number: 223 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.87322 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453612 -0.171046 -0.193849 2 6 0 -2.353251 -0.094788 1.193158 3 6 0 -1.097216 -0.013335 1.779259 4 6 0 0.052658 -0.013434 0.989882 5 6 0 -0.032549 -0.099151 -0.399045 6 6 0 -1.306400 -0.173511 -0.974879 7 1 0 -1.396561 -0.243572 -2.054279 8 6 0 1.173058 -0.136160 -1.322867 9 6 0 2.573017 -0.333266 -0.660334 10 1 0 3.217915 -0.791569 -1.417437 11 1 0 2.484777 -1.042515 0.165735 12 1 0 1.014953 -0.949176 -2.036602 13 1 0 1.020060 0.050949 1.472114 14 1 0 -1.004597 0.049264 2.857351 15 1 0 -3.245616 -0.099155 1.807583 16 1 0 -3.426931 -0.234571 -0.666489 17 1 0 1.175053 0.776873 -1.930765 18 5 0 3.153085 1.058364 -0.259876 19 1 0 3.605437 1.762996 -1.112439 20 1 0 3.122386 1.478980 0.856491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392723 0.000000 3 C 2.399549 1.388443 0.000000 4 C 2.776229 2.415851 1.394750 0.000000 5 C 2.430806 2.814389 2.426085 1.394176 0.000000 6 C 1.387843 2.408834 2.766711 2.394358 1.399932 7 H 2.140985 3.388693 3.852095 3.379366 2.149694 8 C 3.798504 4.332084 3.846092 2.572775 1.519311 9 C 5.050833 5.268816 4.418663 3.029474 2.629079 10 H 5.835103 6.191818 5.426313 4.052102 3.475929 11 H 5.027568 5.035901 4.061200 2.766483 2.746969 12 H 4.004018 4.744062 4.460701 3.310775 2.121649 13 H 3.858900 3.387961 2.140404 1.082848 2.152151 14 H 3.384967 2.146895 1.083872 2.146895 3.401620 15 H 2.153641 1.083444 2.150299 3.399204 3.897820 16 H 1.083870 2.151886 3.384996 3.860052 3.407593 17 H 4.133114 4.792454 4.421755 3.227156 2.138197 18 B 5.740284 5.810405 4.834426 3.510455 3.392267 19 H 6.426227 6.653804 5.799329 4.494185 4.148671 20 H 5.909107 5.707249 4.569852 3.415893 3.744394 6 7 8 9 10 6 C 0.000000 7 H 1.085423 0.000000 8 C 2.504037 2.673844 0.000000 9 C 3.895425 4.208168 1.561309 0.000000 10 H 4.587731 4.690336 2.149406 1.095053 0.000000 11 H 4.053293 4.542197 2.181289 1.092341 1.762639 12 H 2.667881 2.512685 1.093348 2.168184 2.293741 13 H 3.383869 4.285119 2.805413 2.665827 3.726917 14 H 3.850546 4.935940 4.717074 5.031874 6.067159 15 H 3.392372 4.284139 5.415327 6.324706 7.256543 16 H 2.143708 2.459359 4.647625 6.000763 6.710302 17 H 2.823925 2.769433 1.096892 2.191052 2.626177 18 B 4.681426 5.061047 2.545063 1.559962 2.183209 19 H 5.281583 5.471139 3.093144 2.380043 2.601730 20 H 5.069397 5.644523 3.340383 2.426273 3.214851 11 12 13 14 15 11 H 0.000000 12 H 2.649411 0.000000 13 H 2.246706 3.648474 0.000000 14 H 4.540100 5.387601 2.453185 0.000000 15 H 6.035146 5.801098 4.281478 2.479154 0.000000 16 H 6.024422 4.702999 4.942759 4.285523 2.484400 17 H 3.069342 1.736686 3.482898 5.310964 5.855338 18 B 2.245323 3.429079 2.926512 5.293554 6.823314 19 H 3.280320 3.862714 4.036731 6.320485 7.676657 20 H 2.691027 4.325182 2.614965 4.804115 6.629218 16 17 18 19 20 16 H 0.000000 17 H 4.878490 0.000000 18 B 6.718156 2.604557 0.000000 19 H 7.324162 2.747520 1.194986 0.000000 20 H 6.938968 3.471866 1.193372 2.047117 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8578838 1.0198688 0.8542346 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6668699832 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000050 -0.000045 -0.000006 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398581512 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18555945D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-02 5.98D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 5.22D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.44D-12 2.74D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.62D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008638 0.000072304 0.000113214 2 6 0.000216389 0.000284001 0.000093436 3 6 0.000308449 0.000318212 -0.000123236 4 6 0.000192069 0.000080128 -0.000317311 5 6 -0.000029756 -0.000187465 -0.000293361 6 6 -0.000141298 -0.000156745 -0.000065960 7 1 -0.000026454 -0.000029822 -0.000003149 8 6 -0.000160088 -0.000861178 -0.000451104 9 6 -0.000252535 0.000495950 -0.000248801 10 1 0.000043738 0.000191300 -0.000062395 11 1 0.000061899 -0.000059994 -0.000102254 12 1 -0.000006930 -0.000151092 0.000051045 13 1 0.000023493 -0.000004719 -0.000038254 14 1 0.000040890 0.000040403 -0.000012492 15 1 0.000026338 0.000035871 0.000019715 16 1 -0.000007620 0.000006567 0.000023646 17 1 -0.000028337 -0.000130467 -0.000118998 18 5 -0.000257412 0.000100965 0.001215155 19 1 -0.000437804 0.000246391 0.000108068 20 1 0.000443608 -0.000290611 0.000213036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215155 RMS 0.000267548 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000655( 1) 3 C 2 -0.000201( 2) 1 -0.000322( 20) 4 C 3 -0.001046( 3) 2 -0.002699( 21) 1 0.005925( 38) 0 5 C 4 -0.000970( 4) 3 -0.002906( 22) 2 0.002823( 39) 0 6 C 1 0.000699( 5) 2 0.001739( 23) 3 0.003363( 40) 0 7 H 6 0.000003( 6) 1 -0.000054( 24) 2 -0.000053( 41) 0 8 C 5 -0.000714( 7) 6 0.002610( 25) 1 0.000211( 42) 0 9 C 8 -0.000409( 8) 5 -0.001667( 26) 6 -0.002821( 43) 0 10 H 9 -0.000011( 9) 8 -0.000084( 27) 5 0.000362( 44) 0 11 H 9 -0.000072( 10) 8 0.000171( 28) 5 0.000134( 45) 0 12 H 8 -0.000048( 11) 5 -0.000021( 29) 6 -0.000283( 46) 0 13 H 4 0.000001( 12) 5 -0.000092( 30) 6 -0.000009( 47) 0 14 H 3 -0.000012( 13) 4 -0.000084( 31) 5 0.000072( 48) 0 15 H 2 -0.000013( 14) 1 0.000062( 32) 6 -0.000064( 49) 0 16 H 1 -0.000005( 15) 2 -0.000050( 33) 3 0.000012( 50) 0 17 H 8 -0.000128( 16) 2 0.000188( 34) 3 -0.000366( 51) 0 18 B 9 -0.000016( 17) 2 -0.002358( 35) 3 0.004107( 52) 0 19 H 18 -0.000316( 18) 1 -0.001142( 36) 2 0.001521( 53) 0 20 H 18 0.000108( 19) 19 -0.000397( 37) 1 -0.000993( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005925156 RMS 0.001505006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Point Number: 224 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.91301 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453627 -0.170919 -0.193655 2 6 0 -2.352878 -0.094297 1.193318 3 6 0 -1.096684 -0.012786 1.779046 4 6 0 0.052989 -0.013298 0.989334 5 6 0 -0.032601 -0.099478 -0.399552 6 6 0 -1.306644 -0.173781 -0.974994 7 1 0 -1.397105 -0.244184 -2.054346 8 6 0 1.172782 -0.137650 -1.323643 9 6 0 2.572573 -0.332400 -0.660757 10 1 0 3.218840 -0.787643 -1.418748 11 1 0 2.486046 -1.043773 0.163675 12 1 0 1.014806 -0.952307 -2.035569 13 1 0 1.020543 0.050845 1.471328 14 1 0 -1.003757 0.050093 2.857095 15 1 0 -3.245075 -0.098416 1.807988 16 1 0 -3.427088 -0.234432 -0.666004 17 1 0 1.174471 0.774198 -1.933216 18 5 0 3.152598 1.058530 -0.257607 19 1 0 3.596453 1.768246 -1.110445 20 1 0 3.131605 1.473093 0.861247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392737 0.000000 3 C 2.399551 1.388432 0.000000 4 C 2.776226 2.415857 1.394774 0.000000 5 C 2.430816 2.814418 2.426124 1.394186 0.000000 6 C 1.387829 2.408838 2.766719 2.394356 1.399943 7 H 2.140976 3.388701 3.852102 3.379359 2.149687 8 C 3.798529 4.332119 3.846134 2.572793 1.519326 9 C 5.050440 5.268240 4.417945 3.028684 2.628576 10 H 5.835930 6.192549 5.426789 4.052293 3.476233 11 H 5.028909 5.037544 4.063042 2.768277 2.748181 12 H 4.004153 4.743753 4.460087 3.310115 2.121539 13 H 3.858912 3.387968 2.140418 1.082863 2.152185 14 H 3.384973 2.146888 1.083872 2.146919 3.401656 15 H 2.153653 1.083444 2.150292 3.399216 3.897849 16 H 1.083870 2.151893 3.384993 3.860049 3.407602 17 H 4.133088 4.792880 4.422486 3.227874 2.138331 18 B 5.739807 5.808998 4.832398 3.508739 3.392141 19 H 6.419060 6.646122 5.791957 4.487662 4.142921 20 H 5.916959 5.713715 4.574781 3.421059 3.751639 6 7 8 9 10 6 C 0.000000 7 H 1.085422 0.000000 8 C 2.504080 2.673873 0.000000 9 C 3.895154 4.208113 1.561013 0.000000 10 H 4.588436 4.691085 2.148927 1.095198 0.000000 11 H 4.054373 4.542886 2.181246 1.092349 1.762570 12 H 2.668342 2.513783 1.093371 2.168186 2.294635 13 H 3.383895 4.285142 2.805454 2.664856 3.726676 14 H 3.850553 4.935947 4.717112 5.031075 6.067533 15 H 3.392371 4.284141 5.415360 6.324119 7.257345 16 H 2.143697 2.459354 4.647652 6.000463 6.711261 17 H 2.823612 2.768534 1.096836 2.190525 2.623637 18 B 4.681674 5.062127 2.546949 1.560014 2.181969 19 H 5.275431 5.465935 3.090643 2.379761 2.601962 20 H 5.077601 5.653224 3.347421 2.426688 3.211995 11 12 13 14 15 11 H 0.000000 12 H 2.647562 0.000000 13 H 2.248520 3.647557 0.000000 14 H 4.542002 5.386795 2.453190 0.000000 15 H 6.036821 5.800745 4.281485 2.479151 0.000000 16 H 6.025658 4.703347 4.942772 4.285524 2.484404 17 H 3.069560 1.736891 3.483942 5.311881 5.855805 18 B 2.245316 3.431438 2.924090 5.290897 6.821688 19 H 3.280828 3.862922 4.031170 6.313110 7.668650 20 H 2.690347 4.330698 2.617551 4.807240 6.635361 16 17 18 19 20 16 H 0.000000 17 H 4.878269 0.000000 18 B 6.717946 2.607968 0.000000 19 H 7.316993 2.744281 1.195006 0.000000 20 H 6.947273 3.482506 1.193372 2.047137 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8556925 1.0202040 0.8543230 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6670090315 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000050 -0.000044 -0.000006 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398622234 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18259439D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-02 5.97D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 5.19D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.43D-12 2.76D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.61D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000008847 0.000075389 0.000113519 2 6 0.000219071 0.000288925 0.000093520 3 6 0.000312223 0.000321927 -0.000125851 4 6 0.000194259 0.000078609 -0.000322597 5 6 -0.000030208 -0.000193252 -0.000298438 6 6 -0.000143406 -0.000158711 -0.000067827 7 1 -0.000026820 -0.000030126 -0.000003271 8 6 -0.000161204 -0.000878003 -0.000455783 9 6 -0.000265446 0.000510535 -0.000243278 10 1 0.000044743 0.000195738 -0.000061843 11 1 0.000063568 -0.000060260 -0.000103355 12 1 -0.000006739 -0.000153404 0.000051908 13 1 0.000023757 -0.000005439 -0.000038718 14 1 0.000041406 0.000040836 -0.000012742 15 1 0.000026667 0.000036501 0.000019864 16 1 -0.000007735 0.000007023 0.000023854 17 1 -0.000028599 -0.000132606 -0.000120196 18 5 -0.000255569 0.000102216 0.001227828 19 1 -0.000453334 0.000252695 0.000112081 20 1 0.000462212 -0.000298592 0.000211326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227828 RMS 0.000272063 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000669( 1) 3 C 2 -0.000203( 2) 1 -0.000304( 20) 4 C 3 -0.001066( 3) 2 -0.002728( 21) 1 0.005993( 38) 0 5 C 4 -0.000991( 4) 3 -0.002951( 22) 2 0.002859( 39) 0 6 C 1 0.000714( 5) 2 0.001774( 23) 3 0.003421( 40) 0 7 H 6 0.000003( 6) 1 -0.000055( 24) 2 -0.000054( 41) 0 8 C 5 -0.000725( 7) 6 0.002662( 25) 1 0.000210( 42) 0 9 C 8 -0.000416( 8) 5 -0.001693( 26) 6 -0.002870( 43) 0 10 H 9 -0.000012( 9) 8 -0.000083( 27) 5 0.000370( 44) 0 11 H 9 -0.000073( 10) 8 0.000175( 28) 5 0.000134( 45) 0 12 H 8 -0.000049( 11) 5 -0.000021( 29) 6 -0.000288( 46) 0 13 H 4 0.000001( 12) 5 -0.000093( 30) 6 -0.000010( 47) 0 14 H 3 -0.000012( 13) 4 -0.000085( 31) 5 0.000073( 48) 0 15 H 2 -0.000013( 14) 1 0.000063( 32) 6 -0.000065( 49) 0 16 H 1 -0.000005( 15) 2 -0.000050( 33) 3 0.000012( 50) 0 17 H 8 -0.000130( 16) 2 0.000190( 34) 3 -0.000370( 51) 0 18 B 9 -0.000017( 17) 2 -0.002355( 35) 3 0.004143( 52) 0 19 H 18 -0.000328( 18) 1 -0.001191( 36) 2 0.001562( 53) 0 20 H 18 0.000104( 19) 19 -0.000424( 37) 1 -0.001023( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005993252 RMS 0.001525421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Point Number: 225 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.95280 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453642 -0.170791 -0.193465 2 6 0 -2.352509 -0.093809 1.193475 3 6 0 -1.096159 -0.012244 1.778833 4 6 0 0.053316 -0.013168 0.988789 5 6 0 -0.032652 -0.099806 -0.400055 6 6 0 -1.306885 -0.174049 -0.975109 7 1 0 -1.397643 -0.244788 -2.054414 8 6 0 1.172511 -0.139133 -1.324409 9 6 0 2.572118 -0.331529 -0.661160 10 1 0 3.219763 -0.783721 -1.420016 11 1 0 2.487318 -1.045005 0.161642 12 1 0 1.014667 -0.955409 -2.034543 13 1 0 1.021020 0.050730 1.470551 14 1 0 -1.002927 0.050911 2.856839 15 1 0 -3.244541 -0.097683 1.808386 16 1 0 -3.427244 -0.234288 -0.665527 17 1 0 1.173899 0.771545 -1.935632 18 5 0 3.152125 1.058693 -0.255369 19 1 0 3.587374 1.773499 -1.108420 20 1 0 3.140980 1.467187 0.865856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392751 0.000000 3 C 2.399553 1.388421 0.000000 4 C 2.776222 2.415863 1.394798 0.000000 5 C 2.430825 2.814447 2.426163 1.394197 0.000000 6 C 1.387814 2.408843 2.766727 2.394353 1.399953 7 H 2.140968 3.388709 3.852110 3.379351 2.149680 8 C 3.798555 4.332154 3.846176 2.572810 1.519340 9 C 5.050033 5.267650 4.417212 3.027879 2.628060 10 H 5.836748 6.193265 5.427245 4.052466 3.476530 11 H 5.030252 5.039184 4.064874 2.770059 2.749391 12 H 4.004293 4.743451 4.459481 3.309464 2.121434 13 H 3.858924 3.387973 2.140432 1.082880 2.152221 14 H 3.384978 2.146881 1.083872 2.146943 3.401693 15 H 2.153665 1.083444 2.150284 3.399227 3.897878 16 H 1.083871 2.151901 3.384990 3.860046 3.407612 17 H 4.133061 4.793297 4.423204 3.228579 2.138460 18 B 5.739345 5.807617 4.830404 3.507055 3.392029 19 H 6.411807 6.638356 5.784512 4.481075 4.137105 20 H 5.924941 5.720355 4.579911 3.426402 3.758981 6 7 8 9 10 6 C 0.000000 7 H 1.085422 0.000000 8 C 2.504124 2.673904 0.000000 9 C 3.894872 4.208050 1.560710 0.000000 10 H 4.589138 4.691838 2.148458 1.095346 0.000000 11 H 4.055459 4.543586 2.181208 1.092356 1.762495 12 H 2.668807 2.514879 1.093395 2.168193 2.295554 13 H 3.383921 4.285165 2.805494 2.663873 3.726413 14 H 3.850561 4.935954 4.717148 5.030261 6.067883 15 H 3.392371 4.284145 5.415392 6.323517 7.258130 16 H 2.143686 2.459349 4.647680 6.000152 6.712215 17 H 2.823304 2.767647 1.096782 2.189993 2.621120 18 B 4.681928 5.063202 2.548824 1.560062 2.180703 19 H 5.269201 5.460657 3.088101 2.379481 2.602230 20 H 5.085893 5.661972 3.354459 2.427089 3.209051 11 12 13 14 15 11 H 0.000000 12 H 2.645743 0.000000 13 H 2.250312 3.646647 0.000000 14 H 4.543889 5.385999 2.453193 0.000000 15 H 6.038493 5.800400 4.281492 2.479147 0.000000 16 H 6.026899 4.703700 4.942784 4.285524 2.484408 17 H 3.069769 1.737098 3.484972 5.312783 5.856265 18 B 2.245309 3.433772 2.921712 5.288282 6.820090 19 H 3.281333 3.863089 4.025568 6.305668 7.660557 20 H 2.689666 4.336184 2.620351 4.810594 6.641691 16 17 18 19 20 16 H 0.000000 17 H 4.878051 0.000000 18 B 6.717747 2.611344 0.000000 19 H 7.309735 2.740994 1.195025 0.000000 20 H 6.955697 3.493087 1.193373 2.047159 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8535281 1.0205354 0.8544106 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6672610993 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000051 -0.000044 -0.000006 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398663960 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17838306D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-02 5.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 5.15D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.42D-12 2.78D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.60D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009076 0.000078421 0.000113823 2 6 0.000221757 0.000293878 0.000093593 3 6 0.000316014 0.000325683 -0.000128505 4 6 0.000196423 0.000077038 -0.000327950 5 6 -0.000030693 -0.000199162 -0.000303584 6 6 -0.000145553 -0.000160784 -0.000069728 7 1 -0.000027191 -0.000030440 -0.000003396 8 6 -0.000162268 -0.000894681 -0.000460407 9 6 -0.000278755 0.000525300 -0.000237450 10 1 0.000045780 0.000200218 -0.000061206 11 1 0.000065239 -0.000060506 -0.000104444 12 1 -0.000006532 -0.000155671 0.000052740 13 1 0.000024018 -0.000006171 -0.000039186 14 1 0.000041926 0.000041276 -0.000012997 15 1 0.000026998 0.000037137 0.000020013 16 1 -0.000007853 0.000007475 0.000024063 17 1 -0.000028858 -0.000134706 -0.000121352 18 5 -0.000253466 0.000103316 0.001240351 19 1 -0.000468996 0.000259000 0.000116440 20 1 0.000481086 -0.000306622 0.000209183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240351 RMS 0.000276612 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000682( 1) 3 C 2 -0.000205( 2) 1 -0.000284( 20) 4 C 3 -0.001086( 3) 2 -0.002757( 21) 1 0.006061( 38) 0 5 C 4 -0.001013( 4) 3 -0.002996( 22) 2 0.002895( 39) 0 6 C 1 0.000730( 5) 2 0.001809( 23) 3 0.003480( 40) 0 7 H 6 0.000003( 6) 1 -0.000056( 24) 2 -0.000054( 41) 0 8 C 5 -0.000736( 7) 6 0.002714( 25) 1 0.000209( 42) 0 9 C 8 -0.000422( 8) 5 -0.001718( 26) 6 -0.002918( 43) 0 10 H 9 -0.000014( 9) 8 -0.000082( 27) 5 0.000377( 44) 0 11 H 9 -0.000074( 10) 8 0.000179( 28) 5 0.000135( 45) 0 12 H 8 -0.000050( 11) 5 -0.000021( 29) 6 -0.000292( 46) 0 13 H 4 0.000001( 12) 5 -0.000094( 30) 6 -0.000011( 47) 0 14 H 3 -0.000013( 13) 4 -0.000086( 31) 5 0.000074( 48) 0 15 H 2 -0.000013( 14) 1 0.000063( 32) 6 -0.000066( 49) 0 16 H 1 -0.000005( 15) 2 -0.000051( 33) 3 0.000013( 50) 0 17 H 8 -0.000132( 16) 2 0.000193( 34) 3 -0.000373( 51) 0 18 B 9 -0.000018( 17) 2 -0.002350( 35) 3 0.004178( 52) 0 19 H 18 -0.000340( 18) 1 -0.001241( 36) 2 0.001602( 53) 0 20 H 18 0.000099( 19) 19 -0.000451( 37) 1 -0.001053( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006060580 RMS 0.001545853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Point Number: 226 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 8.99259 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453657 -0.170660 -0.193278 2 6 0 -2.352145 -0.093325 1.193628 3 6 0 -1.095639 -0.011709 1.778621 4 6 0 0.053639 -0.013044 0.988249 5 6 0 -0.032702 -0.100136 -0.400555 6 6 0 -1.307125 -0.174313 -0.975224 7 1 0 -1.398175 -0.245383 -2.054483 8 6 0 1.172245 -0.140607 -1.325163 9 6 0 2.571652 -0.330655 -0.661543 10 1 0 3.220683 -0.779805 -1.421240 11 1 0 2.488592 -1.046212 0.159636 12 1 0 1.014535 -0.958480 -2.033525 13 1 0 1.021491 0.050602 1.469784 14 1 0 -1.002106 0.051719 2.856585 15 1 0 -3.244014 -0.096954 1.808777 16 1 0 -3.427398 -0.234138 -0.665057 17 1 0 1.173335 0.768914 -1.938012 18 5 0 3.151668 1.058854 -0.253163 19 1 0 3.578203 1.778753 -1.106359 20 1 0 3.150505 1.461264 0.870316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392765 0.000000 3 C 2.399554 1.388410 0.000000 4 C 2.776217 2.415868 1.394822 0.000000 5 C 2.430835 2.814477 2.426203 1.394209 0.000000 6 C 1.387800 2.408847 2.766736 2.394350 1.399964 7 H 2.140959 3.388717 3.852118 3.379344 2.149672 8 C 3.798583 4.332190 3.846217 2.572825 1.519354 9 C 5.049614 5.267045 4.416464 3.027058 2.627530 10 H 5.837558 6.193965 5.427681 4.052621 3.476818 11 H 5.031597 5.040820 4.066697 2.771829 2.750600 12 H 4.004438 4.743157 4.458886 3.308820 2.121332 13 H 3.858936 3.387978 2.140445 1.082896 2.152258 14 H 3.384984 2.146874 1.083872 2.146967 3.401730 15 H 2.153676 1.083444 2.150276 3.399238 3.897907 16 H 1.083872 2.151908 3.384987 3.860042 3.407621 17 H 4.133033 4.793707 4.423909 3.229269 2.138585 18 B 5.738899 5.806261 4.828444 3.505403 3.391931 19 H 6.404472 6.630508 5.776994 4.474424 4.131225 20 H 5.933046 5.727166 4.585238 3.431920 3.766417 6 7 8 9 10 6 C 0.000000 7 H 1.085421 0.000000 8 C 2.504170 2.673938 0.000000 9 C 3.894579 4.207978 1.560400 0.000000 10 H 4.589836 4.692596 2.148000 1.095498 0.000000 11 H 4.056548 4.544294 2.181174 1.092363 1.762413 12 H 2.669274 2.515973 1.093418 2.168204 2.296498 13 H 3.383948 4.285189 2.805533 2.662876 3.726130 14 H 3.850570 4.935962 4.717182 5.029432 6.068210 15 H 3.392372 4.284148 5.415425 6.322900 7.258898 16 H 2.143675 2.459345 4.647710 5.999828 6.713163 17 H 2.822998 2.766773 1.096728 2.189455 2.618629 18 B 4.682190 5.064273 2.550688 1.560106 2.179412 19 H 5.262898 5.455310 3.085523 2.379204 2.602536 20 H 5.094271 5.670766 3.361493 2.427476 3.206018 11 12 13 14 15 11 H 0.000000 12 H 2.643955 0.000000 13 H 2.252082 3.645746 0.000000 14 H 4.545763 5.385213 2.453195 0.000000 15 H 6.040159 5.800064 4.281497 2.479144 0.000000 16 H 6.028145 4.704057 4.942797 4.285524 2.484412 17 H 3.069969 1.737305 3.485986 5.313668 5.856716 18 B 2.245301 3.436082 2.919378 5.285706 6.818521 19 H 3.281832 3.863220 4.019924 6.298158 7.652381 20 H 2.688984 4.341638 2.623362 4.814173 6.648204 16 17 18 19 20 16 H 0.000000 17 H 4.877835 0.000000 18 B 6.717559 2.614686 0.000000 19 H 7.302392 2.737665 1.195044 0.000000 20 H 6.964235 3.503606 1.193373 2.047185 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8513909 1.0208631 0.8544973 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6676322742 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000052 -0.000043 -0.000006 Rot= 1.000000 -0.000026 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398706701 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17345040D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-02 5.93D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 5.11D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.41D-12 2.79D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.59D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009324 0.000081400 0.000114125 2 6 0.000224441 0.000298859 0.000093652 3 6 0.000319814 0.000329469 -0.000131193 4 6 0.000198555 0.000075404 -0.000333363 5 6 -0.000031211 -0.000205191 -0.000308789 6 6 -0.000147733 -0.000162960 -0.000071661 7 1 -0.000027567 -0.000030763 -0.000003523 8 6 -0.000163271 -0.000911175 -0.000464959 9 6 -0.000292440 0.000540225 -0.000231313 10 1 0.000046850 0.000204732 -0.000060482 11 1 0.000066911 -0.000060730 -0.000105518 12 1 -0.000006309 -0.000157886 0.000053538 13 1 0.000024274 -0.000006915 -0.000039656 14 1 0.000042449 0.000041724 -0.000013255 15 1 0.000027329 0.000037780 0.000020162 16 1 -0.000007973 0.000007921 0.000024275 17 1 -0.000029115 -0.000136764 -0.000122463 18 5 -0.000251112 0.000104263 0.001252685 19 1 -0.000484768 0.000265294 0.000121150 20 1 0.000500201 -0.000314688 0.000206588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252685 RMS 0.000281185 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000696( 1) 3 C 2 -0.000207( 2) 1 -0.000263( 20) 4 C 3 -0.001107( 3) 2 -0.002785( 21) 1 0.006127( 38) 0 5 C 4 -0.001035( 4) 3 -0.003041( 22) 2 0.002930( 39) 0 6 C 1 0.000746( 5) 2 0.001845( 23) 3 0.003539( 40) 0 7 H 6 0.000003( 6) 1 -0.000056( 24) 2 -0.000055( 41) 0 8 C 5 -0.000747( 7) 6 0.002769( 25) 1 0.000208( 42) 0 9 C 8 -0.000428( 8) 5 -0.001745( 26) 6 -0.002965( 43) 0 10 H 9 -0.000016( 9) 8 -0.000080( 27) 5 0.000385( 44) 0 11 H 9 -0.000075( 10) 8 0.000182( 28) 5 0.000135( 45) 0 12 H 8 -0.000050( 11) 5 -0.000020( 29) 6 -0.000296( 46) 0 13 H 4 0.000001( 12) 5 -0.000095( 30) 6 -0.000013( 47) 0 14 H 3 -0.000013( 13) 4 -0.000087( 31) 5 0.000075( 48) 0 15 H 2 -0.000013( 14) 1 0.000064( 32) 6 -0.000067( 49) 0 16 H 1 -0.000005( 15) 2 -0.000051( 33) 3 0.000014( 50) 0 17 H 8 -0.000134( 16) 2 0.000195( 34) 3 -0.000376( 51) 0 18 B 9 -0.000019( 17) 2 -0.002344( 35) 3 0.004212( 52) 0 19 H 18 -0.000353( 18) 1 -0.001292( 36) 2 0.001643( 53) 0 20 H 18 0.000095( 19) 19 -0.000479( 37) 1 -0.001084( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006126960 RMS 0.001566261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Point Number: 227 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.03238 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453672 -0.170528 -0.193096 2 6 0 -2.351784 -0.092844 1.193778 3 6 0 -1.095126 -0.011181 1.778409 4 6 0 0.053957 -0.012925 0.987713 5 6 0 -0.032753 -0.100469 -0.401052 6 6 0 -1.307362 -0.174575 -0.975340 7 1 0 -1.398703 -0.245971 -2.054552 8 6 0 1.171983 -0.142073 -1.325908 9 6 0 2.571174 -0.329778 -0.661908 10 1 0 3.221602 -0.775895 -1.422421 11 1 0 2.489869 -1.047395 0.157657 12 1 0 1.014411 -0.961519 -2.032515 13 1 0 1.021956 0.050464 1.469025 14 1 0 -1.001294 0.052516 2.856332 15 1 0 -3.243492 -0.096230 1.809162 16 1 0 -3.427552 -0.233984 -0.664594 17 1 0 1.172780 0.766306 -1.940356 18 5 0 3.151226 1.059012 -0.250987 19 1 0 3.568946 1.784007 -1.104255 20 1 0 3.160175 1.455326 0.874623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392779 0.000000 3 C 2.399556 1.388399 0.000000 4 C 2.776212 2.415873 1.394846 0.000000 5 C 2.430844 2.814507 2.426244 1.394221 0.000000 6 C 1.387785 2.408852 2.766745 2.394347 1.399974 7 H 2.140951 3.388725 3.852126 3.379335 2.149663 8 C 3.798611 4.332225 3.846258 2.572840 1.519368 9 C 5.049181 5.266425 4.415700 3.026223 2.626988 10 H 5.838360 6.194650 5.428098 4.052758 3.477100 11 H 5.032943 5.042451 4.068509 2.773587 2.751807 12 H 4.004589 4.742872 4.458300 3.308184 2.121234 13 H 3.858947 3.387982 2.140457 1.082913 2.152296 14 H 3.384990 2.146867 1.083872 2.146992 3.401768 15 H 2.153688 1.083444 2.150269 3.399248 3.897937 16 H 1.083872 2.151915 3.384984 3.860037 3.407630 17 H 4.133005 4.794109 4.424601 3.229946 2.138706 18 B 5.738466 5.804932 4.826517 3.503783 3.391848 19 H 6.397057 6.622580 5.769404 4.467711 4.125285 20 H 5.941271 5.734142 4.590758 3.437607 3.773941 6 7 8 9 10 6 C 0.000000 7 H 1.085421 0.000000 8 C 2.504218 2.673976 0.000000 9 C 3.894275 4.207898 1.560085 0.000000 10 H 4.590532 4.693360 2.147553 1.095653 0.000000 11 H 4.057642 4.545012 2.181145 1.092370 1.762326 12 H 2.669744 2.517065 1.093442 2.168219 2.297469 13 H 3.383975 4.285214 2.805571 2.661868 3.725825 14 H 3.850579 4.935970 4.717216 5.028588 6.068513 15 H 3.392372 4.284151 5.415458 6.322268 7.259650 16 H 2.143664 2.459340 4.647742 5.999491 6.714106 17 H 2.822697 2.765912 1.096677 2.188912 2.616164 18 B 4.682460 5.065341 2.552540 1.560145 2.178094 19 H 5.256524 5.449900 3.082911 2.378930 2.602878 20 H 5.102728 5.679599 3.368520 2.427848 3.202894 11 12 13 14 15 11 H 0.000000 12 H 2.642196 0.000000 13 H 2.253830 3.644853 0.000000 14 H 4.547622 5.384437 2.453195 0.000000 15 H 6.041821 5.799737 4.281502 2.479141 0.000000 16 H 6.029394 4.704418 4.942809 4.285525 2.484416 17 H 3.070161 1.737514 3.486984 5.314537 5.857159 18 B 2.245292 3.438367 2.917088 5.283170 6.816979 19 H 3.282327 3.863318 4.014238 6.290581 7.644122 20 H 2.688301 4.347056 2.626582 4.817974 6.654896 16 17 18 19 20 16 H 0.000000 17 H 4.877622 0.000000 18 B 6.717382 2.617994 0.000000 19 H 7.294968 2.734299 1.195063 0.000000 20 H 6.972883 3.514057 1.193374 2.047214 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8492815 1.0211871 0.8545831 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6681284943 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000052 -0.000043 -0.000006 Rot= 1.000000 -0.000027 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398750468 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16836839D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-02 5.92D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 5.06D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.40D-12 2.81D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.58D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009592 0.000084327 0.000114421 2 6 0.000227117 0.000303865 0.000093696 3 6 0.000323614 0.000333277 -0.000133912 4 6 0.000200649 0.000073697 -0.000338825 5 6 -0.000031761 -0.000211340 -0.000314042 6 6 -0.000149942 -0.000165238 -0.000073623 7 1 -0.000027947 -0.000031094 -0.000003652 8 6 -0.000164207 -0.000927451 -0.000469422 9 6 -0.000306480 0.000555287 -0.000224863 10 1 0.000047953 0.000209275 -0.000059668 11 1 0.000068581 -0.000060929 -0.000106574 12 1 -0.000006068 -0.000160044 0.000054300 13 1 0.000024524 -0.000007670 -0.000040128 14 1 0.000042974 0.000042179 -0.000013516 15 1 0.000027660 0.000038430 0.000020310 16 1 -0.000008095 0.000008362 0.000024487 17 1 -0.000029368 -0.000138774 -0.000123527 18 5 -0.000248518 0.000105056 0.001264792 19 1 -0.000500626 0.000271566 0.000126219 20 1 0.000519532 -0.000322780 0.000203526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264792 RMS 0.000285774 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000710( 1) 3 C 2 -0.000209( 2) 1 -0.000241( 20) 4 C 3 -0.001128( 3) 2 -0.002812( 21) 1 0.006192( 38) 0 5 C 4 -0.001058( 4) 3 -0.003086( 22) 2 0.002965( 39) 0 6 C 1 0.000762( 5) 2 0.001882( 23) 3 0.003598( 40) 0 7 H 6 0.000004( 6) 1 -0.000057( 24) 2 -0.000055( 41) 0 8 C 5 -0.000758( 7) 6 0.002824( 25) 1 0.000207( 42) 0 9 C 8 -0.000434( 8) 5 -0.001771( 26) 6 -0.003013( 43) 0 10 H 9 -0.000017( 9) 8 -0.000079( 27) 5 0.000393( 44) 0 11 H 9 -0.000076( 10) 8 0.000186( 28) 5 0.000135( 45) 0 12 H 8 -0.000051( 11) 5 -0.000020( 29) 6 -0.000300( 46) 0 13 H 4 0.000001( 12) 5 -0.000096( 30) 6 -0.000014( 47) 0 14 H 3 -0.000013( 13) 4 -0.000088( 31) 5 0.000075( 48) 0 15 H 2 -0.000014( 14) 1 0.000064( 32) 6 -0.000068( 49) 0 16 H 1 -0.000005( 15) 2 -0.000052( 33) 3 0.000015( 50) 0 17 H 8 -0.000136( 16) 2 0.000197( 34) 3 -0.000379( 51) 0 18 B 9 -0.000020( 17) 2 -0.002336( 35) 3 0.004246( 52) 0 19 H 18 -0.000366( 18) 1 -0.001342( 36) 2 0.001683( 53) 0 20 H 18 0.000089( 19) 19 -0.000507( 37) 1 -0.001114( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006192217 RMS 0.001586603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Point Number: 228 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.07217 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453687 -0.170394 -0.192917 2 6 0 -2.351428 -0.092367 1.193924 3 6 0 -1.094619 -0.010658 1.778198 4 6 0 0.054272 -0.012811 0.987181 5 6 0 -0.032802 -0.100803 -0.401546 6 6 0 -1.307598 -0.174834 -0.975456 7 1 0 -1.399225 -0.246551 -2.054622 8 6 0 1.171727 -0.143531 -1.326642 9 6 0 2.570686 -0.328898 -0.662254 10 1 0 3.222521 -0.771989 -1.423558 11 1 0 2.491147 -1.048554 0.155703 12 1 0 1.014295 -0.964528 -2.031515 13 1 0 1.022415 0.050314 1.468276 14 1 0 -1.000492 0.053302 2.856079 15 1 0 -3.242976 -0.095511 1.809540 16 1 0 -3.427703 -0.233824 -0.664138 17 1 0 1.172233 0.763720 -1.942665 18 5 0 3.150798 1.059168 -0.248841 19 1 0 3.559606 1.789259 -1.102107 20 1 0 3.169987 1.449373 0.878774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392793 0.000000 3 C 2.399558 1.388389 0.000000 4 C 2.776206 2.415877 1.394870 0.000000 5 C 2.430854 2.814537 2.426286 1.394233 0.000000 6 C 1.387771 2.408857 2.766754 2.394344 1.399985 7 H 2.140942 3.388733 3.852134 3.379327 2.149655 8 C 3.798641 4.332261 3.846298 2.572852 1.519381 9 C 5.048735 5.265790 4.414922 3.025374 2.626432 10 H 5.839155 6.195321 5.428496 4.052878 3.477374 11 H 5.034290 5.044078 4.070311 2.775334 2.753012 12 H 4.004745 4.742595 4.457723 3.307557 2.121140 13 H 3.858958 3.387985 2.140467 1.082930 2.152336 14 H 3.384996 2.146860 1.083872 2.147016 3.401807 15 H 2.153700 1.083444 2.150261 3.399258 3.897967 16 H 1.083873 2.151923 3.384980 3.860032 3.407639 17 H 4.132975 4.794503 4.425280 3.230609 2.138822 18 B 5.738048 5.803627 4.824622 3.502194 3.391778 19 H 6.389566 6.614574 5.761741 4.460936 4.119286 20 H 5.949612 5.741281 4.596468 3.443460 3.781550 6 7 8 9 10 6 C 0.000000 7 H 1.085420 0.000000 8 C 2.504268 2.674016 0.000000 9 C 3.893959 4.207810 1.559762 0.000000 10 H 4.591227 4.694131 2.147117 1.095812 0.000000 11 H 4.058739 4.545738 2.181119 1.092376 1.762232 12 H 2.670217 2.518155 1.093466 2.168238 2.298466 13 H 3.384003 4.285239 2.805608 2.660846 3.725501 14 H 3.850588 4.935979 4.717248 5.027729 6.068792 15 H 3.392372 4.284155 5.415491 6.321622 7.260386 16 H 2.143653 2.459336 4.647776 5.999143 6.715045 17 H 2.822399 2.765064 1.096626 2.188364 2.613725 18 B 4.682736 5.066404 2.554380 1.560181 2.176750 19 H 5.250083 5.444430 3.080270 2.378660 2.603258 20 H 5.111261 5.688468 3.375536 2.428204 3.199679 11 12 13 14 15 11 H 0.000000 12 H 2.640468 0.000000 13 H 2.255556 3.643968 0.000000 14 H 4.549468 5.383672 2.453194 0.000000 15 H 6.043478 5.799418 4.281505 2.479138 0.000000 16 H 6.030647 4.704784 4.942820 4.285525 2.484419 17 H 3.070345 1.737723 3.487966 5.315390 5.857593 18 B 2.245281 3.440627 2.914840 5.280673 6.815465 19 H 3.282815 3.863387 4.008508 6.282935 7.635782 20 H 2.687619 4.352437 2.630008 4.821996 6.661763 16 17 18 19 20 16 H 0.000000 17 H 4.877411 0.000000 18 B 6.717215 2.621268 0.000000 19 H 7.287467 2.730901 1.195081 0.000000 20 H 6.981637 3.524437 1.193375 2.047245 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8472002 1.0215074 0.8546683 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6687555219 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000053 -0.000042 -0.000005 Rot= 1.000000 -0.000027 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398795268 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16586959D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-02 5.90D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-04 4.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 5.00D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.39D-12 2.82D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.57D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009879 0.000087200 0.000114709 2 6 0.000229780 0.000308894 0.000093720 3 6 0.000327407 0.000337096 -0.000136659 4 6 0.000202700 0.000071908 -0.000344327 5 6 -0.000032344 -0.000217605 -0.000319334 6 6 -0.000152177 -0.000167617 -0.000075613 7 1 -0.000028331 -0.000031432 -0.000003783 8 6 -0.000165067 -0.000943473 -0.000473779 9 6 -0.000320852 0.000570465 -0.000218097 10 1 0.000049090 0.000213839 -0.000058761 11 1 0.000070248 -0.000061102 -0.000107609 12 1 -0.000005807 -0.000162142 0.000055026 13 1 0.000024769 -0.000008436 -0.000040601 14 1 0.000043499 0.000042638 -0.000013780 15 1 0.000027990 0.000039087 0.000020457 16 1 -0.000008219 0.000008799 0.000024700 17 1 -0.000029618 -0.000140732 -0.000124539 18 5 -0.000245690 0.000105694 0.001276637 19 1 -0.000516552 0.000277805 0.000131653 20 1 0.000539053 -0.000330886 0.000199980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276637 RMS 0.000290372 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000725( 1) 3 C 2 -0.000211( 2) 1 -0.000217( 20) 4 C 3 -0.001149( 3) 2 -0.002839( 21) 1 0.006256( 38) 0 5 C 4 -0.001081( 4) 3 -0.003132( 22) 2 0.002999( 39) 0 6 C 1 0.000778( 5) 2 0.001919( 23) 3 0.003656( 40) 0 7 H 6 0.000004( 6) 1 -0.000058( 24) 2 -0.000056( 41) 0 8 C 5 -0.000769( 7) 6 0.002880( 25) 1 0.000206( 42) 0 9 C 8 -0.000440( 8) 5 -0.001799( 26) 6 -0.003060( 43) 0 10 H 9 -0.000019( 9) 8 -0.000077( 27) 5 0.000401( 44) 0 11 H 9 -0.000077( 10) 8 0.000190( 28) 5 0.000136( 45) 0 12 H 8 -0.000052( 11) 5 -0.000019( 29) 6 -0.000304( 46) 0 13 H 4 0.000001( 12) 5 -0.000097( 30) 6 -0.000015( 47) 0 14 H 3 -0.000013( 13) 4 -0.000089( 31) 5 0.000076( 48) 0 15 H 2 -0.000014( 14) 1 0.000065( 32) 6 -0.000069( 49) 0 16 H 1 -0.000005( 15) 2 -0.000052( 33) 3 0.000016( 50) 0 17 H 8 -0.000138( 16) 2 0.000199( 34) 3 -0.000382( 51) 0 18 B 9 -0.000021( 17) 2 -0.002326( 35) 3 0.004278( 52) 0 19 H 18 -0.000379( 18) 1 -0.001393( 36) 2 0.001723( 53) 0 20 H 18 0.000084( 19) 19 -0.000536( 37) 1 -0.001144( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006256176 RMS 0.001606842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Point Number: 229 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.11196 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453702 -0.170259 -0.192742 2 6 0 -2.351076 -0.091892 1.194067 3 6 0 -1.094117 -0.010142 1.777988 4 6 0 0.054582 -0.012703 0.986652 5 6 0 -0.032852 -0.101139 -0.402036 6 6 0 -1.307831 -0.175091 -0.975573 7 1 0 -1.399743 -0.247125 -2.054693 8 6 0 1.171474 -0.144979 -1.327366 9 6 0 2.570186 -0.328014 -0.662581 10 1 0 3.223439 -0.768089 -1.424652 11 1 0 2.492426 -1.049689 0.153775 12 1 0 1.014186 -0.967506 -2.030524 13 1 0 1.022867 0.050154 1.467535 14 1 0 -0.999698 0.054080 2.855828 15 1 0 -3.242466 -0.094796 1.809913 16 1 0 -3.427854 -0.233661 -0.663688 17 1 0 1.171694 0.761158 -1.944939 18 5 0 3.150384 1.059321 -0.246725 19 1 0 3.550187 1.794508 -1.099907 20 1 0 3.179935 1.443407 0.882767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392807 0.000000 3 C 2.399560 1.388378 0.000000 4 C 2.776200 2.415881 1.394894 0.000000 5 C 2.430863 2.814568 2.426328 1.394245 0.000000 6 C 1.387756 2.408863 2.766763 2.394341 1.399995 7 H 2.140934 3.388742 3.852143 3.379318 2.149646 8 C 3.798673 4.332297 3.846337 2.572863 1.519394 9 C 5.048276 5.265142 4.414130 3.024509 2.625865 10 H 5.839943 6.195979 5.428875 4.052981 3.477643 11 H 5.035638 5.045701 4.072102 2.777068 2.754215 12 H 4.004908 4.742327 4.457157 3.306938 2.121050 13 H 3.858969 3.387987 2.140477 1.082948 2.152377 14 H 3.385002 2.146854 1.083872 2.147041 3.401846 15 H 2.153711 1.083444 2.150253 3.399268 3.897997 16 H 1.083873 2.151930 3.384977 3.860027 3.407648 17 H 4.132944 4.794889 4.425945 3.231258 2.138934 18 B 5.737645 5.802348 4.822759 3.500635 3.391723 19 H 6.382002 6.606492 5.754008 4.454099 4.113232 20 H 5.958063 5.748577 4.602363 3.449476 3.789240 6 7 8 9 10 6 C 0.000000 7 H 1.085420 0.000000 8 C 2.504320 2.674059 0.000000 9 C 3.893632 4.207713 1.559434 0.000000 10 H 4.591920 4.694908 2.146693 1.095973 0.000000 11 H 4.059840 4.546472 2.181098 1.092382 1.762132 12 H 2.670693 2.519242 1.093490 2.168261 2.299489 13 H 3.384031 4.285265 2.805642 2.659812 3.725155 14 H 3.850597 4.935987 4.717279 5.026855 6.069049 15 H 3.392373 4.284158 5.415525 6.320961 7.261106 16 H 2.143642 2.459332 4.647812 5.998782 6.715980 17 H 2.822105 2.764230 1.096577 2.187811 2.611313 18 B 4.683020 5.067465 2.556209 1.560212 2.175379 19 H 5.243579 5.438905 3.077600 2.378394 2.603676 20 H 5.119864 5.697369 3.382539 2.428544 3.196371 11 12 13 14 15 11 H 0.000000 12 H 2.638770 0.000000 13 H 2.257260 3.643092 0.000000 14 H 4.551300 5.382917 2.453191 0.000000 15 H 6.045130 5.799109 4.281507 2.479135 0.000000 16 H 6.031904 4.705155 4.942831 4.285525 2.484422 17 H 3.070521 1.737933 3.488933 5.316226 5.858018 18 B 2.245268 3.442863 2.912633 5.278213 6.813977 19 H 3.283296 3.863428 4.002733 6.275220 7.627363 20 H 2.686936 4.357779 2.633638 4.826234 6.668801 16 17 18 19 20 16 H 0.000000 17 H 4.877203 0.000000 18 B 6.717059 2.624509 0.000000 19 H 7.279891 2.727475 1.195099 0.000000 20 H 6.990491 3.534744 1.193377 2.047280 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8451474 1.0218240 0.8547526 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6695189208 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000054 -0.000041 -0.000005 Rot= 1.000000 -0.000027 -0.000019 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398841110 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16681286D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 5.88D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 5.01D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.38D-12 2.83D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.56D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000010184 0.000090020 0.000114988 2 6 0.000232424 0.000313944 0.000093723 3 6 0.000331186 0.000340916 -0.000139430 4 6 0.000204701 0.000070030 -0.000349859 5 6 -0.000032960 -0.000223983 -0.000324655 6 6 -0.000154432 -0.000170093 -0.000077629 7 1 -0.000028717 -0.000031778 -0.000003917 8 6 -0.000165847 -0.000959208 -0.000478014 9 6 -0.000335531 0.000585738 -0.000211016 10 1 0.000050260 0.000218418 -0.000057760 11 1 0.000071910 -0.000061247 -0.000108621 12 1 -0.000005526 -0.000164173 0.000055714 13 1 0.000025007 -0.000009213 -0.000041074 14 1 0.000044024 0.000043101 -0.000014046 15 1 0.000028319 0.000039752 0.000020601 16 1 -0.000008345 0.000009231 0.000024912 17 1 -0.000029866 -0.000142635 -0.000125498 18 5 -0.000242639 0.000106175 0.001288186 19 1 -0.000532526 0.000284001 0.000137457 20 1 0.000558742 -0.000338996 0.000195936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288186 RMS 0.000294971 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000740( 1) 3 C 2 -0.000213( 2) 1 -0.000191( 20) 4 C 3 -0.001171( 3) 2 -0.002865( 21) 1 0.006319( 38) 0 5 C 4 -0.001105( 4) 3 -0.003178( 22) 2 0.003033( 39) 0 6 C 1 0.000795( 5) 2 0.001957( 23) 3 0.003713( 40) 0 7 H 6 0.000004( 6) 1 -0.000059( 24) 2 -0.000057( 41) 0 8 C 5 -0.000779( 7) 6 0.002937( 25) 1 0.000206( 42) 0 9 C 8 -0.000446( 8) 5 -0.001826( 26) 6 -0.003107( 43) 0 10 H 9 -0.000021( 9) 8 -0.000075( 27) 5 0.000409( 44) 0 11 H 9 -0.000077( 10) 8 0.000193( 28) 5 0.000136( 45) 0 12 H 8 -0.000053( 11) 5 -0.000019( 29) 6 -0.000308( 46) 0 13 H 4 0.000001( 12) 5 -0.000098( 30) 6 -0.000017( 47) 0 14 H 3 -0.000014( 13) 4 -0.000090( 31) 5 0.000077( 48) 0 15 H 2 -0.000014( 14) 1 0.000066( 32) 6 -0.000070( 49) 0 16 H 1 -0.000005( 15) 2 -0.000053( 33) 3 0.000016( 50) 0 17 H 8 -0.000140( 16) 2 0.000201( 34) 3 -0.000385( 51) 0 18 B 9 -0.000023( 17) 2 -0.002315( 35) 3 0.004310( 52) 0 19 H 18 -0.000392( 18) 1 -0.001443( 36) 2 0.001763( 53) 0 20 H 18 0.000077( 19) 19 -0.000566( 37) 1 -0.001174( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006318671 RMS 0.001626937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Point Number: 230 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.15175 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453718 -0.170123 -0.192571 2 6 0 -2.350728 -0.091421 1.194206 3 6 0 -1.093621 -0.009631 1.777778 4 6 0 0.054888 -0.012600 0.986127 5 6 0 -0.032902 -0.101477 -0.402523 6 6 0 -1.308063 -0.175346 -0.975690 7 1 0 -1.400255 -0.247691 -2.054764 8 6 0 1.171226 -0.146419 -1.328080 9 6 0 2.569676 -0.327127 -0.662891 10 1 0 3.224358 -0.764195 -1.425702 11 1 0 2.493706 -1.050800 0.151871 12 1 0 1.014084 -0.970452 -2.029543 13 1 0 1.023314 0.049984 1.466802 14 1 0 -0.998913 0.054848 2.855577 15 1 0 -3.241962 -0.094086 1.810280 16 1 0 -3.428004 -0.233494 -0.663245 17 1 0 1.171162 0.758620 -1.947178 18 5 0 3.149985 1.059471 -0.244638 19 1 0 3.540694 1.799752 -1.097654 20 1 0 3.190015 1.437429 0.886598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392821 0.000000 3 C 2.399561 1.388367 0.000000 4 C 2.776193 2.415885 1.394917 0.000000 5 C 2.430873 2.814598 2.426371 1.394258 0.000000 6 C 1.387742 2.408868 2.766773 2.394337 1.400005 7 H 2.140926 3.388750 3.852152 3.379309 2.149636 8 C 3.798705 4.332334 3.846375 2.572872 1.519408 9 C 5.047805 5.264479 4.413322 3.023631 2.625284 10 H 5.840726 6.196622 5.429235 4.053067 3.477906 11 H 5.036987 5.047318 4.073883 2.778790 2.755416 12 H 4.005077 4.742068 4.456601 3.306327 2.120964 13 H 3.858979 3.387988 2.140485 1.082965 2.152419 14 H 3.385007 2.146847 1.083872 2.147066 3.401887 15 H 2.153723 1.083444 2.150245 3.399277 3.898027 16 H 1.083874 2.151936 3.384974 3.860020 3.407656 17 H 4.132913 4.795266 4.426596 3.231892 2.139041 18 B 5.737255 5.801092 4.820927 3.499106 3.391680 19 H 6.374367 6.598334 5.746203 4.447202 4.107124 20 H 5.966620 5.756027 4.608441 3.455649 3.797007 6 7 8 9 10 6 C 0.000000 7 H 1.085419 0.000000 8 C 2.504374 2.674106 0.000000 9 C 3.893294 4.207609 1.559100 0.000000 10 H 4.592613 4.695694 2.146282 1.096138 0.000000 11 H 4.060943 4.547215 2.181081 1.092388 1.762025 12 H 2.671173 2.520328 1.093515 2.168287 2.300538 13 H 3.384060 4.285292 2.805676 2.658766 3.724790 14 H 3.850607 4.935996 4.717308 5.025967 6.069284 15 H 3.392374 4.284162 5.415558 6.320286 7.261812 16 H 2.143631 2.459328 4.647850 5.998410 6.716911 17 H 2.821815 2.763408 1.096530 2.187254 2.608929 18 B 4.683311 5.068522 2.558026 1.560239 2.173983 19 H 5.237015 5.433329 3.074907 2.378132 2.604134 20 H 5.128535 5.706297 3.389525 2.428867 3.192971 11 12 13 14 15 11 H 0.000000 12 H 2.637101 0.000000 13 H 2.258943 3.642224 0.000000 14 H 4.553117 5.382174 2.453186 0.000000 15 H 6.046777 5.798809 4.281508 2.479132 0.000000 16 H 6.033163 4.705531 4.942842 4.285525 2.484426 17 H 3.070689 1.738144 3.489883 5.317046 5.858435 18 B 2.245254 3.445075 2.910467 5.275789 6.812515 19 H 3.283770 3.863445 3.996914 6.267436 7.618866 20 H 2.686254 4.363077 2.637467 4.830686 6.676006 16 17 18 19 20 16 H 0.000000 17 H 4.876997 0.000000 18 B 6.716913 2.627716 0.000000 19 H 7.272245 2.724028 1.195117 0.000000 20 H 6.999441 3.544974 1.193378 2.047317 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8431234 1.0221371 0.8548362 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6704240404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000054 -0.000041 -0.000005 Rot= 1.000000 -0.000027 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398887999 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16539018D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.02D-02 5.87D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.05D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.36D-12 2.83D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.55D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000010509 0.000092787 0.000115255 2 6 0.000235044 0.000319013 0.000093703 3 6 0.000334942 0.000344728 -0.000142220 4 6 0.000206647 0.000068056 -0.000355410 5 6 -0.000033608 -0.000230473 -0.000329995 6 6 -0.000156704 -0.000172664 -0.000079668 7 1 -0.000029106 -0.000032129 -0.000004052 8 6 -0.000166540 -0.000974625 -0.000482110 9 6 -0.000350493 0.000601086 -0.000203620 10 1 0.000051463 0.000223006 -0.000056662 11 1 0.000073566 -0.000061364 -0.000109607 12 1 -0.000005223 -0.000166135 0.000056362 13 1 0.000025237 -0.000010000 -0.000041547 14 1 0.000044548 0.000043567 -0.000014314 15 1 0.000028646 0.000040424 0.000020744 16 1 -0.000008472 0.000009658 0.000025124 17 1 -0.000030110 -0.000144480 -0.000126402 18 5 -0.000239370 0.000106498 0.001299405 19 1 -0.000548530 0.000290147 0.000143634 20 1 0.000578571 -0.000347100 0.000191381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299405 RMS 0.000299565 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000755( 1) 3 C 2 -0.000215( 2) 1 -0.000164( 20) 4 C 3 -0.001192( 3) 2 -0.002890( 21) 1 0.006380( 38) 0 5 C 4 -0.001129( 4) 3 -0.003224( 22) 2 0.003066( 39) 0 6 C 1 0.000812( 5) 2 0.001996( 23) 3 0.003770( 40) 0 7 H 6 0.000004( 6) 1 -0.000060( 24) 2 -0.000057( 41) 0 8 C 5 -0.000790( 7) 6 0.002995( 25) 1 0.000205( 42) 0 9 C 8 -0.000452( 8) 5 -0.001854( 26) 6 -0.003153( 43) 0 10 H 9 -0.000023( 9) 8 -0.000073( 27) 5 0.000417( 44) 0 11 H 9 -0.000078( 10) 8 0.000197( 28) 5 0.000136( 45) 0 12 H 8 -0.000053( 11) 5 -0.000018( 29) 6 -0.000311( 46) 0 13 H 4 0.000001( 12) 5 -0.000099( 30) 6 -0.000018( 47) 0 14 H 3 -0.000014( 13) 4 -0.000091( 31) 5 0.000078( 48) 0 15 H 2 -0.000014( 14) 1 0.000066( 32) 6 -0.000072( 49) 0 16 H 1 -0.000005( 15) 2 -0.000053( 33) 3 0.000017( 50) 0 17 H 8 -0.000142( 16) 2 0.000203( 34) 3 -0.000388( 51) 0 18 B 9 -0.000025( 17) 2 -0.002303( 35) 3 0.004341( 52) 0 19 H 18 -0.000406( 18) 1 -0.001493( 36) 2 0.001802( 53) 0 20 H 18 0.000071( 19) 19 -0.000596( 37) 1 -0.001204( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006379545 RMS 0.001646850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Point Number: 231 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.19154 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453733 -0.169986 -0.192403 2 6 0 -2.350384 -0.090953 1.194343 3 6 0 -1.093131 -0.009127 1.777569 4 6 0 0.055191 -0.012502 0.985605 5 6 0 -0.032951 -0.101818 -0.403007 6 6 0 -1.308293 -0.175600 -0.975808 7 1 0 -1.400763 -0.248252 -2.054837 8 6 0 1.170983 -0.147849 -1.328784 9 6 0 2.569154 -0.326237 -0.663182 10 1 0 3.225277 -0.760306 -1.426710 11 1 0 2.494987 -1.051889 0.149992 12 1 0 1.013990 -0.973366 -2.028572 13 1 0 1.023755 0.049804 1.466077 14 1 0 -0.998136 0.055608 2.855327 15 1 0 -3.241462 -0.093379 1.810641 16 1 0 -3.428152 -0.233323 -0.662807 17 1 0 1.170639 0.756105 -1.949383 18 5 0 3.149599 1.059618 -0.242580 19 1 0 3.531129 1.804990 -1.095341 20 1 0 3.200223 1.431441 0.890266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.399563 1.388356 0.000000 4 C 2.776185 2.415888 1.394941 0.000000 5 C 2.430882 2.814630 2.426414 1.394271 0.000000 6 C 1.387728 2.408874 2.766784 2.394333 1.400014 7 H 2.140918 3.388759 3.852162 3.379300 2.149626 8 C 3.798739 4.332370 3.846412 2.572880 1.519421 9 C 5.047321 5.263802 4.412500 3.022738 2.624692 10 H 5.841502 6.197253 5.429578 4.053137 3.478164 11 H 5.038335 5.048929 4.075653 2.780500 2.756613 12 H 4.005252 4.741819 4.456055 3.305725 2.120882 13 H 3.858988 3.387988 2.140492 1.082983 2.152462 14 H 3.385013 2.146841 1.083872 2.147090 3.401927 15 H 2.153735 1.083444 2.150237 3.399286 3.898058 16 H 1.083874 2.151943 3.384970 3.860013 3.407665 17 H 4.132880 4.795636 4.427235 3.232513 2.139144 18 B 5.736879 5.799860 4.819126 3.497606 3.391651 19 H 6.366664 6.590102 5.738329 4.440244 4.100965 20 H 5.975279 5.763625 4.614697 3.461978 3.804846 6 7 8 9 10 6 C 0.000000 7 H 1.085418 0.000000 8 C 2.504430 2.674157 0.000000 9 C 3.892945 4.207497 1.558759 0.000000 10 H 4.593305 4.696487 2.145884 1.096306 0.000000 11 H 4.062050 4.547964 2.181068 1.092394 1.761912 12 H 2.671655 2.521411 1.093539 2.168317 2.301613 13 H 3.384088 4.285319 2.805707 2.657708 3.724405 14 H 3.850617 4.936006 4.717336 5.025065 6.069495 15 H 3.392375 4.284166 5.415592 6.319596 7.262503 16 H 2.143620 2.459324 4.647889 5.998026 6.717840 17 H 2.821529 2.762601 1.096484 2.186692 2.606574 18 B 4.683608 5.069576 2.559832 1.560262 2.172559 19 H 5.230395 5.427707 3.072193 2.377875 2.604630 20 H 5.137268 5.715249 3.396491 2.429173 3.189477 11 12 13 14 15 11 H 0.000000 12 H 2.635462 0.000000 13 H 2.260604 3.641365 0.000000 14 H 4.554920 5.381441 2.453180 0.000000 15 H 6.048417 5.798518 4.281508 2.479129 0.000000 16 H 6.034424 4.705912 4.942852 4.285526 2.484429 17 H 3.070850 1.738355 3.490817 5.317850 5.858843 18 B 2.245237 3.447262 2.908341 5.273402 6.811078 19 H 3.284236 3.863440 3.991048 6.259582 7.610292 20 H 2.685571 4.368332 2.641494 4.835349 6.683373 16 17 18 19 20 16 H 0.000000 17 H 4.876794 0.000000 18 B 6.716778 2.630890 0.000000 19 H 7.264531 2.720563 1.195135 0.000000 20 H 7.008482 3.555123 1.193380 2.047358 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8411286 1.0224464 0.8549191 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6714760016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000055 -0.000040 -0.000005 Rot= 1.000000 -0.000027 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398935941 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15837816D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.01D-02 5.85D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.08D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.35D-12 2.84D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.53D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000010852 0.000095501 0.000115507 2 6 0.000237632 0.000324097 0.000093657 3 6 0.000338668 0.000348523 -0.000145028 4 6 0.000208533 0.000065979 -0.000360971 5 6 -0.000034290 -0.000237069 -0.000335342 6 6 -0.000158989 -0.000175328 -0.000081728 7 1 -0.000029496 -0.000032487 -0.000004190 8 6 -0.000167142 -0.000989693 -0.000486054 9 6 -0.000365710 0.000616488 -0.000195914 10 1 0.000052700 0.000227595 -0.000055467 11 1 0.000075214 -0.000061451 -0.000110566 12 1 -0.000004897 -0.000168023 0.000056971 13 1 0.000025460 -0.000010795 -0.000042018 14 1 0.000045069 0.000044036 -0.000014584 15 1 0.000028970 0.000041103 0.000020883 16 1 -0.000008601 0.000010082 0.000025335 17 1 -0.000030351 -0.000146261 -0.000127248 18 5 -0.000235889 0.000106661 0.001310264 19 1 -0.000564543 0.000296231 0.000150190 20 1 0.000598514 -0.000355187 0.000186301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310264 RMS 0.000304145 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000771( 1) 3 C 2 -0.000217( 2) 1 -0.000135( 20) 4 C 3 -0.001215( 3) 2 -0.002915( 21) 1 0.006439( 38) 0 5 C 4 -0.001153( 4) 3 -0.003269( 22) 2 0.003098( 39) 0 6 C 1 0.000829( 5) 2 0.002035( 23) 3 0.003826( 40) 0 7 H 6 0.000004( 6) 1 -0.000060( 24) 2 -0.000058( 41) 0 8 C 5 -0.000801( 7) 6 0.003053( 25) 1 0.000205( 42) 0 9 C 8 -0.000457( 8) 5 -0.001882( 26) 6 -0.003198( 43) 0 10 H 9 -0.000025( 9) 8 -0.000071( 27) 5 0.000424( 44) 0 11 H 9 -0.000079( 10) 8 0.000200( 28) 5 0.000136( 45) 0 12 H 8 -0.000054( 11) 5 -0.000018( 29) 6 -0.000315( 46) 0 13 H 4 0.000001( 12) 5 -0.000100( 30) 6 -0.000020( 47) 0 14 H 3 -0.000014( 13) 4 -0.000092( 31) 5 0.000079( 48) 0 15 H 2 -0.000014( 14) 1 0.000067( 32) 6 -0.000073( 49) 0 16 H 1 -0.000005( 15) 2 -0.000054( 33) 3 0.000018( 50) 0 17 H 8 -0.000144( 16) 2 0.000204( 34) 3 -0.000391( 51) 0 18 B 9 -0.000026( 17) 2 -0.002289( 35) 3 0.004371( 52) 0 19 H 18 -0.000420( 18) 1 -0.001543( 36) 2 0.001841( 53) 0 20 H 18 0.000064( 19) 19 -0.000627( 37) 1 -0.001233( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006438646 RMS 0.001666542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 20 Point Number: 232 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.23133 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453749 -0.169848 -0.192238 2 6 0 -2.350043 -0.090487 1.194476 3 6 0 -1.092646 -0.008627 1.777360 4 6 0 0.055489 -0.012410 0.985087 5 6 0 -0.033001 -0.102160 -0.403489 6 6 0 -1.308521 -0.175852 -0.975926 7 1 0 -1.401267 -0.248806 -2.054910 8 6 0 1.170744 -0.149269 -1.329479 9 6 0 2.568622 -0.325345 -0.663456 10 1 0 3.226198 -0.756424 -1.427674 11 1 0 2.496269 -1.052956 0.148138 12 1 0 1.013904 -0.976248 -2.027612 13 1 0 1.024190 0.049614 1.465360 14 1 0 -0.997367 0.056359 2.855078 15 1 0 -3.240969 -0.092676 1.810997 16 1 0 -3.428300 -0.233148 -0.662376 17 1 0 1.170122 0.753615 -1.951555 18 5 0 3.149228 1.059761 -0.240549 19 1 0 3.521498 1.810221 -1.092966 20 1 0 3.210553 1.425444 0.893768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392849 0.000000 3 C 2.399565 1.388346 0.000000 4 C 2.776177 2.415890 1.394964 0.000000 5 C 2.430891 2.814661 2.426458 1.394284 0.000000 6 C 1.387714 2.408879 2.766794 2.394328 1.400024 7 H 2.140911 3.388768 3.852172 3.379290 2.149616 8 C 3.798775 4.332407 3.846448 2.572885 1.519434 9 C 5.046825 5.263112 4.411664 3.021831 2.624087 10 H 5.842274 6.197871 5.429903 4.053192 3.478417 11 H 5.039683 5.050536 4.077413 2.782198 2.757808 12 H 4.005433 4.741578 4.455519 3.305132 2.120805 13 H 3.858997 3.387988 2.140498 1.083001 2.152506 14 H 3.385019 2.146834 1.083872 2.147115 3.401969 15 H 2.153746 1.083444 2.150230 3.399295 3.898089 16 H 1.083875 2.151950 3.384967 3.860005 3.407673 17 H 4.132846 4.795997 4.427859 3.233120 2.139243 18 B 5.736516 5.798651 4.817354 3.496134 3.391635 19 H 6.358896 6.581799 5.730384 4.433227 4.094757 20 H 5.984036 5.771369 4.621127 3.468457 3.812753 6 7 8 9 10 6 C 0.000000 7 H 1.085417 0.000000 8 C 2.504488 2.674210 0.000000 9 C 3.892586 4.207377 1.558413 0.000000 10 H 4.593997 4.697290 2.145499 1.096477 0.000000 11 H 4.063158 4.548721 2.181058 1.092400 1.761791 12 H 2.672141 2.522493 1.093564 2.168350 2.302713 13 H 3.384117 4.285347 2.805736 2.656637 3.724000 14 H 3.850627 4.936015 4.717362 5.024148 6.069685 15 H 3.392376 4.284171 5.415626 6.318893 7.263181 16 H 2.143609 2.459320 4.647932 5.997631 6.718767 17 H 2.821246 2.761806 1.096439 2.186127 2.604249 18 B 4.683913 5.070627 2.561624 1.560279 2.171110 19 H 5.223721 5.422042 3.069459 2.377623 2.605167 20 H 5.146060 5.724220 3.403434 2.429461 3.185888 11 12 13 14 15 11 H 0.000000 12 H 2.633851 0.000000 13 H 2.262244 3.640515 0.000000 14 H 4.556709 5.380720 2.453173 0.000000 15 H 6.050052 5.798238 4.281506 2.479126 0.000000 16 H 6.035688 4.706298 4.942861 4.285526 2.484431 17 H 3.071004 1.738566 3.491735 5.318636 5.859243 18 B 2.245218 3.449425 2.906253 5.271050 6.809667 19 H 3.284693 3.863417 3.985136 6.251658 7.601643 20 H 2.684889 4.373539 2.645715 4.840219 6.690899 16 17 18 19 20 16 H 0.000000 17 H 4.876594 0.000000 18 B 6.716652 2.634032 0.000000 19 H 7.256752 2.717086 1.195152 0.000000 20 H 7.017612 3.565189 1.193381 2.047401 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8391634 1.0227522 0.8550014 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6726796860 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000056 -0.000039 -0.000005 Rot= 1.000000 -0.000027 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.398984938 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15689759D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.00D-02 5.83D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.11D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.34D-12 2.85D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.52D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011213 0.000098162 0.000115743 2 6 0.000240184 0.000329195 0.000093584 3 6 0.000342356 0.000352291 -0.000147847 4 6 0.000210353 0.000063793 -0.000366531 5 6 -0.000035005 -0.000243769 -0.000340686 6 6 -0.000161283 -0.000178083 -0.000083806 7 1 -0.000029887 -0.000032849 -0.000004328 8 6 -0.000167649 -0.001004381 -0.000489827 9 6 -0.000381152 0.000631921 -0.000187902 10 1 0.000053970 0.000232180 -0.000054175 11 1 0.000076853 -0.000061508 -0.000111495 12 1 -0.000004548 -0.000169834 0.000057539 13 1 0.000025674 -0.000011599 -0.000042487 14 1 0.000045587 0.000044505 -0.000014856 15 1 0.000029290 0.000041789 0.000021019 16 1 -0.000008731 0.000010501 0.000025544 17 1 -0.000030590 -0.000147977 -0.000128036 18 5 -0.000232202 0.000106662 0.001320733 19 1 -0.000580546 0.000302245 0.000157127 20 1 0.000618538 -0.000363245 0.000180686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320733 RMS 0.000308705 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000787( 1) 3 C 2 -0.000218( 2) 1 -0.000104( 20) 4 C 3 -0.001237( 3) 2 -0.002938( 21) 1 0.006496( 38) 0 5 C 4 -0.001178( 4) 3 -0.003315( 22) 2 0.003129( 39) 0 6 C 1 0.000847( 5) 2 0.002074( 23) 3 0.003881( 40) 0 7 H 6 0.000004( 6) 1 -0.000061( 24) 2 -0.000059( 41) 0 8 C 5 -0.000811( 7) 6 0.003112( 25) 1 0.000205( 42) 0 9 C 8 -0.000463( 8) 5 -0.001910( 26) 6 -0.003243( 43) 0 10 H 9 -0.000026( 9) 8 -0.000068( 27) 5 0.000432( 44) 0 11 H 9 -0.000080( 10) 8 0.000204( 28) 5 0.000136( 45) 0 12 H 8 -0.000055( 11) 5 -0.000017( 29) 6 -0.000318( 46) 0 13 H 4 0.000000( 12) 5 -0.000101( 30) 6 -0.000021( 47) 0 14 H 3 -0.000014( 13) 4 -0.000093( 31) 5 0.000080( 48) 0 15 H 2 -0.000015( 14) 1 0.000067( 32) 6 -0.000074( 49) 0 16 H 1 -0.000005( 15) 2 -0.000054( 33) 3 0.000019( 50) 0 17 H 8 -0.000145( 16) 2 0.000206( 34) 3 -0.000393( 51) 0 18 B 9 -0.000029( 17) 2 -0.002273( 35) 3 0.004399( 52) 0 19 H 18 -0.000434( 18) 1 -0.001593( 36) 2 0.001880( 53) 0 20 H 18 0.000056( 19) 19 -0.000658( 37) 1 -0.001263( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006495833 RMS 0.001685977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 20 Point Number: 233 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.27112 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453765 -0.169709 -0.192076 2 6 0 -2.349707 -0.090024 1.194607 3 6 0 -1.092166 -0.008133 1.777152 4 6 0 0.055784 -0.012323 0.984572 5 6 0 -0.033050 -0.102505 -0.403968 6 6 0 -1.308747 -0.176102 -0.976044 7 1 0 -1.401767 -0.249355 -2.054984 8 6 0 1.170510 -0.150680 -1.330164 9 6 0 2.568080 -0.324449 -0.663713 10 1 0 3.227120 -0.752546 -1.428595 11 1 0 2.497550 -1.054000 0.146307 12 1 0 1.013826 -0.979098 -2.026662 13 1 0 1.024620 0.049414 1.464650 14 1 0 -0.996605 0.057102 2.854830 15 1 0 -3.240480 -0.091976 1.811348 16 1 0 -3.428446 -0.232970 -0.661950 17 1 0 1.169613 0.751149 -1.953692 18 5 0 3.148869 1.059902 -0.238546 19 1 0 3.511802 1.815442 -1.090525 20 1 0 3.221002 1.419439 0.897101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392863 0.000000 3 C 2.399567 1.388335 0.000000 4 C 2.776167 2.415892 1.394987 0.000000 5 C 2.430900 2.814693 2.426503 1.394298 0.000000 6 C 1.387700 2.408886 2.766805 2.394323 1.400033 7 H 2.140903 3.388778 3.852182 3.379280 2.149606 8 C 3.798812 4.332444 3.846483 2.572889 1.519446 9 C 5.046316 5.262407 4.410813 3.020910 2.623471 10 H 5.843041 6.198477 5.430211 4.053231 3.478666 11 H 5.041031 5.052136 4.079161 2.783883 2.759000 12 H 4.005621 4.741348 4.454994 3.304547 2.120731 13 H 3.859005 3.387986 2.140503 1.083019 2.152551 14 H 3.385025 2.146828 1.083871 2.147140 3.402011 15 H 2.153758 1.083444 2.150222 3.399303 3.898121 16 H 1.083876 2.151956 3.384963 3.859997 3.407681 17 H 4.132812 4.796349 4.428470 3.233713 2.139338 18 B 5.736167 5.797465 4.815612 3.494690 3.391632 19 H 6.351065 6.573425 5.722370 4.426151 4.088503 20 H 5.992885 5.779254 4.627728 3.475082 3.820726 6 7 8 9 10 6 C 0.000000 7 H 1.085417 0.000000 8 C 2.504549 2.674268 0.000000 9 C 3.892216 4.207250 1.558061 0.000000 10 H 4.594691 4.698101 2.145128 1.096652 0.000000 11 H 4.064268 4.549484 2.181052 1.092406 1.761664 12 H 2.672630 2.523572 1.093589 2.168386 2.303840 13 H 3.384147 4.285375 2.805763 2.655555 3.723575 14 H 3.850638 4.936025 4.717387 5.023217 6.069853 15 H 3.392377 4.284175 5.415660 6.318175 7.263844 16 H 2.143598 2.459317 4.647976 5.997224 6.719692 17 H 2.820968 2.761025 1.096395 2.185559 2.601953 18 B 4.684224 5.071675 2.563405 1.560292 2.169633 19 H 5.216997 5.416339 3.066711 2.377376 2.605744 20 H 5.154905 5.733207 3.410351 2.429731 3.182203 11 12 13 14 15 11 H 0.000000 12 H 2.632269 0.000000 13 H 2.263863 3.639672 0.000000 14 H 4.558483 5.380010 2.453164 0.000000 15 H 6.051681 5.797968 4.281503 2.479123 0.000000 16 H 6.036953 4.706690 4.942870 4.285526 2.484434 17 H 3.071152 1.738778 3.492637 5.319406 5.859633 18 B 2.245196 3.451563 2.904203 5.268733 6.808280 19 H 3.285142 3.863379 3.979177 6.243663 7.592920 20 H 2.684208 4.378697 2.650127 4.845294 6.698580 16 17 18 19 20 16 H 0.000000 17 H 4.876395 0.000000 18 B 6.716537 2.637141 0.000000 19 H 7.248912 2.713601 1.195169 0.000000 20 H 7.026824 3.575168 1.193383 2.047447 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8372282 1.0230544 0.8550829 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6740397314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000056 -0.000038 -0.000004 Rot= 1.000000 -0.000027 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399034994 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16155832D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 5.81D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.48D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.14D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.33D-12 2.85D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.50D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011594 0.000100769 0.000115961 2 6 0.000242694 0.000334302 0.000093480 3 6 0.000345997 0.000356025 -0.000150675 4 6 0.000212102 0.000061493 -0.000372078 5 6 -0.000035755 -0.000250568 -0.000346015 6 6 -0.000163581 -0.000180925 -0.000085900 7 1 -0.000030277 -0.000033216 -0.000004469 8 6 -0.000168056 -0.001018659 -0.000493415 9 6 -0.000396784 0.000647360 -0.000179592 10 1 0.000055272 0.000236754 -0.000052785 11 1 0.000078482 -0.000061534 -0.000112392 12 1 -0.000004175 -0.000171564 0.000058065 13 1 0.000025878 -0.000012409 -0.000042953 14 1 0.000046100 0.000044976 -0.000015128 15 1 0.000029606 0.000042483 0.000021152 16 1 -0.000008862 0.000010916 0.000025750 17 1 -0.000030826 -0.000149624 -0.000128761 18 5 -0.000228315 0.000106499 0.001330781 19 1 -0.000596513 0.000308177 0.000164448 20 1 0.000638605 -0.000371256 0.000174526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330781 RMS 0.000313236 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000803( 1) 3 C 2 -0.000220( 2) 1 -0.000072( 20) 4 C 3 -0.001259( 3) 2 -0.002961( 21) 1 0.006551( 38) 0 5 C 4 -0.001203( 4) 3 -0.003360( 22) 2 0.003160( 39) 0 6 C 1 0.000864( 5) 2 0.002114( 23) 3 0.003936( 40) 0 7 H 6 0.000004( 6) 1 -0.000062( 24) 2 -0.000059( 41) 0 8 C 5 -0.000822( 7) 6 0.003172( 25) 1 0.000206( 42) 0 9 C 8 -0.000468( 8) 5 -0.001939( 26) 6 -0.003287( 43) 0 10 H 9 -0.000028( 9) 8 -0.000066( 27) 5 0.000440( 44) 0 11 H 9 -0.000080( 10) 8 0.000207( 28) 5 0.000136( 45) 0 12 H 8 -0.000055( 11) 5 -0.000017( 29) 6 -0.000322( 46) 0 13 H 4 0.000000( 12) 5 -0.000102( 30) 6 -0.000022( 47) 0 14 H 3 -0.000015( 13) 4 -0.000094( 31) 5 0.000080( 48) 0 15 H 2 -0.000015( 14) 1 0.000068( 32) 6 -0.000075( 49) 0 16 H 1 -0.000005( 15) 2 -0.000055( 33) 3 0.000019( 50) 0 17 H 8 -0.000147( 16) 2 0.000207( 34) 3 -0.000395( 51) 0 18 B 9 -0.000031( 17) 2 -0.002256( 35) 3 0.004426( 52) 0 19 H 18 -0.000449( 18) 1 -0.001642( 36) 2 0.001918( 53) 0 20 H 18 0.000048( 19) 19 -0.000689( 37) 1 -0.001292( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006550970 RMS 0.001705115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 20 Point Number: 234 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.31091 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453781 -0.169570 -0.191918 2 6 0 -2.349373 -0.089564 1.194734 3 6 0 -1.091691 -0.007644 1.776944 4 6 0 0.056075 -0.012240 0.984060 5 6 0 -0.033099 -0.102852 -0.404444 6 6 0 -1.308972 -0.176351 -0.976163 7 1 0 -1.402262 -0.249899 -2.055058 8 6 0 1.170280 -0.152081 -1.330840 9 6 0 2.567527 -0.323552 -0.663953 10 1 0 3.228044 -0.748675 -1.429474 11 1 0 2.498832 -1.055022 0.144499 12 1 0 1.013756 -0.981917 -2.025723 13 1 0 1.025044 0.049206 1.463948 14 1 0 -0.995851 0.057837 2.854582 15 1 0 -3.239997 -0.091279 1.811693 16 1 0 -3.428592 -0.232789 -0.661530 17 1 0 1.169110 0.748707 -1.955796 18 5 0 3.148524 1.060039 -0.236570 19 1 0 3.502047 1.820654 -1.088013 20 1 0 3.231565 1.413426 0.900263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.399568 1.388325 0.000000 4 C 2.776158 2.415894 1.395010 0.000000 5 C 2.430909 2.814725 2.426548 1.394312 0.000000 6 C 1.387686 2.408892 2.766816 2.394318 1.400042 7 H 2.140896 3.388787 3.852192 3.379270 2.149595 8 C 3.798851 4.332481 3.846517 2.572891 1.519459 9 C 5.045797 5.261690 4.409949 3.019976 2.622844 10 H 5.843804 6.199071 5.430502 4.053254 3.478912 11 H 5.042378 5.053731 4.080898 2.785556 2.760189 12 H 4.005816 4.741126 4.454480 3.303970 2.120662 13 H 3.859013 3.387983 2.140506 1.083037 2.152597 14 H 3.385031 2.146822 1.083871 2.147164 3.402053 15 H 2.153769 1.083444 2.150214 3.399310 3.898152 16 H 1.083876 2.151962 3.384960 3.859988 3.407689 17 H 4.132776 4.796693 4.429067 3.234291 2.139428 18 B 5.735831 5.796300 4.813898 3.493274 3.391640 19 H 6.343174 6.564982 5.714287 4.419017 4.082205 20 H 6.001824 5.787276 4.634495 3.481851 3.828758 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 C 2.504611 2.674329 0.000000 9 C 3.891837 4.207116 1.557703 0.000000 10 H 4.595385 4.698922 2.144772 1.096829 0.000000 11 H 4.065380 4.550254 2.181050 1.092412 1.761530 12 H 2.673122 2.524650 1.093614 2.168425 2.304992 13 H 3.384176 4.285403 2.805788 2.654461 3.723132 14 H 3.850649 4.936035 4.717409 5.022272 6.069999 15 H 3.392379 4.284180 5.415695 6.317445 7.264495 16 H 2.143587 2.459314 4.648022 5.996806 6.720616 17 H 2.820693 2.760258 1.096353 2.184987 2.599688 18 B 4.684542 5.072721 2.565173 1.560300 2.168130 19 H 5.210225 5.410602 3.063949 2.377135 2.606362 20 H 5.163801 5.742206 3.417240 2.429981 3.178422 11 12 13 14 15 11 H 0.000000 12 H 2.630715 0.000000 13 H 2.265461 3.638838 0.000000 14 H 4.560244 5.379312 2.453153 0.000000 15 H 6.053304 5.797708 4.281499 2.479121 0.000000 16 H 6.038220 4.707087 4.942878 4.285526 2.484436 17 H 3.071293 1.738989 3.493523 5.320160 5.860015 18 B 2.245172 3.453677 2.902191 5.266449 6.806917 19 H 3.285581 3.863327 3.973169 6.235597 7.584124 20 H 2.683527 4.383804 2.654726 4.850570 6.706411 16 17 18 19 20 16 H 0.000000 17 H 4.876200 0.000000 18 B 6.716431 2.640217 0.000000 19 H 7.241013 2.710112 1.195186 0.000000 20 H 7.036114 3.585058 1.193385 2.047495 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8353232 1.0233531 0.8551639 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6755605290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000057 -0.000038 -0.000004 Rot= 1.000000 -0.000027 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399086108 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17241110D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.99D-02 5.80D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.48D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.16D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.32D-12 2.85D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.49D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011993 0.000103323 0.000116158 2 6 0.000245155 0.000339416 0.000093345 3 6 0.000349584 0.000359714 -0.000153507 4 6 0.000213773 0.000059073 -0.000377602 5 6 -0.000036540 -0.000257461 -0.000351317 6 6 -0.000165880 -0.000183852 -0.000088007 7 1 -0.000030667 -0.000033586 -0.000004611 8 6 -0.000168359 -0.001032494 -0.000496799 9 6 -0.000412569 0.000662781 -0.000170994 10 1 0.000056605 0.000241308 -0.000051297 11 1 0.000080100 -0.000061527 -0.000113256 12 1 -0.000003775 -0.000173210 0.000058550 13 1 0.000026072 -0.000013225 -0.000043415 14 1 0.000046608 0.000045446 -0.000015401 15 1 0.000029916 0.000043184 0.000021279 16 1 -0.000008994 0.000011327 0.000025953 17 1 -0.000031060 -0.000151199 -0.000129424 18 5 -0.000224235 0.000106172 0.001340379 19 1 -0.000612416 0.000314012 0.000172155 20 1 0.000658674 -0.000379202 0.000167811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340379 RMS 0.000317729 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000819( 1) 3 C 2 -0.000221( 2) 1 -0.000038( 20) 4 C 3 -0.001282( 3) 2 -0.002982( 21) 1 0.006604( 38) 0 5 C 4 -0.001229( 4) 3 -0.003405( 22) 2 0.003189( 39) 0 6 C 1 0.000882( 5) 2 0.002153( 23) 3 0.003989( 40) 0 7 H 6 0.000004( 6) 1 -0.000063( 24) 2 -0.000060( 41) 0 8 C 5 -0.000832( 7) 6 0.003232( 25) 1 0.000206( 42) 0 9 C 8 -0.000473( 8) 5 -0.001967( 26) 6 -0.003330( 43) 0 10 H 9 -0.000030( 9) 8 -0.000063( 27) 5 0.000448( 44) 0 11 H 9 -0.000081( 10) 8 0.000211( 28) 5 0.000136( 45) 0 12 H 8 -0.000056( 11) 5 -0.000016( 29) 6 -0.000325( 46) 0 13 H 4 0.000000( 12) 5 -0.000103( 30) 6 -0.000024( 47) 0 14 H 3 -0.000015( 13) 4 -0.000095( 31) 5 0.000081( 48) 0 15 H 2 -0.000015( 14) 1 0.000068( 32) 6 -0.000077( 49) 0 16 H 1 -0.000005( 15) 2 -0.000055( 33) 3 0.000020( 50) 0 17 H 8 -0.000149( 16) 2 0.000209( 34) 3 -0.000397( 51) 0 18 B 9 -0.000033( 17) 2 -0.002237( 35) 3 0.004452( 52) 0 19 H 18 -0.000464( 18) 1 -0.001691( 36) 2 0.001955( 53) 0 20 H 18 0.000039( 19) 19 -0.000721( 37) 1 -0.001321( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006603923 RMS 0.001723917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 20 Point Number: 235 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.35070 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453797 -0.169430 -0.191762 2 6 0 -2.349044 -0.089107 1.194859 3 6 0 -1.091220 -0.007160 1.776737 4 6 0 0.056362 -0.012163 0.983551 5 6 0 -0.033149 -0.103201 -0.404918 6 6 0 -1.309196 -0.176599 -0.976282 7 1 0 -1.402754 -0.250437 -2.055134 8 6 0 1.170054 -0.153471 -1.331506 9 6 0 2.566964 -0.322651 -0.664176 10 1 0 3.228971 -0.744810 -1.430310 11 1 0 2.500113 -1.056024 0.142714 12 1 0 1.013694 -0.984703 -2.024796 13 1 0 1.025463 0.048989 1.463252 14 1 0 -0.995105 0.058565 2.854335 15 1 0 -3.239518 -0.090586 1.812034 16 1 0 -3.428736 -0.232606 -0.661115 17 1 0 1.168614 0.746291 -1.957867 18 5 0 3.148192 1.060172 -0.234620 19 1 0 3.492234 1.825854 -1.085428 20 1 0 3.242237 1.407408 0.903253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392891 0.000000 3 C 2.399570 1.388314 0.000000 4 C 2.776147 2.415895 1.395032 0.000000 5 C 2.430918 2.814757 2.426594 1.394326 0.000000 6 C 1.387672 2.408898 2.766828 2.394312 1.400051 7 H 2.140889 3.388797 3.852203 3.379260 2.149584 8 C 3.798891 4.332519 3.846550 2.572891 1.519471 9 C 5.045265 5.260959 4.409071 3.019029 2.622205 10 H 5.844563 6.199654 5.430776 4.053263 3.479154 11 H 5.043724 5.055320 4.082625 2.787216 2.761374 12 H 4.006018 4.740915 4.453977 3.303403 2.120597 13 H 3.859019 3.387979 2.140508 1.083056 2.152644 14 H 3.385037 2.146816 1.083871 2.147189 3.402096 15 H 2.153781 1.083444 2.150206 3.399317 3.898184 16 H 1.083877 2.151968 3.384956 3.859978 3.407697 17 H 4.132739 4.797029 4.429651 3.234856 2.139515 18 B 5.735507 5.795158 4.812211 3.491885 3.391662 19 H 6.335226 6.556471 5.706136 4.411825 4.075864 20 H 6.010847 5.795430 4.641426 3.488758 3.836848 6 7 8 9 10 6 C 0.000000 7 H 1.085415 0.000000 8 C 2.504676 2.674394 0.000000 9 C 3.891447 4.206975 1.557340 0.000000 10 H 4.596081 4.699754 2.144430 1.097010 0.000000 11 H 4.066494 4.551030 2.181051 1.092417 1.761389 12 H 2.673617 2.525725 1.093639 2.168467 2.306169 13 H 3.384206 4.285432 2.805810 2.653355 3.722669 14 H 3.850660 4.936046 4.717430 5.021313 6.070125 15 H 3.392380 4.284184 5.415730 6.316701 7.265132 16 H 2.143576 2.459311 4.648071 5.996378 6.721539 17 H 2.820422 2.759504 1.096313 2.184412 2.597454 18 B 4.684867 5.073764 2.566928 1.560303 2.166601 19 H 5.203409 5.404833 3.061176 2.376900 2.607022 20 H 5.172743 5.751212 3.424096 2.430213 3.174544 11 12 13 14 15 11 H 0.000000 12 H 2.629188 0.000000 13 H 2.267039 3.638013 0.000000 14 H 4.561990 5.378625 2.453140 0.000000 15 H 6.054921 5.797458 4.281494 2.479119 0.000000 16 H 6.039488 4.707490 4.942886 4.285526 2.484439 17 H 3.071428 1.739201 3.494393 5.320897 5.860388 18 B 2.245144 3.455767 2.900214 5.264197 6.805577 19 H 3.286009 3.863264 3.967112 6.227460 7.575256 20 H 2.682846 4.388858 2.659509 4.856044 6.714388 16 17 18 19 20 16 H 0.000000 17 H 4.876006 0.000000 18 B 6.716336 2.643262 0.000000 19 H 7.233058 2.706624 1.195202 0.000000 20 H 7.045479 3.594857 1.193387 2.047547 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8334487 1.0236482 0.8552442 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6772462256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000058 -0.000037 -0.000004 Rot= 1.000000 -0.000028 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399138279 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17405310D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.98D-02 5.78D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.17D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.30D-12 2.86D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.47D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000012411 0.000105823 0.000116334 2 6 0.000247562 0.000344535 0.000093176 3 6 0.000353109 0.000363350 -0.000156338 4 6 0.000215361 0.000056530 -0.000383091 5 6 -0.000037361 -0.000264445 -0.000356579 6 6 -0.000168177 -0.000186862 -0.000090124 7 1 -0.000031056 -0.000033960 -0.000004753 8 6 -0.000168554 -0.001045856 -0.000499962 9 6 -0.000428465 0.000678153 -0.000162119 10 1 0.000057968 0.000245834 -0.000049713 11 1 0.000081705 -0.000061489 -0.000114086 12 1 -0.000003349 -0.000174767 0.000058992 13 1 0.000026256 -0.000014045 -0.000043872 14 1 0.000047109 0.000045914 -0.000015674 15 1 0.000030221 0.000043893 0.000021401 16 1 -0.000009127 0.000011735 0.000026153 17 1 -0.000031292 -0.000152697 -0.000130020 18 5 -0.000219973 0.000105679 0.001349496 19 1 -0.000628224 0.000319737 0.000180246 20 1 0.000678697 -0.000387062 0.000160534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349496 RMS 0.000322175 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000836( 1) 3 C 2 -0.000222( 2) 1 -0.000002( 20) 4 C 3 -0.001305( 3) 2 -0.003002( 21) 1 0.006655( 38) 0 5 C 4 -0.001255( 4) 3 -0.003449( 22) 2 0.003218( 39) 0 6 C 1 0.000900( 5) 2 0.002193( 23) 3 0.004041( 40) 0 7 H 6 0.000005( 6) 1 -0.000064( 24) 2 -0.000061( 41) 0 8 C 5 -0.000842( 7) 6 0.003293( 25) 1 0.000207( 42) 0 9 C 8 -0.000477( 8) 5 -0.001995( 26) 6 -0.003372( 43) 0 10 H 9 -0.000032( 9) 8 -0.000060( 27) 5 0.000456( 44) 0 11 H 9 -0.000082( 10) 8 0.000214( 28) 5 0.000136( 45) 0 12 H 8 -0.000056( 11) 5 -0.000015( 29) 6 -0.000328( 46) 0 13 H 4 0.000000( 12) 5 -0.000104( 30) 6 -0.000025( 47) 0 14 H 3 -0.000015( 13) 4 -0.000096( 31) 5 0.000082( 48) 0 15 H 2 -0.000015( 14) 1 0.000069( 32) 6 -0.000078( 49) 0 16 H 1 -0.000005( 15) 2 -0.000056( 33) 3 0.000021( 50) 0 17 H 8 -0.000150( 16) 2 0.000210( 34) 3 -0.000399( 51) 0 18 B 9 -0.000036( 17) 2 -0.002217( 35) 3 0.004476( 52) 0 19 H 18 -0.000479( 18) 1 -0.001739( 36) 2 0.001992( 53) 0 20 H 18 0.000030( 19) 19 -0.000753( 37) 1 -0.001349( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006654561 RMS 0.001742342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 20 Point Number: 236 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.39049 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453814 -0.169290 -0.191610 2 6 0 -2.348717 -0.088651 1.194981 3 6 0 -1.090755 -0.006681 1.776530 4 6 0 0.056645 -0.012090 0.983045 5 6 0 -0.033198 -0.103553 -0.405389 6 6 0 -1.309418 -0.176847 -0.976402 7 1 0 -1.403242 -0.250971 -2.055210 8 6 0 1.169833 -0.154851 -1.332164 9 6 0 2.566392 -0.321749 -0.664383 10 1 0 3.229901 -0.740950 -1.431104 11 1 0 2.501394 -1.057004 0.140951 12 1 0 1.013639 -0.987457 -2.023881 13 1 0 1.025876 0.048763 1.462563 14 1 0 -0.994365 0.059286 2.854089 15 1 0 -3.239044 -0.089894 1.812369 16 1 0 -3.428880 -0.232419 -0.660705 17 1 0 1.168124 0.743899 -1.959906 18 5 0 3.147873 1.060302 -0.232697 19 1 0 3.482367 1.831043 -1.082766 20 1 0 3.253014 1.401386 0.906068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392904 0.000000 3 C 2.399572 1.388304 0.000000 4 C 2.776136 2.415895 1.395054 0.000000 5 C 2.430927 2.814789 2.426640 1.394340 0.000000 6 C 1.387659 2.408905 2.766840 2.394306 1.400059 7 H 2.140882 3.388807 3.852214 3.379249 2.149573 8 C 3.798933 4.332556 3.846582 2.572889 1.519483 9 C 5.044723 5.260216 4.408180 3.018068 2.621556 10 H 5.845319 6.200226 5.431034 4.053258 3.479394 11 H 5.045069 5.056903 4.084340 2.788865 2.762556 12 H 4.006226 4.740714 4.453484 3.302844 2.120536 13 H 3.859025 3.387973 2.140508 1.083074 2.152692 14 H 3.385043 2.146810 1.083871 2.147213 3.402140 15 H 2.153792 1.083444 2.150199 3.399323 3.898216 16 H 1.083877 2.151974 3.384952 3.859967 3.407705 17 H 4.132701 4.797356 4.430221 3.235408 2.139597 18 B 5.735196 5.794037 4.810552 3.490522 3.391695 19 H 6.327222 6.547893 5.697916 4.404575 4.069484 20 H 6.019950 5.803712 4.648514 3.495799 3.844990 6 7 8 9 10 6 C 0.000000 7 H 1.085414 0.000000 8 C 2.504743 2.674463 0.000000 9 C 3.891048 4.206828 1.556972 0.000000 10 H 4.596780 4.700596 2.144104 1.097194 0.000000 11 H 4.067609 4.551813 2.181055 1.092423 1.761241 12 H 2.674116 2.526799 1.093664 2.168511 2.307372 13 H 3.384235 4.285462 2.805830 2.652239 3.722188 14 H 3.850672 4.936056 4.717449 5.020341 6.070229 15 H 3.392382 4.284189 5.415764 6.315944 7.265758 16 H 2.143566 2.459308 4.648122 5.995939 6.722461 17 H 2.820154 2.758763 1.096273 2.183835 2.595252 18 B 4.685198 5.074804 2.568670 1.560301 2.165045 19 H 5.196550 5.399037 3.058396 2.376671 2.607724 20 H 5.181727 5.760223 3.430918 2.430424 3.170569 11 12 13 14 15 11 H 0.000000 12 H 2.627689 0.000000 13 H 2.268597 3.637196 0.000000 14 H 4.563722 5.377950 2.453126 0.000000 15 H 6.056531 5.797219 4.281487 2.479116 0.000000 16 H 6.040757 4.707899 4.942892 4.285526 2.484441 17 H 3.071557 1.739412 3.495246 5.321617 5.860751 18 B 2.245113 3.457833 2.898273 5.261978 6.804260 19 H 3.286427 3.863192 3.961006 6.219251 7.566318 20 H 2.682166 4.393856 2.664474 4.861712 6.722508 16 17 18 19 20 16 H 0.000000 17 H 4.875815 0.000000 18 B 6.716249 2.646274 0.000000 19 H 7.225050 2.703142 1.195218 0.000000 20 H 7.054914 3.604561 1.193389 2.047600 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8316051 1.0239397 0.8553239 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6791007139 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000058 -0.000036 -0.000004 Rot= 1.000000 -0.000028 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399191503 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17385734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.97D-02 5.76D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-04 4.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.18D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.29D-12 2.86D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.46D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000012849 0.000108269 0.000116485 2 6 0.000249908 0.000349655 0.000092971 3 6 0.000356562 0.000366925 -0.000159164 4 6 0.000216860 0.000053858 -0.000388532 5 6 -0.000038219 -0.000271514 -0.000361789 6 6 -0.000170466 -0.000189952 -0.000092248 7 1 -0.000031442 -0.000034336 -0.000004897 8 6 -0.000168637 -0.001058712 -0.000502883 9 6 -0.000444425 0.000693446 -0.000152979 10 1 0.000059358 0.000250324 -0.000048034 11 1 0.000083296 -0.000061417 -0.000114878 12 1 -0.000002894 -0.000176233 0.000059392 13 1 0.000026428 -0.000014867 -0.000044323 14 1 0.000047601 0.000046381 -0.000015947 15 1 0.000030519 0.000044608 0.000021518 16 1 -0.000009260 0.000012138 0.000026349 17 1 -0.000031523 -0.000154116 -0.000130549 18 5 -0.000215540 0.000105021 0.001358099 19 1 -0.000643900 0.000325334 0.000188721 20 1 0.000698622 -0.000394812 0.000152690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358099 RMS 0.000326563 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000853( 1) 3 C 2 -0.000223( 2) 1 0.000035( 20) 4 C 3 -0.001327( 3) 2 -0.003021( 21) 1 0.006703( 38) 0 5 C 4 -0.001280( 4) 3 -0.003493( 22) 2 0.003245( 39) 0 6 C 1 0.000918( 5) 2 0.002234( 23) 3 0.004092( 40) 0 7 H 6 0.000005( 6) 1 -0.000064( 24) 2 -0.000061( 41) 0 8 C 5 -0.000852( 7) 6 0.003354( 25) 1 0.000208( 42) 0 9 C 8 -0.000482( 8) 5 -0.002024( 26) 6 -0.003413( 43) 0 10 H 9 -0.000034( 9) 8 -0.000056( 27) 5 0.000463( 44) 0 11 H 9 -0.000082( 10) 8 0.000218( 28) 5 0.000136( 45) 0 12 H 8 -0.000057( 11) 5 -0.000014( 29) 6 -0.000330( 46) 0 13 H 4 0.000000( 12) 5 -0.000105( 30) 6 -0.000027( 47) 0 14 H 3 -0.000015( 13) 4 -0.000097( 31) 5 0.000083( 48) 0 15 H 2 -0.000015( 14) 1 0.000069( 32) 6 -0.000079( 49) 0 16 H 1 -0.000005( 15) 2 -0.000056( 33) 3 0.000021( 50) 0 17 H 8 -0.000152( 16) 2 0.000211( 34) 3 -0.000401( 51) 0 18 B 9 -0.000039( 17) 2 -0.002196( 35) 3 0.004498( 52) 0 19 H 18 -0.000494( 18) 1 -0.001786( 36) 2 0.002028( 53) 0 20 H 18 0.000020( 19) 19 -0.000785( 37) 1 -0.001377( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006702747 RMS 0.001760349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 20 Point Number: 237 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.43028 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453831 -0.169149 -0.191460 2 6 0 -2.348394 -0.088198 1.195101 3 6 0 -1.090294 -0.006207 1.776323 4 6 0 0.056925 -0.012023 0.982541 5 6 0 -0.033248 -0.103907 -0.405857 6 6 0 -1.309639 -0.177093 -0.976522 7 1 0 -1.403727 -0.251500 -2.055286 8 6 0 1.169616 -0.156221 -1.332812 9 6 0 2.565810 -0.320844 -0.664575 10 1 0 3.230834 -0.737097 -1.431856 11 1 0 2.502675 -1.057964 0.139210 12 1 0 1.013593 -0.990180 -2.022976 13 1 0 1.026284 0.048529 1.461881 14 1 0 -0.993632 0.060000 2.853843 15 1 0 -3.238575 -0.089206 1.812700 16 1 0 -3.429024 -0.232231 -0.660300 17 1 0 1.167640 0.741532 -1.961913 18 5 0 3.147566 1.060428 -0.230799 19 1 0 3.472450 1.836218 -1.080024 20 1 0 3.263891 1.395360 0.908706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392918 0.000000 3 C 2.399573 1.388293 0.000000 4 C 2.776123 2.415894 1.395076 0.000000 5 C 2.430935 2.814821 2.426686 1.394354 0.000000 6 C 1.387646 2.408912 2.766852 2.394300 1.400067 7 H 2.140876 3.388817 3.852225 3.379238 2.149561 8 C 3.798976 4.332594 3.846612 2.572885 1.519494 9 C 5.044169 5.259460 4.407275 3.017095 2.620896 10 H 5.846072 6.200787 5.431276 4.053239 3.479631 11 H 5.046413 5.058481 4.086045 2.790501 2.763735 12 H 4.006442 4.740523 4.453002 3.302294 2.120479 13 H 3.859030 3.387967 2.140508 1.083093 2.152740 14 H 3.385049 2.146805 1.083871 2.147238 3.402183 15 H 2.153804 1.083444 2.150191 3.399329 3.898247 16 H 1.083878 2.151979 3.384948 3.859955 3.407712 17 H 4.132662 4.797675 4.430778 3.235945 2.139675 18 B 5.734897 5.792936 4.808920 3.489184 3.391739 19 H 6.319164 6.539250 5.689629 4.397269 4.063065 20 H 6.029129 5.812118 4.655758 3.502971 3.853181 6 7 8 9 10 6 C 0.000000 7 H 1.085413 0.000000 8 C 2.504812 2.674535 0.000000 9 C 3.890640 4.206674 1.556599 0.000000 10 H 4.597481 4.701449 2.143792 1.097380 0.000000 11 H 4.068726 4.552601 2.181063 1.092429 1.761085 12 H 2.674619 2.527870 1.093690 2.168558 2.308599 13 H 3.384265 4.285491 2.805847 2.651111 3.721688 14 H 3.850684 4.936068 4.717465 5.019356 6.070313 15 H 3.392385 4.284195 5.415799 6.315174 7.266371 16 H 2.143555 2.459306 4.648176 5.995490 6.723384 17 H 2.819890 2.758035 1.096235 2.183256 2.593081 18 B 4.685535 5.075842 2.570400 1.560293 2.163462 19 H 5.189653 5.393217 3.055611 2.376449 2.608469 20 H 5.190748 5.769233 3.437702 2.430614 3.166496 11 12 13 14 15 11 H 0.000000 12 H 2.626216 0.000000 13 H 2.270136 3.636387 0.000000 14 H 4.565440 5.377286 2.453111 0.000000 15 H 6.058136 5.796991 4.281479 2.479114 0.000000 16 H 6.042028 4.708314 4.942898 4.285526 2.484442 17 H 3.071681 1.739622 3.496083 5.322320 5.861105 18 B 2.245079 3.459875 2.896367 5.259790 6.802965 19 H 3.286835 3.863115 3.954850 6.210970 7.557311 20 H 2.681487 4.398796 2.669615 4.867571 6.730765 16 17 18 19 20 16 H 0.000000 17 H 4.875626 0.000000 18 B 6.716172 2.649256 0.000000 19 H 7.216992 2.699669 1.195233 0.000000 20 H 7.064413 3.614168 1.193391 2.047657 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8297925 1.0242278 0.8554031 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6811276273 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000059 -0.000036 -0.000004 Rot= 1.000000 -0.000028 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399245773 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17309569D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 5.75D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.18D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.28D-12 2.86D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.44D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000013307 0.000110659 0.000116611 2 6 0.000252186 0.000354773 0.000092728 3 6 0.000359934 0.000370430 -0.000161980 4 6 0.000218264 0.000051053 -0.000393912 5 6 -0.000039115 -0.000278665 -0.000366933 6 6 -0.000172743 -0.000193120 -0.000094376 7 1 -0.000031825 -0.000034714 -0.000005042 8 6 -0.000168602 -0.001071029 -0.000505544 9 6 -0.000460401 0.000708626 -0.000143588 10 1 0.000060774 0.000254768 -0.000046262 11 1 0.000084871 -0.000061312 -0.000115632 12 1 -0.000002409 -0.000177603 0.000059748 13 1 0.000026588 -0.000015690 -0.000044768 14 1 0.000048085 0.000046845 -0.000016219 15 1 0.000030809 0.000045332 0.000021629 16 1 -0.000009394 0.000012538 0.000026541 17 1 -0.000031753 -0.000155452 -0.000131008 18 5 -0.000210953 0.000104203 0.001366158 19 1 -0.000659408 0.000330787 0.000197575 20 1 0.000718398 -0.000402429 0.000144275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366158 RMS 0.000330883 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000870( 1) 3 C 2 -0.000224( 2) 1 0.000074( 20) 4 C 3 -0.001350( 3) 2 -0.003038( 21) 1 0.006748( 38) 0 5 C 4 -0.001307( 4) 3 -0.003537( 22) 2 0.003272( 39) 0 6 C 1 0.000936( 5) 2 0.002274( 23) 3 0.004141( 40) 0 7 H 6 0.000005( 6) 1 -0.000065( 24) 2 -0.000062( 41) 0 8 C 5 -0.000862( 7) 6 0.003415( 25) 1 0.000210( 42) 0 9 C 8 -0.000486( 8) 5 -0.002052( 26) 6 -0.003453( 43) 0 10 H 9 -0.000037( 9) 8 -0.000053( 27) 5 0.000471( 44) 0 11 H 9 -0.000083( 10) 8 0.000221( 28) 5 0.000135( 45) 0 12 H 8 -0.000057( 11) 5 -0.000013( 29) 6 -0.000333( 46) 0 13 H 4 0.000000( 12) 5 -0.000106( 30) 6 -0.000028( 47) 0 14 H 3 -0.000016( 13) 4 -0.000098( 31) 5 0.000084( 48) 0 15 H 2 -0.000016( 14) 1 0.000070( 32) 6 -0.000080( 49) 0 16 H 1 -0.000005( 15) 2 -0.000057( 33) 3 0.000022( 50) 0 17 H 8 -0.000153( 16) 2 0.000211( 34) 3 -0.000402( 51) 0 18 B 9 -0.000041( 17) 2 -0.002173( 35) 3 0.004518( 52) 0 19 H 18 -0.000510( 18) 1 -0.001832( 36) 2 0.002062( 53) 0 20 H 18 0.000010( 19) 19 -0.000818( 37) 1 -0.001404( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006748342 RMS 0.001777891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 20 Point Number: 238 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.47007 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453848 -0.169008 -0.191312 2 6 0 -2.348075 -0.087747 1.195218 3 6 0 -1.089838 -0.005737 1.776117 4 6 0 0.057201 -0.011960 0.982041 5 6 0 -0.033298 -0.104263 -0.406324 6 6 0 -1.309858 -0.177339 -0.976642 7 1 0 -1.404208 -0.252024 -2.055364 8 6 0 1.169403 -0.157581 -1.333452 9 6 0 2.565219 -0.319937 -0.664750 10 1 0 3.231771 -0.733249 -1.432566 11 1 0 2.503956 -1.058904 0.137491 12 1 0 1.013556 -0.992871 -2.022084 13 1 0 1.026686 0.048286 1.461205 14 1 0 -0.992906 0.060708 2.853598 15 1 0 -3.238110 -0.088519 1.813026 16 1 0 -3.429166 -0.232039 -0.659899 17 1 0 1.167162 0.739190 -1.963888 18 5 0 3.147271 1.060551 -0.228926 19 1 0 3.462485 1.841378 -1.077198 20 1 0 3.274863 1.389333 0.911166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392931 0.000000 3 C 2.399575 1.388283 0.000000 4 C 2.776110 2.415893 1.395097 0.000000 5 C 2.430943 2.814854 2.426733 1.394369 0.000000 6 C 1.387632 2.408920 2.766865 2.394293 1.400075 7 H 2.140870 3.388827 3.852237 3.379227 2.149549 8 C 3.799021 4.332631 3.846641 2.572878 1.519506 9 C 5.043605 5.258692 4.406358 3.016110 2.620226 10 H 5.846823 6.201339 5.431503 4.053206 3.479867 11 H 5.047756 5.060052 4.087739 2.792125 2.764910 12 H 4.006665 4.740342 4.452531 3.301752 2.120426 13 H 3.859035 3.387959 2.140505 1.083111 2.152789 14 H 3.385056 2.146799 1.083871 2.147262 3.402228 15 H 2.153815 1.083444 2.150183 3.399334 3.898279 16 H 1.083878 2.151985 3.384944 3.859943 3.407719 17 H 4.132621 4.797985 4.431321 3.236469 2.139748 18 B 5.734610 5.791856 4.807313 3.487871 3.391795 19 H 6.311057 6.530544 5.681275 4.389907 4.056610 20 H 6.038379 5.820643 4.663151 3.510270 3.861416 6 7 8 9 10 6 C 0.000000 7 H 1.085412 0.000000 8 C 2.504883 2.674612 0.000000 9 C 3.890223 4.206515 1.556221 0.000000 10 H 4.598185 4.702314 2.143497 1.097570 0.000000 11 H 4.069844 4.553395 2.181075 1.092436 1.760922 12 H 2.675125 2.528941 1.093715 2.168606 2.309852 13 H 3.384294 4.285521 2.805861 2.649973 3.721170 14 H 3.850697 4.936079 4.717480 5.018358 6.070376 15 H 3.392387 4.284200 5.415834 6.314392 7.266974 16 H 2.143545 2.459304 4.648231 5.995031 6.724307 17 H 2.819629 2.757321 1.096199 2.182675 2.590944 18 B 4.685878 5.076877 2.572116 1.560281 2.161853 19 H 5.182720 5.387378 3.052822 2.376233 2.609256 20 H 5.199803 5.778240 3.444447 2.430784 3.162324 11 12 13 14 15 11 H 0.000000 12 H 2.624770 0.000000 13 H 2.271655 3.635586 0.000000 14 H 4.567145 5.376634 2.453093 0.000000 15 H 6.059734 5.796773 4.281469 2.479113 0.000000 16 H 6.043300 4.708735 4.942903 4.285526 2.484444 17 H 3.071799 1.739832 3.496905 5.323007 5.861451 18 B 2.245040 3.461892 2.894495 5.257633 6.801692 19 H 3.287231 3.863034 3.948643 6.202617 7.548236 20 H 2.680809 4.403676 2.674930 4.873617 6.739156 16 17 18 19 20 16 H 0.000000 17 H 4.875439 0.000000 18 B 6.716104 2.652206 0.000000 19 H 7.208887 2.696209 1.195248 0.000000 20 H 7.073974 3.623676 1.193393 2.047716 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8280113 1.0245123 0.8554818 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6833303237 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000059 -0.000035 -0.000004 Rot= 1.000000 -0.000028 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399301082 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17206868D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.96D-02 5.73D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.17D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.27D-12 2.86D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.42D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000013786 0.000112995 0.000116709 2 6 0.000254390 0.000359886 0.000092445 3 6 0.000363218 0.000373856 -0.000164781 4 6 0.000219565 0.000048110 -0.000399220 5 6 -0.000040049 -0.000285890 -0.000371997 6 6 -0.000175004 -0.000196363 -0.000096504 7 1 -0.000032204 -0.000035094 -0.000005187 8 6 -0.000168447 -0.001082772 -0.000507923 9 6 -0.000476342 0.000723660 -0.000133960 10 1 0.000062213 0.000259157 -0.000044399 11 1 0.000086429 -0.000061172 -0.000116346 12 1 -0.000001893 -0.000178873 0.000060062 13 1 0.000026734 -0.000016512 -0.000045206 14 1 0.000048558 0.000047306 -0.000016490 15 1 0.000031092 0.000046062 0.000021733 16 1 -0.000009528 0.000012934 0.000026727 17 1 -0.000031982 -0.000156702 -0.000131395 18 5 -0.000206229 0.000103228 0.001373637 19 1 -0.000674707 0.000336076 0.000206802 20 1 0.000737974 -0.000409888 0.000135290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373637 RMS 0.000335123 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000887( 1) 3 C 2 -0.000225( 2) 1 0.000114( 20) 4 C 3 -0.001373( 3) 2 -0.003054( 21) 1 0.006791( 38) 0 5 C 4 -0.001333( 4) 3 -0.003579( 22) 2 0.003297( 39) 0 6 C 1 0.000954( 5) 2 0.002314( 23) 3 0.004189( 40) 0 7 H 6 0.000005( 6) 1 -0.000066( 24) 2 -0.000063( 41) 0 8 C 5 -0.000871( 7) 6 0.003476( 25) 1 0.000212( 42) 0 9 C 8 -0.000490( 8) 5 -0.002080( 26) 6 -0.003492( 43) 0 10 H 9 -0.000039( 9) 8 -0.000049( 27) 5 0.000478( 44) 0 11 H 9 -0.000084( 10) 8 0.000224( 28) 5 0.000135( 45) 0 12 H 8 -0.000057( 11) 5 -0.000012( 29) 6 -0.000335( 46) 0 13 H 4 -0.000000( 12) 5 -0.000107( 30) 6 -0.000030( 47) 0 14 H 3 -0.000016( 13) 4 -0.000099( 31) 5 0.000085( 48) 0 15 H 2 -0.000016( 14) 1 0.000070( 32) 6 -0.000082( 49) 0 16 H 1 -0.000005( 15) 2 -0.000057( 33) 3 0.000023( 50) 0 17 H 8 -0.000154( 16) 2 0.000212( 34) 3 -0.000404( 51) 0 18 B 9 -0.000044( 17) 2 -0.002149( 35) 3 0.004537( 52) 0 19 H 18 -0.000525( 18) 1 -0.001878( 36) 2 0.002096( 53) 0 20 H 18 -0.000000( 19) 19 -0.000850( 37) 1 -0.001430( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006791199 RMS 0.001794922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 20 Point Number: 239 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.50986 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453865 -0.168866 -0.191168 2 6 0 -2.347758 -0.087298 1.195332 3 6 0 -1.089386 -0.005272 1.775911 4 6 0 0.057474 -0.011902 0.981543 5 6 0 -0.033348 -0.104622 -0.406788 6 6 0 -1.310077 -0.177584 -0.976763 7 1 0 -1.404686 -0.252545 -2.055442 8 6 0 1.169194 -0.158929 -1.334082 9 6 0 2.564618 -0.319029 -0.664910 10 1 0 3.232713 -0.729407 -1.433235 11 1 0 2.505236 -1.059825 0.135792 12 1 0 1.013527 -0.995531 -2.021203 13 1 0 1.027084 0.048037 1.460535 14 1 0 -0.992186 0.061410 2.853353 15 1 0 -3.237649 -0.087834 1.813348 16 1 0 -3.429308 -0.231846 -0.659504 17 1 0 1.166689 0.736872 -1.965832 18 5 0 3.146987 1.060670 -0.227078 19 1 0 3.452476 1.846523 -1.074286 20 1 0 3.285927 1.383305 0.913446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392944 0.000000 3 C 2.399576 1.388273 0.000000 4 C 2.776097 2.415892 1.395118 0.000000 5 C 2.430951 2.814886 2.426780 1.394384 0.000000 6 C 1.387619 2.408927 2.766877 2.394286 1.400083 7 H 2.140864 3.388838 3.852249 3.379215 2.149537 8 C 3.799067 4.332669 3.846668 2.572869 1.519517 9 C 5.043031 5.257912 4.405428 3.015113 2.619547 10 H 5.847573 6.201881 5.431715 4.053160 3.480101 11 H 5.049098 5.061618 4.089422 2.793738 2.766082 12 H 4.006895 4.740171 4.452070 3.301219 2.120378 13 H 3.859038 3.387950 2.140502 1.083129 2.152838 14 H 3.385062 2.146794 1.083871 2.147286 3.402272 15 H 2.153826 1.083444 2.150175 3.399339 3.898311 16 H 1.083879 2.151990 3.384940 3.859930 3.407726 17 H 4.132579 4.798287 4.431850 3.236980 2.139818 18 B 5.734335 5.790795 4.805731 3.486583 3.391862 19 H 6.302900 6.521775 5.672854 4.382489 4.050122 20 H 6.047695 5.829283 4.670691 3.517691 3.869693 6 7 8 9 10 6 C 0.000000 7 H 1.085412 0.000000 8 C 2.504957 2.674693 0.000000 9 C 3.889797 4.206349 1.555838 0.000000 10 H 4.598892 4.703190 2.143218 1.097763 0.000000 11 H 4.070963 4.554195 2.181089 1.092442 1.760752 12 H 2.675635 2.530010 1.093741 2.168656 2.311128 13 H 3.384323 4.285551 2.805871 2.648824 3.720635 14 H 3.850710 4.936091 4.717492 5.017347 6.070420 15 H 3.392390 4.284206 5.415869 6.313598 7.267565 16 H 2.143534 2.459302 4.648290 5.994563 6.725232 17 H 2.819372 2.756619 1.096164 2.182093 2.588839 18 B 4.686227 5.077911 2.573819 1.560263 2.160218 19 H 5.175754 5.381521 3.050034 2.376025 2.610087 20 H 5.208888 5.787240 3.451148 2.430933 3.158053 11 12 13 14 15 11 H 0.000000 12 H 2.623349 0.000000 13 H 2.273155 3.634792 0.000000 14 H 4.568836 5.375994 2.453074 0.000000 15 H 6.061327 5.796567 4.281458 2.479111 0.000000 16 H 6.044572 4.709163 4.942907 4.285525 2.484445 17 H 3.071913 1.740042 3.497710 5.323677 5.861787 18 B 2.244998 3.463885 2.892655 5.255505 6.800440 19 H 3.287615 3.862952 3.942385 6.194191 7.539094 20 H 2.680132 4.408495 2.680414 4.879846 6.747675 16 17 18 19 20 16 H 0.000000 17 H 4.875254 0.000000 18 B 6.716044 2.655126 0.000000 19 H 7.200737 2.692768 1.195262 0.000000 20 H 7.083591 3.633082 1.193395 2.047777 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8262615 1.0247934 0.8555599 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6857118691 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000060 -0.000034 -0.000003 Rot= 1.000000 -0.000028 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399357418 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17087202D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-02 5.71D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.16D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.26D-12 2.86D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.41D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000014284 0.000115274 0.000116779 2 6 0.000256512 0.000364991 0.000092121 3 6 0.000366402 0.000377195 -0.000167562 4 6 0.000220757 0.000045025 -0.000404440 5 6 -0.000041024 -0.000293186 -0.000376965 6 6 -0.000177245 -0.000199679 -0.000098629 7 1 -0.000032579 -0.000035475 -0.000005333 8 6 -0.000168167 -0.001093909 -0.000510000 9 6 -0.000492198 0.000738512 -0.000124111 10 1 0.000063671 0.000263480 -0.000042447 11 1 0.000087968 -0.000060998 -0.000117016 12 1 -0.000001346 -0.000180040 0.000060332 13 1 0.000026866 -0.000017332 -0.000045635 14 1 0.000049020 0.000047762 -0.000016759 15 1 0.000031365 0.000046800 0.000021830 16 1 -0.000009662 0.000013326 0.000026907 17 1 -0.000032212 -0.000157862 -0.000131707 18 5 -0.000201386 0.000102102 0.001380506 19 1 -0.000689759 0.000341186 0.000216394 20 1 0.000757301 -0.000417170 0.000125735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380506 RMS 0.000339273 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000905( 1) 3 C 2 -0.000225( 2) 1 0.000156( 20) 4 C 3 -0.001395( 3) 2 -0.003068( 21) 1 0.006831( 38) 0 5 C 4 -0.001359( 4) 3 -0.003621( 22) 2 0.003321( 39) 0 6 C 1 0.000973( 5) 2 0.002354( 23) 3 0.004235( 40) 0 7 H 6 0.000005( 6) 1 -0.000067( 24) 2 -0.000063( 41) 0 8 C 5 -0.000880( 7) 6 0.003537( 25) 1 0.000214( 42) 0 9 C 8 -0.000493( 8) 5 -0.002107( 26) 6 -0.003529( 43) 0 10 H 9 -0.000041( 9) 8 -0.000046( 27) 5 0.000486( 44) 0 11 H 9 -0.000084( 10) 8 0.000227( 28) 5 0.000134( 45) 0 12 H 8 -0.000058( 11) 5 -0.000011( 29) 6 -0.000337( 46) 0 13 H 4 -0.000000( 12) 5 -0.000108( 30) 6 -0.000031( 47) 0 14 H 3 -0.000016( 13) 4 -0.000100( 31) 5 0.000085( 48) 0 15 H 2 -0.000016( 14) 1 0.000071( 32) 6 -0.000083( 49) 0 16 H 1 -0.000005( 15) 2 -0.000058( 33) 3 0.000024( 50) 0 17 H 8 -0.000155( 16) 2 0.000213( 34) 3 -0.000405( 51) 0 18 B 9 -0.000048( 17) 2 -0.002124( 35) 3 0.004553( 52) 0 19 H 18 -0.000541( 18) 1 -0.001922( 36) 2 0.002128( 53) 0 20 H 18 -0.000011( 19) 19 -0.000883( 37) 1 -0.001456( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006831165 RMS 0.001811394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 20 Point Number: 240 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.54965 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453883 -0.168725 -0.191026 2 6 0 -2.347445 -0.086851 1.195444 3 6 0 -1.088938 -0.004811 1.775706 4 6 0 0.057743 -0.011849 0.981047 5 6 0 -0.033398 -0.104983 -0.407249 6 6 0 -1.310294 -0.177829 -0.976884 7 1 0 -1.405161 -0.253063 -2.055521 8 6 0 1.168990 -0.160267 -1.334704 9 6 0 2.564009 -0.318118 -0.665055 10 1 0 3.233659 -0.725570 -1.433863 11 1 0 2.506515 -1.060726 0.134114 12 1 0 1.013506 -0.998159 -2.020334 13 1 0 1.027476 0.047779 1.459871 14 1 0 -0.991472 0.062105 2.853109 15 1 0 -3.237193 -0.087150 1.813665 16 1 0 -3.429449 -0.231650 -0.659113 17 1 0 1.166222 0.734579 -1.967746 18 5 0 3.146715 1.060785 -0.225253 19 1 0 3.442425 1.851652 -1.071285 20 1 0 3.297076 1.377278 0.915545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392958 0.000000 3 C 2.399578 1.388262 0.000000 4 C 2.776082 2.415889 1.395138 0.000000 5 C 2.430959 2.814918 2.426827 1.394399 0.000000 6 C 1.387607 2.408935 2.766891 2.394279 1.400090 7 H 2.140858 3.388849 3.852262 3.379203 2.149525 8 C 3.799115 4.332707 3.846694 2.572858 1.519528 9 C 5.042446 5.257121 4.404486 3.014104 2.618858 10 H 5.848320 6.202413 5.431912 4.053101 3.480334 11 H 5.050439 5.063179 4.091096 2.795339 2.767251 12 H 4.007133 4.740011 4.451621 3.300694 2.120334 13 H 3.859040 3.387940 2.140497 1.083148 2.152888 14 H 3.385068 2.146789 1.083871 2.147310 3.402317 15 H 2.153837 1.083444 2.150168 3.399343 3.898344 16 H 1.083880 2.151995 3.384936 3.859916 3.407733 17 H 4.132535 4.798580 4.432366 3.237477 2.139884 18 B 5.734070 5.789753 4.804174 3.485319 3.391940 19 H 6.294698 6.512944 5.664367 4.375017 4.043601 20 H 6.057075 5.838033 4.678372 3.525229 3.878008 6 7 8 9 10 6 C 0.000000 7 H 1.085411 0.000000 8 C 2.505033 2.674778 0.000000 9 C 3.889363 4.206178 1.555450 0.000000 10 H 4.599604 4.704079 2.142955 1.097959 0.000000 11 H 4.072083 4.555000 2.181107 1.092449 1.760574 12 H 2.676149 2.531078 1.093767 2.168708 2.312429 13 H 3.384352 4.285581 2.805879 2.647664 3.720082 14 H 3.850723 4.936103 4.717502 5.016323 6.070444 15 H 3.392393 4.284212 5.415905 6.312793 7.268146 16 H 2.143524 2.459301 4.648350 5.994085 6.726158 17 H 2.819118 2.755930 1.096130 2.181510 2.586767 18 B 4.686581 5.078941 2.575509 1.560239 2.158556 19 H 5.168756 5.375651 3.047247 2.375824 2.610962 20 H 5.217998 5.796229 3.457805 2.431060 3.153682 11 12 13 14 15 11 H 0.000000 12 H 2.621953 0.000000 13 H 2.274636 3.634007 0.000000 14 H 4.570514 5.375365 2.453053 0.000000 15 H 6.062914 5.796372 4.281446 2.479109 0.000000 16 H 6.045846 4.709598 4.942910 4.285525 2.484446 17 H 3.072023 1.740250 3.498499 5.324331 5.862113 18 B 2.244952 3.465855 2.890847 5.253406 6.799208 19 H 3.287987 3.862870 3.936075 6.185692 7.529886 20 H 2.679456 4.413250 2.686064 4.886254 6.756319 16 17 18 19 20 16 H 0.000000 17 H 4.875070 0.000000 18 B 6.715993 2.658015 0.000000 19 H 7.192544 2.689348 1.195275 0.000000 20 H 7.093260 3.642385 1.193397 2.047840 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8245434 1.0250710 0.8556375 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6882750174 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000061 -0.000034 -0.000003 Rot= 1.000000 -0.000028 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399414769 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16954515D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.15D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.25D-12 2.85D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.39D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000014804 0.000117496 0.000116817 2 6 0.000258546 0.000370085 0.000091754 3 6 0.000369477 0.000380438 -0.000170317 4 6 0.000221832 0.000041793 -0.000409561 5 6 -0.000042038 -0.000300546 -0.000381824 6 6 -0.000179461 -0.000203066 -0.000100747 7 1 -0.000032948 -0.000035856 -0.000005479 8 6 -0.000167760 -0.001104408 -0.000511756 9 6 -0.000507918 0.000753151 -0.000114061 10 1 0.000065147 0.000267728 -0.000040409 11 1 0.000089487 -0.000060789 -0.000117642 12 1 -0.000000766 -0.000181100 0.000060558 13 1 0.000026984 -0.000018148 -0.000046054 14 1 0.000049468 0.000048213 -0.000017026 15 1 0.000031627 0.000047545 0.000021919 16 1 -0.000009795 0.000013714 0.000027081 17 1 -0.000032441 -0.000158929 -0.000131943 18 5 -0.000196444 0.000100833 0.001386732 19 1 -0.000704529 0.000346101 0.000226341 20 1 0.000776335 -0.000424255 0.000115615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386732 RMS 0.000343322 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000922( 1) 3 C 2 -0.000226( 2) 1 0.000200( 20) 4 C 3 -0.001418( 3) 2 -0.003081( 21) 1 0.006868( 38) 0 5 C 4 -0.001386( 4) 3 -0.003661( 22) 2 0.003343( 39) 0 6 C 1 0.000991( 5) 2 0.002394( 23) 3 0.004280( 40) 0 7 H 6 0.000005( 6) 1 -0.000067( 24) 2 -0.000064( 41) 0 8 C 5 -0.000889( 7) 6 0.003597( 25) 1 0.000217( 42) 0 9 C 8 -0.000497( 8) 5 -0.002134( 26) 6 -0.003565( 43) 0 10 H 9 -0.000043( 9) 8 -0.000042( 27) 5 0.000493( 44) 0 11 H 9 -0.000085( 10) 8 0.000230( 28) 5 0.000134( 45) 0 12 H 8 -0.000058( 11) 5 -0.000010( 29) 6 -0.000339( 46) 0 13 H 4 -0.000000( 12) 5 -0.000109( 30) 6 -0.000033( 47) 0 14 H 3 -0.000017( 13) 4 -0.000101( 31) 5 0.000086( 48) 0 15 H 2 -0.000016( 14) 1 0.000071( 32) 6 -0.000084( 49) 0 16 H 1 -0.000005( 15) 2 -0.000058( 33) 3 0.000024( 50) 0 17 H 8 -0.000156( 16) 2 0.000213( 34) 3 -0.000406( 51) 0 18 B 9 -0.000051( 17) 2 -0.002098( 35) 3 0.004568( 52) 0 19 H 18 -0.000557( 18) 1 -0.001965( 36) 2 0.002159( 53) 0 20 H 18 -0.000023( 19) 19 -0.000915( 37) 1 -0.001481( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006868089 RMS 0.001827258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 20 Point Number: 241 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.58944 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453901 -0.168583 -0.190886 2 6 0 -2.347134 -0.086405 1.195554 3 6 0 -1.088494 -0.004353 1.775500 4 6 0 0.058009 -0.011801 0.980554 5 6 0 -0.033449 -0.105347 -0.407709 6 6 0 -1.310510 -0.178075 -0.977006 7 1 0 -1.405632 -0.253576 -2.055600 8 6 0 1.168789 -0.161595 -1.335317 9 6 0 2.563392 -0.317206 -0.665186 10 1 0 3.234609 -0.721739 -1.434451 11 1 0 2.507795 -1.061608 0.132456 12 1 0 1.013494 -1.000757 -2.019477 13 1 0 1.027863 0.047515 1.459212 14 1 0 -0.990764 0.062795 2.852865 15 1 0 -3.236741 -0.086467 1.813978 16 1 0 -3.429590 -0.231452 -0.658726 17 1 0 1.165759 0.732311 -1.969629 18 5 0 3.146454 1.060897 -0.223453 19 1 0 3.432336 1.856763 -1.068191 20 1 0 3.308307 1.371253 0.917461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392971 0.000000 3 C 2.399579 1.388252 0.000000 4 C 2.776066 2.415886 1.395158 0.000000 5 C 2.430967 2.814951 2.426875 1.394414 0.000000 6 C 1.387594 2.408944 2.766905 2.394271 1.400097 7 H 2.140853 3.388860 3.852275 3.379191 2.149513 8 C 3.799165 4.332745 3.846718 2.572844 1.519539 9 C 5.041853 5.256319 4.403533 3.013084 2.618160 10 H 5.849067 6.202938 5.432095 4.053030 3.480567 11 H 5.051779 5.064734 4.092759 2.796930 2.768417 12 H 4.007379 4.739861 4.451182 3.300177 2.120293 13 H 3.859042 3.387928 2.140490 1.083166 2.152939 14 H 3.385074 2.146784 1.083871 2.147333 3.402362 15 H 2.153848 1.083444 2.150160 3.399346 3.898376 16 H 1.083880 2.152000 3.384931 3.859901 3.407739 17 H 4.132490 4.798864 4.432869 3.237961 2.139945 18 B 5.733817 5.788730 4.802641 3.484079 3.392029 19 H 6.286452 6.504054 5.655815 4.367490 4.037051 20 H 6.066512 5.846890 4.686191 3.532882 3.886356 6 7 8 9 10 6 C 0.000000 7 H 1.085410 0.000000 8 C 2.505111 2.674867 0.000000 9 C 3.888921 4.206002 1.555059 0.000000 10 H 4.600319 4.704981 2.142709 1.098157 0.000000 11 H 4.073204 4.555811 2.181127 1.092456 1.760389 12 H 2.676667 2.532145 1.093793 2.168762 2.313754 13 H 3.384381 4.285611 2.805883 2.646495 3.719512 14 H 3.850736 4.936116 4.717509 5.015288 6.070450 15 H 3.392396 4.284218 5.415940 6.311976 7.268717 16 H 2.143514 2.459299 4.648414 5.993599 6.727086 17 H 2.818867 2.755253 1.096097 2.180925 2.584728 18 B 4.686942 5.079970 2.577186 1.560210 2.156868 19 H 5.161731 5.369772 3.044465 2.375630 2.611880 20 H 5.227131 5.805204 3.464415 2.431165 3.149213 11 12 13 14 15 11 H 0.000000 12 H 2.620582 0.000000 13 H 2.276100 3.633229 0.000000 14 H 4.572180 5.374748 2.453031 0.000000 15 H 6.064496 5.796189 4.281432 2.479108 0.000000 16 H 6.047121 4.710040 4.942911 4.285525 2.484447 17 H 3.072128 1.740458 3.499273 5.324969 5.862430 18 B 2.244902 3.467800 2.889071 5.251335 6.797996 19 H 3.288346 3.862792 3.929712 6.177121 7.520614 20 H 2.678781 4.417941 2.691877 4.892838 6.765083 16 17 18 19 20 16 H 0.000000 17 H 4.874889 0.000000 18 B 6.715950 2.660875 0.000000 19 H 7.184312 2.685955 1.195289 0.000000 20 H 7.102977 3.651582 1.193399 2.047906 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8228572 1.0253453 0.8557147 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6910221902 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000061 -0.000033 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399473118 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16810914D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.94D-02 5.68D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-04 4.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.13D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.24D-12 2.85D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.38D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000015345 0.000119660 0.000116822 2 6 0.000260484 0.000375166 0.000091341 3 6 0.000372433 0.000383577 -0.000173040 4 6 0.000222785 0.000038412 -0.000414567 5 6 -0.000043094 -0.000307963 -0.000386558 6 6 -0.000181649 -0.000206521 -0.000102854 7 1 -0.000033310 -0.000036238 -0.000005624 8 6 -0.000167224 -0.001114239 -0.000513173 9 6 -0.000523455 0.000767544 -0.000103827 10 1 0.000066637 0.000271893 -0.000038290 11 1 0.000090985 -0.000060543 -0.000118221 12 1 -0.000000153 -0.000182050 0.000060741 13 1 0.000027086 -0.000018960 -0.000046462 14 1 0.000049902 0.000048659 -0.000017290 15 1 0.000031879 0.000048297 0.000022000 16 1 -0.000009929 0.000014099 0.000027249 17 1 -0.000032671 -0.000159900 -0.000132101 18 5 -0.000191419 0.000099429 0.001392286 19 1 -0.000718981 0.000350808 0.000236632 20 1 0.000795038 -0.000431128 0.000104936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392286 RMS 0.000347260 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000939( 1) 3 C 2 -0.000226( 2) 1 0.000246( 20) 4 C 3 -0.001440( 3) 2 -0.003092( 21) 1 0.006902( 38) 0 5 C 4 -0.001412( 4) 3 -0.003701( 22) 2 0.003365( 39) 0 6 C 1 0.001009( 5) 2 0.002434( 23) 3 0.004322( 40) 0 7 H 6 0.000005( 6) 1 -0.000068( 24) 2 -0.000065( 41) 0 8 C 5 -0.000898( 7) 6 0.003658( 25) 1 0.000220( 42) 0 9 C 8 -0.000500( 8) 5 -0.002160( 26) 6 -0.003600( 43) 0 10 H 9 -0.000045( 9) 8 -0.000037( 27) 5 0.000500( 44) 0 11 H 9 -0.000085( 10) 8 0.000234( 28) 5 0.000133( 45) 0 12 H 8 -0.000058( 11) 5 -0.000009( 29) 6 -0.000341( 46) 0 13 H 4 -0.000000( 12) 5 -0.000110( 30) 6 -0.000034( 47) 0 14 H 3 -0.000017( 13) 4 -0.000102( 31) 5 0.000087( 48) 0 15 H 2 -0.000016( 14) 1 0.000072( 32) 6 -0.000086( 49) 0 16 H 1 -0.000005( 15) 2 -0.000058( 33) 3 0.000025( 50) 0 17 H 8 -0.000157( 16) 2 0.000213( 34) 3 -0.000406( 51) 0 18 B 9 -0.000054( 17) 2 -0.002070( 35) 3 0.004580( 52) 0 19 H 18 -0.000573( 18) 1 -0.002006( 36) 2 0.002189( 53) 0 20 H 18 -0.000035( 19) 19 -0.000947( 37) 1 -0.001504( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006901819 RMS 0.001842464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 20 Point Number: 242 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.62923 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453919 -0.168441 -0.190748 2 6 0 -2.346826 -0.085960 1.195661 3 6 0 -1.088054 -0.003900 1.775295 4 6 0 0.058272 -0.011758 0.980063 5 6 0 -0.033500 -0.105714 -0.408167 6 6 0 -1.310725 -0.178320 -0.977128 7 1 0 -1.406102 -0.254087 -2.055680 8 6 0 1.168593 -0.162911 -1.335921 9 6 0 2.562767 -0.316292 -0.665302 10 1 0 3.235565 -0.717914 -1.434999 11 1 0 2.509074 -1.062472 0.130817 12 1 0 1.013492 -1.003323 -2.018631 13 1 0 1.028245 0.047243 1.458558 14 1 0 -0.990062 0.063480 2.852622 15 1 0 -3.236293 -0.085786 1.814287 16 1 0 -3.429731 -0.231251 -0.658343 17 1 0 1.165300 0.730067 -1.971483 18 5 0 3.146204 1.061005 -0.221675 19 1 0 3.422212 1.861856 -1.065003 20 1 0 3.319616 1.365231 0.919193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392983 0.000000 3 C 2.399581 1.388242 0.000000 4 C 2.776050 2.415882 1.395177 0.000000 5 C 2.430974 2.814983 2.426923 1.394429 0.000000 6 C 1.387582 2.408952 2.766919 2.394263 1.400104 7 H 2.140848 3.388872 3.852288 3.379179 2.149500 8 C 3.799217 4.332782 3.846740 2.572828 1.519549 9 C 5.041250 5.255506 4.402567 3.012053 2.617454 10 H 5.849813 6.203454 5.432264 4.052947 3.480799 11 H 5.053118 5.066284 4.094413 2.798509 2.769580 12 H 4.007633 4.739722 4.450755 3.299669 2.120257 13 H 3.859042 3.387915 2.140482 1.083184 2.152989 14 H 3.385080 2.146779 1.083870 2.147357 3.402408 15 H 2.153859 1.083443 2.150152 3.399348 3.898408 16 H 1.083881 2.152004 3.384927 3.859885 3.407745 17 H 4.132443 4.799139 4.433358 3.238432 2.140003 18 B 5.733574 5.787724 4.801131 3.482861 3.392128 19 H 6.278164 6.495105 5.647197 4.359910 4.030473 20 H 6.076004 5.855848 4.694144 3.540645 3.894734 6 7 8 9 10 6 C 0.000000 7 H 1.085409 0.000000 8 C 2.505192 2.674961 0.000000 9 C 3.888472 4.205822 1.554663 0.000000 10 H 4.601039 4.705896 2.142480 1.098358 0.000000 11 H 4.074326 4.556628 2.181151 1.092463 1.760196 12 H 2.677189 2.533211 1.093820 2.168816 2.315102 13 H 3.384410 4.285641 2.805883 2.645316 3.718925 14 H 3.850750 4.936129 4.717514 5.014241 6.070436 15 H 3.392400 4.284224 5.415975 6.311149 7.269278 16 H 2.143504 2.459298 4.648479 5.993105 6.728016 17 H 2.818618 2.754588 1.096066 2.180341 2.582724 18 B 4.687307 5.080996 2.578849 1.560176 2.155155 19 H 5.154680 5.363886 3.041690 2.375444 2.612843 20 H 5.236281 5.814161 3.470974 2.431248 3.144643 11 12 13 14 15 11 H 0.000000 12 H 2.619235 0.000000 13 H 2.277547 3.632458 0.000000 14 H 4.573833 5.374142 2.453007 0.000000 15 H 6.066072 5.796017 4.281417 2.479107 0.000000 16 H 6.048397 4.710489 4.942912 4.285524 2.484448 17 H 3.072229 1.740665 3.500031 5.325590 5.862738 18 B 2.244847 3.469721 2.887325 5.249291 6.796804 19 H 3.288693 3.862718 3.923296 6.168476 7.511279 20 H 2.678108 4.422564 2.697848 4.899595 6.773964 16 17 18 19 20 16 H 0.000000 17 H 4.874708 0.000000 18 B 6.715915 2.663705 0.000000 19 H 7.176043 2.682592 1.195301 0.000000 20 H 7.112739 3.660671 1.193401 2.047973 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8212031 1.0256161 0.8557914 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6939554541 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000062 -0.000032 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399532448 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16657851D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 5.67D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-04 4.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.10D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.23D-12 2.85D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000015907 0.000121766 0.000116792 2 6 0.000262319 0.000380229 0.000090882 3 6 0.000375259 0.000386603 -0.000175725 4 6 0.000223608 0.000034877 -0.000419445 5 6 -0.000044192 -0.000315430 -0.000391153 6 6 -0.000183803 -0.000210041 -0.000104945 7 1 -0.000033666 -0.000036618 -0.000005770 8 6 -0.000166559 -0.001123373 -0.000514233 9 6 -0.000538762 0.000781662 -0.000093431 10 1 0.000068136 0.000275964 -0.000036094 11 1 0.000092460 -0.000060261 -0.000118752 12 1 0.000000493 -0.000182886 0.000060880 13 1 0.000027171 -0.000019766 -0.000046858 14 1 0.000050320 0.000049098 -0.000017550 15 1 0.000032119 0.000049056 0.000022071 16 1 -0.000010062 0.000014479 0.000027408 17 1 -0.000032901 -0.000160772 -0.000132178 18 5 -0.000186324 0.000097895 0.001397143 19 1 -0.000733083 0.000355294 0.000247255 20 1 0.000813375 -0.000437777 0.000093704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397143 RMS 0.000351076 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000957( 1) 3 C 2 -0.000226( 2) 1 0.000293( 20) 4 C 3 -0.001462( 3) 2 -0.003100( 21) 1 0.006932( 38) 0 5 C 4 -0.001438( 4) 3 -0.003739( 22) 2 0.003384( 39) 0 6 C 1 0.001027( 5) 2 0.002473( 23) 3 0.004362( 40) 0 7 H 6 0.000006( 6) 1 -0.000069( 24) 2 -0.000065( 41) 0 8 C 5 -0.000906( 7) 6 0.003717( 25) 1 0.000223( 42) 0 9 C 8 -0.000502( 8) 5 -0.002186( 26) 6 -0.003633( 43) 0 10 H 9 -0.000047( 9) 8 -0.000033( 27) 5 0.000507( 44) 0 11 H 9 -0.000086( 10) 8 0.000237( 28) 5 0.000132( 45) 0 12 H 8 -0.000058( 11) 5 -0.000007( 29) 6 -0.000343( 46) 0 13 H 4 -0.000001( 12) 5 -0.000111( 30) 6 -0.000035( 47) 0 14 H 3 -0.000017( 13) 4 -0.000103( 31) 5 0.000088( 48) 0 15 H 2 -0.000017( 14) 1 0.000072( 32) 6 -0.000087( 49) 0 16 H 1 -0.000005( 15) 2 -0.000059( 33) 3 0.000026( 50) 0 17 H 8 -0.000158( 16) 2 0.000213( 34) 3 -0.000407( 51) 0 18 B 9 -0.000058( 17) 2 -0.002042( 35) 3 0.004590( 52) 0 19 H 18 -0.000589( 18) 1 -0.002046( 36) 2 0.002217( 53) 0 20 H 18 -0.000047( 19) 19 -0.000980( 37) 1 -0.001527( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006932206 RMS 0.001856962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 20 Point Number: 243 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.66902 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453938 -0.168299 -0.190613 2 6 0 -2.346522 -0.085517 1.195766 3 6 0 -1.087618 -0.003451 1.775090 4 6 0 0.058531 -0.011719 0.979575 5 6 0 -0.033552 -0.106084 -0.408622 6 6 0 -1.310939 -0.178565 -0.977251 7 1 0 -1.406568 -0.254594 -2.055761 8 6 0 1.168400 -0.164217 -1.336517 9 6 0 2.562134 -0.315376 -0.665405 10 1 0 3.236527 -0.714094 -1.435507 11 1 0 2.510353 -1.063318 0.129197 12 1 0 1.013498 -1.005860 -2.017797 13 1 0 1.028623 0.046965 1.457910 14 1 0 -0.989366 0.064160 2.852378 15 1 0 -3.235849 -0.085104 1.814593 16 1 0 -3.429870 -0.231049 -0.657964 17 1 0 1.164846 0.727848 -1.973307 18 5 0 3.145964 1.061109 -0.219921 19 1 0 3.412055 1.866929 -1.061717 20 1 0 3.330997 1.359214 0.920740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392996 0.000000 3 C 2.399582 1.388232 0.000000 4 C 2.776033 2.415877 1.395196 0.000000 5 C 2.430981 2.815016 2.426971 1.394444 0.000000 6 C 1.387570 2.408961 2.766933 2.394254 1.400111 7 H 2.140843 3.388883 3.852301 3.379167 2.149487 8 C 3.799269 4.332820 3.846760 2.572809 1.519559 9 C 5.040639 5.254683 4.401591 3.011012 2.616740 10 H 5.850559 6.203961 5.432419 4.052852 3.481032 11 H 5.054456 5.067830 4.096057 2.800077 2.770740 12 H 4.007895 4.739594 4.450338 3.299169 2.120225 13 H 3.859041 3.387901 2.140472 1.083202 2.153040 14 H 3.385086 2.146774 1.083870 2.147380 3.402453 15 H 2.153870 1.083443 2.150145 3.399350 3.898439 16 H 1.083881 2.152008 3.384922 3.859869 3.407751 17 H 4.132393 4.799405 4.433833 3.238889 2.140056 18 B 5.733341 5.786736 4.799643 3.481665 3.392236 19 H 6.269837 6.486099 5.638516 4.352277 4.023869 20 H 6.085547 5.864905 4.702227 3.548514 3.903139 6 7 8 9 10 6 C 0.000000 7 H 1.085408 0.000000 8 C 2.505275 2.675059 0.000000 9 C 3.888015 4.205637 1.554263 0.000000 10 H 4.601765 4.706823 2.142268 1.098562 0.000000 11 H 4.075450 4.557450 2.181178 1.092470 1.759995 12 H 2.677716 2.534277 1.093846 2.168872 2.316473 13 H 3.384438 4.285671 2.805879 2.644128 3.718321 14 H 3.850764 4.936142 4.717516 5.013182 6.070404 15 H 3.392404 4.284231 5.416010 6.310311 7.269830 16 H 2.143495 2.459298 4.648548 5.992602 6.728949 17 H 2.818373 2.753936 1.096036 2.179757 2.580753 18 B 4.687678 5.082020 2.580498 1.560135 2.153415 19 H 5.147607 5.357996 3.038924 2.375265 2.613850 20 H 5.245446 5.823097 3.477482 2.431308 3.139973 11 12 13 14 15 11 H 0.000000 12 H 2.617911 0.000000 13 H 2.278976 3.631695 0.000000 14 H 4.575473 5.373548 2.452981 0.000000 15 H 6.067644 5.795857 4.281400 2.479106 0.000000 16 H 6.049674 4.710945 4.942912 4.285524 2.484448 17 H 3.072326 1.740870 3.500773 5.326195 5.863036 18 B 2.244788 3.471617 2.885609 5.247273 6.795630 19 H 3.289026 3.862652 3.916828 6.159758 7.501881 20 H 2.677436 4.427118 2.703975 4.906519 6.782956 16 17 18 19 20 16 H 0.000000 17 H 4.874529 0.000000 18 B 6.715888 2.666506 0.000000 19 H 7.167739 2.679264 1.195313 0.000000 20 H 7.122540 3.669652 1.193403 2.048043 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8195811 1.0258834 0.8558676 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6970765027 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000062 -0.000031 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399592741 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16496557D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-02 5.66D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-04 4.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 5.07D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000016492 0.000123812 0.000116725 2 6 0.000264043 0.000385272 0.000090375 3 6 0.000377944 0.000389510 -0.000178366 4 6 0.000224293 0.000031186 -0.000424181 5 6 -0.000045333 -0.000322940 -0.000395594 6 6 -0.000185920 -0.000213624 -0.000107018 7 1 -0.000034013 -0.000036998 -0.000005914 8 6 -0.000165766 -0.001131783 -0.000514922 9 6 -0.000553795 0.000795479 -0.000082897 10 1 0.000069642 0.000279934 -0.000033824 11 1 0.000093913 -0.000059943 -0.000119235 12 1 0.000001172 -0.000183607 0.000060975 13 1 0.000027239 -0.000020565 -0.000047241 14 1 0.000050721 0.000049529 -0.000017807 15 1 0.000032346 0.000049823 0.000022134 16 1 -0.000010195 0.000014856 0.000027560 17 1 -0.000033132 -0.000161542 -0.000132174 18 5 -0.000181171 0.000096240 0.001401279 19 1 -0.000746808 0.000359550 0.000258197 20 1 0.000831311 -0.000444188 0.000081928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401279 RMS 0.000354764 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000974( 1) 3 C 2 -0.000225( 2) 1 0.000341( 20) 4 C 3 -0.001484( 3) 2 -0.003107( 21) 1 0.006959( 38) 0 5 C 4 -0.001464( 4) 3 -0.003775( 22) 2 0.003402( 39) 0 6 C 1 0.001044( 5) 2 0.002512( 23) 3 0.004401( 40) 0 7 H 6 0.000006( 6) 1 -0.000070( 24) 2 -0.000066( 41) 0 8 C 5 -0.000913( 7) 6 0.003776( 25) 1 0.000227( 42) 0 9 C 8 -0.000505( 8) 5 -0.002211( 26) 6 -0.003664( 43) 0 10 H 9 -0.000049( 9) 8 -0.000029( 27) 5 0.000513( 44) 0 11 H 9 -0.000086( 10) 8 0.000239( 28) 5 0.000132( 45) 0 12 H 8 -0.000059( 11) 5 -0.000006( 29) 6 -0.000344( 46) 0 13 H 4 -0.000001( 12) 5 -0.000111( 30) 6 -0.000037( 47) 0 14 H 3 -0.000017( 13) 4 -0.000104( 31) 5 0.000089( 48) 0 15 H 2 -0.000017( 14) 1 0.000072( 32) 6 -0.000088( 49) 0 16 H 1 -0.000005( 15) 2 -0.000059( 33) 3 0.000026( 50) 0 17 H 8 -0.000159( 16) 2 0.000213( 34) 3 -0.000407( 51) 0 18 B 9 -0.000061( 17) 2 -0.002012( 35) 3 0.004597( 52) 0 19 H 18 -0.000605( 18) 1 -0.002084( 36) 2 0.002244( 53) 0 20 H 18 -0.000060( 19) 19 -0.001012( 37) 1 -0.001549( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006959113 RMS 0.001870706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 20 Point Number: 244 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.70881 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453957 -0.168156 -0.190480 2 6 0 -2.346220 -0.085075 1.195869 3 6 0 -1.087186 -0.003005 1.774885 4 6 0 0.058787 -0.011686 0.979088 5 6 0 -0.033604 -0.106456 -0.409076 6 6 0 -1.311152 -0.178811 -0.977374 7 1 0 -1.407032 -0.255099 -2.055843 8 6 0 1.168212 -0.165512 -1.337104 9 6 0 2.561494 -0.314459 -0.665493 10 1 0 3.237494 -0.710280 -1.435976 11 1 0 2.511632 -1.064147 0.127595 12 1 0 1.013514 -1.008366 -2.016975 13 1 0 1.028995 0.046680 1.457267 14 1 0 -0.988675 0.064835 2.852135 15 1 0 -3.235409 -0.084422 1.814894 16 1 0 -3.430010 -0.230845 -0.657589 17 1 0 1.164396 0.725653 -1.975103 18 5 0 3.145734 1.061209 -0.218188 19 1 0 3.401869 1.871983 -1.058331 20 1 0 3.342448 1.353203 0.922101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393009 0.000000 3 C 2.399583 1.388222 0.000000 4 C 2.776015 2.415872 1.395214 0.000000 5 C 2.430987 2.815048 2.427019 1.394459 0.000000 6 C 1.387559 2.408970 2.766948 2.394245 1.400117 7 H 2.140839 3.388895 3.852315 3.379154 2.149475 8 C 3.799324 4.332857 3.846779 2.572787 1.519568 9 C 5.040019 5.253850 4.400604 3.009960 2.616018 10 H 5.851305 6.204462 5.432561 4.052745 3.481266 11 H 5.055793 5.069370 4.097692 2.801636 2.771897 12 H 4.008166 4.739477 4.449932 3.298677 2.120198 13 H 3.859039 3.387885 2.140461 1.083219 2.153091 14 H 3.385092 2.146770 1.083870 2.147402 3.402499 15 H 2.153881 1.083443 2.150137 3.399351 3.898471 16 H 1.083882 2.152012 3.384917 3.859851 3.407756 17 H 4.132342 4.799663 4.434295 3.239334 2.140105 18 B 5.733118 5.785765 4.798177 3.480491 3.392355 19 H 6.261472 6.477038 5.629770 4.344592 4.017242 20 H 6.095136 5.874056 4.710435 3.556486 3.911568 6 7 8 9 10 6 C 0.000000 7 H 1.085407 0.000000 8 C 2.505360 2.675162 0.000000 9 C 3.887552 4.205448 1.553860 0.000000 10 H 4.602495 4.707765 2.142073 1.098769 0.000000 11 H 4.076574 4.558277 2.181208 1.092478 1.759787 12 H 2.678247 2.535343 1.093873 2.168928 2.317866 13 H 3.384466 4.285702 2.805872 2.642931 3.717702 14 H 3.850779 4.936156 4.717515 5.012112 6.070354 15 H 3.392408 4.284238 5.416045 6.309462 7.270373 16 H 2.143485 2.459297 4.648619 5.992093 6.729885 17 H 2.818130 2.753295 1.096007 2.179172 2.578817 18 B 4.688054 5.083042 2.582133 1.560089 2.151650 19 H 5.140514 5.352106 3.036169 2.375095 2.614902 20 H 5.254623 5.832010 3.483935 2.431345 3.135203 11 12 13 14 15 11 H 0.000000 12 H 2.616610 0.000000 13 H 2.280389 3.630939 0.000000 14 H 4.577102 5.372965 2.452953 0.000000 15 H 6.069210 5.795708 4.281381 2.479105 0.000000 16 H 6.050952 4.711409 4.942910 4.285523 2.484448 17 H 3.072421 1.741074 3.501499 5.326783 5.863325 18 B 2.244724 3.473490 2.883921 5.245282 6.794474 19 H 3.289346 3.862596 3.910306 6.150968 7.492423 20 H 2.676765 4.431603 2.710252 4.913608 6.792057 16 17 18 19 20 16 H 0.000000 17 H 4.874351 0.000000 18 B 6.715868 2.669278 0.000000 19 H 7.159403 2.675973 1.195324 0.000000 20 H 7.132378 3.678521 1.193405 2.048114 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8179916 1.0261474 0.8559434 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7003866472 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000063 -0.000031 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399653977 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16445178D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.92D-02 5.64D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-04 4.42D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.04D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.33D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000017099 0.000125797 0.000116620 2 6 0.000265648 0.000390292 0.000089819 3 6 0.000380476 0.000392289 -0.000180957 4 6 0.000224835 0.000027336 -0.000428761 5 6 -0.000046518 -0.000330484 -0.000399867 6 6 -0.000187996 -0.000217267 -0.000109066 7 1 -0.000034351 -0.000037376 -0.000006058 8 6 -0.000164846 -0.001139446 -0.000515226 9 6 -0.000568512 0.000808968 -0.000072250 10 1 0.000071151 0.000283794 -0.000031486 11 1 0.000095341 -0.000059587 -0.000119667 12 1 0.000001883 -0.000184208 0.000061027 13 1 0.000027289 -0.000021356 -0.000047609 14 1 0.000051103 0.000049952 -0.000018059 15 1 0.000032560 0.000050596 0.000022186 16 1 -0.000010326 0.000015228 0.000027703 17 1 -0.000033364 -0.000162209 -0.000132087 18 5 -0.000175964 0.000094466 0.001404675 19 1 -0.000760127 0.000363566 0.000269444 20 1 0.000848816 -0.000450353 0.000069619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404675 RMS 0.000358313 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000992( 1) 3 C 2 -0.000225( 2) 1 0.000391( 20) 4 C 3 -0.001505( 3) 2 -0.003112( 21) 1 0.006982( 38) 0 5 C 4 -0.001490( 4) 3 -0.003810( 22) 2 0.003419( 39) 0 6 C 1 0.001062( 5) 2 0.002550( 23) 3 0.004436( 40) 0 7 H 6 0.000006( 6) 1 -0.000070( 24) 2 -0.000067( 41) 0 8 C 5 -0.000921( 7) 6 0.003835( 25) 1 0.000231( 42) 0 9 C 8 -0.000507( 8) 5 -0.002235( 26) 6 -0.003693( 43) 0 10 H 9 -0.000051( 9) 8 -0.000024( 27) 5 0.000520( 44) 0 11 H 9 -0.000087( 10) 8 0.000242( 28) 5 0.000131( 45) 0 12 H 8 -0.000059( 11) 5 -0.000004( 29) 6 -0.000345( 46) 0 13 H 4 -0.000001( 12) 5 -0.000112( 30) 6 -0.000038( 47) 0 14 H 3 -0.000018( 13) 4 -0.000104( 31) 5 0.000089( 48) 0 15 H 2 -0.000017( 14) 1 0.000073( 32) 6 -0.000090( 49) 0 16 H 1 -0.000005( 15) 2 -0.000060( 33) 3 0.000027( 50) 0 17 H 8 -0.000160( 16) 2 0.000212( 34) 3 -0.000407( 51) 0 18 B 9 -0.000065( 17) 2 -0.001982( 35) 3 0.004602( 52) 0 19 H 18 -0.000621( 18) 1 -0.002121( 36) 2 0.002269( 53) 0 20 H 18 -0.000073( 19) 19 -0.001043( 37) 1 -0.001570( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006982410 RMS 0.001883647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 20 Point Number: 245 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.74860 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453977 -0.168014 -0.190349 2 6 0 -2.345920 -0.084634 1.195969 3 6 0 -1.086757 -0.002563 1.774681 4 6 0 0.059040 -0.011657 0.978604 5 6 0 -0.033657 -0.106831 -0.409527 6 6 0 -1.311365 -0.179057 -0.977498 7 1 0 -1.407493 -0.255602 -2.055925 8 6 0 1.168027 -0.166796 -1.337683 9 6 0 2.560847 -0.313540 -0.665569 10 1 0 3.238467 -0.706471 -1.436406 11 1 0 2.512911 -1.064958 0.126012 12 1 0 1.013539 -1.010841 -2.016164 13 1 0 1.029363 0.046389 1.456628 14 1 0 -0.987989 0.065506 2.851893 15 1 0 -3.234972 -0.083741 1.815191 16 1 0 -3.430149 -0.230639 -0.657218 17 1 0 1.163949 0.723482 -1.976870 18 5 0 3.145514 1.061305 -0.216478 19 1 0 3.391657 1.877015 -1.054843 20 1 0 3.353963 1.347198 0.923274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.399584 1.388212 0.000000 4 C 2.775996 2.415866 1.395232 0.000000 5 C 2.430993 2.815080 2.427067 1.394474 0.000000 6 C 1.387547 2.408979 2.766963 2.394236 1.400123 7 H 2.140835 3.388908 3.852329 3.379142 2.149462 8 C 3.799380 4.332894 3.846795 2.572763 1.519577 9 C 5.039392 5.253007 4.399607 3.008899 2.615289 10 H 5.852052 6.204955 5.432691 4.052628 3.481500 11 H 5.057130 5.070906 4.099318 2.803184 2.773052 12 H 4.008444 4.739370 4.449536 3.298193 2.120174 13 H 3.859036 3.387867 2.140448 1.083237 2.153142 14 H 3.385098 2.146766 1.083870 2.147425 3.402544 15 H 2.153891 1.083443 2.150130 3.399351 3.898502 16 H 1.083882 2.152016 3.384913 3.859833 3.407762 17 H 4.132289 4.799911 4.434744 3.239766 2.140151 18 B 5.732905 5.784811 4.796733 3.479338 3.392483 19 H 6.253073 6.467922 5.620962 4.336857 4.010593 20 H 6.104768 5.883297 4.718766 3.564557 3.920017 6 7 8 9 10 6 C 0.000000 7 H 1.085406 0.000000 8 C 2.505448 2.675269 0.000000 9 C 3.887082 4.205255 1.553454 0.000000 10 H 4.603231 4.708719 2.141896 1.098979 0.000000 11 H 4.077700 4.559109 2.181241 1.092486 1.759572 12 H 2.678782 2.536408 1.093899 2.168985 2.319281 13 H 3.384494 4.285732 2.805860 2.641725 3.717067 14 H 3.850794 4.936170 4.717511 5.011032 6.070287 15 H 3.392412 4.284245 5.416080 6.308605 7.270907 16 H 2.143476 2.459297 4.648692 5.991576 6.730824 17 H 2.817889 2.752666 1.095980 2.178589 2.576915 18 B 4.688434 5.084062 2.583754 1.560038 2.149860 19 H 5.133403 5.346219 3.033428 2.374934 2.616000 20 H 5.263808 5.840896 3.490332 2.431359 3.130333 11 12 13 14 15 11 H 0.000000 12 H 2.615332 0.000000 13 H 2.281786 3.630189 0.000000 14 H 4.578720 5.372394 2.452924 0.000000 15 H 6.070772 5.795571 4.281361 2.479105 0.000000 16 H 6.052231 4.711881 4.942907 4.285523 2.484447 17 H 3.072512 1.741277 3.502210 5.327355 5.863603 18 B 2.244656 3.475338 2.882262 5.243315 6.793336 19 H 3.289652 3.862550 3.903730 6.142104 7.482905 20 H 2.676096 4.436015 2.716678 4.920859 6.801263 16 17 18 19 20 16 H 0.000000 17 H 4.874174 0.000000 18 B 6.715856 2.672022 0.000000 19 H 7.151038 2.672724 1.195334 0.000000 20 H 7.142248 3.687278 1.193407 2.048188 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8164347 1.0264080 0.8560188 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7038868133 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000063 -0.000030 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399716133 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16488263D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 5.63D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.78D-04 4.42D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 5.00D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-12 2.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.32D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000017730 0.000127721 0.000116475 2 6 0.000267126 0.000395285 0.000089212 3 6 0.000382847 0.000394932 -0.000183491 4 6 0.000225226 0.000023326 -0.000433171 5 6 -0.000047747 -0.000338054 -0.000403956 6 6 -0.000190027 -0.000220966 -0.000111086 7 1 -0.000034680 -0.000037753 -0.000006200 8 6 -0.000163803 -0.001146337 -0.000515131 9 6 -0.000582869 0.000822106 -0.000061515 10 1 0.000072658 0.000287537 -0.000029086 11 1 0.000096746 -0.000059195 -0.000120049 12 1 0.000002626 -0.000184689 0.000061036 13 1 0.000027320 -0.000022138 -0.000047962 14 1 0.000051466 0.000050366 -0.000018306 15 1 0.000032758 0.000051376 0.000022228 16 1 -0.000010457 0.000015597 0.000027836 17 1 -0.000033598 -0.000162770 -0.000131917 18 5 -0.000170703 0.000092579 0.001407313 19 1 -0.000773015 0.000367333 0.000280983 20 1 0.000865857 -0.000456257 0.000056789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407313 RMS 0.000361717 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001009( 1) 3 C 2 -0.000224( 2) 1 0.000442( 20) 4 C 3 -0.001526( 3) 2 -0.003114( 21) 1 0.007002( 38) 0 5 C 4 -0.001516( 4) 3 -0.003843( 22) 2 0.003434( 39) 0 6 C 1 0.001079( 5) 2 0.002587( 23) 3 0.004470( 40) 0 7 H 6 0.000006( 6) 1 -0.000071( 24) 2 -0.000067( 41) 0 8 C 5 -0.000927( 7) 6 0.003891( 25) 1 0.000236( 42) 0 9 C 8 -0.000508( 8) 5 -0.002258( 26) 6 -0.003721( 43) 0 10 H 9 -0.000054( 9) 8 -0.000019( 27) 5 0.000526( 44) 0 11 H 9 -0.000087( 10) 8 0.000245( 28) 5 0.000130( 45) 0 12 H 8 -0.000059( 11) 5 -0.000003( 29) 6 -0.000346( 46) 0 13 H 4 -0.000001( 12) 5 -0.000113( 30) 6 -0.000040( 47) 0 14 H 3 -0.000018( 13) 4 -0.000105( 31) 5 0.000090( 48) 0 15 H 2 -0.000017( 14) 1 0.000073( 32) 6 -0.000091( 49) 0 16 H 1 -0.000005( 15) 2 -0.000060( 33) 3 0.000028( 50) 0 17 H 8 -0.000160( 16) 2 0.000211( 34) 3 -0.000407( 51) 0 18 B 9 -0.000068( 17) 2 -0.001950( 35) 3 0.004605( 52) 0 19 H 18 -0.000637( 18) 1 -0.002156( 36) 2 0.002292( 53) 0 20 H 18 -0.000087( 19) 19 -0.001075( 37) 1 -0.001589( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007001977 RMS 0.001895741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 20 Point Number: 246 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.78839 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453997 -0.167871 -0.190220 2 6 0 -2.345624 -0.084193 1.196068 3 6 0 -1.086332 -0.002124 1.774476 4 6 0 0.059289 -0.011634 0.978122 5 6 0 -0.033711 -0.107210 -0.409976 6 6 0 -1.311576 -0.179303 -0.977622 7 1 0 -1.407953 -0.256102 -2.056008 8 6 0 1.167847 -0.168069 -1.338253 9 6 0 2.560193 -0.312620 -0.665631 10 1 0 3.239446 -0.702668 -1.436798 11 1 0 2.514191 -1.065752 0.124446 12 1 0 1.013574 -1.013287 -2.015365 13 1 0 1.029725 0.046092 1.455994 14 1 0 -0.987308 0.066173 2.851650 15 1 0 -3.234539 -0.083058 1.815485 16 1 0 -3.430288 -0.230431 -0.656850 17 1 0 1.163506 0.721335 -1.978609 18 5 0 3.145303 1.061398 -0.214789 19 1 0 3.381420 1.882025 -1.051251 20 1 0 3.365540 1.341201 0.924259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393033 0.000000 3 C 2.399585 1.388203 0.000000 4 C 2.775976 2.415859 1.395249 0.000000 5 C 2.430999 2.815111 2.427115 1.394490 0.000000 6 C 1.387536 2.408989 2.766978 2.394226 1.400128 7 H 2.140831 3.388920 3.852344 3.379129 2.149449 8 C 3.799438 4.332931 3.846810 2.572735 1.519586 9 C 5.038757 5.252156 4.398600 3.007829 2.614553 10 H 5.852799 6.205441 5.432808 4.052501 3.481736 11 H 5.058467 5.072438 4.100935 2.804723 2.774204 12 H 4.008731 4.739275 4.449152 3.297716 2.120154 13 H 3.859031 3.387848 2.140433 1.083254 2.153193 14 H 3.385104 2.146762 1.083870 2.147446 3.402590 15 H 2.153902 1.083443 2.150122 3.399351 3.898534 16 H 1.083883 2.152019 3.384908 3.859813 3.407766 17 H 4.132233 4.800150 4.435179 3.240185 2.140192 18 B 5.732701 5.783872 4.795310 3.478206 3.392620 19 H 6.244641 6.458753 5.612091 4.329071 4.003924 20 H 6.114439 5.892624 4.727215 3.572724 3.928483 6 7 8 9 10 6 C 0.000000 7 H 1.085405 0.000000 8 C 2.505538 2.675381 0.000000 9 C 3.886607 4.205060 1.553044 0.000000 10 H 4.603972 4.709688 2.141736 1.099191 0.000000 11 H 4.078828 4.559947 2.181276 1.092495 1.759349 12 H 2.679322 2.537474 1.093926 2.169043 2.320718 13 H 3.384521 4.285762 2.805844 2.640511 3.716416 14 H 3.850809 4.936184 4.717505 5.009942 6.070202 15 H 3.392417 4.284253 5.416114 6.307738 7.271434 16 H 2.143467 2.459298 4.648768 5.991052 6.731767 17 H 2.817651 2.752049 1.095953 2.178007 2.575048 18 B 4.688819 5.085079 2.585361 1.559980 2.148044 19 H 5.126277 5.340339 3.030703 2.374781 2.617143 20 H 5.272997 5.849752 3.496671 2.431349 3.125362 11 12 13 14 15 11 H 0.000000 12 H 2.614076 0.000000 13 H 2.283167 3.629446 0.000000 14 H 4.580326 5.371834 2.452893 0.000000 15 H 6.072330 5.795447 4.281339 2.479105 0.000000 16 H 6.053513 4.712360 4.942903 4.285522 2.484446 17 H 3.072600 1.741478 3.502906 5.327911 5.863872 18 B 2.244582 3.477162 2.880631 5.241373 6.792215 19 H 3.289945 3.862518 3.897101 6.133167 7.473329 20 H 2.675428 4.440354 2.723248 4.928267 6.810568 16 17 18 19 20 16 H 0.000000 17 H 4.873997 0.000000 18 B 6.715850 2.674738 0.000000 19 H 7.142646 2.669520 1.195344 0.000000 20 H 7.152147 3.695921 1.193409 2.048263 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8149105 1.0266652 0.8560937 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7075775324 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000064 -0.000029 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399779186 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16538431D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.91D-02 5.62D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-04 4.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 4.97D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-12 2.83D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.31D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000018386 0.000129582 0.000116287 2 6 0.000268471 0.000400247 0.000088554 3 6 0.000385043 0.000397433 -0.000185962 4 6 0.000225461 0.000019154 -0.000437397 5 6 -0.000049021 -0.000345640 -0.000407847 6 6 -0.000192011 -0.000224719 -0.000113072 7 1 -0.000034998 -0.000038127 -0.000006341 8 6 -0.000162642 -0.001152436 -0.000514626 9 6 -0.000596822 0.000834866 -0.000050721 10 1 0.000074159 0.000291154 -0.000026630 11 1 0.000098125 -0.000058766 -0.000120381 12 1 0.000003400 -0.000185047 0.000061003 13 1 0.000027332 -0.000022911 -0.000048298 14 1 0.000051806 0.000050770 -0.000018548 15 1 0.000032941 0.000052163 0.000022258 16 1 -0.000010587 0.000015961 0.000027960 17 1 -0.000033833 -0.000163224 -0.000131663 18 5 -0.000165387 0.000090581 0.001409178 19 1 -0.000785448 0.000370843 0.000292796 20 1 0.000882396 -0.000461887 0.000043451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409178 RMS 0.000364966 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001026( 1) 3 C 2 -0.000223( 2) 1 0.000494( 20) 4 C 3 -0.001546( 3) 2 -0.003115( 21) 1 0.007018( 38) 0 5 C 4 -0.001541( 4) 3 -0.003875( 22) 2 0.003447( 39) 0 6 C 1 0.001096( 5) 2 0.002624( 23) 3 0.004501( 40) 0 7 H 6 0.000006( 6) 1 -0.000072( 24) 2 -0.000068( 41) 0 8 C 5 -0.000933( 7) 6 0.003947( 25) 1 0.000242( 42) 0 9 C 8 -0.000510( 8) 5 -0.002279( 26) 6 -0.003747( 43) 0 10 H 9 -0.000056( 9) 8 -0.000015( 27) 5 0.000532( 44) 0 11 H 9 -0.000087( 10) 8 0.000248( 28) 5 0.000129( 45) 0 12 H 8 -0.000059( 11) 5 -0.000001( 29) 6 -0.000347( 46) 0 13 H 4 -0.000001( 12) 5 -0.000113( 30) 6 -0.000041( 47) 0 14 H 3 -0.000018( 13) 4 -0.000106( 31) 5 0.000091( 48) 0 15 H 2 -0.000017( 14) 1 0.000073( 32) 6 -0.000092( 49) 0 16 H 1 -0.000005( 15) 2 -0.000060( 33) 3 0.000028( 50) 0 17 H 8 -0.000161( 16) 2 0.000211( 34) 3 -0.000407( 51) 0 18 B 9 -0.000072( 17) 2 -0.001918( 35) 3 0.004605( 52) 0 19 H 18 -0.000653( 18) 1 -0.002189( 36) 2 0.002314( 53) 0 20 H 18 -0.000101( 19) 19 -0.001106( 37) 1 -0.001607( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007017711 RMS 0.001906942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 20 Point Number: 247 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.82818 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454017 -0.167729 -0.190093 2 6 0 -2.345330 -0.083754 1.196164 3 6 0 -1.085911 -0.001689 1.774272 4 6 0 0.059536 -0.011615 0.977642 5 6 0 -0.033765 -0.107592 -0.410424 6 6 0 -1.311787 -0.179551 -0.977746 7 1 0 -1.408410 -0.256601 -2.056092 8 6 0 1.167670 -0.169330 -1.338815 9 6 0 2.559534 -0.311699 -0.665680 10 1 0 3.240432 -0.698870 -1.437152 11 1 0 2.515470 -1.066529 0.122897 12 1 0 1.013619 -1.015704 -2.014577 13 1 0 1.030083 0.045788 1.455364 14 1 0 -0.986632 0.066836 2.851408 15 1 0 -3.234110 -0.082375 1.815774 16 1 0 -3.430427 -0.230221 -0.656486 17 1 0 1.163065 0.719212 -1.980321 18 5 0 3.145101 1.061487 -0.213122 19 1 0 3.371163 1.887011 -1.047553 20 1 0 3.377173 1.335213 0.925054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393045 0.000000 3 C 2.399586 1.388193 0.000000 4 C 2.775955 2.415851 1.395265 0.000000 5 C 2.431005 2.815143 2.427163 1.394505 0.000000 6 C 1.387525 2.408999 2.766994 2.394217 1.400134 7 H 2.140828 3.388933 3.852359 3.379116 2.149436 8 C 3.799497 4.332968 3.846822 2.572705 1.519594 9 C 5.038115 5.251296 4.397583 3.006751 2.613812 10 H 5.853547 6.205921 5.432913 4.052363 3.481974 11 H 5.059804 5.073966 4.102544 2.806252 2.775354 12 H 4.009027 4.739191 4.448778 3.297248 2.120138 13 H 3.859025 3.387828 2.140417 1.083271 2.153245 14 H 3.385110 2.146758 1.083870 2.147468 3.402635 15 H 2.153912 1.083443 2.150115 3.399349 3.898565 16 H 1.083883 2.152022 3.384902 3.859793 3.407771 17 H 4.132174 4.800380 4.435601 3.240591 2.140229 18 B 5.732506 5.782949 4.793906 3.477094 3.392766 19 H 6.236178 6.449533 5.603159 4.321235 3.997237 20 H 6.124147 5.902035 4.735778 3.580982 3.936964 6 7 8 9 10 6 C 0.000000 7 H 1.085404 0.000000 8 C 2.505630 2.675498 0.000000 9 C 3.886126 4.204861 1.552631 0.000000 10 H 4.604719 4.710670 2.141594 1.099405 0.000000 11 H 4.079957 4.560791 2.181315 1.092503 1.759118 12 H 2.679866 2.538539 1.093953 2.169100 2.322175 13 H 3.384547 4.285792 2.805823 2.639289 3.715751 14 H 3.850825 4.936199 4.717495 5.008841 6.070100 15 H 3.392422 4.284260 5.416148 6.306863 7.271952 16 H 2.143458 2.459298 4.648847 5.990522 6.732713 17 H 2.817414 2.751442 1.095928 2.177426 2.573216 18 B 4.689209 5.086094 2.586954 1.559916 2.146204 19 H 5.119138 5.334467 3.027996 2.374636 2.618331 20 H 5.282188 5.858576 3.502950 2.431315 3.120290 11 12 13 14 15 11 H 0.000000 12 H 2.612841 0.000000 13 H 2.284534 3.628709 0.000000 14 H 4.581922 5.371285 2.452860 0.000000 15 H 6.073884 5.795334 4.281316 2.479104 0.000000 16 H 6.054795 4.712848 4.942898 4.285521 2.484445 17 H 3.072686 1.741678 3.503586 5.328451 5.864131 18 B 2.244504 3.478962 2.879026 5.239456 6.791110 19 H 3.290222 3.862500 3.890418 6.124158 7.463696 20 H 2.674762 4.444618 2.729959 4.935830 6.819971 16 17 18 19 20 16 H 0.000000 17 H 4.873821 0.000000 18 B 6.715851 2.677426 0.000000 19 H 7.134230 2.666366 1.195353 0.000000 20 H 7.162072 3.704448 1.193410 2.048340 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8134193 1.0269190 0.8561682 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7114589383 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000064 -0.000029 -0.000003 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399843111 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16597186D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 5.61D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-04 4.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 4.93D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.20D-12 2.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.30D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000019067 0.000131379 0.000116057 2 6 0.000269673 0.000405177 0.000087843 3 6 0.000387056 0.000399785 -0.000188364 4 6 0.000225533 0.000014820 -0.000441427 5 6 -0.000050342 -0.000353232 -0.000411527 6 6 -0.000193944 -0.000228521 -0.000115020 7 1 -0.000035304 -0.000038498 -0.000006480 8 6 -0.000161365 -0.001157720 -0.000513700 9 6 -0.000610325 0.000847223 -0.000039898 10 1 0.000075648 0.000294638 -0.000024125 11 1 0.000099480 -0.000058301 -0.000120662 12 1 0.000004204 -0.000185282 0.000060928 13 1 0.000027325 -0.000023672 -0.000048616 14 1 0.000052124 0.000051163 -0.000018783 15 1 0.000033107 0.000052955 0.000022277 16 1 -0.000010715 0.000016320 0.000028073 17 1 -0.000034071 -0.000163569 -0.000131325 18 5 -0.000160011 0.000088475 0.001410255 19 1 -0.000797399 0.000374087 0.000304868 20 1 0.000898395 -0.000467228 0.000029625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410255 RMS 0.000368053 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001043( 1) 3 C 2 -0.000222( 2) 1 0.000548( 20) 4 C 3 -0.001566( 3) 2 -0.003113( 21) 1 0.007030( 38) 0 5 C 4 -0.001566( 4) 3 -0.003904( 22) 2 0.003458( 39) 0 6 C 1 0.001112( 5) 2 0.002660( 23) 3 0.004529( 40) 0 7 H 6 0.000006( 6) 1 -0.000072( 24) 2 -0.000069( 41) 0 8 C 5 -0.000939( 7) 6 0.004001( 25) 1 0.000248( 42) 0 9 C 8 -0.000510( 8) 5 -0.002300( 26) 6 -0.003771( 43) 0 10 H 9 -0.000058( 9) 8 -0.000010( 27) 5 0.000538( 44) 0 11 H 9 -0.000088( 10) 8 0.000250( 28) 5 0.000128( 45) 0 12 H 8 -0.000059( 11) 5 0.000000( 29) 6 -0.000347( 46) 0 13 H 4 -0.000001( 12) 5 -0.000114( 30) 6 -0.000042( 47) 0 14 H 3 -0.000018( 13) 4 -0.000107( 31) 5 0.000092( 48) 0 15 H 2 -0.000017( 14) 1 0.000073( 32) 6 -0.000094( 49) 0 16 H 1 -0.000005( 15) 2 -0.000061( 33) 3 0.000029( 50) 0 17 H 8 -0.000161( 16) 2 0.000210( 34) 3 -0.000406( 51) 0 18 B 9 -0.000076( 17) 2 -0.001884( 35) 3 0.004602( 52) 0 19 H 18 -0.000669( 18) 1 -0.002220( 36) 2 0.002334( 53) 0 20 H 18 -0.000116( 19) 19 -0.001136( 37) 1 -0.001624( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007029520 RMS 0.001917208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 20 Point Number: 248 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.86797 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454038 -0.167586 -0.189969 2 6 0 -2.345039 -0.083314 1.196259 3 6 0 -1.085493 -0.001257 1.774067 4 6 0 0.059779 -0.011601 0.977164 5 6 0 -0.033820 -0.107976 -0.410869 6 6 0 -1.311997 -0.179799 -0.977871 7 1 0 -1.408865 -0.257097 -2.056176 8 6 0 1.167496 -0.170581 -1.339368 9 6 0 2.558868 -0.310777 -0.665718 10 1 0 3.241423 -0.695078 -1.437469 11 1 0 2.516751 -1.067290 0.121365 12 1 0 1.013673 -1.018090 -2.013801 13 1 0 1.030436 0.045479 1.454739 14 1 0 -0.985961 0.067495 2.851166 15 1 0 -3.233685 -0.081690 1.816061 16 1 0 -3.430566 -0.230009 -0.656125 17 1 0 1.162627 0.717113 -1.982005 18 5 0 3.144908 1.061573 -0.211476 19 1 0 3.360887 1.891975 -1.043747 20 1 0 3.388860 1.329235 0.925659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.399587 1.388183 0.000000 4 C 2.775933 2.415842 1.395280 0.000000 5 C 2.431010 2.815174 2.427211 1.394520 0.000000 6 C 1.387515 2.409009 2.767011 2.394206 1.400139 7 H 2.140825 3.388946 3.852375 3.379103 2.149423 8 C 3.799558 4.333004 3.846831 2.572671 1.519602 9 C 5.037467 5.250428 4.396558 3.005664 2.613064 10 H 5.854296 6.206394 5.433006 4.052216 3.482213 11 H 5.061140 5.075490 4.104146 2.807772 2.776502 12 H 4.009332 4.739117 4.448415 3.296787 2.120127 13 H 3.859018 3.387806 2.140399 1.083287 2.153296 14 H 3.385116 2.146754 1.083870 2.147489 3.402681 15 H 2.153922 1.083443 2.150107 3.399347 3.898595 16 H 1.083884 2.152025 3.384897 3.859772 3.407774 17 H 4.132113 4.800600 4.436009 3.240985 2.140263 18 B 5.732320 5.782041 4.792523 3.476002 3.392921 19 H 6.227687 6.440262 5.594166 4.313352 3.990535 20 H 6.133886 5.911524 4.744453 3.589329 3.945456 6 7 8 9 10 6 C 0.000000 7 H 1.085403 0.000000 8 C 2.505724 2.675619 0.000000 9 C 3.885639 4.204659 1.552216 0.000000 10 H 4.605473 4.711666 2.141469 1.099622 0.000000 11 H 4.081087 4.561640 2.181356 1.092513 1.758879 12 H 2.680415 2.539606 1.093980 2.169158 2.323653 13 H 3.384573 4.285821 2.805798 2.638060 3.715071 14 H 3.850841 4.936215 4.717482 5.007731 6.069982 15 H 3.392427 4.284268 5.416182 6.305979 7.272463 16 H 2.143449 2.459300 4.648928 5.989986 6.733663 17 H 2.817180 2.750847 1.095905 2.176846 2.571419 18 B 4.689603 5.087107 2.588532 1.559847 2.144340 19 H 5.111989 5.328607 3.025308 2.374501 2.619566 20 H 5.291377 5.867364 3.509167 2.431256 3.115117 11 12 13 14 15 11 H 0.000000 12 H 2.611627 0.000000 13 H 2.285886 3.627978 0.000000 14 H 4.583508 5.370748 2.452825 0.000000 15 H 6.075435 5.795234 4.281291 2.479105 0.000000 16 H 6.056080 4.713345 4.942891 4.285521 2.484444 17 H 3.072769 1.741876 3.504251 5.328975 5.864379 18 B 2.244420 3.480738 2.877449 5.237561 6.790022 19 H 3.290486 3.862499 3.883681 6.115076 7.454007 20 H 2.674097 4.448806 2.736808 4.943544 6.829467 16 17 18 19 20 16 H 0.000000 17 H 4.873646 0.000000 18 B 6.715858 2.680086 0.000000 19 H 7.125791 2.663264 1.195362 0.000000 20 H 7.172019 3.712858 1.193412 2.048419 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8119612 1.0271694 0.8562423 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7155307566 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000065 -0.000028 -0.000002 Rot= 1.000000 -0.000029 -0.000020 0.000002 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399907880 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16665939D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 5.60D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-04 4.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 4.89D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.20D-12 2.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.29D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000019776 0.000133112 0.000115781 2 6 0.000270725 0.000410068 0.000087079 3 6 0.000388873 0.000401980 -0.000190690 4 6 0.000225436 0.000010325 -0.000445244 5 6 -0.000051711 -0.000360819 -0.000414981 6 6 -0.000195823 -0.000232370 -0.000116925 7 1 -0.000035599 -0.000038865 -0.000006616 8 6 -0.000159978 -0.001162171 -0.000512341 9 6 -0.000623328 0.000859149 -0.000029077 10 1 0.000077120 0.000297977 -0.000021578 11 1 0.000100809 -0.000057800 -0.000120894 12 1 0.000005038 -0.000185390 0.000060812 13 1 0.000027297 -0.000024420 -0.000048915 14 1 0.000052418 0.000051545 -0.000019011 15 1 0.000033256 0.000053754 0.000022284 16 1 -0.000010842 0.000016675 0.000028176 17 1 -0.000034311 -0.000163805 -0.000130901 18 5 -0.000154572 0.000086265 0.001410528 19 1 -0.000808840 0.000377054 0.000317181 20 1 0.000913807 -0.000472261 0.000015332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410528 RMS 0.000370968 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001059( 1) 3 C 2 -0.000220( 2) 1 0.000602( 20) 4 C 3 -0.001585( 3) 2 -0.003108( 21) 1 0.007037( 38) 0 5 C 4 -0.001590( 4) 3 -0.003931( 22) 2 0.003467( 39) 0 6 C 1 0.001128( 5) 2 0.002694( 23) 3 0.004555( 40) 0 7 H 6 0.000006( 6) 1 -0.000073( 24) 2 -0.000069( 41) 0 8 C 5 -0.000944( 7) 6 0.004054( 25) 1 0.000255( 42) 0 9 C 8 -0.000511( 8) 5 -0.002318( 26) 6 -0.003793( 43) 0 10 H 9 -0.000060( 9) 8 -0.000005( 27) 5 0.000544( 44) 0 11 H 9 -0.000088( 10) 8 0.000253( 28) 5 0.000127( 45) 0 12 H 8 -0.000059( 11) 5 0.000002( 29) 6 -0.000347( 46) 0 13 H 4 -0.000002( 12) 5 -0.000114( 30) 6 -0.000044( 47) 0 14 H 3 -0.000018( 13) 4 -0.000107( 31) 5 0.000092( 48) 0 15 H 2 -0.000017( 14) 1 0.000074( 32) 6 -0.000095( 49) 0 16 H 1 -0.000005( 15) 2 -0.000061( 33) 3 0.000029( 50) 0 17 H 8 -0.000162( 16) 2 0.000208( 34) 3 -0.000405( 51) 0 18 B 9 -0.000080( 17) 2 -0.001850( 35) 3 0.004597( 52) 0 19 H 18 -0.000684( 18) 1 -0.002249( 36) 2 0.002352( 53) 0 20 H 18 -0.000130( 19) 19 -0.001166( 37) 1 -0.001640( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007037325 RMS 0.001926496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 20 Point Number: 249 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.90776 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454060 -0.167444 -0.189845 2 6 0 -2.344750 -0.082875 1.196351 3 6 0 -1.085078 -0.000828 1.773863 4 6 0 0.060018 -0.011593 0.976688 5 6 0 -0.033875 -0.108364 -0.411313 6 6 0 -1.312207 -0.180049 -0.977997 7 1 0 -1.409317 -0.257592 -2.056261 8 6 0 1.167327 -0.171820 -1.339913 9 6 0 2.558197 -0.309854 -0.665743 10 1 0 3.242421 -0.691291 -1.437750 11 1 0 2.518032 -1.068034 0.119849 12 1 0 1.013738 -1.020448 -2.013035 13 1 0 1.030784 0.045165 1.454118 14 1 0 -0.985295 0.068151 2.850924 15 1 0 -3.233263 -0.081004 1.816343 16 1 0 -3.430704 -0.229796 -0.655767 17 1 0 1.162192 0.715038 -1.983662 18 5 0 3.144724 1.061654 -0.209850 19 1 0 3.350595 1.896913 -1.039830 20 1 0 3.400597 1.323268 0.926074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.399588 1.388174 0.000000 4 C 2.775910 2.415832 1.395295 0.000000 5 C 2.431014 2.815204 2.427259 1.394535 0.000000 6 C 1.387505 2.409020 2.767028 2.394196 1.400143 7 H 2.140822 3.388960 3.852391 3.379090 2.149411 8 C 3.799620 4.333039 3.846839 2.572634 1.519609 9 C 5.036812 5.249553 4.395524 3.004570 2.612312 10 H 5.855046 6.206862 5.433088 4.052059 3.482455 11 H 5.062477 5.077012 4.105739 2.809284 2.777649 12 H 4.009645 4.739055 4.448062 3.296334 2.120119 13 H 3.859009 3.387782 2.140379 1.083303 2.153347 14 H 3.385122 2.146751 1.083870 2.147510 3.402726 15 H 2.153932 1.083443 2.150100 3.399344 3.898625 16 H 1.083885 2.152028 3.384892 3.859750 3.407778 17 H 4.132049 4.800811 4.436404 3.241366 2.140292 18 B 5.732143 5.781148 4.791160 3.474931 3.393085 19 H 6.219169 6.430943 5.585113 4.305420 3.983819 20 H 6.143655 5.921089 4.753236 3.597760 3.953956 6 7 8 9 10 6 C 0.000000 7 H 1.085402 0.000000 8 C 2.505821 2.675745 0.000000 9 C 3.885149 4.204456 1.551798 0.000000 10 H 4.606232 4.712677 2.141363 1.099841 0.000000 11 H 4.082219 4.562494 2.181401 1.092523 1.758632 12 H 2.680969 2.540672 1.094007 2.169215 2.325151 13 H 3.384599 4.285851 2.805768 2.636824 3.714378 14 H 3.850858 4.936230 4.717465 5.006613 6.069848 15 H 3.392433 4.284277 5.416215 6.305088 7.272967 16 H 2.143441 2.459301 4.649012 5.989445 6.734617 17 H 2.816947 2.750262 1.095882 2.176269 2.569656 18 B 4.690001 5.088117 2.590096 1.559771 2.142451 19 H 5.104833 5.322762 3.022643 2.374375 2.620848 20 H 5.300562 5.876114 3.515320 2.431173 3.109844 11 12 13 14 15 11 H 0.000000 12 H 2.610433 0.000000 13 H 2.287224 3.627254 0.000000 14 H 4.585083 5.370221 2.452788 0.000000 15 H 6.076982 5.795145 4.281264 2.479105 0.000000 16 H 6.057367 4.713849 4.942883 4.285520 2.484442 17 H 3.072850 1.742071 3.504900 5.329482 5.864618 18 B 2.244330 3.482489 2.875897 5.235689 6.788950 19 H 3.290734 3.862516 3.876890 6.105922 7.444264 20 H 2.673433 4.452916 2.743791 4.951405 6.839053 16 17 18 19 20 16 H 0.000000 17 H 4.873470 0.000000 18 B 6.715872 2.682720 0.000000 19 H 7.117333 2.660218 1.195369 0.000000 20 H 7.181984 3.721150 1.193413 2.048499 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8105363 1.0274163 0.8563159 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7197922933 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000065 -0.000027 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.399973466 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16746037D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.90D-02 5.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-04 4.39D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 4.84D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.20D-12 2.81D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000020512 0.000134778 0.000115460 2 6 0.000271621 0.000414919 0.000086262 3 6 0.000390485 0.000404011 -0.000192933 4 6 0.000225165 0.000005668 -0.000448837 5 6 -0.000053127 -0.000368392 -0.000418193 6 6 -0.000197644 -0.000236262 -0.000118781 7 1 -0.000035880 -0.000039229 -0.000006750 8 6 -0.000158483 -0.001165769 -0.000510537 9 6 -0.000635779 0.000870612 -0.000018294 10 1 0.000078570 0.000301164 -0.000018997 11 1 0.000102111 -0.000057265 -0.000121075 12 1 0.000005901 -0.000185373 0.000060657 13 1 0.000027248 -0.000025154 -0.000049195 14 1 0.000052686 0.000051914 -0.000019232 15 1 0.000033386 0.000054558 0.000022279 16 1 -0.000010968 0.000017025 0.000028266 17 1 -0.000034553 -0.000163929 -0.000130393 18 5 -0.000149071 0.000083956 0.001409984 19 1 -0.000819743 0.000379734 0.000329715 20 1 0.000928584 -0.000476969 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409984 RMS 0.000373701 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001075( 1) 3 C 2 -0.000218( 2) 1 0.000658( 20) 4 C 3 -0.001603( 3) 2 -0.003101( 21) 1 0.007041( 38) 0 5 C 4 -0.001614( 4) 3 -0.003955( 22) 2 0.003475( 39) 0 6 C 1 0.001144( 5) 2 0.002728( 23) 3 0.004578( 40) 0 7 H 6 0.000007( 6) 1 -0.000073( 24) 2 -0.000070( 41) 0 8 C 5 -0.000948( 7) 6 0.004105( 25) 1 0.000262( 42) 0 9 C 8 -0.000511( 8) 5 -0.002336( 26) 6 -0.003813( 43) 0 10 H 9 -0.000062( 9) 8 0.000000( 27) 5 0.000549( 44) 0 11 H 9 -0.000088( 10) 8 0.000255( 28) 5 0.000125( 45) 0 12 H 8 -0.000059( 11) 5 0.000004( 29) 6 -0.000347( 46) 0 13 H 4 -0.000002( 12) 5 -0.000115( 30) 6 -0.000045( 47) 0 14 H 3 -0.000019( 13) 4 -0.000108( 31) 5 0.000093( 48) 0 15 H 2 -0.000018( 14) 1 0.000074( 32) 6 -0.000097( 49) 0 16 H 1 -0.000005( 15) 2 -0.000061( 33) 3 0.000030( 50) 0 17 H 8 -0.000162( 16) 2 0.000207( 34) 3 -0.000404( 51) 0 18 B 9 -0.000084( 17) 2 -0.001815( 35) 3 0.004589( 52) 0 19 H 18 -0.000700( 18) 1 -0.002276( 36) 2 0.002368( 53) 0 20 H 18 -0.000146( 19) 19 -0.001195( 37) 1 -0.001655( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007041062 RMS 0.001934767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 20 Point Number: 250 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.94755 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454081 -0.167301 -0.189724 2 6 0 -2.344464 -0.082436 1.196441 3 6 0 -1.084666 -0.000402 1.773659 4 6 0 0.060255 -0.011589 0.976214 5 6 0 -0.033932 -0.108756 -0.411754 6 6 0 -1.312416 -0.180299 -0.978123 7 1 0 -1.409768 -0.258086 -2.056347 8 6 0 1.167161 -0.173048 -1.340449 9 6 0 2.557522 -0.308930 -0.665757 10 1 0 3.243425 -0.687510 -1.437994 11 1 0 2.519315 -1.068763 0.118349 12 1 0 1.013813 -1.022776 -2.012281 13 1 0 1.031127 0.044845 1.453500 14 1 0 -0.984634 0.068803 2.850682 15 1 0 -3.232844 -0.080315 1.816623 16 1 0 -3.430843 -0.229580 -0.655413 17 1 0 1.161759 0.712987 -1.985292 18 5 0 3.144548 1.061732 -0.208245 19 1 0 3.340291 1.901827 -1.035802 20 1 0 3.412379 1.317313 0.926296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393080 0.000000 3 C 2.399589 1.388164 0.000000 4 C 2.775886 2.415821 1.395309 0.000000 5 C 2.431018 2.815234 2.427306 1.394550 0.000000 6 C 1.387495 2.409031 2.767045 2.394185 1.400147 7 H 2.140820 3.388973 3.852407 3.379076 2.149398 8 C 3.799684 4.333074 3.846843 2.572594 1.519615 9 C 5.036153 5.248671 4.394482 3.003468 2.611555 10 H 5.855798 6.207324 5.433158 4.051894 3.482699 11 H 5.063814 5.078530 4.107326 2.810787 2.778793 12 H 4.009968 4.739004 4.447719 3.295888 2.120115 13 H 3.858999 3.387757 2.140358 1.083319 2.153397 14 H 3.385128 2.146747 1.083870 2.147530 3.402771 15 H 2.153942 1.083443 2.150093 3.399339 3.898655 16 H 1.083885 2.152030 3.384886 3.859726 3.407781 17 H 4.131982 4.801013 4.436786 3.241735 2.140318 18 B 5.731974 5.780270 4.789815 3.473878 3.393257 19 H 6.210627 6.421576 5.576001 4.297442 3.977091 20 H 6.153449 5.930726 4.762122 3.606273 3.962462 6 7 8 9 10 6 C 0.000000 7 H 1.085401 0.000000 8 C 2.505920 2.675875 0.000000 9 C 3.884654 4.204250 1.551379 0.000000 10 H 4.606998 4.713701 2.141275 1.100062 0.000000 11 H 4.083353 4.563353 2.181448 1.092533 1.758378 12 H 2.681527 2.541739 1.094035 2.169272 2.326667 13 H 3.384623 4.285880 2.805732 2.635581 3.713670 14 H 3.850875 4.936246 4.717445 5.005486 6.069698 15 H 3.392439 4.284285 5.416248 6.304189 7.273464 16 H 2.143433 2.459303 4.649098 5.988899 6.735576 17 H 2.816716 2.749688 1.095861 2.175694 2.567929 18 B 4.690403 5.089126 2.591646 1.559690 2.140539 19 H 5.097671 5.316935 3.020001 2.374259 2.622176 20 H 5.309740 5.884823 3.521407 2.431065 3.104470 11 12 13 14 15 11 H 0.000000 12 H 2.609260 0.000000 13 H 2.288549 3.626535 0.000000 14 H 4.586650 5.369706 2.452750 0.000000 15 H 6.078527 5.795069 4.281235 2.479106 0.000000 16 H 6.058656 4.714363 4.942874 4.285519 2.484440 17 H 3.072930 1.742265 3.505535 5.329974 5.864846 18 B 2.244235 3.484215 2.874370 5.233840 6.787893 19 H 3.290968 3.862553 3.870044 6.096696 7.434468 20 H 2.672770 4.456946 2.750905 4.959410 6.848724 16 17 18 19 20 16 H 0.000000 17 H 4.873295 0.000000 18 B 6.715893 2.685326 0.000000 19 H 7.108856 2.657231 1.195376 0.000000 20 H 7.191965 3.729323 1.193415 2.048581 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8091448 1.0276597 0.8563891 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7242424233 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000066 -0.000026 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400039837 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16838745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 5.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-04 4.38D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 4.80D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.20D-12 2.80D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000021277 0.000136378 0.000115091 2 6 0.000272351 0.000419726 0.000085389 3 6 0.000391882 0.000405872 -0.000195088 4 6 0.000224716 0.000000852 -0.000452192 5 6 -0.000054591 -0.000375938 -0.000421151 6 6 -0.000199405 -0.000240192 -0.000120584 7 1 -0.000036147 -0.000039589 -0.000006881 8 6 -0.000156884 -0.001168494 -0.000508279 9 6 -0.000647620 0.000881582 -0.000007583 10 1 0.000079991 0.000304187 -0.000016391 11 1 0.000103387 -0.000056697 -0.000121207 12 1 0.000006792 -0.000185227 0.000060464 13 1 0.000027179 -0.000025871 -0.000049453 14 1 0.000052928 0.000052271 -0.000019445 15 1 0.000033497 0.000055367 0.000022261 16 1 -0.000011092 0.000017371 0.000028345 17 1 -0.000034797 -0.000163941 -0.000129799 18 5 -0.000143512 0.000081557 0.001408612 19 1 -0.000830073 0.000382116 0.000342449 20 1 0.000942677 -0.000481332 -0.000014559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408612 RMS 0.000376243 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001091( 1) 3 C 2 -0.000216( 2) 1 0.000714( 20) 4 C 3 -0.001620( 3) 2 -0.003091( 21) 1 0.007041( 38) 0 5 C 4 -0.001637( 4) 3 -0.003977( 22) 2 0.003481( 39) 0 6 C 1 0.001159( 5) 2 0.002760( 23) 3 0.004598( 40) 0 7 H 6 0.000007( 6) 1 -0.000074( 24) 2 -0.000071( 41) 0 8 C 5 -0.000952( 7) 6 0.004154( 25) 1 0.000270( 42) 0 9 C 8 -0.000510( 8) 5 -0.002351( 26) 6 -0.003831( 43) 0 10 H 9 -0.000064( 9) 8 0.000005( 27) 5 0.000554( 44) 0 11 H 9 -0.000089( 10) 8 0.000258( 28) 5 0.000124( 45) 0 12 H 8 -0.000059( 11) 5 0.000006( 29) 6 -0.000347( 46) 0 13 H 4 -0.000002( 12) 5 -0.000115( 30) 6 -0.000046( 47) 0 14 H 3 -0.000019( 13) 4 -0.000108( 31) 5 0.000094( 48) 0 15 H 2 -0.000018( 14) 1 0.000074( 32) 6 -0.000098( 49) 0 16 H 1 -0.000005( 15) 2 -0.000062( 33) 3 0.000031( 50) 0 17 H 8 -0.000162( 16) 2 0.000205( 34) 3 -0.000403( 51) 0 18 B 9 -0.000088( 17) 2 -0.001779( 35) 3 0.004579( 52) 0 19 H 18 -0.000715( 18) 1 -0.002300( 36) 2 0.002382( 53) 0 20 H 18 -0.000161( 19) 19 -0.001224( 37) 1 -0.001668( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007040679 RMS 0.001941980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 20 Point Number: 251 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 9.98734 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454104 -0.167159 -0.189605 2 6 0 -2.344180 -0.081997 1.196530 3 6 0 -1.084258 0.000021 1.773455 4 6 0 0.060488 -0.011591 0.975742 5 6 0 -0.033989 -0.109151 -0.412194 6 6 0 -1.312624 -0.180551 -0.978249 7 1 0 -1.410218 -0.258579 -2.056433 8 6 0 1.166999 -0.174265 -1.340976 9 6 0 2.556842 -0.308005 -0.665759 10 1 0 3.244435 -0.683735 -1.438204 11 1 0 2.520599 -1.069477 0.116864 12 1 0 1.013898 -1.025076 -2.011538 13 1 0 1.031466 0.044520 1.452887 14 1 0 -0.983977 0.069453 2.850440 15 1 0 -3.232429 -0.079625 1.816898 16 1 0 -3.430981 -0.229363 -0.655061 17 1 0 1.161327 0.710958 -1.986897 18 5 0 3.144381 1.061807 -0.206660 19 1 0 3.329975 1.906714 -1.031660 20 1 0 3.424202 1.311371 0.926327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393092 0.000000 3 C 2.399590 1.388155 0.000000 4 C 2.775862 2.415809 1.395323 0.000000 5 C 2.431022 2.815264 2.427354 1.394565 0.000000 6 C 1.387485 2.409042 2.767062 2.394173 1.400151 7 H 2.140819 3.388987 3.852424 3.379063 2.149385 8 C 3.799749 4.333108 3.846845 2.572550 1.519621 9 C 5.035488 5.247782 4.393433 3.002360 2.610794 10 H 5.856552 6.207780 5.433218 4.051720 3.482946 11 H 5.065152 5.080046 4.108906 2.812283 2.779936 12 H 4.010299 4.738964 4.447388 3.295449 2.120115 13 H 3.858987 3.387730 2.140335 1.083334 2.153447 14 H 3.385134 2.146744 1.083870 2.147549 3.402816 15 H 2.153951 1.083443 2.150085 3.399334 3.898684 16 H 1.083886 2.152032 3.384881 3.859702 3.407784 17 H 4.131911 4.801205 4.437154 3.242091 2.140339 18 B 5.731813 5.779405 4.788489 3.472845 3.393438 19 H 6.202062 6.412163 5.566830 4.289417 3.970353 20 H 6.163265 5.940431 4.771109 3.614864 3.970971 6 7 8 9 10 6 C 0.000000 7 H 1.085400 0.000000 8 C 2.506021 2.676011 0.000000 9 C 3.884155 4.204043 1.550957 0.000000 10 H 4.607770 4.714738 2.141204 1.100286 0.000000 11 H 4.084490 4.564219 2.181498 1.092544 1.758116 12 H 2.682091 2.542807 1.094062 2.169328 2.328201 13 H 3.384647 4.285909 2.805692 2.634332 3.712950 14 H 3.850892 4.936263 4.717422 5.004351 6.069533 15 H 3.392445 4.284294 5.416280 6.303285 7.273954 16 H 2.143425 2.459305 4.649187 5.988349 6.736538 17 H 2.816486 2.749124 1.095840 2.175121 2.566237 18 B 4.690809 5.090132 2.593180 1.559602 2.138604 19 H 5.090506 5.311128 3.017386 2.374153 2.623552 20 H 5.318906 5.893489 3.527427 2.430932 3.098995 11 12 13 14 15 11 H 0.000000 12 H 2.608105 0.000000 13 H 2.289861 3.625822 0.000000 14 H 4.588207 5.369202 2.452710 0.000000 15 H 6.080070 5.795006 4.281205 2.479107 0.000000 16 H 6.059947 4.714885 4.942863 4.285518 2.484437 17 H 3.073008 1.742457 3.506154 5.330449 5.865064 18 B 2.244135 3.485917 2.872869 5.232013 6.786851 19 H 3.291187 3.862611 3.863144 6.087398 7.424619 20 H 2.672109 4.460897 2.758145 4.967556 6.858478 16 17 18 19 20 16 H 0.000000 17 H 4.873119 0.000000 18 B 6.715919 2.687906 0.000000 19 H 7.100365 2.654306 1.195383 0.000000 20 H 7.201957 3.737375 1.193416 2.048664 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8077867 1.0278997 0.8564618 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7288795809 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000066 -0.000026 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400106960 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16945193D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 5.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.76D-04 4.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 4.79D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.20D-12 2.80D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.27D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000022072 0.000137910 0.000114674 2 6 0.000272909 0.000424483 0.000084462 3 6 0.000393052 0.000407558 -0.000197147 4 6 0.000224083 -0.000004119 -0.000455293 5 6 -0.000056103 -0.000383444 -0.000423840 6 6 -0.000201102 -0.000244157 -0.000122328 7 1 -0.000036401 -0.000039945 -0.000007008 8 6 -0.000155185 -0.001170328 -0.000505555 9 6 -0.000658794 0.000892024 0.000003016 10 1 0.000081375 0.000307035 -0.000013769 11 1 0.000104636 -0.000056095 -0.000121290 12 1 0.000007711 -0.000184952 0.000060233 13 1 0.000027088 -0.000026570 -0.000049690 14 1 0.000053141 0.000052613 -0.000019649 15 1 0.000033588 0.000056181 0.000022229 16 1 -0.000011215 0.000017711 0.000028411 17 1 -0.000035043 -0.000163839 -0.000129120 18 5 -0.000137906 0.000079077 0.001406402 19 1 -0.000839796 0.000384188 0.000355360 20 1 0.000956032 -0.000485332 -0.000030099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406402 RMS 0.000378584 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001106( 1) 3 C 2 -0.000214( 2) 1 0.000771( 20) 4 C 3 -0.001637( 3) 2 -0.003079( 21) 1 0.007036( 38) 0 5 C 4 -0.001659( 4) 3 -0.003997( 22) 2 0.003485( 39) 0 6 C 1 0.001173( 5) 2 0.002791( 23) 3 0.004615( 40) 0 7 H 6 0.000007( 6) 1 -0.000074( 24) 2 -0.000071( 41) 0 8 C 5 -0.000955( 7) 6 0.004201( 25) 1 0.000278( 42) 0 9 C 8 -0.000509( 8) 5 -0.002365( 26) 6 -0.003847( 43) 0 10 H 9 -0.000066( 9) 8 0.000010( 27) 5 0.000559( 44) 0 11 H 9 -0.000089( 10) 8 0.000260( 28) 5 0.000123( 45) 0 12 H 8 -0.000059( 11) 5 0.000008( 29) 6 -0.000346( 46) 0 13 H 4 -0.000002( 12) 5 -0.000115( 30) 6 -0.000048( 47) 0 14 H 3 -0.000019( 13) 4 -0.000109( 31) 5 0.000094( 48) 0 15 H 2 -0.000018( 14) 1 0.000074( 32) 6 -0.000100( 49) 0 16 H 1 -0.000005( 15) 2 -0.000062( 33) 3 0.000031( 50) 0 17 H 8 -0.000162( 16) 2 0.000203( 34) 3 -0.000401( 51) 0 18 B 9 -0.000092( 17) 2 -0.001742( 35) 3 0.004566( 52) 0 19 H 18 -0.000730( 18) 1 -0.002323( 36) 2 0.002394( 53) 0 20 H 18 -0.000177( 19) 19 -0.001252( 37) 1 -0.001679( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007036136 RMS 0.001948098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 20 Point Number: 252 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.02713 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454127 -0.167016 -0.189487 2 6 0 -2.343899 -0.081558 1.196616 3 6 0 -1.083853 0.000442 1.773251 4 6 0 0.060718 -0.011598 0.975272 5 6 0 -0.034048 -0.109549 -0.412631 6 6 0 -1.312832 -0.180805 -0.978376 7 1 0 -1.410665 -0.259070 -2.056520 8 6 0 1.166840 -0.175470 -1.341495 9 6 0 2.556157 -0.307080 -0.665751 10 1 0 3.245452 -0.679966 -1.438379 11 1 0 2.521884 -1.070175 0.115394 12 1 0 1.013994 -1.027346 -2.010805 13 1 0 1.031800 0.044190 1.452277 14 1 0 -0.983324 0.070100 2.850199 15 1 0 -3.232017 -0.078931 1.817171 16 1 0 -3.431120 -0.229144 -0.654713 17 1 0 1.160898 0.708954 -1.988475 18 5 0 3.144221 1.061877 -0.205094 19 1 0 3.319650 1.911575 -1.027402 20 1 0 3.436063 1.305444 0.926165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393103 0.000000 3 C 2.399590 1.388145 0.000000 4 C 2.775836 2.415796 1.395335 0.000000 5 C 2.431025 2.815293 2.427400 1.394579 0.000000 6 C 1.387476 2.409054 2.767080 2.394162 1.400155 7 H 2.140818 3.389002 3.852441 3.379049 2.149372 8 C 3.799816 4.333142 3.846844 2.572503 1.519627 9 C 5.034818 5.246887 4.392377 3.001247 2.610029 10 H 5.857307 6.208231 5.433268 4.051537 3.483195 11 H 5.066491 5.081560 4.110481 2.813772 2.781079 12 H 4.010640 4.738936 4.447066 3.295017 2.120119 13 H 3.858974 3.387701 2.140310 1.083349 2.153497 14 H 3.385140 2.146741 1.083870 2.147568 3.402860 15 H 2.153961 1.083443 2.150078 3.399328 3.898713 16 H 1.083886 2.152034 3.384875 3.859677 3.407786 17 H 4.131838 4.801387 4.437509 3.242435 2.140356 18 B 5.731660 5.778555 4.787182 3.471830 3.393627 19 H 6.193476 6.402705 5.557602 4.281348 3.963607 20 H 6.173099 5.950200 4.780191 3.623529 3.979478 6 7 8 9 10 6 C 0.000000 7 H 1.085399 0.000000 8 C 2.506124 2.676151 0.000000 9 C 3.883653 4.203835 1.550533 0.000000 10 H 4.608548 4.715790 2.141151 1.100511 0.000000 11 H 4.085628 4.565090 2.181551 1.092555 1.757847 12 H 2.682659 2.543876 1.094089 2.169384 2.329753 13 H 3.384670 4.285937 2.805646 2.633078 3.712216 14 H 3.850910 4.936280 4.717394 5.003208 6.069353 15 H 3.392452 4.284303 5.416312 6.302374 7.274438 16 H 2.143417 2.459308 4.649278 5.987794 6.737505 17 H 2.816258 2.748569 1.095821 2.174552 2.564580 18 B 4.691220 5.091136 2.594700 1.559508 2.136646 19 H 5.083340 5.305343 3.014798 2.374056 2.624975 20 H 5.328059 5.902109 3.533378 2.430774 3.093421 11 12 13 14 15 11 H 0.000000 12 H 2.606970 0.000000 13 H 2.291161 3.625114 0.000000 14 H 4.589757 5.368708 2.452668 0.000000 15 H 6.081610 5.794955 4.281172 2.479108 0.000000 16 H 6.061242 4.715416 4.942850 4.285516 2.484434 17 H 3.073085 1.742647 3.506759 5.330909 5.865271 18 B 2.244028 3.487595 2.871392 5.230207 6.785824 19 H 3.291390 3.862693 3.856190 6.078027 7.414719 20 H 2.671449 4.464765 2.765509 4.975838 6.868310 16 17 18 19 20 16 H 0.000000 17 H 4.872943 0.000000 18 B 6.715951 2.690460 0.000000 19 H 7.091860 2.651448 1.195388 0.000000 20 H 7.211957 3.745304 1.193417 2.048748 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8064621 1.0281362 0.8565340 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7337017410 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000067 -0.000025 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400174798 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17066336D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-02 5.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-04 4.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 4.82D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.20D-12 2.79D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.27D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000022898 0.000139373 0.000114208 2 6 0.000273289 0.000429188 0.000083479 3 6 0.000393988 0.000409061 -0.000199104 4 6 0.000223265 -0.000009244 -0.000458128 5 6 -0.000057663 -0.000390900 -0.000426245 6 6 -0.000202730 -0.000248152 -0.000124009 7 1 -0.000036638 -0.000040295 -0.000007132 8 6 -0.000153389 -0.001171254 -0.000502356 9 6 -0.000669243 0.000901903 0.000013461 10 1 0.000082718 0.000309697 -0.000011141 11 1 0.000105858 -0.000055462 -0.000121324 12 1 0.000008656 -0.000184547 0.000059966 13 1 0.000026977 -0.000027248 -0.000049904 14 1 0.000053324 0.000052941 -0.000019844 15 1 0.000033658 0.000056999 0.000022184 16 1 -0.000011336 0.000018045 0.000028463 17 1 -0.000035290 -0.000163624 -0.000128355 18 5 -0.000132267 0.000076529 0.001403350 19 1 -0.000848875 0.000385939 0.000368421 20 1 0.000968597 -0.000488951 -0.000045990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403350 RMS 0.000380714 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001121( 1) 3 C 2 -0.000211( 2) 1 0.000829( 20) 4 C 3 -0.001652( 3) 2 -0.003063( 21) 1 0.007027( 38) 0 5 C 4 -0.001680( 4) 3 -0.004013( 22) 2 0.003487( 39) 0 6 C 1 0.001186( 5) 2 0.002821( 23) 3 0.004628( 40) 0 7 H 6 0.000007( 6) 1 -0.000075( 24) 2 -0.000072( 41) 0 8 C 5 -0.000957( 7) 6 0.004245( 25) 1 0.000288( 42) 0 9 C 8 -0.000507( 8) 5 -0.002376( 26) 6 -0.003860( 43) 0 10 H 9 -0.000068( 9) 8 0.000016( 27) 5 0.000563( 44) 0 11 H 9 -0.000089( 10) 8 0.000262( 28) 5 0.000121( 45) 0 12 H 8 -0.000059( 11) 5 0.000010( 29) 6 -0.000345( 46) 0 13 H 4 -0.000002( 12) 5 -0.000116( 30) 6 -0.000049( 47) 0 14 H 3 -0.000019( 13) 4 -0.000109( 31) 5 0.000095( 48) 0 15 H 2 -0.000018( 14) 1 0.000074( 32) 6 -0.000101( 49) 0 16 H 1 -0.000005( 15) 2 -0.000062( 33) 3 0.000032( 50) 0 17 H 8 -0.000162( 16) 2 0.000201( 34) 3 -0.000400( 51) 0 18 B 9 -0.000095( 17) 2 -0.001705( 35) 3 0.004551( 52) 0 19 H 18 -0.000745( 18) 1 -0.002343( 36) 2 0.002404( 53) 0 20 H 18 -0.000192( 19) 19 -0.001279( 37) 1 -0.001689( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007027409 RMS 0.001953085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 20 Point Number: 253 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.06693 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454151 -0.166873 -0.189371 2 6 0 -2.343621 -0.081118 1.196701 3 6 0 -1.083451 0.000859 1.773048 4 6 0 0.060945 -0.011610 0.974804 5 6 0 -0.034107 -0.109951 -0.413067 6 6 0 -1.313039 -0.181060 -0.978503 7 1 0 -1.411111 -0.259561 -2.056608 8 6 0 1.166685 -0.176664 -1.342005 9 6 0 2.555470 -0.306154 -0.665732 10 1 0 3.246474 -0.676203 -1.438520 11 1 0 2.523171 -1.070858 0.113939 12 1 0 1.014100 -1.029589 -2.010084 13 1 0 1.032129 0.043855 1.451671 14 1 0 -0.982677 0.070744 2.849957 15 1 0 -3.231608 -0.078235 1.817440 16 1 0 -3.431258 -0.228923 -0.654367 17 1 0 1.160469 0.706972 -1.990028 18 5 0 3.144069 1.061944 -0.203548 19 1 0 3.309320 1.916409 -1.023028 20 1 0 3.447957 1.299533 0.925810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393114 0.000000 3 C 2.399591 1.388136 0.000000 4 C 2.775809 2.415783 1.395347 0.000000 5 C 2.431027 2.815322 2.427447 1.394593 0.000000 6 C 1.387468 2.409066 2.767099 2.394150 1.400158 7 H 2.140817 3.389016 3.852459 3.379036 2.149360 8 C 3.799884 4.333175 3.846841 2.572452 1.519631 9 C 5.034145 5.245987 4.391315 3.000128 2.609261 10 H 5.858064 6.208677 5.433308 4.051347 3.483448 11 H 5.067832 5.083072 4.112049 2.815254 2.782220 12 H 4.010990 4.738919 4.446755 3.294592 2.120126 13 H 3.858960 3.387670 2.140283 1.083363 2.153547 14 H 3.385146 2.146739 1.083870 2.147587 3.402905 15 H 2.153970 1.083443 2.150071 3.399321 3.898741 16 H 1.083887 2.152035 3.384869 3.859651 3.407787 17 H 4.131761 4.801559 4.437850 3.242768 2.140370 18 B 5.731515 5.777718 4.785892 3.470833 3.393824 19 H 6.184872 6.393203 5.548316 4.273234 3.956854 20 H 6.182949 5.960030 4.789366 3.632265 3.987983 6 7 8 9 10 6 C 0.000000 7 H 1.085399 0.000000 8 C 2.506230 2.676296 0.000000 9 C 3.883148 4.203626 1.550109 0.000000 10 H 4.609333 4.716855 2.141116 1.100739 0.000000 11 H 4.086769 4.565966 2.181607 1.092567 1.757569 12 H 2.683233 2.544947 1.094117 2.169438 2.331322 13 H 3.384693 4.285966 2.805595 2.631819 3.711471 14 H 3.850929 4.936298 4.717363 5.002059 6.069158 15 H 3.392459 4.284313 5.416343 6.301457 7.274916 16 H 2.143410 2.459311 4.649372 5.987237 6.738476 17 H 2.816030 2.748025 1.095803 2.173985 2.562957 18 B 4.691634 5.092138 2.596205 1.559408 2.134666 19 H 5.076176 5.299585 3.012239 2.373970 2.626446 20 H 5.337195 5.910679 3.539258 2.430590 3.087747 11 12 13 14 15 11 H 0.000000 12 H 2.605853 0.000000 13 H 2.292449 3.624411 0.000000 14 H 4.591299 5.368225 2.452624 0.000000 15 H 6.083150 5.794916 4.281138 2.479109 0.000000 16 H 6.062539 4.715956 4.942836 4.285515 2.484431 17 H 3.073160 1.742834 3.507348 5.331352 5.865467 18 B 2.243916 3.489248 2.869939 5.228423 6.784811 19 H 3.291578 3.862799 3.849181 6.068585 7.404769 20 H 2.670790 4.468550 2.772992 4.984253 6.878215 16 17 18 19 20 16 H 0.000000 17 H 4.872766 0.000000 18 B 6.715989 2.692988 0.000000 19 H 7.083344 2.648658 1.195393 0.000000 20 H 7.221962 3.753111 1.193418 2.048834 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8051711 1.0283691 0.8566057 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7387064121 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000067 -0.000024 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400243314 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17202785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-04 4.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 4.85D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-12 2.78D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.27D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000023755 0.000140766 0.000113690 2 6 0.000273483 0.000433836 0.000082441 3 6 0.000394680 0.000410377 -0.000200952 4 6 0.000222258 -0.000014518 -0.000460682 5 6 -0.000059268 -0.000398290 -0.000428353 6 6 -0.000204287 -0.000252174 -0.000125620 7 1 -0.000036860 -0.000040640 -0.000007251 8 6 -0.000151498 -0.001171258 -0.000498674 9 6 -0.000678908 0.000911185 0.000023709 10 1 0.000084011 0.000312163 -0.000008518 11 1 0.000107051 -0.000054798 -0.000121311 12 1 0.000009626 -0.000184011 0.000059664 13 1 0.000026844 -0.000027904 -0.000050095 14 1 0.000053476 0.000053254 -0.000020028 15 1 0.000033706 0.000057822 0.000022124 16 1 -0.000011454 0.000018374 0.000028502 17 1 -0.000035538 -0.000163294 -0.000127505 18 5 -0.000126614 0.000073925 0.001399452 19 1 -0.000857271 0.000387358 0.000381605 20 1 0.000980320 -0.000492173 -0.000062196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399452 RMS 0.000382623 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001135( 1) 3 C 2 -0.000208( 2) 1 0.000888( 20) 4 C 3 -0.001666( 3) 2 -0.003045( 21) 1 0.007014( 38) 0 5 C 4 -0.001701( 4) 3 -0.004027( 22) 2 0.003487( 39) 0 6 C 1 0.001199( 5) 2 0.002848( 23) 3 0.004639( 40) 0 7 H 6 0.000007( 6) 1 -0.000075( 24) 2 -0.000073( 41) 0 8 C 5 -0.000958( 7) 6 0.004287( 25) 1 0.000298( 42) 0 9 C 8 -0.000505( 8) 5 -0.002386( 26) 6 -0.003871( 43) 0 10 H 9 -0.000070( 9) 8 0.000021( 27) 5 0.000567( 44) 0 11 H 9 -0.000089( 10) 8 0.000264( 28) 5 0.000120( 45) 0 12 H 8 -0.000058( 11) 5 0.000012( 29) 6 -0.000344( 46) 0 13 H 4 -0.000003( 12) 5 -0.000116( 30) 6 -0.000050( 47) 0 14 H 3 -0.000019( 13) 4 -0.000109( 31) 5 0.000095( 48) 0 15 H 2 -0.000018( 14) 1 0.000074( 32) 6 -0.000102( 49) 0 16 H 1 -0.000004( 15) 2 -0.000062( 33) 3 0.000032( 50) 0 17 H 8 -0.000161( 16) 2 0.000199( 34) 3 -0.000398( 51) 0 18 B 9 -0.000099( 17) 2 -0.001667( 35) 3 0.004533( 52) 0 19 H 18 -0.000760( 18) 1 -0.002360( 36) 2 0.002411( 53) 0 20 H 18 -0.000208( 19) 19 -0.001305( 37) 1 -0.001697( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007014487 RMS 0.001956908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 20 Point Number: 254 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.10672 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454175 -0.166730 -0.189256 2 6 0 -2.343344 -0.080678 1.196784 3 6 0 -1.083053 0.001274 1.772844 4 6 0 0.061169 -0.011627 0.974337 5 6 0 -0.034168 -0.110357 -0.413500 6 6 0 -1.313246 -0.181316 -0.978631 7 1 0 -1.411555 -0.260052 -2.056696 8 6 0 1.166533 -0.177846 -1.342507 9 6 0 2.554779 -0.305227 -0.665702 10 1 0 3.247503 -0.672446 -1.438629 11 1 0 2.524461 -1.071527 0.112496 12 1 0 1.014217 -1.031804 -2.009372 13 1 0 1.032453 0.043515 1.451069 14 1 0 -0.982033 0.071386 2.849716 15 1 0 -3.231203 -0.077535 1.817706 16 1 0 -3.431397 -0.228700 -0.654024 17 1 0 1.160041 0.705013 -1.991556 18 5 0 3.143925 1.062008 -0.202021 19 1 0 3.298986 1.921214 -1.018534 20 1 0 3.459881 1.293638 0.925262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393124 0.000000 3 C 2.399592 1.388127 0.000000 4 C 2.775782 2.415768 1.395357 0.000000 5 C 2.431029 2.815349 2.427493 1.394607 0.000000 6 C 1.387459 2.409078 2.767118 2.394138 1.400161 7 H 2.140817 3.389031 3.852477 3.379022 2.149348 8 C 3.799953 4.333206 3.846834 2.572397 1.519635 9 C 5.033469 5.245082 4.390247 2.999004 2.608491 10 H 5.858823 6.209119 5.433338 4.051149 3.483704 11 H 5.069175 5.084584 4.113613 2.816730 2.783362 12 H 4.011349 4.738913 4.446453 3.294174 2.120137 13 H 3.858944 3.387638 2.140254 1.083377 2.153595 14 H 3.385152 2.146736 1.083870 2.147604 3.402948 15 H 2.153979 1.083442 2.150064 3.399313 3.898768 16 H 1.083887 2.152036 3.384863 3.859624 3.407789 17 H 4.131680 4.801722 4.438178 3.243088 2.140379 18 B 5.731377 5.776894 4.784620 3.469855 3.394029 19 H 6.176252 6.383659 5.538974 4.265076 3.950097 20 H 6.192810 5.969916 4.798630 3.641067 3.996481 6 7 8 9 10 6 C 0.000000 7 H 1.085398 0.000000 8 C 2.506337 2.676446 0.000000 9 C 3.882641 4.203416 1.549683 0.000000 10 H 4.610124 4.717933 2.141098 1.100968 0.000000 11 H 4.087913 4.566849 2.181667 1.092579 1.757283 12 H 2.683811 2.546018 1.094144 2.169491 2.332906 13 H 3.384715 4.285993 2.805538 2.630555 3.710714 14 H 3.850947 4.936316 4.717328 5.000904 6.068950 15 H 3.392466 4.284322 5.416373 6.300536 7.275388 16 H 2.143403 2.459315 4.649468 5.986676 6.739452 17 H 2.815804 2.747490 1.095786 2.173423 2.561370 18 B 4.692052 5.093138 2.597696 1.559302 2.132665 19 H 5.069016 5.293855 3.009713 2.373894 2.627965 20 H 5.346311 5.919199 3.545065 2.430380 3.081975 11 12 13 14 15 11 H 0.000000 12 H 2.604754 0.000000 13 H 2.293727 3.623713 0.000000 14 H 4.592834 5.367753 2.452579 0.000000 15 H 6.084689 5.794890 4.281103 2.479111 0.000000 16 H 6.063840 4.716506 4.942820 4.285514 2.484427 17 H 3.073235 1.743018 3.507923 5.331780 5.865653 18 B 2.243798 3.490876 2.868509 5.226658 6.783812 19 H 3.291750 3.862932 3.842117 6.059072 7.394771 20 H 2.670132 4.472251 2.780592 4.992798 6.888192 16 17 18 19 20 16 H 0.000000 17 H 4.872588 0.000000 18 B 6.716032 2.695491 0.000000 19 H 7.074819 2.645941 1.195396 0.000000 20 H 7.231969 3.760794 1.193418 2.048922 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8039136 1.0285985 0.8566769 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7438906337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000068 -0.000023 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400312466 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17354775D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 4.88D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-12 2.77D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.27D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000024643 0.000142087 0.000113121 2 6 0.000273485 0.000438422 0.000081346 3 6 0.000395118 0.000411499 -0.000202685 4 6 0.000221060 -0.000019936 -0.000462942 5 6 -0.000060919 -0.000405602 -0.000430149 6 6 -0.000205769 -0.000256217 -0.000127157 7 1 -0.000037065 -0.000040979 -0.000007366 8 6 -0.000149517 -0.001170325 -0.000494503 9 6 -0.000687731 0.000919833 0.000033715 10 1 0.000085247 0.000314421 -0.000005910 11 1 0.000108214 -0.000054105 -0.000121251 12 1 0.000010619 -0.000183342 0.000059327 13 1 0.000026692 -0.000028536 -0.000050263 14 1 0.000053596 0.000053552 -0.000020202 15 1 0.000033732 0.000058647 0.000022050 16 1 -0.000011571 0.000018698 0.000028527 17 1 -0.000035785 -0.000162849 -0.000126570 18 5 -0.000120967 0.000071281 0.001394711 19 1 -0.000864946 0.000388433 0.000394882 20 1 0.000991149 -0.000494982 -0.000078680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394711 RMS 0.000384300 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001148( 1) 3 C 2 -0.000205( 2) 1 0.000947( 20) 4 C 3 -0.001680( 3) 2 -0.003024( 21) 1 0.006997( 38) 0 5 C 4 -0.001720( 4) 3 -0.004037( 22) 2 0.003485( 39) 0 6 C 1 0.001211( 5) 2 0.002875( 23) 3 0.004646( 40) 0 7 H 6 0.000007( 6) 1 -0.000076( 24) 2 -0.000073( 41) 0 8 C 5 -0.000959( 7) 6 0.004327( 25) 1 0.000308( 42) 0 9 C 8 -0.000503( 8) 5 -0.002393( 26) 6 -0.003880( 43) 0 10 H 9 -0.000072( 9) 8 0.000026( 27) 5 0.000570( 44) 0 11 H 9 -0.000089( 10) 8 0.000267( 28) 5 0.000118( 45) 0 12 H 8 -0.000058( 11) 5 0.000014( 29) 6 -0.000343( 46) 0 13 H 4 -0.000003( 12) 5 -0.000116( 30) 6 -0.000051( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000096( 48) 0 15 H 2 -0.000018( 14) 1 0.000074( 32) 6 -0.000104( 49) 0 16 H 1 -0.000004( 15) 2 -0.000062( 33) 3 0.000033( 50) 0 17 H 8 -0.000161( 16) 2 0.000196( 34) 3 -0.000395( 51) 0 18 B 9 -0.000103( 17) 2 -0.001629( 35) 3 0.004513( 52) 0 19 H 18 -0.000774( 18) 1 -0.002375( 36) 2 0.002416( 53) 0 20 H 18 -0.000225( 19) 19 -0.001330( 37) 1 -0.001704( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006997372 RMS 0.001959534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 20 Point Number: 255 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.14651 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454200 -0.166587 -0.189143 2 6 0 -2.343071 -0.080237 1.196864 3 6 0 -1.082657 0.001687 1.772640 4 6 0 0.061389 -0.011650 0.973873 5 6 0 -0.034229 -0.110767 -0.413932 6 6 0 -1.313453 -0.181575 -0.978759 7 1 0 -1.411998 -0.260543 -2.056784 8 6 0 1.166385 -0.179017 -1.343000 9 6 0 2.554086 -0.304300 -0.665664 10 1 0 3.248537 -0.668695 -1.438706 11 1 0 2.525754 -1.072182 0.111067 12 1 0 1.014345 -1.033990 -2.008671 13 1 0 1.032773 0.043171 1.450469 14 1 0 -0.981394 0.072026 2.849474 15 1 0 -3.230801 -0.076831 1.817968 16 1 0 -3.431536 -0.228475 -0.653684 17 1 0 1.159615 0.703076 -1.993059 18 5 0 3.143787 1.062068 -0.200512 19 1 0 3.288652 1.925991 -1.013920 20 1 0 3.471831 1.287761 0.924520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393135 0.000000 3 C 2.399592 1.388118 0.000000 4 C 2.775753 2.415752 1.395367 0.000000 5 C 2.431030 2.815376 2.427538 1.394621 0.000000 6 C 1.387451 2.409090 2.767137 2.394125 1.400163 7 H 2.140817 3.389047 3.852495 3.379009 2.149336 8 C 3.800023 4.333237 3.846824 2.572339 1.519638 9 C 5.032789 5.244174 4.389175 2.997876 2.607719 10 H 5.859585 6.209556 5.433360 4.050945 3.483963 11 H 5.070520 5.086095 4.115173 2.818201 2.784503 12 H 4.011717 4.738918 4.446162 3.293763 2.120152 13 H 3.858926 3.387604 2.140224 1.083390 2.153644 14 H 3.385158 2.146734 1.083870 2.147622 3.402992 15 H 2.153988 1.083442 2.150057 3.399304 3.898795 16 H 1.083888 2.152037 3.384857 3.859596 3.407789 17 H 4.131596 4.801874 4.438493 3.243396 2.140385 18 B 5.731247 5.776083 4.783364 3.468894 3.394242 19 H 6.167616 6.374073 5.529575 4.256876 3.943337 20 H 6.202679 5.979855 4.807978 3.649934 4.004971 6 7 8 9 10 6 C 0.000000 7 H 1.085397 0.000000 8 C 2.506447 2.676601 0.000000 9 C 3.882132 4.203207 1.549256 0.000000 10 H 4.610921 4.719025 2.141098 1.101199 0.000000 11 H 4.089060 4.567738 2.181729 1.092592 1.756990 12 H 2.684395 2.547092 1.094172 2.169543 2.334505 13 H 3.384735 4.286020 2.805475 2.629287 3.709946 14 H 3.850967 4.936334 4.717289 4.999743 6.068729 15 H 3.392473 4.284332 5.416402 6.299610 7.275854 16 H 2.143396 2.459319 4.649567 5.986114 6.740432 17 H 2.815578 2.746964 1.095770 2.172864 2.559817 18 B 4.692474 5.094136 2.599171 1.559191 2.130642 19 H 5.061861 5.288156 3.007220 2.373829 2.629534 20 H 5.355405 5.927664 3.550798 2.430144 3.076104 11 12 13 14 15 11 H 0.000000 12 H 2.603671 0.000000 13 H 2.294995 3.623019 0.000000 14 H 4.594363 5.367292 2.452532 0.000000 15 H 6.086228 5.794876 4.281065 2.479113 0.000000 16 H 6.065145 4.717065 4.942803 4.285512 2.484423 17 H 3.073309 1.743201 3.508483 5.332192 5.865828 18 B 2.243674 3.492481 2.867103 5.224914 6.782827 19 H 3.291907 3.863093 3.834999 6.049487 7.384724 20 H 2.669475 4.475866 2.788303 5.001467 6.898235 16 17 18 19 20 16 H 0.000000 17 H 4.872409 0.000000 18 B 6.716081 2.697970 0.000000 19 H 7.066287 2.643300 1.195399 0.000000 20 H 7.241973 3.768351 1.193419 2.049010 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8026897 1.0288244 0.8567476 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7492509815 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000068 -0.000023 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400382212 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17521803D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 4.91D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.76D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.27D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000025563 0.000143336 0.000112499 2 6 0.000273290 0.000442942 0.000080196 3 6 0.000395296 0.000412423 -0.000204295 4 6 0.000219671 -0.000025493 -0.000464894 5 6 -0.000062611 -0.000412821 -0.000431620 6 6 -0.000207170 -0.000260278 -0.000128614 7 1 -0.000037251 -0.000041312 -0.000007476 8 6 -0.000147449 -0.001168442 -0.000489837 9 6 -0.000695654 0.000927813 0.000043429 10 1 0.000086418 0.000316459 -0.000003328 11 1 0.000109348 -0.000053383 -0.000121145 12 1 0.000011634 -0.000182541 0.000058958 13 1 0.000026519 -0.000029143 -0.000050406 14 1 0.000053682 0.000053832 -0.000020365 15 1 0.000033734 0.000059475 0.000021961 16 1 -0.000011685 0.000019015 0.000028537 17 1 -0.000036032 -0.000162288 -0.000125550 18 5 -0.000115350 0.000068611 0.001389133 19 1 -0.000871861 0.000389156 0.000408218 20 1 0.001001034 -0.000497362 -0.000095400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389133 RMS 0.000385736 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001161( 1) 3 C 2 -0.000201( 2) 1 0.001007( 20) 4 C 3 -0.001692( 3) 2 -0.003000( 21) 1 0.006976( 38) 0 5 C 4 -0.001739( 4) 3 -0.004045( 22) 2 0.003481( 39) 0 6 C 1 0.001222( 5) 2 0.002899( 23) 3 0.004650( 40) 0 7 H 6 0.000007( 6) 1 -0.000076( 24) 2 -0.000074( 41) 0 8 C 5 -0.000959( 7) 6 0.004363( 25) 1 0.000320( 42) 0 9 C 8 -0.000499( 8) 5 -0.002398( 26) 6 -0.003887( 43) 0 10 H 9 -0.000073( 9) 8 0.000031( 27) 5 0.000574( 44) 0 11 H 9 -0.000089( 10) 8 0.000268( 28) 5 0.000116( 45) 0 12 H 8 -0.000058( 11) 5 0.000016( 29) 6 -0.000341( 46) 0 13 H 4 -0.000003( 12) 5 -0.000116( 30) 6 -0.000052( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000096( 48) 0 15 H 2 -0.000018( 14) 1 0.000073( 32) 6 -0.000105( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000034( 50) 0 17 H 8 -0.000161( 16) 2 0.000194( 34) 3 -0.000393( 51) 0 18 B 9 -0.000107( 17) 2 -0.001591( 35) 3 0.004490( 52) 0 19 H 18 -0.000788( 18) 1 -0.002386( 36) 2 0.002419( 53) 0 20 H 18 -0.000241( 19) 19 -0.001354( 37) 1 -0.001709( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006976081 RMS 0.001960933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 20 Point Number: 256 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.18630 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454226 -0.166444 -0.189032 2 6 0 -2.342799 -0.079794 1.196944 3 6 0 -1.082265 0.002097 1.772437 4 6 0 0.061607 -0.011678 0.973410 5 6 0 -0.034292 -0.111180 -0.414361 6 6 0 -1.313660 -0.181835 -0.978887 7 1 0 -1.412439 -0.261033 -2.056873 8 6 0 1.166240 -0.180177 -1.343484 9 6 0 2.553390 -0.303372 -0.665616 10 1 0 3.249577 -0.664950 -1.438751 11 1 0 2.527050 -1.072823 0.109651 12 1 0 1.014485 -1.036150 -2.007979 13 1 0 1.033087 0.042822 1.449873 14 1 0 -0.980758 0.072664 2.849233 15 1 0 -3.230403 -0.076123 1.818228 16 1 0 -3.431675 -0.228249 -0.653347 17 1 0 1.159188 0.701162 -1.994538 18 5 0 3.143657 1.062125 -0.199022 19 1 0 3.278318 1.930738 -1.009184 20 1 0 3.483802 1.281903 0.923586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393145 0.000000 3 C 2.399592 1.388109 0.000000 4 C 2.775723 2.415735 1.395376 0.000000 5 C 2.431030 2.815403 2.427583 1.394635 0.000000 6 C 1.387444 2.409103 2.767157 2.394113 1.400165 7 H 2.140817 3.389062 3.852514 3.378995 2.149324 8 C 3.800095 4.333267 3.846811 2.572276 1.519640 9 C 5.032108 5.243261 4.388097 2.996745 2.606946 10 H 5.860348 6.209989 5.433372 4.050733 3.484226 11 H 5.071868 5.087607 4.116729 2.819667 2.785645 12 H 4.012096 4.738935 4.445881 3.293357 2.120170 13 H 3.858907 3.387568 2.140192 1.083403 2.153691 14 H 3.385164 2.146732 1.083870 2.147638 3.403034 15 H 2.153996 1.083442 2.150049 3.399294 3.898821 16 H 1.083888 2.152037 3.384850 3.859567 3.407789 17 H 4.131508 4.802017 4.438795 3.243693 2.140387 18 B 5.731124 5.775284 4.782126 3.467951 3.394463 19 H 6.158968 6.364448 5.520122 4.248634 3.936576 20 H 6.212552 5.989844 4.817407 3.658859 4.013448 6 7 8 9 10 6 C 0.000000 7 H 1.085396 0.000000 8 C 2.506558 2.676760 0.000000 9 C 3.881622 4.202998 1.548829 0.000000 10 H 4.611724 4.720129 2.141115 1.101432 0.000000 11 H 4.090211 4.568633 2.181794 1.092606 1.756689 12 H 2.684984 2.548167 1.094200 2.169593 2.336118 13 H 3.384755 4.286047 2.805406 2.628015 3.709167 14 H 3.850986 4.936353 4.717245 4.998577 6.068494 15 H 3.392481 4.284343 5.416430 6.298681 7.276315 16 H 2.143389 2.459324 4.649668 5.985549 6.741416 17 H 2.815352 2.746447 1.095756 2.172309 2.558298 18 B 4.692899 5.095132 2.600632 1.559073 2.128600 19 H 5.054715 5.282492 3.004762 2.373775 2.631151 20 H 5.364473 5.936073 3.556456 2.429882 3.070136 11 12 13 14 15 11 H 0.000000 12 H 2.602606 0.000000 13 H 2.296254 3.622329 0.000000 14 H 4.595886 5.366840 2.452483 0.000000 15 H 6.087767 5.794875 4.281026 2.479115 0.000000 16 H 6.066455 4.717633 4.942784 4.285511 2.484418 17 H 3.073383 1.743380 3.509029 5.332589 5.865992 18 B 2.243543 3.494061 2.865718 5.223188 6.781854 19 H 3.292047 3.863284 3.827826 6.039830 7.374632 20 H 2.668819 4.479394 2.796122 5.010257 6.908340 16 17 18 19 20 16 H 0.000000 17 H 4.872230 0.000000 18 B 6.716135 2.700424 0.000000 19 H 7.057751 2.640737 1.195401 0.000000 20 H 7.251971 3.775783 1.193419 2.049100 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8014991 1.0290466 0.8568177 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7547835652 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000068 -0.000022 -0.000002 Rot= 1.000000 -0.000030 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400452504 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17702533D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 4.94D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.75D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000026514 0.000144511 0.000111823 2 6 0.000272893 0.000447392 0.000078990 3 6 0.000395204 0.000413144 -0.000205776 4 6 0.000218090 -0.000031184 -0.000466526 5 6 -0.000064344 -0.000419934 -0.000432754 6 6 -0.000208486 -0.000264350 -0.000129985 7 1 -0.000037419 -0.000041638 -0.000007581 8 6 -0.000145298 -0.001165599 -0.000484673 9 6 -0.000702622 0.000935090 0.000052805 10 1 0.000087518 0.000318269 -0.000000785 11 1 0.000110452 -0.000052635 -0.000120995 12 1 0.000012670 -0.000181607 0.000058555 13 1 0.000026327 -0.000029723 -0.000050525 14 1 0.000053733 0.000054096 -0.000020516 15 1 0.000033712 0.000060306 0.000021857 16 1 -0.000011796 0.000019326 0.000028532 17 1 -0.000036277 -0.000161611 -0.000124446 18 5 -0.000109785 0.000065930 0.001382730 19 1 -0.000877983 0.000389516 0.000421581 20 1 0.001009925 -0.000499298 -0.000112312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382730 RMS 0.000386923 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001174( 1) 3 C 2 -0.000197( 2) 1 0.001066( 20) 4 C 3 -0.001703( 3) 2 -0.002973( 21) 1 0.006951( 38) 0 5 C 4 -0.001757( 4) 3 -0.004049( 22) 2 0.003475( 39) 0 6 C 1 0.001233( 5) 2 0.002921( 23) 3 0.004651( 40) 0 7 H 6 0.000007( 6) 1 -0.000077( 24) 2 -0.000074( 41) 0 8 C 5 -0.000958( 7) 6 0.004397( 25) 1 0.000332( 42) 0 9 C 8 -0.000496( 8) 5 -0.002401( 26) 6 -0.003891( 43) 0 10 H 9 -0.000075( 9) 8 0.000035( 27) 5 0.000577( 44) 0 11 H 9 -0.000089( 10) 8 0.000270( 28) 5 0.000115( 45) 0 12 H 8 -0.000058( 11) 5 0.000018( 29) 6 -0.000340( 46) 0 13 H 4 -0.000003( 12) 5 -0.000116( 30) 6 -0.000053( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000097( 48) 0 15 H 2 -0.000018( 14) 1 0.000073( 32) 6 -0.000107( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000034( 50) 0 17 H 8 -0.000160( 16) 2 0.000191( 34) 3 -0.000390( 51) 0 18 B 9 -0.000110( 17) 2 -0.001552( 35) 3 0.004465( 52) 0 19 H 18 -0.000802( 18) 1 -0.002395( 36) 2 0.002420( 53) 0 20 H 18 -0.000257( 19) 19 -0.001377( 37) 1 -0.001712( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006950645 RMS 0.001961079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 20 Point Number: 257 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.22609 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454253 -0.166301 -0.188922 2 6 0 -2.342530 -0.079351 1.197021 3 6 0 -1.081875 0.002504 1.772233 4 6 0 0.061821 -0.011711 0.972949 5 6 0 -0.034356 -0.111598 -0.414788 6 6 0 -1.313866 -0.182098 -0.979016 7 1 0 -1.412879 -0.261524 -2.056963 8 6 0 1.166097 -0.181325 -1.343960 9 6 0 2.552694 -0.302444 -0.665559 10 1 0 3.250622 -0.661212 -1.438767 11 1 0 2.528350 -1.073450 0.108246 12 1 0 1.014635 -1.038282 -2.007298 13 1 0 1.033398 0.042469 1.449280 14 1 0 -0.980127 0.073301 2.848992 15 1 0 -3.230007 -0.075410 1.818484 16 1 0 -3.431814 -0.228020 -0.653012 17 1 0 1.158762 0.699271 -1.995993 18 5 0 3.143534 1.062179 -0.197550 19 1 0 3.267988 1.935456 -1.004324 20 1 0 3.495790 1.276064 0.922459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393155 0.000000 3 C 2.399593 1.388100 0.000000 4 C 2.775693 2.415717 1.395384 0.000000 5 C 2.431030 2.815428 2.427628 1.394648 0.000000 6 C 1.387436 2.409117 2.767177 2.394100 1.400167 7 H 2.140818 3.389078 3.852534 3.378982 2.149312 8 C 3.800168 4.333296 3.846795 2.572210 1.519642 9 C 5.031424 5.242346 4.387016 2.995611 2.606173 10 H 5.861113 6.210418 5.433376 4.050516 3.484493 11 H 5.073220 5.089119 4.118283 2.821128 2.786788 12 H 4.012483 4.738963 4.445609 3.292958 2.120192 13 H 3.858886 3.387531 2.140158 1.083415 2.153738 14 H 3.385170 2.146730 1.083870 2.147654 3.403076 15 H 2.154004 1.083442 2.150042 3.399282 3.898846 16 H 1.083889 2.152037 3.384844 3.859537 3.407789 17 H 4.131416 4.802149 4.439084 3.243978 2.140385 18 B 5.731008 5.774497 4.780903 3.467025 3.394691 19 H 6.150309 6.354785 5.510615 4.240351 3.929817 20 H 6.222427 5.999877 4.826913 3.667841 4.021911 6 7 8 9 10 6 C 0.000000 7 H 1.085395 0.000000 8 C 2.506672 2.676925 0.000000 9 C 3.881111 4.202790 1.548401 0.000000 10 H 4.612534 4.721246 2.141150 1.101666 0.000000 11 H 4.091365 4.569534 2.181862 1.092620 1.756379 12 H 2.685578 2.549244 1.094227 2.169641 2.337744 13 H 3.384774 4.286073 2.805331 2.626741 3.708378 14 H 3.851006 4.936373 4.717198 4.997407 6.068247 15 H 3.392489 4.284353 5.416457 6.297749 7.276772 16 H 2.143383 2.459329 4.649772 5.984984 6.742404 17 H 2.815127 2.745939 1.095742 2.171758 2.556813 18 B 4.693328 5.096127 2.602078 1.558949 2.126538 19 H 5.047580 5.276864 3.002342 2.373733 2.632818 20 H 5.373512 5.944423 3.562036 2.429593 3.064072 11 12 13 14 15 11 H 0.000000 12 H 2.601556 0.000000 13 H 2.297505 3.621644 0.000000 14 H 4.597405 5.366399 2.452433 0.000000 15 H 6.089308 5.794887 4.280985 2.479117 0.000000 16 H 6.067769 4.718212 4.942764 4.285509 2.484413 17 H 3.073456 1.743557 3.509560 5.332969 5.866145 18 B 2.243407 3.495616 2.864355 5.221482 6.780894 19 H 3.292172 3.863505 3.820597 6.030103 7.364494 20 H 2.668164 4.482834 2.804046 5.019164 6.918504 16 17 18 19 20 16 H 0.000000 17 H 4.872048 0.000000 18 B 6.716194 2.702854 0.000000 19 H 7.049213 2.638257 1.195402 0.000000 20 H 7.261961 3.783088 1.193420 2.049191 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8003420 1.0292653 0.8568872 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7604840338 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000069 -0.000021 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400523295 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17894291D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 4.98D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.23D-12 2.74D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000027495 0.000145611 0.000111093 2 6 0.000272289 0.000451767 0.000077728 3 6 0.000394838 0.000413657 -0.000207120 4 6 0.000216319 -0.000037002 -0.000467823 5 6 -0.000066112 -0.000426924 -0.000433537 6 6 -0.000209713 -0.000268430 -0.000131264 7 1 -0.000037567 -0.000041958 -0.000007680 8 6 -0.000143069 -0.001161786 -0.000479011 9 6 -0.000708582 0.000941628 0.000061791 10 1 0.000088538 0.000319838 0.000001708 11 1 0.000111524 -0.000051861 -0.000120803 12 1 0.000013722 -0.000180538 0.000058122 13 1 0.000026115 -0.000030275 -0.000050619 14 1 0.000053749 0.000054341 -0.000020655 15 1 0.000033666 0.000061138 0.000021738 16 1 -0.000011905 0.000019630 0.000028511 17 1 -0.000036520 -0.000160818 -0.000123257 18 5 -0.000104296 0.000063251 0.001375514 19 1 -0.000883277 0.000389506 0.000434933 20 1 0.001017777 -0.000500774 -0.000129370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375514 RMS 0.000387851 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001185( 1) 3 C 2 -0.000193( 2) 1 0.001126( 20) 4 C 3 -0.001712( 3) 2 -0.002943( 21) 1 0.006921( 38) 0 5 C 4 -0.001773( 4) 3 -0.004050( 22) 2 0.003468( 39) 0 6 C 1 0.001242( 5) 2 0.002942( 23) 3 0.004648( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000075( 41) 0 8 C 5 -0.000956( 7) 6 0.004427( 25) 1 0.000345( 42) 0 9 C 8 -0.000492( 8) 5 -0.002401( 26) 6 -0.003892( 43) 0 10 H 9 -0.000077( 9) 8 0.000040( 27) 5 0.000579( 44) 0 11 H 9 -0.000089( 10) 8 0.000272( 28) 5 0.000113( 45) 0 12 H 8 -0.000057( 11) 5 0.000020( 29) 6 -0.000338( 46) 0 13 H 4 -0.000003( 12) 5 -0.000116( 30) 6 -0.000054( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000097( 48) 0 15 H 2 -0.000018( 14) 1 0.000073( 32) 6 -0.000108( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000035( 50) 0 17 H 8 -0.000159( 16) 2 0.000188( 34) 3 -0.000388( 51) 0 18 B 9 -0.000114( 17) 2 -0.001514( 35) 3 0.004437( 52) 0 19 H 18 -0.000815( 18) 1 -0.002401( 36) 2 0.002418( 53) 0 20 H 18 -0.000274( 19) 19 -0.001398( 37) 1 -0.001713( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006921104 RMS 0.001959946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 20 Point Number: 258 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.26588 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454280 -0.166158 -0.188814 2 6 0 -2.342264 -0.078906 1.197097 3 6 0 -1.081489 0.002910 1.772029 4 6 0 0.062032 -0.011750 0.972490 5 6 0 -0.034422 -0.112020 -0.415213 6 6 0 -1.314072 -0.182363 -0.979145 7 1 0 -1.413318 -0.262016 -2.057054 8 6 0 1.165959 -0.182462 -1.344426 9 6 0 2.551996 -0.301516 -0.665494 10 1 0 3.251672 -0.657481 -1.438754 11 1 0 2.529654 -1.074064 0.106853 12 1 0 1.014797 -1.040388 -2.006625 13 1 0 1.033704 0.042112 1.448689 14 1 0 -0.979500 0.073936 2.848750 15 1 0 -3.229615 -0.074691 1.818737 16 1 0 -3.431954 -0.227789 -0.652679 17 1 0 1.158335 0.697401 -1.997424 18 5 0 3.143417 1.062229 -0.196095 19 1 0 3.257664 1.940143 -0.999339 20 1 0 3.507792 1.270247 0.921139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393165 0.000000 3 C 2.399593 1.388091 0.000000 4 C 2.775661 2.415698 1.395391 0.000000 5 C 2.431029 2.815453 2.427671 1.394661 0.000000 6 C 1.387430 2.409130 2.767197 2.394087 1.400169 7 H 2.140820 3.389095 3.852554 3.378968 2.149301 8 C 3.800242 4.333323 3.846775 2.572139 1.519642 9 C 5.030740 5.241429 4.385933 2.994474 2.605399 10 H 5.861880 6.210843 5.433372 4.050293 3.484763 11 H 5.074575 5.090634 4.119834 2.822587 2.787932 12 H 4.012881 4.739002 4.445347 3.292565 2.120217 13 H 3.858863 3.387492 2.140122 1.083426 2.153783 14 H 3.385176 2.146729 1.083870 2.147669 3.403118 15 H 2.154012 1.083442 2.150035 3.399270 3.898870 16 H 1.083889 2.152037 3.384837 3.859506 3.407788 17 H 4.131319 4.802272 4.439359 3.244252 2.140379 18 B 5.730899 5.773722 4.779696 3.466115 3.394927 19 H 6.141642 6.345084 5.501055 4.232029 3.923061 20 H 6.232300 6.009952 4.836492 3.676876 4.030357 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 C 2.506787 2.677095 0.000000 9 C 3.880600 4.202584 1.547973 0.000000 10 H 4.613350 4.722374 2.141201 1.101902 0.000000 11 H 4.092524 4.570442 2.181933 1.092634 1.756062 12 H 2.686178 2.550323 1.094255 2.169687 2.339381 13 H 3.384793 4.286099 2.805249 2.625465 3.707579 14 H 3.851027 4.936393 4.717146 4.996233 6.067988 15 H 3.392498 4.284364 5.416483 6.296815 7.277223 16 H 2.143377 2.459335 4.649878 5.984417 6.743397 17 H 2.814903 2.745439 1.095729 2.171212 2.555362 18 B 4.693760 5.097119 2.603509 1.558819 2.124458 19 H 5.040458 5.271275 2.999962 2.373701 2.634534 20 H 5.382520 5.952712 3.567538 2.429278 3.057912 11 12 13 14 15 11 H 0.000000 12 H 2.600522 0.000000 13 H 2.298748 3.620962 0.000000 14 H 4.598920 5.365968 2.452381 0.000000 15 H 6.090851 5.794912 4.280942 2.479120 0.000000 16 H 6.069088 4.718801 4.942742 4.285508 2.484407 17 H 3.073530 1.743730 3.510077 5.333335 5.866287 18 B 2.243264 3.497147 2.863013 5.219794 6.779946 19 H 3.292280 3.863760 3.813314 6.020306 7.354312 20 H 2.667510 4.486185 2.812070 5.028184 6.928723 16 17 18 19 20 16 H 0.000000 17 H 4.871865 0.000000 18 B 6.716258 2.705261 0.000000 19 H 7.040674 2.635862 1.195402 0.000000 20 H 7.271938 3.790265 1.193420 2.049283 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7992180 1.0294804 0.8569561 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7663475798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000069 -0.000021 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400594534 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18092873D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 5.03D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.24D-12 2.72D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.29D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000028505 0.000146635 0.000110307 2 6 0.000271474 0.000456062 0.000076411 3 6 0.000394189 0.000413958 -0.000208321 4 6 0.000214357 -0.000042941 -0.000468774 5 6 -0.000067914 -0.000433778 -0.000433957 6 6 -0.000210846 -0.000272512 -0.000132445 7 1 -0.000037695 -0.000042270 -0.000007772 8 6 -0.000140766 -0.001156995 -0.000472850 9 6 -0.000713480 0.000947393 0.000070339 10 1 0.000089471 0.000321156 0.000004137 11 1 0.000112563 -0.000051064 -0.000120570 12 1 0.000014790 -0.000179336 0.000057657 13 1 0.000025885 -0.000030798 -0.000050688 14 1 0.000053727 0.000054568 -0.000020780 15 1 0.000033595 0.000061970 0.000021603 16 1 -0.000012010 0.000019927 0.000028474 17 1 -0.000036759 -0.000159908 -0.000121985 18 5 -0.000098906 0.000060588 0.001367502 19 1 -0.000887714 0.000389118 0.000448239 20 1 0.001024543 -0.000501773 -0.000146526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367502 RMS 0.000388512 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001196( 1) 3 C 2 -0.000188( 2) 1 0.001186( 20) 4 C 3 -0.001720( 3) 2 -0.002910( 21) 1 0.006888( 38) 0 5 C 4 -0.001788( 4) 3 -0.004047( 22) 2 0.003458( 39) 0 6 C 1 0.001250( 5) 2 0.002960( 23) 3 0.004641( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000075( 41) 0 8 C 5 -0.000953( 7) 6 0.004454( 25) 1 0.000360( 42) 0 9 C 8 -0.000487( 8) 5 -0.002398( 26) 6 -0.003892( 43) 0 10 H 9 -0.000078( 9) 8 0.000045( 27) 5 0.000581( 44) 0 11 H 9 -0.000089( 10) 8 0.000274( 28) 5 0.000111( 45) 0 12 H 8 -0.000057( 11) 5 0.000022( 29) 6 -0.000335( 46) 0 13 H 4 -0.000004( 12) 5 -0.000116( 30) 6 -0.000055( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000098( 48) 0 15 H 2 -0.000018( 14) 1 0.000073( 32) 6 -0.000110( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000035( 50) 0 17 H 8 -0.000158( 16) 2 0.000184( 34) 3 -0.000385( 51) 0 18 B 9 -0.000117( 17) 2 -0.001476( 35) 3 0.004408( 52) 0 19 H 18 -0.000827( 18) 1 -0.002404( 36) 2 0.002414( 53) 0 20 H 18 -0.000290( 19) 19 -0.001418( 37) 1 -0.001713( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006887506 RMS 0.001957508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 20 Point Number: 259 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.30567 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454309 -0.166015 -0.188707 2 6 0 -2.342000 -0.078460 1.197170 3 6 0 -1.081105 0.003313 1.771826 4 6 0 0.062240 -0.011795 0.972033 5 6 0 -0.034489 -0.112446 -0.415636 6 6 0 -1.314278 -0.182631 -0.979275 7 1 0 -1.413756 -0.262508 -2.057144 8 6 0 1.165823 -0.183587 -1.344884 9 6 0 2.551297 -0.300588 -0.665422 10 1 0 3.252727 -0.653756 -1.438713 11 1 0 2.530962 -1.074666 0.105470 12 1 0 1.014970 -1.042467 -2.005962 13 1 0 1.034005 0.041751 1.448102 14 1 0 -0.978877 0.074571 2.848509 15 1 0 -3.229226 -0.073968 1.818987 16 1 0 -3.432094 -0.227556 -0.652349 17 1 0 1.157909 0.695552 -1.998833 18 5 0 3.143306 1.062276 -0.194657 19 1 0 3.247349 1.944799 -0.994227 20 1 0 3.519803 1.264451 0.919627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393174 0.000000 3 C 2.399593 1.388082 0.000000 4 C 2.775629 2.415678 1.395397 0.000000 5 C 2.431027 2.815477 2.427714 1.394673 0.000000 6 C 1.387423 2.409144 2.767219 2.394074 1.400170 7 H 2.140822 3.389111 3.852575 3.378955 2.149290 8 C 3.800317 4.333349 3.846751 2.572064 1.519641 9 C 5.030055 5.240510 4.384846 2.993337 2.604627 10 H 5.862650 6.211265 5.433360 4.050064 3.485038 11 H 5.075934 5.092150 4.121384 2.824043 2.789078 12 H 4.013288 4.739052 4.445095 3.292178 2.120245 13 H 3.858839 3.387451 2.140085 1.083437 2.153828 14 H 3.385182 2.146728 1.083870 2.147683 3.403158 15 H 2.154020 1.083442 2.150028 3.399256 3.898893 16 H 1.083890 2.152036 3.384830 3.859474 3.407786 17 H 4.131218 4.802384 4.439622 3.244514 2.140370 18 B 5.730796 5.772958 4.778504 3.465222 3.395171 19 H 6.132968 6.335347 5.491442 4.223667 3.916310 20 H 6.242166 6.020064 4.846139 3.685959 4.038782 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 C 2.506905 2.677269 0.000000 9 C 3.880089 4.202379 1.547546 0.000000 10 H 4.614171 4.723515 2.141269 1.102139 0.000000 11 H 4.093687 4.571357 2.182007 1.092650 1.755737 12 H 2.686783 2.551405 1.094283 2.169731 2.341030 13 H 3.384810 4.286124 2.805160 2.624186 3.706772 14 H 3.851048 4.936413 4.717089 4.995056 6.067718 15 H 3.392507 4.284375 5.416507 6.295879 7.277670 16 H 2.143372 2.459341 4.649987 5.983851 6.744394 17 H 2.814678 2.744948 1.095717 2.170671 2.553944 18 B 4.694196 5.098110 2.604926 1.558683 2.122360 19 H 5.033351 5.265729 2.997622 2.373682 2.636301 20 H 5.391494 5.960937 3.572960 2.428935 3.051657 11 12 13 14 15 11 H 0.000000 12 H 2.599503 0.000000 13 H 2.299984 3.620283 0.000000 14 H 4.600432 5.365546 2.452328 0.000000 15 H 6.092397 5.794949 4.280898 2.479123 0.000000 16 H 6.070414 4.719399 4.942718 4.285506 2.484401 17 H 3.073603 1.743901 3.510579 5.333684 5.866418 18 B 2.243114 3.498654 2.861691 5.218123 6.779010 19 H 3.292372 3.864049 3.805976 6.010438 7.344088 20 H 2.666856 4.489446 2.820190 5.037313 6.938992 16 17 18 19 20 16 H 0.000000 17 H 4.871680 0.000000 18 B 6.716326 2.707645 0.000000 19 H 7.032138 2.633555 1.195402 0.000000 20 H 7.281900 3.797314 1.193420 2.049376 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7981270 1.0296918 0.8570244 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7723689466 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000069 -0.000020 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400666168 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18292116D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-04 4.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 5.08D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.25D-12 2.71D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.30D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000029543 0.000147581 0.000109465 2 6 0.000270445 0.000460272 0.000075040 3 6 0.000393253 0.000414042 -0.000209371 4 6 0.000212206 -0.000048993 -0.000469368 5 6 -0.000069743 -0.000440480 -0.000434005 6 6 -0.000211880 -0.000276590 -0.000133523 7 1 -0.000037801 -0.000042575 -0.000007858 8 6 -0.000138394 -0.001151220 -0.000466194 9 6 -0.000717266 0.000952351 0.000078398 10 1 0.000090309 0.000322215 0.000006490 11 1 0.000113569 -0.000050246 -0.000120298 12 1 0.000015871 -0.000177999 0.000057162 13 1 0.000025636 -0.000031291 -0.000050730 14 1 0.000053668 0.000054775 -0.000020891 15 1 0.000033498 0.000062802 0.000021452 16 1 -0.000012112 0.000020217 0.000028420 17 1 -0.000036992 -0.000158881 -0.000120629 18 5 -0.000093636 0.000057955 0.001358711 19 1 -0.000891269 0.000388345 0.000461458 20 1 0.001030182 -0.000502279 -0.000163729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358711 RMS 0.000388897 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001205( 1) 3 C 2 -0.000184( 2) 1 0.001246( 20) 4 C 3 -0.001727( 3) 2 -0.002875( 21) 1 0.006850( 38) 0 5 C 4 -0.001802( 4) 3 -0.004040( 22) 2 0.003447( 39) 0 6 C 1 0.001257( 5) 2 0.002976( 23) 3 0.004631( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000076( 41) 0 8 C 5 -0.000949( 7) 6 0.004477( 25) 1 0.000375( 42) 0 9 C 8 -0.000482( 8) 5 -0.002393( 26) 6 -0.003888( 43) 0 10 H 9 -0.000079( 9) 8 0.000049( 27) 5 0.000582( 44) 0 11 H 9 -0.000089( 10) 8 0.000276( 28) 5 0.000109( 45) 0 12 H 8 -0.000057( 11) 5 0.000025( 29) 6 -0.000333( 46) 0 13 H 4 -0.000004( 12) 5 -0.000116( 30) 6 -0.000056( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000098( 48) 0 15 H 2 -0.000018( 14) 1 0.000072( 32) 6 -0.000111( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000036( 50) 0 17 H 8 -0.000157( 16) 2 0.000181( 34) 3 -0.000381( 51) 0 18 B 9 -0.000120( 17) 2 -0.001439( 35) 3 0.004376( 52) 0 19 H 18 -0.000839( 18) 1 -0.002404( 36) 2 0.002407( 53) 0 20 H 18 -0.000306( 19) 19 -0.001436( 37) 1 -0.001710( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006849909 RMS 0.001953742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 20 Point Number: 260 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.34546 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454338 -0.165871 -0.188601 2 6 0 -2.341738 -0.078011 1.197243 3 6 0 -1.080724 0.003715 1.771622 4 6 0 0.062444 -0.011845 0.971578 5 6 0 -0.034557 -0.112876 -0.416057 6 6 0 -1.314484 -0.182901 -0.979405 7 1 0 -1.414193 -0.263001 -2.057236 8 6 0 1.165690 -0.184701 -1.345333 9 6 0 2.550599 -0.299660 -0.665342 10 1 0 3.253786 -0.650037 -1.438646 11 1 0 2.532276 -1.075255 0.104097 12 1 0 1.015156 -1.044519 -2.005308 13 1 0 1.034302 0.041387 1.447516 14 1 0 -0.978258 0.075204 2.848267 15 1 0 -3.228840 -0.073238 1.819234 16 1 0 -3.432235 -0.227321 -0.652022 17 1 0 1.157481 0.693725 -2.000218 18 5 0 3.143201 1.062320 -0.193235 19 1 0 3.237045 1.949423 -0.988988 20 1 0 3.531819 1.258678 0.917923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393183 0.000000 3 C 2.399594 1.388073 0.000000 4 C 2.775595 2.415656 1.395402 0.000000 5 C 2.431025 2.815499 2.427756 1.394685 0.000000 6 C 1.387417 2.409159 2.767240 2.394060 1.400170 7 H 2.140825 3.389128 3.852596 3.378942 2.149279 8 C 3.800393 4.333373 3.846724 2.571985 1.519640 9 C 5.029371 5.239591 4.383758 2.992199 2.603856 10 H 5.863421 6.211683 5.433341 4.049830 3.485316 11 H 5.077299 5.093670 4.122934 2.825497 2.790227 12 H 4.013706 4.739114 4.444852 3.291796 2.120277 13 H 3.858813 3.387409 2.140046 1.083447 2.153872 14 H 3.385188 2.146727 1.083870 2.147697 3.403198 15 H 2.154028 1.083442 2.150021 3.399242 3.898916 16 H 1.083890 2.152035 3.384824 3.859441 3.407784 17 H 4.131113 4.802485 4.439871 3.244765 2.140356 18 B 5.730700 5.772204 4.777327 3.464345 3.395421 19 H 6.124290 6.325576 5.481777 4.215267 3.909566 20 H 6.252024 6.030210 4.855851 3.695087 4.047185 6 7 8 9 10 6 C 0.000000 7 H 1.085393 0.000000 8 C 2.507024 2.677449 0.000000 9 C 3.879580 4.202177 1.547119 0.000000 10 H 4.614999 4.724667 2.141352 1.102377 0.000000 11 H 4.094855 4.572279 2.182084 1.092666 1.755404 12 H 2.687394 2.552489 1.094311 2.169773 2.342688 13 H 3.384826 4.286148 2.805064 2.622907 3.705956 14 H 3.851070 4.936434 4.717027 4.993876 6.067437 15 H 3.392516 4.284387 5.416531 6.294943 7.278112 16 H 2.143366 2.459348 4.650098 5.983286 6.745394 17 H 2.814453 2.744464 1.095706 2.170135 2.552558 18 B 4.694635 5.099100 2.606327 1.558541 2.120246 19 H 5.026263 5.260227 2.995326 2.373674 2.638118 20 H 5.400431 5.969096 3.578301 2.428567 3.045310 11 12 13 14 15 11 H 0.000000 12 H 2.598498 0.000000 13 H 2.301215 3.619607 0.000000 14 H 4.601942 5.365135 2.452273 0.000000 15 H 6.093947 5.794999 4.280852 2.479126 0.000000 16 H 6.071746 4.720008 4.942693 4.285504 2.484394 17 H 3.073677 1.744069 3.511067 5.334019 5.866537 18 B 2.242958 3.500137 2.860389 5.216470 6.778085 19 H 3.292448 3.864375 3.798583 6.000500 7.333821 20 H 2.666203 4.492615 2.828402 5.046547 6.949308 16 17 18 19 20 16 H 0.000000 17 H 4.871494 0.000000 18 B 6.716399 2.710006 0.000000 19 H 7.023607 2.631340 1.195400 0.000000 20 H 7.291842 3.804234 1.193421 2.049470 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7970688 1.0298997 0.8570921 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7785424216 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000019 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400738141 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18483838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-04 4.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.01D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 5.12D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.27D-12 2.70D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.31D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000030607 0.000148448 0.000108567 2 6 0.000269198 0.000464391 0.000073616 3 6 0.000392023 0.000413906 -0.000210264 4 6 0.000209869 -0.000055151 -0.000469591 5 6 -0.000071596 -0.000447014 -0.000433667 6 6 -0.000212809 -0.000280658 -0.000134492 7 1 -0.000037885 -0.000042872 -0.000007937 8 6 -0.000135956 -0.001144456 -0.000459045 9 6 -0.000719890 0.000956465 0.000085919 10 1 0.000091044 0.000323003 0.000008754 11 1 0.000114540 -0.000049408 -0.000119989 12 1 0.000016960 -0.000176528 0.000056637 13 1 0.000025369 -0.000031754 -0.000050746 14 1 0.000053569 0.000054962 -0.000020987 15 1 0.000033376 0.000063633 0.000021285 16 1 -0.000012210 0.000020499 0.000028349 17 1 -0.000037220 -0.000157737 -0.000119191 18 5 -0.000088510 0.000055364 0.001349158 19 1 -0.000893918 0.000387180 0.000474552 20 1 0.001034652 -0.000502274 -0.000180926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349158 RMS 0.000388999 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001214( 1) 3 C 2 -0.000178( 2) 1 0.001306( 20) 4 C 3 -0.001732( 3) 2 -0.002836( 21) 1 0.006808( 38) 0 5 C 4 -0.001814( 4) 3 -0.004030( 22) 2 0.003433( 39) 0 6 C 1 0.001263( 5) 2 0.002990( 23) 3 0.004616( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000076( 41) 0 8 C 5 -0.000945( 7) 6 0.004497( 25) 1 0.000391( 42) 0 9 C 8 -0.000476( 8) 5 -0.002385( 26) 6 -0.003883( 43) 0 10 H 9 -0.000081( 9) 8 0.000053( 27) 5 0.000583( 44) 0 11 H 9 -0.000089( 10) 8 0.000277( 28) 5 0.000107( 45) 0 12 H 8 -0.000056( 11) 5 0.000027( 29) 6 -0.000330( 46) 0 13 H 4 -0.000004( 12) 5 -0.000115( 30) 6 -0.000057( 47) 0 14 H 3 -0.000020( 13) 4 -0.000110( 31) 5 0.000098( 48) 0 15 H 2 -0.000018( 14) 1 0.000072( 32) 6 -0.000113( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000036( 50) 0 17 H 8 -0.000156( 16) 2 0.000177( 34) 3 -0.000378( 51) 0 18 B 9 -0.000123( 17) 2 -0.001402( 35) 3 0.004342( 52) 0 19 H 18 -0.000850( 18) 1 -0.002400( 36) 2 0.002397( 53) 0 20 H 18 -0.000322( 19) 19 -0.001452( 37) 1 -0.001706( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006808376 RMS 0.001948626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 20 Point Number: 261 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.38525 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454368 -0.165727 -0.188496 2 6 0 -2.341479 -0.077561 1.197313 3 6 0 -1.080346 0.004115 1.771419 4 6 0 0.062646 -0.011902 0.971124 5 6 0 -0.034627 -0.113311 -0.416476 6 6 0 -1.314690 -0.183174 -0.979535 7 1 0 -1.414629 -0.263496 -2.057328 8 6 0 1.165560 -0.185803 -1.345773 9 6 0 2.549902 -0.298732 -0.665255 10 1 0 3.254849 -0.646326 -1.438553 11 1 0 2.533596 -1.075832 0.102733 12 1 0 1.015353 -1.046546 -2.004663 13 1 0 1.034594 0.041018 1.446933 14 1 0 -0.977642 0.075838 2.848026 15 1 0 -3.228457 -0.072501 1.819478 16 1 0 -3.432376 -0.227084 -0.651696 17 1 0 1.157053 0.691919 -2.001581 18 5 0 3.143102 1.062361 -0.191830 19 1 0 3.226753 1.954015 -0.983619 20 1 0 3.543836 1.252929 0.916028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393192 0.000000 3 C 2.399594 1.388065 0.000000 4 C 2.775561 2.415634 1.395406 0.000000 5 C 2.431022 2.815521 2.427798 1.394697 0.000000 6 C 1.387412 2.409173 2.767262 2.394047 1.400171 7 H 2.140828 3.389146 3.852617 3.378929 2.149268 8 C 3.800470 4.333396 3.846693 2.571901 1.519637 9 C 5.028688 5.238671 4.382670 2.991061 2.603087 10 H 5.864194 6.212098 5.433315 4.049592 3.485599 11 H 5.078670 5.095194 4.124485 2.826950 2.791378 12 H 4.014133 4.739188 4.444619 3.291420 2.120312 13 H 3.858786 3.387365 2.140006 1.083457 2.153914 14 H 3.385194 2.146726 1.083870 2.147710 3.403238 15 H 2.154035 1.083442 2.150014 3.399226 3.898937 16 H 1.083891 2.152034 3.384817 3.859407 3.407781 17 H 4.131003 4.802576 4.440107 3.245005 2.140339 18 B 5.730609 5.771461 4.776164 3.463483 3.395679 19 H 6.115609 6.315772 5.472061 4.206831 3.902831 20 H 6.261870 6.040386 4.865624 3.704257 4.055562 6 7 8 9 10 6 C 0.000000 7 H 1.085392 0.000000 8 C 2.507146 2.677634 0.000000 9 C 3.879072 4.201977 1.546694 0.000000 10 H 4.615831 4.725830 2.141452 1.102616 0.000000 11 H 4.096028 4.573208 2.182165 1.092683 1.755063 12 H 2.688010 2.553576 1.094338 2.169811 2.344355 13 H 3.384841 4.286172 2.804962 2.621626 3.705132 14 H 3.851092 4.936456 4.716961 4.992696 6.067146 15 H 3.392525 4.284399 5.416553 6.294006 7.278551 16 H 2.143362 2.459355 4.650211 5.982722 6.746398 17 H 2.814228 2.743989 1.095697 2.169604 2.551205 18 B 4.695077 5.100088 2.607714 1.558394 2.118117 19 H 5.019194 5.254773 2.993075 2.373679 2.639987 20 H 5.409328 5.977187 3.583559 2.428171 3.038871 11 12 13 14 15 11 H 0.000000 12 H 2.597506 0.000000 13 H 2.302441 3.618934 0.000000 14 H 4.603452 5.364733 2.452217 0.000000 15 H 6.095502 5.795062 4.280804 2.479129 0.000000 16 H 6.073085 4.720628 4.942666 4.285502 2.484387 17 H 3.073751 1.744233 3.511540 5.334338 5.866645 18 B 2.242796 3.501596 2.859107 5.214833 6.777171 19 H 3.292507 3.864737 3.791135 5.990492 7.323515 20 H 2.665551 4.495692 2.836703 5.055881 6.959666 16 17 18 19 20 16 H 0.000000 17 H 4.871305 0.000000 18 B 6.716477 2.712345 0.000000 19 H 7.015082 2.629220 1.195397 0.000000 20 H 7.301763 3.811025 1.193421 2.049566 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7960431 1.0301038 0.8571591 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7848618228 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000018 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400810397 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18657969D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.29D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 5.17D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.28D-12 2.68D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.32D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000031695 0.000149236 0.000107612 2 6 0.000267731 0.000468415 0.000072139 3 6 0.000390495 0.000413547 -0.000210993 4 6 0.000207347 -0.000061407 -0.000469434 5 6 -0.000073466 -0.000453365 -0.000432936 6 6 -0.000213628 -0.000284711 -0.000135346 7 1 -0.000037945 -0.000043161 -0.000008008 8 6 -0.000133456 -0.001136699 -0.000451410 9 6 -0.000721304 0.000959702 0.000092852 10 1 0.000091668 0.000323512 0.000010916 11 1 0.000115475 -0.000048552 -0.000119645 12 1 0.000018057 -0.000174923 0.000056083 13 1 0.000025085 -0.000032186 -0.000050735 14 1 0.000053430 0.000055128 -0.000021069 15 1 0.000033227 0.000064461 0.000021102 16 1 -0.000012304 0.000020773 0.000028261 17 1 -0.000037441 -0.000156475 -0.000117670 18 5 -0.000083547 0.000052828 0.001338861 19 1 -0.000895642 0.000385619 0.000487478 20 1 0.001037913 -0.000501742 -0.000198059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338861 RMS 0.000388810 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001222( 1) 3 C 2 -0.000173( 2) 1 0.001364( 20) 4 C 3 -0.001735( 3) 2 -0.002794( 21) 1 0.006763( 38) 0 5 C 4 -0.001825( 4) 3 -0.004016( 22) 2 0.003418( 39) 0 6 C 1 0.001268( 5) 2 0.003001( 23) 3 0.004598( 40) 0 7 H 6 0.000008( 6) 1 -0.000078( 24) 2 -0.000077( 41) 0 8 C 5 -0.000939( 7) 6 0.004513( 25) 1 0.000408( 42) 0 9 C 8 -0.000470( 8) 5 -0.002374( 26) 6 -0.003874( 43) 0 10 H 9 -0.000082( 9) 8 0.000057( 27) 5 0.000584( 44) 0 11 H 9 -0.000089( 10) 8 0.000279( 28) 5 0.000105( 45) 0 12 H 8 -0.000056( 11) 5 0.000029( 29) 6 -0.000327( 46) 0 13 H 4 -0.000004( 12) 5 -0.000115( 30) 6 -0.000057( 47) 0 14 H 3 -0.000020( 13) 4 -0.000109( 31) 5 0.000099( 48) 0 15 H 2 -0.000018( 14) 1 0.000071( 32) 6 -0.000114( 49) 0 16 H 1 -0.000004( 15) 2 -0.000063( 33) 3 0.000037( 50) 0 17 H 8 -0.000155( 16) 2 0.000173( 34) 3 -0.000374( 51) 0 18 B 9 -0.000126( 17) 2 -0.001366( 35) 3 0.004306( 52) 0 19 H 18 -0.000861( 18) 1 -0.002393( 36) 2 0.002385( 53) 0 20 H 18 -0.000338( 19) 19 -0.001467( 37) 1 -0.001700( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006762975 RMS 0.001942139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 20 Point Number: 262 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.42504 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454399 -0.165583 -0.188393 2 6 0 -2.341221 -0.077108 1.197382 3 6 0 -1.079971 0.004513 1.771215 4 6 0 0.062844 -0.011964 0.970672 5 6 0 -0.034699 -0.113751 -0.416893 6 6 0 -1.314897 -0.183450 -0.979666 7 1 0 -1.415064 -0.263993 -2.057420 8 6 0 1.165433 -0.186894 -1.346205 9 6 0 2.549206 -0.297804 -0.665162 10 1 0 3.255915 -0.642622 -1.438437 11 1 0 2.534922 -1.076397 0.101377 12 1 0 1.015562 -1.048548 -2.004026 13 1 0 1.034883 0.040646 1.446352 14 1 0 -0.977030 0.076471 2.847784 15 1 0 -3.228077 -0.071757 1.819719 16 1 0 -3.432518 -0.226844 -0.651372 17 1 0 1.156623 0.690133 -2.002921 18 5 0 3.143008 1.062400 -0.190440 19 1 0 3.216477 1.958575 -0.978119 20 1 0 3.555851 1.247206 0.913943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393201 0.000000 3 C 2.399594 1.388056 0.000000 4 C 2.775526 2.415610 1.395410 0.000000 5 C 2.431018 2.815541 2.427838 1.394708 0.000000 6 C 1.387406 2.409188 2.767285 2.394033 1.400171 7 H 2.140832 3.389163 3.852640 3.378916 2.149259 8 C 3.800548 4.333418 3.846659 2.571812 1.519634 9 C 5.028006 5.237753 4.381581 2.989925 2.602321 10 H 5.864969 6.212510 5.433282 4.049350 3.485885 11 H 5.080047 5.096723 4.126037 2.828403 2.792533 12 H 4.014570 4.739272 4.444394 3.291049 2.120350 13 H 3.858757 3.387319 2.139964 1.083466 2.153955 14 H 3.385200 2.146725 1.083870 2.147722 3.403276 15 H 2.154042 1.083442 2.150007 3.399209 3.898957 16 H 1.083891 2.152032 3.384810 3.859373 3.407778 17 H 4.130889 4.802657 4.440330 3.245234 2.140319 18 B 5.730524 5.770728 4.775015 3.462636 3.395943 19 H 6.106926 6.305935 5.462295 4.198358 3.896107 20 H 6.271700 6.050587 4.875453 3.713465 4.063911 6 7 8 9 10 6 C 0.000000 7 H 1.085392 0.000000 8 C 2.507269 2.677823 0.000000 9 C 3.878566 4.201781 1.546269 0.000000 10 H 4.616669 4.727002 2.141567 1.102856 0.000000 11 H 4.097208 4.574145 2.182249 1.092700 1.754713 12 H 2.688632 2.554666 1.094366 2.169847 2.346029 13 H 3.384855 4.286195 2.804851 2.620346 3.704301 14 H 3.851114 4.936478 4.716890 4.991514 6.066845 15 H 3.392535 4.284411 5.416573 6.293070 7.278985 16 H 2.143357 2.459363 4.650327 5.982160 6.747406 17 H 2.814002 2.743520 1.095688 2.169079 2.549883 18 B 4.695523 5.101074 2.609086 1.558242 2.115973 19 H 5.012148 5.249369 2.990871 2.373697 2.641906 20 H 5.418183 5.985208 3.588733 2.427748 3.032342 11 12 13 14 15 11 H 0.000000 12 H 2.596527 0.000000 13 H 2.303663 3.618263 0.000000 14 H 4.604961 5.364340 2.452160 0.000000 15 H 6.097062 5.795138 4.280755 2.479133 0.000000 16 H 6.074431 4.721258 4.942638 4.285500 2.484380 17 H 3.073826 1.744394 3.511999 5.334641 5.866742 18 B 2.242627 3.503030 2.857842 5.213212 6.776266 19 H 3.292549 3.865139 3.783631 5.980414 7.313168 20 H 2.664899 4.498677 2.845088 5.065311 6.970063 16 17 18 19 20 16 H 0.000000 17 H 4.871113 0.000000 18 B 6.716558 2.714663 0.000000 19 H 7.006565 2.627197 1.195393 0.000000 20 H 7.311657 3.817685 1.193421 2.049663 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7950497 1.0303043 0.8572253 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7913204781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000018 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400882874 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18803325D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 5.20D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.29D-12 2.67D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.34D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000032804 0.000149942 0.000106600 2 6 0.000266041 0.000472337 0.000070611 3 6 0.000388662 0.000412960 -0.000211552 4 6 0.000204641 -0.000067752 -0.000468885 5 6 -0.000075347 -0.000459517 -0.000431799 6 6 -0.000214330 -0.000288741 -0.000136078 7 1 -0.000037982 -0.000043441 -0.000008071 8 6 -0.000130899 -0.001127947 -0.000443293 9 6 -0.000721460 0.000962027 0.000099148 10 1 0.000092175 0.000323730 0.000012962 11 1 0.000116374 -0.000047682 -0.000119268 12 1 0.000019157 -0.000173183 0.000055499 13 1 0.000024783 -0.000032586 -0.000050695 14 1 0.000053251 0.000055271 -0.000021135 15 1 0.000033051 0.000065287 0.000020902 16 1 -0.000012393 0.000021038 0.000028154 17 1 -0.000037653 -0.000155096 -0.000116067 18 5 -0.000078771 0.000050360 0.001327839 19 1 -0.000896422 0.000383656 0.000500196 20 1 0.001039927 -0.000500665 -0.000215068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327839 RMS 0.000388321 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001229( 1) 3 C 2 -0.000167( 2) 1 0.001422( 20) 4 C 3 -0.001737( 3) 2 -0.002749( 21) 1 0.006714( 38) 0 5 C 4 -0.001834( 4) 3 -0.003999( 22) 2 0.003402( 39) 0 6 C 1 0.001272( 5) 2 0.003009( 23) 3 0.004576( 40) 0 7 H 6 0.000008( 6) 1 -0.000078( 24) 2 -0.000078( 41) 0 8 C 5 -0.000933( 7) 6 0.004524( 25) 1 0.000426( 42) 0 9 C 8 -0.000463( 8) 5 -0.002360( 26) 6 -0.003863( 43) 0 10 H 9 -0.000083( 9) 8 0.000061( 27) 5 0.000584( 44) 0 11 H 9 -0.000089( 10) 8 0.000280( 28) 5 0.000103( 45) 0 12 H 8 -0.000056( 11) 5 0.000032( 29) 6 -0.000324( 46) 0 13 H 4 -0.000005( 12) 5 -0.000115( 30) 6 -0.000058( 47) 0 14 H 3 -0.000021( 13) 4 -0.000109( 31) 5 0.000099( 48) 0 15 H 2 -0.000018( 14) 1 0.000071( 32) 6 -0.000116( 49) 0 16 H 1 -0.000003( 15) 2 -0.000063( 33) 3 0.000037( 50) 0 17 H 8 -0.000154( 16) 2 0.000169( 34) 3 -0.000370( 51) 0 18 B 9 -0.000129( 17) 2 -0.001330( 35) 3 0.004268( 52) 0 19 H 18 -0.000871( 18) 1 -0.002383( 36) 2 0.002370( 53) 0 20 H 18 -0.000353( 19) 19 -0.001480( 37) 1 -0.001691( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006713784 RMS 0.001934261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 20 Point Number: 263 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.46483 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454431 -0.165439 -0.188291 2 6 0 -2.340967 -0.076652 1.197449 3 6 0 -1.079598 0.004909 1.771012 4 6 0 0.063039 -0.012032 0.970221 5 6 0 -0.034772 -0.114195 -0.417307 6 6 0 -1.315103 -0.183730 -0.979797 7 1 0 -1.415499 -0.264492 -2.057513 8 6 0 1.165309 -0.187974 -1.346627 9 6 0 2.548512 -0.296876 -0.665064 10 1 0 3.256985 -0.638924 -1.438298 11 1 0 2.536256 -1.076951 0.100029 12 1 0 1.015783 -1.050524 -2.003397 13 1 0 1.035167 0.040271 1.445773 14 1 0 -0.976422 0.077104 2.847542 15 1 0 -3.227701 -0.071005 1.819958 16 1 0 -3.432661 -0.226602 -0.651051 17 1 0 1.156192 0.688368 -2.004240 18 5 0 3.142919 1.062436 -0.189065 19 1 0 3.206218 1.963101 -0.972487 20 1 0 3.567858 1.241509 0.911668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393210 0.000000 3 C 2.399594 1.388048 0.000000 4 C 2.775490 2.415586 1.395412 0.000000 5 C 2.431013 2.815561 2.427877 1.394718 0.000000 6 C 1.387402 2.409203 2.767308 2.394019 1.400171 7 H 2.140836 3.389181 3.852662 3.378903 2.149249 8 C 3.800627 4.333438 3.846620 2.571719 1.519629 9 C 5.027327 5.236836 4.380493 2.988790 2.601559 10 H 5.865746 6.212920 5.433244 4.049104 3.486176 11 H 5.081431 5.098257 4.127591 2.829856 2.793692 12 H 4.015018 4.739368 4.444179 3.290683 2.120391 13 H 3.858727 3.387272 2.139921 1.083474 2.153995 14 H 3.385206 2.146725 1.083870 2.147733 3.403313 15 H 2.154049 1.083442 2.150000 3.399191 3.898976 16 H 1.083891 2.152030 3.384803 3.859337 3.407773 17 H 4.130769 4.802727 4.440541 3.245453 2.140294 18 B 5.730445 5.770004 4.773879 3.461804 3.396215 19 H 6.098245 6.296068 5.452478 4.189849 3.889396 20 H 6.281510 6.060810 4.885335 3.722706 4.072229 6 7 8 9 10 6 C 0.000000 7 H 1.085391 0.000000 8 C 2.507394 2.678018 0.000000 9 C 3.878063 4.201588 1.545846 0.000000 10 H 4.617511 4.728185 2.141698 1.103097 0.000000 11 H 4.098394 4.575089 2.182336 1.092718 1.754356 12 H 2.689260 2.555759 1.094394 2.169880 2.347709 13 H 3.384868 4.286217 2.804734 2.619067 3.703464 14 H 3.851138 4.936501 4.716814 4.990333 6.066536 15 H 3.392545 4.284424 5.416592 6.292136 7.279416 16 H 2.143353 2.459372 4.650445 5.981601 6.748416 17 H 2.813777 2.743059 1.095679 2.168560 2.548593 18 B 4.695971 5.102059 2.610444 1.558084 2.113816 19 H 5.005125 5.244017 2.988715 2.373728 2.643878 20 H 5.426993 5.993156 3.593823 2.427299 3.025725 11 12 13 14 15 11 H 0.000000 12 H 2.595561 0.000000 13 H 2.304882 3.617593 0.000000 14 H 4.606472 5.363957 2.452102 0.000000 15 H 6.098629 5.795226 4.280705 2.479137 0.000000 16 H 6.075786 4.721900 4.942608 4.285498 2.484372 17 H 3.073902 1.744552 3.512445 5.334930 5.866826 18 B 2.242452 3.504441 2.856595 5.211606 6.775371 19 H 3.292575 3.865581 3.776072 5.970267 7.302783 20 H 2.664248 4.501567 2.853553 5.074833 6.980494 16 17 18 19 20 16 H 0.000000 17 H 4.870920 0.000000 18 B 6.716643 2.716960 0.000000 19 H 6.998059 2.625274 1.195388 0.000000 20 H 7.321523 3.824214 1.193421 2.049760 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7940881 1.0305012 0.8572909 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.7979112016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000017 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.400955511 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18908841D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-04 4.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 5.24D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.31D-12 2.65D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000033932 0.000150565 0.000105530 2 6 0.000264125 0.000476153 0.000069033 3 6 0.000386520 0.000412144 -0.000211933 4 6 0.000201754 -0.000074176 -0.000467934 5 6 -0.000077231 -0.000465452 -0.000430249 6 6 -0.000214910 -0.000292742 -0.000136682 7 1 -0.000037992 -0.000043712 -0.000008126 8 6 -0.000128286 -0.001118200 -0.000434705 9 6 -0.000720313 0.000963405 0.000104756 10 1 0.000092555 0.000323649 0.000014878 11 1 0.000117235 -0.000046797 -0.000118858 12 1 0.000020256 -0.000171309 0.000054886 13 1 0.000024463 -0.000032956 -0.000050625 14 1 0.000053029 0.000055392 -0.000021184 15 1 0.000032848 0.000066108 0.000020686 16 1 -0.000012477 0.000021294 0.000028030 17 1 -0.000037855 -0.000153600 -0.000114383 18 5 -0.000074204 0.000047974 0.001316110 19 1 -0.000896243 0.000381289 0.000512661 20 1 0.001040660 -0.000499030 -0.000231892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316110 RMS 0.000387525 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001234( 1) 3 C 2 -0.000161( 2) 1 0.001479( 20) 4 C 3 -0.001737( 3) 2 -0.002702( 21) 1 0.006661( 38) 0 5 C 4 -0.001842( 4) 3 -0.003977( 22) 2 0.003383( 39) 0 6 C 1 0.001274( 5) 2 0.003015( 23) 3 0.004550( 40) 0 7 H 6 0.000008( 6) 1 -0.000078( 24) 2 -0.000078( 41) 0 8 C 5 -0.000925( 7) 6 0.004532( 25) 1 0.000445( 42) 0 9 C 8 -0.000456( 8) 5 -0.002343( 26) 6 -0.003850( 43) 0 10 H 9 -0.000084( 9) 8 0.000065( 27) 5 0.000583( 44) 0 11 H 9 -0.000089( 10) 8 0.000281( 28) 5 0.000101( 45) 0 12 H 8 -0.000055( 11) 5 0.000034( 29) 6 -0.000320( 46) 0 13 H 4 -0.000005( 12) 5 -0.000114( 30) 6 -0.000059( 47) 0 14 H 3 -0.000021( 13) 4 -0.000108( 31) 5 0.000099( 48) 0 15 H 2 -0.000018( 14) 1 0.000070( 32) 6 -0.000117( 49) 0 16 H 1 -0.000003( 15) 2 -0.000062( 33) 3 0.000038( 50) 0 17 H 8 -0.000153( 16) 2 0.000165( 34) 3 -0.000366( 51) 0 18 B 9 -0.000131( 17) 2 -0.001296( 35) 3 0.004228( 52) 0 19 H 18 -0.000880( 18) 1 -0.002370( 36) 2 0.002353( 53) 0 20 H 18 -0.000368( 19) 19 -0.001492( 37) 1 -0.001681( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006660887 RMS 0.001924972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt264 Step number 1 out of a maximum of 20 Point Number: 264 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.50462 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454464 -0.165294 -0.188191 2 6 0 -2.340714 -0.076193 1.197515 3 6 0 -1.079228 0.005305 1.770808 4 6 0 0.063232 -0.012106 0.969773 5 6 0 -0.034847 -0.114645 -0.417719 6 6 0 -1.315310 -0.184013 -0.979928 7 1 0 -1.415933 -0.264993 -2.057606 8 6 0 1.165187 -0.189043 -1.347040 9 6 0 2.547820 -0.295949 -0.664961 10 1 0 3.258056 -0.635235 -1.438138 11 1 0 2.537597 -1.077494 0.098687 12 1 0 1.016016 -1.052476 -2.002776 13 1 0 1.035447 0.039891 1.445196 14 1 0 -0.975818 0.077738 2.847300 15 1 0 -3.227327 -0.070245 1.820193 16 1 0 -3.432804 -0.226357 -0.650731 17 1 0 1.155759 0.686623 -2.005537 18 5 0 3.142835 1.062469 -0.187705 19 1 0 3.195978 1.967593 -0.966721 20 1 0 3.579853 1.235840 0.909205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393218 0.000000 3 C 2.399595 1.388040 0.000000 4 C 2.775453 2.415560 1.395413 0.000000 5 C 2.431007 2.815579 2.427916 1.394728 0.000000 6 C 1.387397 2.409219 2.767332 2.394005 1.400170 7 H 2.140841 3.389200 3.852686 3.378891 2.149240 8 C 3.800706 4.333456 3.846577 2.571621 1.519623 9 C 5.026652 5.235921 4.379407 2.987658 2.600801 10 H 5.866524 6.213326 5.433200 4.048855 3.486471 11 H 5.082822 5.099799 4.129149 2.831312 2.794856 12 H 4.015475 4.739475 4.443972 3.290321 2.120435 13 H 3.858695 3.387223 2.139876 1.083482 2.154033 14 H 3.385212 2.146725 1.083870 2.147744 3.403350 15 H 2.154056 1.083442 2.149994 3.399172 3.898994 16 H 1.083892 2.152028 3.384795 3.859301 3.407769 17 H 4.130645 4.802786 4.440738 3.245660 2.140266 18 B 5.730371 5.769289 4.772755 3.460986 3.396493 19 H 6.089566 6.286170 5.442613 4.181306 3.882698 20 H 6.291299 6.071052 4.895265 3.731979 4.080514 6 7 8 9 10 6 C 0.000000 7 H 1.085390 0.000000 8 C 2.507521 2.678218 0.000000 9 C 3.877564 4.201399 1.545424 0.000000 10 H 4.618358 4.729376 2.141842 1.103338 0.000000 11 H 4.099587 4.576042 2.182426 1.092737 1.753991 12 H 2.689893 2.556856 1.094421 2.169909 2.349394 13 H 3.384880 4.286238 2.804608 2.617789 3.702621 14 H 3.851161 4.936524 4.716732 4.989152 6.066218 15 H 3.392555 4.284437 5.416609 6.291204 7.279844 16 H 2.143349 2.459381 4.650565 5.981046 6.749430 17 H 2.813550 2.742606 1.095672 2.168047 2.547332 18 B 4.696423 5.103043 2.611787 1.557920 2.111648 19 H 4.998130 5.238721 2.986609 2.373771 2.645903 20 H 5.435754 6.001029 3.598826 2.426822 3.019022 11 12 13 14 15 11 H 0.000000 12 H 2.594606 0.000000 13 H 2.306099 3.616926 0.000000 14 H 4.607984 5.363583 2.452043 0.000000 15 H 6.100204 5.795328 4.280653 2.479141 0.000000 16 H 6.077150 4.722552 4.942576 4.285496 2.484363 17 H 3.073978 1.744706 3.512876 5.335203 5.866899 18 B 2.242270 3.505829 2.855366 5.210014 6.774485 19 H 3.292585 3.866065 3.768458 5.960050 7.292360 20 H 2.663597 4.504363 2.862094 5.084442 6.990955 16 17 18 19 20 16 H 0.000000 17 H 4.870723 0.000000 18 B 6.716732 2.719236 0.000000 19 H 6.989565 2.623455 1.195383 0.000000 20 H 7.331356 3.830613 1.193421 2.049859 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7931579 1.0306943 0.8573557 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8046262762 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000016 -0.000002 Rot= 1.000000 -0.000031 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401028244 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18965225D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.70D-04 4.27D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 5.27D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.32D-12 2.64D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.37D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000035074 0.000151105 0.000104402 2 6 0.000261981 0.000479855 0.000067406 3 6 0.000384063 0.000411095 -0.000212130 4 6 0.000198688 -0.000080669 -0.000466570 5 6 -0.000079110 -0.000471156 -0.000428276 6 6 -0.000215361 -0.000296708 -0.000137153 7 1 -0.000037977 -0.000043973 -0.000008171 8 6 -0.000125622 -0.001107460 -0.000425654 9 6 -0.000717821 0.000963805 0.000109624 10 1 0.000092802 0.000323258 0.000016652 11 1 0.000118056 -0.000045900 -0.000118418 12 1 0.000021352 -0.000169301 0.000054244 13 1 0.000024126 -0.000033294 -0.000050523 14 1 0.000052765 0.000055490 -0.000021216 15 1 0.000032618 0.000066924 0.000020452 16 1 -0.000012555 0.000021541 0.000027886 17 1 -0.000038046 -0.000151986 -0.000112618 18 5 -0.000069869 0.000045687 0.001303695 19 1 -0.000895093 0.000378514 0.000524832 20 1 0.001040078 -0.000496826 -0.000248468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303695 RMS 0.000386416 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001239( 1) 3 C 2 -0.000155( 2) 1 0.001535( 20) 4 C 3 -0.001736( 3) 2 -0.002651( 21) 1 0.006604( 38) 0 5 C 4 -0.001847( 4) 3 -0.003951( 22) 2 0.003363( 39) 0 6 C 1 0.001275( 5) 2 0.003017( 23) 3 0.004520( 40) 0 7 H 6 0.000008( 6) 1 -0.000078( 24) 2 -0.000078( 41) 0 8 C 5 -0.000917( 7) 6 0.004534( 25) 1 0.000465( 42) 0 9 C 8 -0.000448( 8) 5 -0.002323( 26) 6 -0.003834( 43) 0 10 H 9 -0.000085( 9) 8 0.000068( 27) 5 0.000582( 44) 0 11 H 9 -0.000088( 10) 8 0.000283( 28) 5 0.000099( 45) 0 12 H 8 -0.000055( 11) 5 0.000036( 29) 6 -0.000316( 46) 0 13 H 4 -0.000005( 12) 5 -0.000114( 30) 6 -0.000059( 47) 0 14 H 3 -0.000021( 13) 4 -0.000108( 31) 5 0.000099( 48) 0 15 H 2 -0.000018( 14) 1 0.000070( 32) 6 -0.000119( 49) 0 16 H 1 -0.000003( 15) 2 -0.000062( 33) 3 0.000038( 50) 0 17 H 8 -0.000151( 16) 2 0.000161( 34) 3 -0.000361( 51) 0 18 B 9 -0.000133( 17) 2 -0.001264( 35) 3 0.004186( 52) 0 19 H 18 -0.000888( 18) 1 -0.002353( 36) 2 0.002333( 53) 0 20 H 18 -0.000383( 19) 19 -0.001501( 37) 1 -0.001668( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006604375 RMS 0.001914256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 20 Point Number: 265 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.54441 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454498 -0.165149 -0.188091 2 6 0 -2.340464 -0.075731 1.197579 3 6 0 -1.078861 0.005698 1.770605 4 6 0 0.063421 -0.012187 0.969326 5 6 0 -0.034923 -0.115100 -0.418129 6 6 0 -1.315517 -0.184299 -0.980060 7 1 0 -1.416366 -0.265497 -2.057700 8 6 0 1.165068 -0.190100 -1.347444 9 6 0 2.547132 -0.295022 -0.664853 10 1 0 3.259130 -0.631553 -1.437958 11 1 0 2.538948 -1.078026 0.097351 12 1 0 1.016262 -1.054403 -2.002163 13 1 0 1.035722 0.039509 1.444620 14 1 0 -0.975217 0.078372 2.847058 15 1 0 -3.226956 -0.069476 1.820426 16 1 0 -3.432948 -0.226109 -0.650414 17 1 0 1.155325 0.684898 -2.006813 18 5 0 3.142755 1.062500 -0.186358 19 1 0 3.185759 1.972051 -0.960820 20 1 0 3.591833 1.230200 0.906555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393226 0.000000 3 C 2.399595 1.388031 0.000000 4 C 2.775415 2.415533 1.395413 0.000000 5 C 2.431001 2.815596 2.427953 1.394738 0.000000 6 C 1.387393 2.409235 2.767356 2.393991 1.400169 7 H 2.140846 3.389219 3.852710 3.378878 2.149232 8 C 3.800787 4.333472 3.846529 2.571518 1.519615 9 C 5.025980 5.235010 4.378323 2.986529 2.600049 10 H 5.867303 6.213730 5.433152 4.048603 3.486770 11 H 5.084223 5.101348 4.130712 2.832770 2.796025 12 H 4.015944 4.739594 4.443775 3.289964 2.120482 13 H 3.858662 3.387173 2.139830 1.083489 2.154070 14 H 3.385219 2.146725 1.083870 2.147754 3.403385 15 H 2.154062 1.083441 2.149987 3.399151 3.899010 16 H 1.083892 2.152025 3.384788 3.859263 3.407763 17 H 4.130515 4.802835 4.440922 3.245857 2.140235 18 B 5.730302 5.768582 4.771643 3.460181 3.396777 19 H 6.080891 6.276244 5.432699 4.172728 3.876017 20 H 6.301061 6.081307 4.905239 3.741278 4.088763 6 7 8 9 10 6 C 0.000000 7 H 1.085390 0.000000 8 C 2.507649 2.678423 0.000000 9 C 3.877069 4.201215 1.545005 0.000000 10 H 4.619210 4.730575 2.142001 1.103579 0.000000 11 H 4.100787 4.577003 2.182519 1.092757 1.753618 12 H 2.690532 2.557955 1.094449 2.169935 2.351082 13 H 3.384891 4.286258 2.804474 2.616514 3.701773 14 H 3.851186 4.936548 4.716646 4.987974 6.065892 15 H 3.392566 4.284450 5.416625 6.290276 7.280268 16 H 2.143346 2.459391 4.650688 5.980494 6.750446 17 H 2.813322 2.742159 1.095666 2.167539 2.546102 18 B 4.696877 5.104026 2.613116 1.557752 2.109469 19 H 4.991162 5.233481 2.984555 2.373829 2.647980 20 H 5.444465 6.008825 3.603742 2.426320 3.012235 11 12 13 14 15 11 H 0.000000 12 H 2.593663 0.000000 13 H 2.307315 3.616260 0.000000 14 H 4.609501 5.363218 2.451983 0.000000 15 H 6.101787 5.795443 4.280600 2.479145 0.000000 16 H 6.078524 4.723215 4.942543 4.285494 2.484354 17 H 3.074056 1.744857 3.513292 5.335461 5.866960 18 B 2.242081 3.507192 2.854152 5.208437 6.773608 19 H 3.292577 3.866592 3.760787 5.949763 7.281900 20 H 2.662948 4.507063 2.870708 5.094134 7.001442 16 17 18 19 20 16 H 0.000000 17 H 4.870524 0.000000 18 B 6.716824 2.721492 0.000000 19 H 6.981085 2.621741 1.195376 0.000000 20 H 7.341154 3.836879 1.193421 2.049958 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7922588 1.0308838 0.8574197 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8114574330 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000015 -0.000002 Rot= 1.000000 -0.000032 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401101006 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18966549D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 4.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.88D-09 5.30D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.34D-12 2.62D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.38D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000036228 0.000151560 0.000103216 2 6 0.000259607 0.000483438 0.000065733 3 6 0.000381287 0.000409811 -0.000212135 4 6 0.000195446 -0.000087221 -0.000464781 5 6 -0.000080974 -0.000476612 -0.000425870 6 6 -0.000215674 -0.000300629 -0.000137484 7 1 -0.000037934 -0.000044224 -0.000008207 8 6 -0.000122909 -0.001095730 -0.000416152 9 6 -0.000713942 0.000963196 0.000113702 10 1 0.000092909 0.000322547 0.000018270 11 1 0.000118836 -0.000044993 -0.000117948 12 1 0.000022439 -0.000167160 0.000053572 13 1 0.000023771 -0.000033602 -0.000050387 14 1 0.000052458 0.000055562 -0.000021230 15 1 0.000032360 0.000067732 0.000020202 16 1 -0.000012628 0.000021778 0.000027723 17 1 -0.000038226 -0.000150255 -0.000110773 18 5 -0.000065790 0.000043513 0.001290617 19 1 -0.000892961 0.000375330 0.000536664 20 1 0.001038152 -0.000494042 -0.000264731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290617 RMS 0.000384987 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001242( 1) 3 C 2 -0.000148( 2) 1 0.001589( 20) 4 C 3 -0.001732( 3) 2 -0.002598( 21) 1 0.006544( 38) 0 5 C 4 -0.001851( 4) 3 -0.003922( 22) 2 0.003340( 39) 0 6 C 1 0.001274( 5) 2 0.003017( 23) 3 0.004486( 40) 0 7 H 6 0.000008( 6) 1 -0.000078( 24) 2 -0.000079( 41) 0 8 C 5 -0.000907( 7) 6 0.004532( 25) 1 0.000486( 42) 0 9 C 8 -0.000440( 8) 5 -0.002300( 26) 6 -0.003815( 43) 0 10 H 9 -0.000086( 9) 8 0.000070( 27) 5 0.000581( 44) 0 11 H 9 -0.000088( 10) 8 0.000284( 28) 5 0.000097( 45) 0 12 H 8 -0.000054( 11) 5 0.000039( 29) 6 -0.000312( 46) 0 13 H 4 -0.000005( 12) 5 -0.000113( 30) 6 -0.000060( 47) 0 14 H 3 -0.000021( 13) 4 -0.000107( 31) 5 0.000099( 48) 0 15 H 2 -0.000018( 14) 1 0.000069( 32) 6 -0.000120( 49) 0 16 H 1 -0.000003( 15) 2 -0.000062( 33) 3 0.000038( 50) 0 17 H 8 -0.000150( 16) 2 0.000156( 34) 3 -0.000357( 51) 0 18 B 9 -0.000135( 17) 2 -0.001232( 35) 3 0.004143( 52) 0 19 H 18 -0.000896( 18) 1 -0.002333( 36) 2 0.002310( 53) 0 20 H 18 -0.000397( 19) 19 -0.001508( 37) 1 -0.001654( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006544344 RMS 0.001902094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 20 Point Number: 266 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.58420 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454534 -0.165003 -0.187993 2 6 0 -2.340216 -0.075265 1.197641 3 6 0 -1.078497 0.006091 1.770401 4 6 0 0.063607 -0.012273 0.968881 5 6 0 -0.035002 -0.115560 -0.418537 6 6 0 -1.315724 -0.184590 -0.980192 7 1 0 -1.416799 -0.266004 -2.057794 8 6 0 1.164952 -0.191147 -1.347840 9 6 0 2.546447 -0.294096 -0.664742 10 1 0 3.260205 -0.627879 -1.437761 11 1 0 2.540307 -1.078549 0.096019 12 1 0 1.016520 -1.056305 -2.001557 13 1 0 1.035994 0.039122 1.444046 14 1 0 -0.974619 0.079007 2.846816 15 1 0 -3.226588 -0.068697 1.820655 16 1 0 -3.433093 -0.225859 -0.650098 17 1 0 1.154888 0.683192 -2.008069 18 5 0 3.142679 1.062529 -0.185025 19 1 0 3.175563 1.976474 -0.954783 20 1 0 3.603793 1.224591 0.903719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.399595 1.388023 0.000000 4 C 2.775376 2.415504 1.395411 0.000000 5 C 2.430994 2.815611 2.427989 1.394747 0.000000 6 C 1.387390 2.409251 2.767381 2.393978 1.400168 7 H 2.140852 3.389238 3.852734 3.378866 2.149224 8 C 3.800868 4.333486 3.846478 2.571410 1.519607 9 C 5.025312 5.234103 4.377243 2.985405 2.599302 10 H 5.868084 6.214132 5.433098 4.048350 3.487073 11 H 5.085633 5.102906 4.132280 2.834233 2.797201 12 H 4.016422 4.739724 4.443586 3.289612 2.120532 13 H 3.858627 3.387122 2.139783 1.083495 2.154106 14 H 3.385225 2.146726 1.083870 2.147763 3.403419 15 H 2.154068 1.083441 2.149980 3.399130 3.899025 16 H 1.083893 2.152022 3.384781 3.859225 3.407758 17 H 4.130380 4.802872 4.441093 3.246043 2.140199 18 B 5.730238 5.767883 4.770543 3.459391 3.397068 19 H 6.072222 6.266289 5.422736 4.164117 3.869353 20 H 6.310794 6.091572 4.915253 3.750600 4.096973 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 C 2.507779 2.678633 0.000000 9 C 3.876579 4.201037 1.544588 0.000000 10 H 4.620065 4.731782 2.142173 1.103820 0.000000 11 H 4.101996 4.577972 2.182616 1.092777 1.753236 12 H 2.691177 2.559059 1.094476 2.169958 2.352773 13 H 3.384901 4.286278 2.804332 2.615241 3.700921 14 H 3.851211 4.936573 4.716554 4.986798 6.065560 15 H 3.392577 4.284464 5.416638 6.289351 7.280690 16 H 2.143343 2.459402 4.650813 5.979948 6.751464 17 H 2.813094 2.741719 1.095660 2.167038 2.544900 18 B 4.697334 5.105008 2.614430 1.557578 2.107282 19 H 4.984225 5.228301 2.982554 2.373900 2.650111 20 H 5.453123 6.016542 3.608570 2.425791 3.005366 11 12 13 14 15 11 H 0.000000 12 H 2.592730 0.000000 13 H 2.308532 3.615594 0.000000 14 H 4.611022 5.362862 2.451922 0.000000 15 H 6.103380 5.795571 4.280545 2.479150 0.000000 16 H 6.079908 4.723890 4.942509 4.285492 2.484344 17 H 3.074134 1.745004 3.513695 5.335704 5.867009 18 B 2.241885 3.508532 2.852955 5.206872 6.772738 19 H 3.292553 3.867163 3.753061 5.939406 7.271404 20 H 2.662299 4.509668 2.879389 5.103905 7.011952 16 17 18 19 20 16 H 0.000000 17 H 4.870321 0.000000 18 B 6.716920 2.723728 0.000000 19 H 6.972620 2.620136 1.195369 0.000000 20 H 7.350912 3.843014 1.193421 2.050058 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7913902 1.0310696 0.8574829 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8183958286 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000015 -0.000002 Rot= 1.000000 -0.000032 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401173730 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18911210D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 4.25D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.89D-09 5.33D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.36D-12 2.60D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.32D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000037387 0.000151929 0.000101971 2 6 0.000257002 0.000486895 0.000064014 3 6 0.000378185 0.000408290 -0.000211944 4 6 0.000192031 -0.000093822 -0.000462558 5 6 -0.000082813 -0.000481802 -0.000423024 6 6 -0.000215842 -0.000304499 -0.000137667 7 1 -0.000037863 -0.000044465 -0.000008232 8 6 -0.000120150 -0.001083016 -0.000406215 9 6 -0.000708641 0.000961549 0.000116937 10 1 0.000092868 0.000321508 0.000019720 11 1 0.000119574 -0.000044075 -0.000117451 12 1 0.000023515 -0.000164886 0.000052871 13 1 0.000023400 -0.000033880 -0.000050216 14 1 0.000052106 0.000055610 -0.000021226 15 1 0.000032073 0.000068533 0.000019935 16 1 -0.000012693 0.000022005 0.000027541 17 1 -0.000038392 -0.000148406 -0.000108849 18 5 -0.000061993 0.000041469 0.001276902 19 1 -0.000889836 0.000371736 0.000548110 20 1 0.001034857 -0.000490671 -0.000280617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276902 RMS 0.000383233 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001243( 1) 3 C 2 -0.000141( 2) 1 0.001642( 20) 4 C 3 -0.001727( 3) 2 -0.002542( 21) 1 0.006481( 38) 0 5 C 4 -0.001853( 4) 3 -0.003887( 22) 2 0.003317( 39) 0 6 C 1 0.001272( 5) 2 0.003014( 23) 3 0.004447( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000079( 41) 0 8 C 5 -0.000897( 7) 6 0.004525( 25) 1 0.000508( 42) 0 9 C 8 -0.000431( 8) 5 -0.002273( 26) 6 -0.003794( 43) 0 10 H 9 -0.000086( 9) 8 0.000073( 27) 5 0.000578( 44) 0 11 H 9 -0.000088( 10) 8 0.000285( 28) 5 0.000095( 45) 0 12 H 8 -0.000054( 11) 5 0.000041( 29) 6 -0.000308( 46) 0 13 H 4 -0.000006( 12) 5 -0.000112( 30) 6 -0.000060( 47) 0 14 H 3 -0.000021( 13) 4 -0.000107( 31) 5 0.000099( 48) 0 15 H 2 -0.000018( 14) 1 0.000068( 32) 6 -0.000121( 49) 0 16 H 1 -0.000003( 15) 2 -0.000062( 33) 3 0.000039( 50) 0 17 H 8 -0.000148( 16) 2 0.000152( 34) 3 -0.000352( 51) 0 18 B 9 -0.000137( 17) 2 -0.001203( 35) 3 0.004098( 52) 0 19 H 18 -0.000902( 18) 1 -0.002310( 36) 2 0.002284( 53) 0 20 H 18 -0.000411( 19) 19 -0.001514( 37) 1 -0.001637( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006480890 RMS 0.001888472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 20 Point Number: 267 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.62399 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454570 -0.164857 -0.187895 2 6 0 -2.339970 -0.074795 1.197702 3 6 0 -1.078135 0.006483 1.770198 4 6 0 0.063789 -0.012367 0.968437 5 6 0 -0.035082 -0.116025 -0.418942 6 6 0 -1.315931 -0.184884 -0.980324 7 1 0 -1.417232 -0.266514 -2.057888 8 6 0 1.164838 -0.192182 -1.348225 9 6 0 2.545768 -0.293170 -0.664628 10 1 0 3.261280 -0.624213 -1.437548 11 1 0 2.541677 -1.079061 0.094692 12 1 0 1.016790 -1.058184 -2.000959 13 1 0 1.036262 0.038732 1.443473 14 1 0 -0.974025 0.079644 2.846573 15 1 0 -3.226223 -0.067908 1.820882 16 1 0 -3.433239 -0.225606 -0.649784 17 1 0 1.154449 0.681506 -2.009303 18 5 0 3.142606 1.062555 -0.183704 19 1 0 3.165390 1.980863 -0.948609 20 1 0 3.615728 1.219015 0.900699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.399596 1.388015 0.000000 4 C 2.775336 2.415475 1.395409 0.000000 5 C 2.430985 2.815625 2.428024 1.394755 0.000000 6 C 1.387387 2.409268 2.767407 2.393964 1.400167 7 H 2.140859 3.389257 3.852760 3.378855 2.149216 8 C 3.800951 4.333498 3.846421 2.571297 1.519597 9 C 5.024651 5.233201 4.376167 2.984287 2.598563 10 H 5.868866 6.214532 5.433041 4.048094 3.487380 11 H 5.087053 5.104474 4.133856 2.835700 2.798382 12 H 4.016911 4.739865 4.443405 3.289264 2.120584 13 H 3.858590 3.387069 2.139735 1.083500 2.154139 14 H 3.385231 2.146726 1.083870 2.147771 3.403452 15 H 2.154074 1.083441 2.149973 3.399107 3.899039 16 H 1.083893 2.152018 3.384774 3.859186 3.407751 17 H 4.130239 4.802898 4.441251 3.246218 2.140161 18 B 5.730178 5.767191 4.769453 3.458613 3.397365 19 H 6.063559 6.256307 5.412725 4.155473 3.862707 20 H 6.320495 6.101844 4.925303 3.759941 4.105143 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 C 2.507911 2.678849 0.000000 9 C 3.876095 4.200863 1.544174 0.000000 10 H 4.620923 4.732996 2.142359 1.104062 0.000000 11 H 4.103213 4.578951 2.182717 1.092798 1.752847 12 H 2.691828 2.560165 1.094504 2.169977 2.354463 13 H 3.384909 4.286296 2.804181 2.613973 3.700065 14 H 3.851236 4.936598 4.716456 4.985626 6.065222 15 H 3.392588 4.284478 5.416650 6.288432 7.281108 16 H 2.143340 2.459413 4.650940 5.979407 6.752484 17 H 2.812864 2.741285 1.095656 2.166544 2.543726 18 B 4.697794 5.105988 2.615730 1.557400 2.105088 19 H 4.977320 5.223182 2.980608 2.373984 2.652296 20 H 5.461725 6.024178 3.613308 2.425235 2.998419 11 12 13 14 15 11 H 0.000000 12 H 2.591808 0.000000 13 H 2.309750 3.614929 0.000000 14 H 4.612549 5.362515 2.451860 0.000000 15 H 6.104984 5.795712 4.280489 2.479155 0.000000 16 H 6.081303 4.724576 4.942473 4.285490 2.484334 17 H 3.074214 1.745147 3.514084 5.335932 5.867045 18 B 2.241683 3.509849 2.851772 5.205319 6.771875 19 H 3.292511 3.867780 3.745278 5.928979 7.260872 20 H 2.661651 4.512175 2.888133 5.113749 7.022478 16 17 18 19 20 16 H 0.000000 17 H 4.870115 0.000000 18 B 6.717018 2.725946 0.000000 19 H 6.964173 2.618642 1.195360 0.000000 20 H 7.360629 3.849016 1.193421 2.050159 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7905516 1.0312518 0.8575452 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8254320266 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000014 -0.000002 Rot= 1.000000 -0.000032 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401246346 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18801944D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 4.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.89D-09 5.35D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.38D-12 2.58D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000038549 0.000152210 0.000100667 2 6 0.000254162 0.000490220 0.000062252 3 6 0.000374754 0.000406531 -0.000211547 4 6 0.000188448 -0.000100458 -0.000459889 5 6 -0.000084616 -0.000486709 -0.000419730 6 6 -0.000215857 -0.000308308 -0.000137696 7 1 -0.000037762 -0.000044695 -0.000008247 8 6 -0.000117347 -0.001069327 -0.000395859 9 6 -0.000701888 0.000958838 0.000119277 10 1 0.000092675 0.000320131 0.000020988 11 1 0.000120268 -0.000043148 -0.000116926 12 1 0.000024573 -0.000162480 0.000052140 13 1 0.000023011 -0.000034129 -0.000050007 14 1 0.000051709 0.000055631 -0.000021203 15 1 0.000031758 0.000069323 0.000019650 16 1 -0.000012751 0.000022221 0.000027338 17 1 -0.000038546 -0.000146442 -0.000106846 18 5 -0.000058504 0.000039570 0.001262578 19 1 -0.000885710 0.000367730 0.000559124 20 1 0.001030173 -0.000486708 -0.000296062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262578 RMS 0.000381148 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001244( 1) 3 C 2 -0.000134( 2) 1 0.001692( 20) 4 C 3 -0.001719( 3) 2 -0.002483( 21) 1 0.006414( 38) 0 5 C 4 -0.001853( 4) 3 -0.003849( 22) 2 0.003291( 39) 0 6 C 1 0.001269( 5) 2 0.003007( 23) 3 0.004405( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000080( 41) 0 8 C 5 -0.000886( 7) 6 0.004513( 25) 1 0.000532( 42) 0 9 C 8 -0.000423( 8) 5 -0.002243( 26) 6 -0.003770( 43) 0 10 H 9 -0.000086( 9) 8 0.000075( 27) 5 0.000576( 44) 0 11 H 9 -0.000088( 10) 8 0.000286( 28) 5 0.000093( 45) 0 12 H 8 -0.000053( 11) 5 0.000043( 29) 6 -0.000303( 46) 0 13 H 4 -0.000006( 12) 5 -0.000112( 30) 6 -0.000061( 47) 0 14 H 3 -0.000021( 13) 4 -0.000106( 31) 5 0.000099( 48) 0 15 H 2 -0.000017( 14) 1 0.000067( 32) 6 -0.000123( 49) 0 16 H 1 -0.000003( 15) 2 -0.000062( 33) 3 0.000039( 50) 0 17 H 8 -0.000146( 16) 2 0.000147( 34) 3 -0.000347( 51) 0 18 B 9 -0.000138( 17) 2 -0.001175( 35) 3 0.004052( 52) 0 19 H 18 -0.000908( 18) 1 -0.002283( 36) 2 0.002256( 53) 0 20 H 18 -0.000424( 19) 19 -0.001517( 37) 1 -0.001619( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006414109 RMS 0.001873375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 20 Point Number: 268 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.66378 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454608 -0.164710 -0.187799 2 6 0 -2.339727 -0.074321 1.197761 3 6 0 -1.077776 0.006874 1.769994 4 6 0 0.063969 -0.012467 0.967995 5 6 0 -0.035164 -0.116497 -0.419345 6 6 0 -1.316139 -0.185183 -0.980457 7 1 0 -1.417665 -0.267028 -2.057983 8 6 0 1.164726 -0.193206 -1.348602 9 6 0 2.545094 -0.292246 -0.664512 10 1 0 3.262355 -0.620556 -1.437321 11 1 0 2.543058 -1.079565 0.093367 12 1 0 1.017074 -1.060038 -2.000368 13 1 0 1.036526 0.038339 1.442901 14 1 0 -0.973434 0.080282 2.846330 15 1 0 -3.225860 -0.067108 1.821106 16 1 0 -3.433386 -0.225350 -0.649472 17 1 0 1.154007 0.679838 -2.010517 18 5 0 3.142537 1.062580 -0.182396 19 1 0 3.155244 1.985215 -0.942295 20 1 0 3.627635 1.213472 0.897496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.399596 1.388007 0.000000 4 C 2.775296 2.415444 1.395406 0.000000 5 C 2.430976 2.815638 2.428058 1.394762 0.000000 6 C 1.387385 2.409285 2.767433 2.393950 1.400165 7 H 2.140866 3.389277 3.852785 3.378843 2.149210 8 C 3.801033 4.333508 3.846361 2.571178 1.519586 9 C 5.023996 5.232306 4.375097 2.983175 2.597831 10 H 5.869648 6.214929 5.432980 4.047838 3.487690 11 H 5.088485 5.106054 4.135440 2.837174 2.799572 12 H 4.017411 4.740018 4.443234 3.288920 2.120639 13 H 3.858552 3.387015 2.139685 1.083505 2.154171 14 H 3.385238 2.146727 1.083871 2.147778 3.403484 15 H 2.154079 1.083441 2.149966 3.399083 3.899052 16 H 1.083894 2.152015 3.384766 3.859146 3.407744 17 H 4.130092 4.802913 4.441396 3.246383 2.140118 18 B 5.730122 5.766506 4.768373 3.457847 3.397668 19 H 6.054905 6.246297 5.402666 4.146796 3.856083 20 H 6.330160 6.112116 4.935384 3.769298 4.113269 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.508045 2.679070 0.000000 9 C 3.875617 4.200696 1.543763 0.000000 10 H 4.621784 4.734215 2.142556 1.104303 0.000000 11 H 4.104439 4.579939 2.182820 1.092820 1.752450 12 H 2.692485 2.561276 1.094531 2.169991 2.356153 13 H 3.384917 4.286314 2.804022 2.612710 3.699207 14 H 3.851262 4.936624 4.716353 4.984459 6.064879 15 H 3.392600 4.284492 5.416660 6.287519 7.281524 16 H 2.143338 2.459425 4.651070 5.978873 6.753506 17 H 2.812634 2.740858 1.095652 2.166057 2.542580 18 B 4.698256 5.106968 2.617015 1.557217 2.102888 19 H 4.970448 5.218127 2.978718 2.374084 2.654537 20 H 5.470269 6.031731 3.617957 2.424654 2.991397 11 12 13 14 15 11 H 0.000000 12 H 2.590895 0.000000 13 H 2.310971 3.614265 0.000000 14 H 4.614084 5.362177 2.451798 0.000000 15 H 6.106601 5.795866 4.280432 2.479160 0.000000 16 H 6.082711 4.725274 4.942435 4.285488 2.484323 17 H 3.074295 1.745286 3.514459 5.336145 5.867069 18 B 2.241474 3.511143 2.850604 5.203779 6.771019 19 H 3.292452 3.868444 3.737439 5.918482 7.250304 20 H 2.661005 4.514586 2.896937 5.123661 7.033017 16 17 18 19 20 16 H 0.000000 17 H 4.869906 0.000000 18 B 6.717119 2.728144 0.000000 19 H 6.955745 2.617262 1.195351 0.000000 20 H 7.370300 3.854885 1.193421 2.050261 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7897423 1.0314302 0.8576067 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8325559798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000013 -0.000002 Rot= 1.000000 -0.000032 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401318782 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18644886D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 4.23D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.13D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.90D-09 5.37D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.40D-12 2.56D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.39D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000039706 0.000152404 0.000099303 2 6 0.000251088 0.000493404 0.000060448 3 6 0.000370988 0.000404533 -0.000210940 4 6 0.000184699 -0.000107118 -0.000456763 5 6 -0.000086370 -0.000491317 -0.000415978 6 6 -0.000215708 -0.000312048 -0.000137563 7 1 -0.000037629 -0.000044913 -0.000008251 8 6 -0.000114506 -0.001054673 -0.000385104 9 6 -0.000693657 0.000955039 0.000120672 10 1 0.000092322 0.000318410 0.000022062 11 1 0.000120915 -0.000042214 -0.000116376 12 1 0.000025610 -0.000159944 0.000051378 13 1 0.000022606 -0.000034349 -0.000049758 14 1 0.000051265 0.000055624 -0.000021160 15 1 0.000031414 0.000070102 0.000019348 16 1 -0.000012802 0.000022425 0.000027114 17 1 -0.000038685 -0.000144361 -0.000104766 18 5 -0.000055348 0.000037831 0.001247678 19 1 -0.000880577 0.000363313 0.000569657 20 1 0.001024081 -0.000482147 -0.000311000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247678 RMS 0.000378730 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001243( 1) 3 C 2 -0.000127( 2) 1 0.001740( 20) 4 C 3 -0.001710( 3) 2 -0.002422( 21) 1 0.006344( 38) 0 5 C 4 -0.001851( 4) 3 -0.003807( 22) 2 0.003265( 39) 0 6 C 1 0.001264( 5) 2 0.002997( 23) 3 0.004358( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000080( 41) 0 8 C 5 -0.000874( 7) 6 0.004496( 25) 1 0.000556( 42) 0 9 C 8 -0.000413( 8) 5 -0.002210( 26) 6 -0.003743( 43) 0 10 H 9 -0.000087( 9) 8 0.000076( 27) 5 0.000572( 44) 0 11 H 9 -0.000088( 10) 8 0.000286( 28) 5 0.000091( 45) 0 12 H 8 -0.000053( 11) 5 0.000045( 29) 6 -0.000299( 46) 0 13 H 4 -0.000006( 12) 5 -0.000111( 30) 6 -0.000061( 47) 0 14 H 3 -0.000021( 13) 4 -0.000105( 31) 5 0.000099( 48) 0 15 H 2 -0.000017( 14) 1 0.000066( 32) 6 -0.000124( 49) 0 16 H 1 -0.000003( 15) 2 -0.000061( 33) 3 0.000040( 50) 0 17 H 8 -0.000144( 16) 2 0.000142( 34) 3 -0.000341( 51) 0 18 B 9 -0.000139( 17) 2 -0.001150( 35) 3 0.004004( 52) 0 19 H 18 -0.000913( 18) 1 -0.002253( 36) 2 0.002225( 53) 0 20 H 18 -0.000437( 19) 19 -0.001518( 37) 1 -0.001598( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006344090 RMS 0.001856788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 20 Point Number: 269 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.70358 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454647 -0.164563 -0.187703 2 6 0 -2.339485 -0.073843 1.197819 3 6 0 -1.077419 0.007264 1.769791 4 6 0 0.064146 -0.012573 0.967555 5 6 0 -0.035248 -0.116974 -0.419745 6 6 0 -1.316348 -0.185487 -0.980590 7 1 0 -1.418097 -0.267547 -2.058078 8 6 0 1.164617 -0.194219 -1.348970 9 6 0 2.544426 -0.291322 -0.664395 10 1 0 3.263429 -0.616907 -1.437081 11 1 0 2.544451 -1.080059 0.092044 12 1 0 1.017370 -1.061869 -1.999783 13 1 0 1.036786 0.037941 1.442330 14 1 0 -0.972847 0.080923 2.846087 15 1 0 -3.225501 -0.066297 1.821328 16 1 0 -3.433534 -0.225090 -0.649161 17 1 0 1.153561 0.678190 -2.011711 18 5 0 3.142471 1.062603 -0.181099 19 1 0 3.145125 1.989531 -0.935840 20 1 0 3.639508 1.207964 0.894113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.399597 1.387999 0.000000 4 C 2.775255 2.415413 1.395402 0.000000 5 C 2.430966 2.815649 2.428090 1.394769 0.000000 6 C 1.387383 2.409302 2.767460 2.393936 1.400163 7 H 2.140874 3.389298 3.852812 3.378832 2.149204 8 C 3.801117 4.333515 3.846295 2.571054 1.519573 9 C 5.023349 5.231417 4.374034 2.982071 2.597108 10 H 5.870430 6.215325 5.432916 4.047581 3.488005 11 H 5.089928 5.107646 4.137034 2.838655 2.800770 12 H 4.017921 4.740183 4.443070 3.288580 2.120697 13 H 3.858513 3.386959 2.139634 1.083509 2.154201 14 H 3.385245 2.146729 1.083871 2.147785 3.403515 15 H 2.154084 1.083441 2.149959 3.399057 3.899062 16 H 1.083894 2.152011 3.384759 3.859106 3.407736 17 H 4.129940 4.802917 4.441528 3.246538 2.140072 18 B 5.730070 5.765827 4.767303 3.457093 3.397977 19 H 6.046261 6.236262 5.392560 4.138088 3.849480 20 H 6.339785 6.122387 4.945492 3.778666 4.121349 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.508180 2.679295 0.000000 9 C 3.875146 4.200536 1.543355 0.000000 10 H 4.622647 4.735438 2.142765 1.104544 0.000000 11 H 4.105676 4.580937 2.182928 1.092843 1.752045 12 H 2.693147 2.562390 1.094559 2.170002 2.357840 13 H 3.384923 4.286331 2.803853 2.611452 3.698348 14 H 3.851289 4.936650 4.716244 4.983298 6.064531 15 H 3.392612 4.284507 5.416668 6.286614 7.281938 16 H 2.143336 2.459438 4.651202 5.978346 6.754528 17 H 2.812401 2.740437 1.095648 2.165576 2.541460 18 B 4.698721 5.107947 2.618287 1.557031 2.100685 19 H 4.963612 5.213138 2.976886 2.374197 2.656833 20 H 5.478752 6.039199 3.622515 2.424047 2.984301 11 12 13 14 15 11 H 0.000000 12 H 2.589990 0.000000 13 H 2.312196 3.613600 0.000000 14 H 4.615628 5.361847 2.451735 0.000000 15 H 6.108231 5.796034 4.280374 2.479165 0.000000 16 H 6.084132 4.725984 4.942396 4.285485 2.484312 17 H 3.074378 1.745422 3.514820 5.336342 5.867081 18 B 2.241258 3.512414 2.849449 5.202249 6.770169 19 H 3.292376 3.869155 3.729543 5.907915 7.239702 20 H 2.660359 4.516900 2.905797 5.133638 7.043566 16 17 18 19 20 16 H 0.000000 17 H 4.869692 0.000000 18 B 6.717222 2.730325 0.000000 19 H 6.947337 2.615997 1.195340 0.000000 20 H 7.379922 3.860622 1.193422 2.050363 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7889617 1.0316050 0.8576673 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8397570116 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000012 -0.000002 Rot= 1.000000 -0.000032 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401390966 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18448164D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.21D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.60D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 4.23D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.14D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.91D-09 5.38D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.41D-12 2.54D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.41D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000040854 0.000152508 0.000097879 2 6 0.000247777 0.000496441 0.000058604 3 6 0.000366883 0.000402294 -0.000210114 4 6 0.000180793 -0.000113790 -0.000453170 5 6 -0.000088061 -0.000495608 -0.000411761 6 6 -0.000215386 -0.000315708 -0.000137260 7 1 -0.000037465 -0.000045119 -0.000008243 8 6 -0.000111630 -0.001039069 -0.000373971 9 6 -0.000683930 0.000950133 0.000121073 10 1 0.000091806 0.000316336 0.000022932 11 1 0.000121512 -0.000041273 -0.000115802 12 1 0.000026620 -0.000157278 0.000050585 13 1 0.000022185 -0.000034542 -0.000049468 14 1 0.000050775 0.000055590 -0.000021097 15 1 0.000031041 0.000070868 0.000019028 16 1 -0.000012843 0.000022617 0.000026869 17 1 -0.000038810 -0.000142166 -0.000102611 18 5 -0.000052554 0.000036266 0.001232234 19 1 -0.000874429 0.000358484 0.000579658 20 1 0.001016571 -0.000476984 -0.000325366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232234 RMS 0.000375975 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001240( 1) 3 C 2 -0.000119( 2) 1 0.001786( 20) 4 C 3 -0.001698( 3) 2 -0.002359( 21) 1 0.006271( 38) 0 5 C 4 -0.001846( 4) 3 -0.003760( 22) 2 0.003236( 39) 0 6 C 1 0.001257( 5) 2 0.002983( 23) 3 0.004307( 40) 0 7 H 6 0.000008( 6) 1 -0.000077( 24) 2 -0.000080( 41) 0 8 C 5 -0.000860( 7) 6 0.004473( 25) 1 0.000582( 42) 0 9 C 8 -0.000404( 8) 5 -0.002173( 26) 6 -0.003714( 43) 0 10 H 9 -0.000087( 9) 8 0.000078( 27) 5 0.000568( 44) 0 11 H 9 -0.000087( 10) 8 0.000287( 28) 5 0.000089( 45) 0 12 H 8 -0.000052( 11) 5 0.000047( 29) 6 -0.000294( 46) 0 13 H 4 -0.000006( 12) 5 -0.000110( 30) 6 -0.000062( 47) 0 14 H 3 -0.000021( 13) 4 -0.000104( 31) 5 0.000099( 48) 0 15 H 2 -0.000017( 14) 1 0.000065( 32) 6 -0.000126( 49) 0 16 H 1 -0.000002( 15) 2 -0.000061( 33) 3 0.000040( 50) 0 17 H 8 -0.000142( 16) 2 0.000137( 34) 3 -0.000336( 51) 0 18 B 9 -0.000140( 17) 2 -0.001126( 35) 3 0.003955( 52) 0 19 H 18 -0.000917( 18) 1 -0.002220( 36) 2 0.002192( 53) 0 20 H 18 -0.000449( 19) 19 -0.001516( 37) 1 -0.001575( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006270915 RMS 0.001838698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 20 Point Number: 270 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.74337 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454687 -0.164415 -0.187609 2 6 0 -2.339246 -0.073359 1.197875 3 6 0 -1.077065 0.007654 1.769587 4 6 0 0.064319 -0.012687 0.967117 5 6 0 -0.035334 -0.117457 -0.420143 6 6 0 -1.316557 -0.185795 -0.980723 7 1 0 -1.418529 -0.268070 -2.058173 8 6 0 1.164511 -0.195221 -1.349328 9 6 0 2.543765 -0.290399 -0.664277 10 1 0 3.264502 -0.613268 -1.436832 11 1 0 2.545857 -1.080545 0.090722 12 1 0 1.017679 -1.063677 -1.999206 13 1 0 1.037043 0.037540 1.441761 14 1 0 -0.972262 0.081566 2.845844 15 1 0 -3.225145 -0.065473 1.821546 16 1 0 -3.433683 -0.224828 -0.648851 17 1 0 1.153113 0.676560 -2.012885 18 5 0 3.142406 1.062624 -0.179813 19 1 0 3.135035 1.993811 -0.929244 20 1 0 3.651344 1.202492 0.890550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.399597 1.387992 0.000000 4 C 2.775213 2.415380 1.395396 0.000000 5 C 2.430955 2.815659 2.428121 1.394775 0.000000 6 C 1.387381 2.409320 2.767487 2.393923 1.400161 7 H 2.140882 3.389318 3.852839 3.378822 2.149198 8 C 3.801201 4.333521 3.846225 2.570925 1.519559 9 C 5.022709 5.230537 4.372978 2.980976 2.596395 10 H 5.871213 6.215720 5.432851 4.047324 3.488324 11 H 5.091385 5.109251 4.138638 2.840144 2.801976 12 H 4.018442 4.740358 4.442916 3.288243 2.120756 13 H 3.858472 3.386902 2.139582 1.083513 2.154229 14 H 3.385251 2.146730 1.083871 2.147790 3.403545 15 H 2.154089 1.083441 2.149952 3.399031 3.899072 16 H 1.083894 2.152006 3.384751 3.859064 3.407728 17 H 4.129781 4.802908 4.441647 3.246682 2.140023 18 B 5.730021 5.765154 4.766242 3.456351 3.398292 19 H 6.037628 6.226201 5.382406 4.129347 3.842900 20 H 6.349368 6.132651 4.955622 3.788042 4.129380 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.508317 2.679526 0.000000 9 C 3.874683 4.200383 1.542951 0.000000 10 H 4.623512 4.736666 2.142985 1.104784 0.000000 11 H 4.106923 4.581945 2.183039 1.092866 1.751633 12 H 2.693815 2.563508 1.094586 2.170008 2.359522 13 H 3.384928 4.286346 2.803676 2.610201 3.697488 14 H 3.851316 4.936677 4.716129 4.982144 6.064180 15 H 3.392624 4.284522 5.416673 6.285716 7.282350 16 H 2.143335 2.459452 4.651336 5.977828 6.755551 17 H 2.812167 2.740022 1.095646 2.165103 2.540365 18 B 4.699188 5.108925 2.619544 1.556840 2.098481 19 H 4.956814 5.208217 2.975113 2.374326 2.659186 20 H 5.487171 6.046580 3.626981 2.423415 2.977136 11 12 13 14 15 11 H 0.000000 12 H 2.589094 0.000000 13 H 2.313426 3.612936 0.000000 14 H 4.617182 5.361526 2.451672 0.000000 15 H 6.109876 5.796215 4.280314 2.479170 0.000000 16 H 6.085566 4.726706 4.942356 4.285483 2.484300 17 H 3.074462 1.745553 3.515167 5.336524 5.867079 18 B 2.241034 3.513662 2.848307 5.200729 6.769324 19 H 3.292283 3.869916 3.721590 5.897276 7.229065 20 H 2.659715 4.519115 2.914707 5.143674 7.054118 16 17 18 19 20 16 H 0.000000 17 H 4.869475 0.000000 18 B 6.717327 2.732488 0.000000 19 H 6.938950 2.614850 1.195328 0.000000 20 H 7.389493 3.866225 1.193423 2.050466 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7882091 1.0317760 0.8577269 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8470237941 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000012 -0.000002 Rot= 1.000000 -0.000032 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401462822 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18220478D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.61D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 4.22D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.92D-09 5.40D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.44D-12 2.52D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.43D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000041985 0.000152521 0.000096395 2 6 0.000244229 0.000499323 0.000056722 3 6 0.000362437 0.000399814 -0.000209064 4 6 0.000176734 -0.000120458 -0.000449099 5 6 -0.000089675 -0.000499564 -0.000407071 6 6 -0.000214880 -0.000319279 -0.000136779 7 1 -0.000037267 -0.000045312 -0.000008222 8 6 -0.000108723 -0.001022529 -0.000362486 9 6 -0.000672697 0.000944100 0.000120436 10 1 0.000091122 0.000313905 0.000023586 11 1 0.000122057 -0.000040327 -0.000115206 12 1 0.000027597 -0.000154486 0.000049761 13 1 0.000021749 -0.000034706 -0.000049133 14 1 0.000050237 0.000055527 -0.000021013 15 1 0.000030638 0.000071619 0.000018691 16 1 -0.000012875 0.000022796 0.000026602 17 1 -0.000038921 -0.000139857 -0.000100381 18 5 -0.000050146 0.000034888 0.001216279 19 1 -0.000867264 0.000353243 0.000589076 20 1 0.001007633 -0.000471217 -0.000339094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216279 RMS 0.000372881 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001236( 1) 3 C 2 -0.000112( 2) 1 0.001828( 20) 4 C 3 -0.001684( 3) 2 -0.002293( 21) 1 0.006195( 38) 0 5 C 4 -0.001839( 4) 3 -0.003708( 22) 2 0.003206( 39) 0 6 C 1 0.001248( 5) 2 0.002966( 23) 3 0.004251( 40) 0 7 H 6 0.000008( 6) 1 -0.000076( 24) 2 -0.000081( 41) 0 8 C 5 -0.000846( 7) 6 0.004445( 25) 1 0.000608( 42) 0 9 C 8 -0.000394( 8) 5 -0.002133( 26) 6 -0.003682( 43) 0 10 H 9 -0.000087( 9) 8 0.000078( 27) 5 0.000564( 44) 0 11 H 9 -0.000087( 10) 8 0.000288( 28) 5 0.000087( 45) 0 12 H 8 -0.000051( 11) 5 0.000049( 29) 6 -0.000288( 46) 0 13 H 4 -0.000006( 12) 5 -0.000109( 30) 6 -0.000062( 47) 0 14 H 3 -0.000020( 13) 4 -0.000103( 31) 5 0.000099( 48) 0 15 H 2 -0.000017( 14) 1 0.000064( 32) 6 -0.000127( 49) 0 16 H 1 -0.000002( 15) 2 -0.000060( 33) 3 0.000040( 50) 0 17 H 8 -0.000140( 16) 2 0.000131( 34) 3 -0.000330( 51) 0 18 B 9 -0.000140( 17) 2 -0.001105( 35) 3 0.003905( 52) 0 19 H 18 -0.000920( 18) 1 -0.002183( 36) 2 0.002156( 53) 0 20 H 18 -0.000460( 19) 19 -0.001513( 37) 1 -0.001550( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006194660 RMS 0.001819090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 20 Point Number: 271 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.78316 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454728 -0.164266 -0.187516 2 6 0 -2.339009 -0.072870 1.197929 3 6 0 -1.076713 0.008043 1.769384 4 6 0 0.064490 -0.012808 0.966680 5 6 0 -0.035423 -0.117947 -0.420538 6 6 0 -1.316767 -0.186109 -0.980856 7 1 0 -1.418961 -0.268598 -2.058269 8 6 0 1.164406 -0.196212 -1.349676 9 6 0 2.543113 -0.289478 -0.664159 10 1 0 3.265571 -0.609639 -1.436575 11 1 0 2.547277 -1.081023 0.089399 12 1 0 1.018001 -1.065462 -1.998634 13 1 0 1.037295 0.037135 1.441192 14 1 0 -0.971682 0.082211 2.845601 15 1 0 -3.224791 -0.064635 1.821762 16 1 0 -3.433833 -0.224561 -0.648544 17 1 0 1.152661 0.674949 -2.014039 18 5 0 3.142344 1.062645 -0.178536 19 1 0 3.124975 1.998054 -0.922504 20 1 0 3.663137 1.197059 0.886812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.399598 1.387984 0.000000 4 C 2.775170 2.415345 1.395390 0.000000 5 C 2.430943 2.815667 2.428151 1.394780 0.000000 6 C 1.387380 2.409338 2.767515 2.393909 1.400159 7 H 2.140891 3.389340 3.852867 3.378812 2.149194 8 C 3.801286 4.333524 3.846150 2.570790 1.519543 9 C 5.022080 5.229666 4.371932 2.979891 2.595692 10 H 5.871996 6.216113 5.432783 4.047068 3.488646 11 H 5.092856 5.110872 4.140256 2.841643 2.803193 12 H 4.018974 4.740546 4.442769 3.287910 2.120819 13 H 3.858430 3.386844 2.139530 1.083516 2.154255 14 H 3.385258 2.146732 1.083871 2.147795 3.403573 15 H 2.154094 1.083441 2.149945 3.399003 3.899080 16 H 1.083895 2.152002 3.384744 3.859022 3.407719 17 H 4.129616 4.802888 4.441752 3.246816 2.139970 18 B 5.729975 5.764485 4.765188 3.455619 3.398612 19 H 6.029007 6.216115 5.372205 4.120576 3.836345 20 H 6.358904 6.142905 4.965770 3.797423 4.137360 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 2.508456 2.679763 0.000000 9 C 3.874229 4.200238 1.542551 0.000000 10 H 4.624379 4.737895 2.143214 1.105023 0.000000 11 H 4.108181 4.582963 2.183154 1.092891 1.751212 12 H 2.694489 2.564630 1.094613 2.170010 2.361199 13 H 3.384932 4.286361 2.803490 2.608959 3.696630 14 H 3.851344 4.936705 4.716009 4.980999 6.063827 15 H 3.392636 4.284537 5.416677 6.284829 7.282760 16 H 2.143334 2.459466 4.651472 5.977319 6.756574 17 H 2.811932 2.739612 1.095644 2.164636 2.539295 18 B 4.699657 5.109903 2.620787 1.556645 2.096277 19 H 4.950054 5.203366 2.973400 2.374470 2.661597 20 H 5.495524 6.053872 3.631355 2.422758 2.969906 11 12 13 14 15 11 H 0.000000 12 H 2.588206 0.000000 13 H 2.314663 3.612270 0.000000 14 H 4.618748 5.361213 2.451609 0.000000 15 H 6.111538 5.796409 4.280254 2.479176 0.000000 16 H 6.087016 4.727439 4.942314 4.285481 2.484287 17 H 3.074548 1.745680 3.515500 5.336691 5.867064 18 B 2.240804 3.514887 2.847178 5.199218 6.768483 19 H 3.292172 3.870727 3.713579 5.886566 7.218394 20 H 2.659072 4.521233 2.923663 5.153764 7.064670 16 17 18 19 20 16 H 0.000000 17 H 4.869253 0.000000 18 B 6.717433 2.734633 0.000000 19 H 6.930587 2.613825 1.195316 0.000000 20 H 7.399007 3.871696 1.193423 2.050570 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7874838 1.0319434 0.8577856 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8543443300 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000011 -0.000002 Rot= 1.000000 -0.000033 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401534274 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17969989D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.62D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 4.21D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.92D-09 5.41D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.46D-12 2.50D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.46D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 340 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000043092 0.000152444 0.000094850 2 6 0.000240444 0.000502041 0.000054804 3 6 0.000357645 0.000397093 -0.000207782 4 6 0.000172533 -0.000127109 -0.000444538 5 6 -0.000091197 -0.000503170 -0.000401903 6 6 -0.000214178 -0.000322750 -0.000136111 7 1 -0.000037033 -0.000045492 -0.000008187 8 6 -0.000105790 -0.001005074 -0.000350677 9 6 -0.000659953 0.000936925 0.000118718 10 1 0.000090266 0.000311113 0.000024014 11 1 0.000122546 -0.000039378 -0.000114589 12 1 0.000028537 -0.000151567 0.000048903 13 1 0.000021298 -0.000034843 -0.000048752 14 1 0.000049651 0.000055433 -0.000020907 15 1 0.000030206 0.000072353 0.000018336 16 1 -0.000012896 0.000022962 0.000026313 17 1 -0.000039018 -0.000137436 -0.000098080 18 5 -0.000048151 0.000033707 0.001199848 19 1 -0.000859079 0.000347592 0.000597857 20 1 0.000997262 -0.000464844 -0.000352118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199848 RMS 0.000369446 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001230( 1) 3 C 2 -0.000104( 2) 1 0.001868( 20) 4 C 3 -0.001668( 3) 2 -0.002225( 21) 1 0.006115( 38) 0 5 C 4 -0.001830( 4) 3 -0.003652( 22) 2 0.003175( 39) 0 6 C 1 0.001238( 5) 2 0.002945( 23) 3 0.004191( 40) 0 7 H 6 0.000008( 6) 1 -0.000076( 24) 2 -0.000081( 41) 0 8 C 5 -0.000831( 7) 6 0.004411( 25) 1 0.000636( 42) 0 9 C 8 -0.000384( 8) 5 -0.002089( 26) 6 -0.003648( 43) 0 10 H 9 -0.000086( 9) 8 0.000078( 27) 5 0.000558( 44) 0 11 H 9 -0.000087( 10) 8 0.000288( 28) 5 0.000085( 45) 0 12 H 8 -0.000051( 11) 5 0.000051( 29) 6 -0.000283( 46) 0 13 H 4 -0.000007( 12) 5 -0.000108( 30) 6 -0.000062( 47) 0 14 H 3 -0.000020( 13) 4 -0.000101( 31) 5 0.000099( 48) 0 15 H 2 -0.000017( 14) 1 0.000063( 32) 6 -0.000128( 49) 0 16 H 1 -0.000002( 15) 2 -0.000060( 33) 3 0.000041( 50) 0 17 H 8 -0.000138( 16) 2 0.000126( 34) 3 -0.000324( 51) 0 18 B 9 -0.000140( 17) 2 -0.001086( 35) 3 0.003854( 52) 0 19 H 18 -0.000922( 18) 1 -0.002143( 36) 2 0.002118( 53) 0 20 H 18 -0.000470( 19) 19 -0.001507( 37) 1 -0.001523( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006115388 RMS 0.001797955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 20 Point Number: 272 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.82295 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454771 -0.164116 -0.187423 2 6 0 -2.338775 -0.072375 1.197982 3 6 0 -1.076364 0.008432 1.769180 4 6 0 0.064658 -0.012936 0.966245 5 6 0 -0.035513 -0.118444 -0.420931 6 6 0 -1.316977 -0.186428 -0.980990 7 1 0 -1.419393 -0.269132 -2.058364 8 6 0 1.164304 -0.197192 -1.350016 9 6 0 2.542469 -0.288558 -0.664043 10 1 0 3.266637 -0.606020 -1.436312 11 1 0 2.548713 -1.081492 0.088074 12 1 0 1.018335 -1.067224 -1.998069 13 1 0 1.037544 0.036725 1.440624 14 1 0 -0.971104 0.082860 2.845357 15 1 0 -3.224440 -0.063784 1.821975 16 1 0 -3.433984 -0.224292 -0.648237 17 1 0 1.152204 0.673355 -2.015174 18 5 0 3.142283 1.062664 -0.177269 19 1 0 3.114946 2.002259 -0.915620 20 1 0 3.674885 1.191666 0.882899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393277 0.000000 3 C 2.399599 1.387976 0.000000 4 C 2.775127 2.415310 1.395382 0.000000 5 C 2.430931 2.815674 2.428179 1.394784 0.000000 6 C 1.387379 2.409356 2.767544 2.393896 1.400157 7 H 2.140901 3.389361 3.852896 3.378802 2.149190 8 C 3.801371 4.333524 3.846070 2.570649 1.519526 9 C 5.021460 5.228806 4.370896 2.978818 2.595001 10 H 5.872778 6.216504 5.432714 4.046814 3.488972 11 H 5.094343 5.112509 4.141887 2.843154 2.804420 12 H 4.019517 4.740745 4.442631 3.287580 2.120883 13 H 3.858386 3.386785 2.139476 1.083518 2.154279 14 H 3.385265 2.146734 1.083871 2.147799 3.403600 15 H 2.154098 1.083441 2.149939 3.398974 3.899086 16 H 1.083895 2.151997 3.384737 3.858979 3.407709 17 H 4.129443 4.802855 4.441843 3.246939 2.139913 18 B 5.729931 5.763821 4.764142 3.454898 3.398937 19 H 6.020399 6.206004 5.361956 4.111774 3.829816 20 H 6.368392 6.153144 4.975932 3.806803 4.145287 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 2.508596 2.680004 0.000000 9 C 3.873785 4.200102 1.542156 0.000000 10 H 4.625246 4.739127 2.143453 1.105260 0.000000 11 H 4.109452 4.583993 2.183272 1.092916 1.750784 12 H 2.695169 2.565756 1.094640 2.170007 2.362867 13 H 3.384935 4.286375 2.803294 2.607725 3.695773 14 H 3.851373 4.936734 4.715882 4.979863 6.063472 15 H 3.392649 4.284553 5.416678 6.283952 7.283168 16 H 2.143333 2.459481 4.651611 5.976820 6.757596 17 H 2.811694 2.739208 1.095643 2.164178 2.538249 18 B 4.700128 5.110879 2.622017 1.556447 2.094076 19 H 4.943336 5.198587 2.971748 2.374629 2.664066 20 H 5.503808 6.061074 3.635636 2.422077 2.962613 11 12 13 14 15 11 H 0.000000 12 H 2.587326 0.000000 13 H 2.315908 3.611604 0.000000 14 H 4.620328 5.360909 2.451545 0.000000 15 H 6.113218 5.796618 4.280192 2.479182 0.000000 16 H 6.088482 4.728185 4.942271 4.285478 2.484274 17 H 3.074635 1.745803 3.515819 5.336842 5.867035 18 B 2.240567 3.516090 2.846060 5.197715 6.767646 19 H 3.292042 3.871589 3.705510 5.875785 7.207689 20 H 2.658431 4.523252 2.932662 5.163904 7.075217 16 17 18 19 20 16 H 0.000000 17 H 4.869026 0.000000 18 B 6.717541 2.736763 0.000000 19 H 6.922247 2.612922 1.195302 0.000000 20 H 7.408463 3.877033 1.193424 2.050673 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7867849 1.0321072 0.8578432 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8617059374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000010 -0.000002 Rot= 1.000000 -0.000033 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401605246 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17703721D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.62D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 5.41D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.48D-12 2.48D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.49D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000044168 0.000152276 0.000093245 2 6 0.000236424 0.000504586 0.000052853 3 6 0.000352508 0.000394130 -0.000206261 4 6 0.000168198 -0.000133726 -0.000439479 5 6 -0.000092612 -0.000506406 -0.000396249 6 6 -0.000213270 -0.000326109 -0.000135248 7 1 -0.000036763 -0.000045658 -0.000008139 8 6 -0.000102838 -0.000986726 -0.000338575 9 6 -0.000645703 0.000928595 0.000115881 10 1 0.000089236 0.000307955 0.000024209 11 1 0.000122974 -0.000038428 -0.000113953 12 1 0.000029433 -0.000148526 0.000048012 13 1 0.000020835 -0.000034953 -0.000048323 14 1 0.000049016 0.000055309 -0.000020778 15 1 0.000029744 0.000073067 0.000017964 16 1 -0.000012906 0.000023115 0.000026000 17 1 -0.000039099 -0.000134904 -0.000095709 18 5 -0.000046592 0.000032733 0.001182975 19 1 -0.000849874 0.000341533 0.000605948 20 1 0.000985458 -0.000457865 -0.000364373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182975 RMS 0.000365672 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001222( 1) 3 C 2 -0.000096( 2) 1 0.001903( 20) 4 C 3 -0.001649( 3) 2 -0.002155( 21) 1 0.006033( 38) 0 5 C 4 -0.001818( 4) 3 -0.003592( 22) 2 0.003141( 39) 0 6 C 1 0.001225( 5) 2 0.002920( 23) 3 0.004127( 40) 0 7 H 6 0.000008( 6) 1 -0.000075( 24) 2 -0.000081( 41) 0 8 C 5 -0.000815( 7) 6 0.004370( 25) 1 0.000665( 42) 0 9 C 8 -0.000373( 8) 5 -0.002042( 26) 6 -0.003611( 43) 0 10 H 9 -0.000086( 9) 8 0.000078( 27) 5 0.000552( 44) 0 11 H 9 -0.000086( 10) 8 0.000289( 28) 5 0.000083( 45) 0 12 H 8 -0.000050( 11) 5 0.000053( 29) 6 -0.000277( 46) 0 13 H 4 -0.000007( 12) 5 -0.000106( 30) 6 -0.000062( 47) 0 14 H 3 -0.000020( 13) 4 -0.000100( 31) 5 0.000099( 48) 0 15 H 2 -0.000017( 14) 1 0.000062( 32) 6 -0.000129( 49) 0 16 H 1 -0.000002( 15) 2 -0.000059( 33) 3 0.000041( 50) 0 17 H 8 -0.000135( 16) 2 0.000120( 34) 3 -0.000318( 51) 0 18 B 9 -0.000139( 17) 2 -0.001070( 35) 3 0.003802( 52) 0 19 H 18 -0.000923( 18) 1 -0.002100( 36) 2 0.002077( 53) 0 20 H 18 -0.000479( 19) 19 -0.001499( 37) 1 -0.001495( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006033161 RMS 0.001775282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt273 Step number 1 out of a maximum of 20 Point Number: 273 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.86274 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454816 -0.163965 -0.187332 2 6 0 -2.338542 -0.071873 1.198034 3 6 0 -1.076017 0.008821 1.768976 4 6 0 0.064822 -0.013072 0.965812 5 6 0 -0.035605 -0.118947 -0.421321 6 6 0 -1.317188 -0.186753 -0.981123 7 1 0 -1.419825 -0.269672 -2.058460 8 6 0 1.164204 -0.198161 -1.350346 9 6 0 2.541835 -0.287639 -0.663930 10 1 0 3.267699 -0.602411 -1.436046 11 1 0 2.550164 -1.081955 0.086747 12 1 0 1.018683 -1.068963 -1.997511 13 1 0 1.037790 0.036311 1.440057 14 1 0 -0.970529 0.083512 2.845113 15 1 0 -3.224092 -0.062917 1.822185 16 1 0 -3.434137 -0.224018 -0.647932 17 1 0 1.151743 0.671780 -2.016289 18 5 0 3.142223 1.062682 -0.176011 19 1 0 3.104950 2.006425 -0.908589 20 1 0 3.686581 1.186314 0.878814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.399600 1.387969 0.000000 4 C 2.775082 2.415273 1.395373 0.000000 5 C 2.430917 2.815679 2.428206 1.394788 0.000000 6 C 1.387379 2.409375 2.767573 2.393883 1.400154 7 H 2.140911 3.389383 3.852925 3.378793 2.149187 8 C 3.801457 4.333523 3.845985 2.570503 1.519508 9 C 5.020852 5.227958 4.369871 2.977757 2.594323 10 H 5.873559 6.216895 5.432646 4.046562 3.489301 11 H 5.095846 5.114164 4.143534 2.844677 2.805658 12 H 4.020070 4.740955 4.442501 3.287254 2.120950 13 H 3.858341 3.386724 2.139421 1.083519 2.154301 14 H 3.385273 2.146736 1.083871 2.147802 3.403625 15 H 2.154102 1.083441 2.149932 3.398944 3.899091 16 H 1.083896 2.151991 3.384729 3.858936 3.407699 17 H 4.129264 4.802810 4.441921 3.247052 2.139853 18 B 5.729890 5.763159 4.763103 3.454186 3.399267 19 H 6.011805 6.195870 5.351660 4.102942 3.823314 20 H 6.377826 6.163363 4.986102 3.816180 4.153158 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 2.508737 2.680251 0.000000 9 C 3.873351 4.199974 1.541765 0.000000 10 H 4.626112 4.740358 2.143701 1.105497 0.000000 11 H 4.110735 4.585033 2.183395 1.092942 1.750348 12 H 2.695855 2.566886 1.094667 2.169999 2.364527 13 H 3.384936 4.286388 2.803089 2.606503 3.694919 14 H 3.851402 4.936764 4.715750 4.978738 6.063117 15 H 3.392662 4.284569 5.416677 6.283087 7.283576 16 H 2.143333 2.459497 4.651752 5.976332 6.758617 17 H 2.811453 2.738808 1.095643 2.163727 2.537225 18 B 4.700600 5.111855 2.623232 1.556245 2.091881 19 H 4.936659 5.193882 2.970159 2.374803 2.666594 20 H 5.512022 6.068183 3.639822 2.421372 2.955262 11 12 13 14 15 11 H 0.000000 12 H 2.586452 0.000000 13 H 2.317163 3.610938 0.000000 14 H 4.621923 5.360613 2.451480 0.000000 15 H 6.114918 5.796839 4.280130 2.479187 0.000000 16 H 6.089964 4.728943 4.942227 4.285476 2.484261 17 H 3.074724 1.745922 3.516125 5.336978 5.866993 18 B 2.240322 3.517271 2.844952 5.196219 6.766811 19 H 3.291895 3.872502 3.697383 5.864931 7.196950 20 H 2.657792 4.525174 2.941699 5.174087 7.085756 16 17 18 19 20 16 H 0.000000 17 H 4.868794 0.000000 18 B 6.717650 2.738876 0.000000 19 H 6.913934 2.612144 1.195288 0.000000 20 H 7.417858 3.882238 1.193425 2.050777 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7861115 1.0322673 0.8578998 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8690952334 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000071 -0.000009 -0.000003 Rot= 1.000000 -0.000033 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401675659 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17427383D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.63D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.94D-09 5.42D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.50D-12 2.45D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.52D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 339 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000045203 0.000152015 0.000091578 2 6 0.000232169 0.000506949 0.000050871 3 6 0.000347024 0.000390927 -0.000204496 4 6 0.000163740 -0.000140293 -0.000433911 5 6 -0.000093904 -0.000509256 -0.000390104 6 6 -0.000212141 -0.000329344 -0.000134179 7 1 -0.000036454 -0.000045808 -0.000008076 8 6 -0.000099873 -0.000967509 -0.000326213 9 6 -0.000629957 0.000919101 0.000111889 10 1 0.000088031 0.000304430 0.000024161 11 1 0.000123337 -0.000037478 -0.000113300 12 1 0.000030281 -0.000145365 0.000047087 13 1 0.000020360 -0.000035033 -0.000047846 14 1 0.000048330 0.000055153 -0.000020626 15 1 0.000029252 0.000073761 0.000017573 16 1 -0.000012903 0.000023253 0.000025664 17 1 -0.000039167 -0.000132264 -0.000093270 18 5 -0.000045493 0.000031974 0.001165692 19 1 -0.000839650 0.000335069 0.000613294 20 1 0.000972220 -0.000450280 -0.000375788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165692 RMS 0.000361558 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001212( 1) 3 C 2 -0.000088( 2) 1 0.001935( 20) 4 C 3 -0.001629( 3) 2 -0.002083( 21) 1 0.005948( 38) 0 5 C 4 -0.001803( 4) 3 -0.003527( 22) 2 0.003107( 39) 0 6 C 1 0.001211( 5) 2 0.002890( 23) 3 0.004059( 40) 0 7 H 6 0.000008( 6) 1 -0.000075( 24) 2 -0.000082( 41) 0 8 C 5 -0.000798( 7) 6 0.004324( 25) 1 0.000695( 42) 0 9 C 8 -0.000363( 8) 5 -0.001992( 26) 6 -0.003571( 43) 0 10 H 9 -0.000085( 9) 8 0.000077( 27) 5 0.000546( 44) 0 11 H 9 -0.000086( 10) 8 0.000289( 28) 5 0.000081( 45) 0 12 H 8 -0.000049( 11) 5 0.000055( 29) 6 -0.000271( 46) 0 13 H 4 -0.000007( 12) 5 -0.000105( 30) 6 -0.000062( 47) 0 14 H 3 -0.000020( 13) 4 -0.000099( 31) 5 0.000099( 48) 0 15 H 2 -0.000016( 14) 1 0.000061( 32) 6 -0.000131( 49) 0 16 H 1 -0.000002( 15) 2 -0.000059( 33) 3 0.000041( 50) 0 17 H 8 -0.000133( 16) 2 0.000115( 34) 3 -0.000311( 51) 0 18 B 9 -0.000138( 17) 2 -0.001057( 35) 3 0.003749( 52) 0 19 H 18 -0.000923( 18) 1 -0.002054( 36) 2 0.002033( 53) 0 20 H 18 -0.000488( 19) 19 -0.001488( 37) 1 -0.001464( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005948037 RMS 0.001751065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt274 Step number 1 out of a maximum of 20 Point Number: 274 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.90253 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454861 -0.163813 -0.187241 2 6 0 -2.338312 -0.071365 1.198084 3 6 0 -1.075673 0.009211 1.768773 4 6 0 0.064984 -0.013215 0.965381 5 6 0 -0.035699 -0.119458 -0.421708 6 6 0 -1.317400 -0.187084 -0.981257 7 1 0 -1.420257 -0.270219 -2.058556 8 6 0 1.164106 -0.199120 -1.350666 9 6 0 2.541211 -0.286722 -0.663820 10 1 0 3.268755 -0.598813 -1.435779 11 1 0 2.551632 -1.082411 0.085416 12 1 0 1.019044 -1.070680 -1.996958 13 1 0 1.038032 0.035893 1.439491 14 1 0 -0.969958 0.084168 2.844869 15 1 0 -3.223747 -0.062034 1.822392 16 1 0 -3.434291 -0.223740 -0.647629 17 1 0 1.151277 0.670222 -2.017385 18 5 0 3.142164 1.062699 -0.174759 19 1 0 3.094989 2.010553 -0.901412 20 1 0 3.698221 1.181006 0.874560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393289 0.000000 3 C 2.399602 1.387962 0.000000 4 C 2.775038 2.415236 1.395363 0.000000 5 C 2.430902 2.815682 2.428231 1.394790 0.000000 6 C 1.387379 2.409394 2.767603 2.393870 1.400152 7 H 2.140922 3.389405 3.852955 3.378784 2.149185 8 C 3.801543 4.333518 3.845895 2.570351 1.519487 9 C 5.020256 5.227123 4.368859 2.976710 2.593658 10 H 5.874339 6.217286 5.432578 4.046313 3.489633 11 H 5.097366 5.115839 4.145199 2.846215 2.806909 12 H 4.020634 4.741177 4.442379 3.286931 2.121018 13 H 3.858295 3.386663 2.139366 1.083520 2.154320 14 H 3.385280 2.146738 1.083871 2.147804 3.403649 15 H 2.154105 1.083441 2.149925 3.398912 3.899094 16 H 1.083896 2.151985 3.384722 3.858891 3.407688 17 H 4.129077 4.802752 4.441986 3.247155 2.139788 18 B 5.729850 5.762501 4.762069 3.453484 3.399602 19 H 6.003228 6.185711 5.341318 4.094079 3.816840 20 H 6.387205 6.173560 4.996277 3.825549 4.160971 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.508880 2.680502 0.000000 9 C 3.872928 4.199856 1.541379 0.000000 10 H 4.626978 4.741588 2.143956 1.105732 0.000000 11 H 4.112032 4.586085 2.183521 1.092969 1.749904 12 H 2.696546 2.568018 1.094693 2.169986 2.366174 13 H 3.384937 4.286399 2.802874 2.605292 3.694071 14 H 3.851432 4.936794 4.715612 4.977626 6.062763 15 H 3.392675 4.284586 5.416673 6.282235 7.283983 16 H 2.143334 2.459514 4.651894 5.975856 6.759637 17 H 2.811210 2.738414 1.095643 2.163284 2.536223 18 B 4.701075 5.112831 2.624434 1.556041 2.089694 19 H 4.930026 5.189253 2.968635 2.374993 2.669182 20 H 5.520161 6.075199 3.643915 2.420643 2.947858 11 12 13 14 15 11 H 0.000000 12 H 2.585584 0.000000 13 H 2.318428 3.610270 0.000000 14 H 4.623536 5.360325 2.451416 0.000000 15 H 6.116639 5.797075 4.280066 2.479194 0.000000 16 H 6.091465 4.729713 4.942181 4.285474 2.484247 17 H 3.074815 1.746036 3.516418 5.337098 5.866936 18 B 2.240070 3.518431 2.843854 5.194730 6.765978 19 H 3.291730 3.873470 3.689198 5.854005 7.186178 20 H 2.657154 4.526996 2.950769 5.184310 7.096280 16 17 18 19 20 16 H 0.000000 17 H 4.868556 0.000000 18 B 6.717759 2.740974 0.000000 19 H 6.905647 2.611494 1.195272 0.000000 20 H 7.427187 3.887309 1.193427 2.050881 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7854627 1.0324237 0.8579553 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8764981181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000009 -0.000003 Rot= 1.000000 -0.000033 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401745432 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17145332D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.64D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 5.42D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.52D-12 2.43D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.54D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000046189 0.000151661 0.000089852 2 6 0.000227684 0.000509118 0.000048860 3 6 0.000341196 0.000387485 -0.000202480 4 6 0.000159172 -0.000146791 -0.000427828 5 6 -0.000095055 -0.000511703 -0.000383464 6 6 -0.000210781 -0.000332444 -0.000132897 7 1 -0.000036106 -0.000045943 -0.000007997 8 6 -0.000096900 -0.000947451 -0.000313628 9 6 -0.000612734 0.000908433 0.000106713 10 1 0.000086648 0.000300536 0.000023866 11 1 0.000123631 -0.000036530 -0.000112631 12 1 0.000031073 -0.000142087 0.000046125 13 1 0.000019874 -0.000035086 -0.000047318 14 1 0.000047595 0.000054965 -0.000020451 15 1 0.000028732 0.000074430 0.000017166 16 1 -0.000012887 0.000023376 0.000025304 17 1 -0.000039220 -0.000129518 -0.000090768 18 5 -0.000044873 0.000031437 0.001148030 19 1 -0.000828409 0.000328203 0.000619839 20 1 0.000957548 -0.000442093 -0.000386295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148030 RMS 0.000357106 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001200( 1) 3 C 2 -0.000080( 2) 1 0.001962( 20) 4 C 3 -0.001605( 3) 2 -0.002010( 21) 1 0.005860( 38) 0 5 C 4 -0.001786( 4) 3 -0.003458( 22) 2 0.003071( 39) 0 6 C 1 0.001195( 5) 2 0.002857( 23) 3 0.003986( 40) 0 7 H 6 0.000008( 6) 1 -0.000074( 24) 2 -0.000082( 41) 0 8 C 5 -0.000780( 7) 6 0.004271( 25) 1 0.000726( 42) 0 9 C 8 -0.000352( 8) 5 -0.001938( 26) 6 -0.003529( 43) 0 10 H 9 -0.000084( 9) 8 0.000076( 27) 5 0.000539( 44) 0 11 H 9 -0.000086( 10) 8 0.000289( 28) 5 0.000079( 45) 0 12 H 8 -0.000048( 11) 5 0.000057( 29) 6 -0.000265( 46) 0 13 H 4 -0.000007( 12) 5 -0.000104( 30) 6 -0.000062( 47) 0 14 H 3 -0.000020( 13) 4 -0.000097( 31) 5 0.000098( 48) 0 15 H 2 -0.000016( 14) 1 0.000060( 32) 6 -0.000132( 49) 0 16 H 1 -0.000002( 15) 2 -0.000058( 33) 3 0.000041( 50) 0 17 H 8 -0.000130( 16) 2 0.000109( 34) 3 -0.000305( 51) 0 18 B 9 -0.000137( 17) 2 -0.001046( 35) 3 0.003695( 52) 0 19 H 18 -0.000921( 18) 1 -0.002005( 36) 2 0.001987( 53) 0 20 H 18 -0.000495( 19) 19 -0.001475( 37) 1 -0.001431( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005860078 RMS 0.001725303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt275 Step number 1 out of a maximum of 20 Point Number: 275 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.94232 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454908 -0.163660 -0.187151 2 6 0 -2.338085 -0.070849 1.198132 3 6 0 -1.075331 0.009601 1.768569 4 6 0 0.065142 -0.013367 0.964951 5 6 0 -0.035796 -0.119976 -0.422092 6 6 0 -1.317612 -0.187422 -0.981390 7 1 0 -1.420689 -0.270772 -2.058651 8 6 0 1.164010 -0.200067 -1.350977 9 6 0 2.540599 -0.285807 -0.663715 10 1 0 3.269805 -0.595227 -1.435515 11 1 0 2.553120 -1.082860 0.084078 12 1 0 1.019417 -1.072374 -1.996411 13 1 0 1.038271 0.035470 1.438926 14 1 0 -0.969390 0.084828 2.844624 15 1 0 -3.223405 -0.061135 1.822597 16 1 0 -3.434446 -0.223458 -0.647326 17 1 0 1.150806 0.668681 -2.018462 18 5 0 3.142103 1.062717 -0.173515 19 1 0 3.085062 2.014641 -0.894085 20 1 0 3.709801 1.175743 0.870140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393295 0.000000 3 C 2.399603 1.387954 0.000000 4 C 2.774992 2.415197 1.395352 0.000000 5 C 2.430887 2.815684 2.428255 1.394792 0.000000 6 C 1.387380 2.409413 2.767634 2.393857 1.400149 7 H 2.140934 3.389428 3.852986 3.378776 2.149185 8 C 3.801629 4.333511 3.845800 2.570193 1.519465 9 C 5.019674 5.226302 4.367862 2.975679 2.593008 10 H 5.875118 6.217676 5.432511 4.046068 3.489969 11 H 5.098906 5.117534 4.146882 2.847768 2.808173 12 H 4.021209 4.741411 4.442265 3.286610 2.121089 13 H 3.858248 3.386600 2.139310 1.083520 2.154338 14 H 3.385288 2.146741 1.083871 2.147805 3.403671 15 H 2.154109 1.083441 2.149918 3.398879 3.899095 16 H 1.083897 2.151980 3.384715 3.858846 3.407677 17 H 4.128883 4.802681 4.442036 3.247247 2.139720 18 B 5.729810 5.761844 4.761039 3.452789 3.399941 19 H 5.994667 6.175530 5.330928 4.085187 3.810397 20 H 6.396523 6.183728 5.006451 3.834907 4.168723 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509024 2.680759 0.000000 9 C 3.872518 4.199747 1.540999 0.000000 10 H 4.627843 4.742816 2.144218 1.105964 0.000000 11 H 4.113344 4.587148 2.183651 1.092997 1.749453 12 H 2.697242 2.569155 1.094720 2.169968 2.367809 13 H 3.384937 4.286410 2.802650 2.604094 3.693228 14 H 3.851463 4.936824 4.715467 4.976528 6.062412 15 H 3.392689 4.284603 5.416667 6.281399 7.284389 16 H 2.143335 2.459532 4.652039 5.975393 6.760654 17 H 2.810964 2.738024 1.095644 2.162849 2.535241 18 B 4.701550 5.113806 2.625623 1.555834 2.087517 19 H 4.923439 5.184701 2.967175 2.375200 2.671832 20 H 5.528225 6.082118 3.647913 2.419891 2.940404 11 12 13 14 15 11 H 0.000000 12 H 2.584722 0.000000 13 H 2.319707 3.609600 0.000000 14 H 4.625168 5.360046 2.451352 0.000000 15 H 6.118383 5.797325 4.280002 2.479200 0.000000 16 H 6.092985 4.730496 4.942134 4.285471 2.484232 17 H 3.074907 1.746146 3.516697 5.337202 5.866864 18 B 2.239811 3.519569 2.842765 5.193246 6.765146 19 H 3.291546 3.874491 3.680954 5.843005 7.175373 20 H 2.656518 4.528721 2.959868 5.194566 7.106785 16 17 18 19 20 16 H 0.000000 17 H 4.868312 0.000000 18 B 6.717868 2.743057 0.000000 19 H 6.897389 2.610973 1.195256 0.000000 20 H 7.436447 3.892248 1.193428 2.050986 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7848373 1.0325765 0.8580096 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8838997541 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000008 -0.000003 Rot= 1.000000 -0.000033 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401814486 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16860832D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.65D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 5.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.55D-12 2.41D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.57D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000047116 0.000151214 0.000088067 2 6 0.000222973 0.000511084 0.000046824 3 6 0.000335025 0.000383804 -0.000200206 4 6 0.000154508 -0.000153199 -0.000421220 5 6 -0.000096048 -0.000513728 -0.000376325 6 6 -0.000209175 -0.000335395 -0.000131391 7 1 -0.000035716 -0.000046061 -0.000007902 8 6 -0.000093927 -0.000926581 -0.000300860 9 6 -0.000594057 0.000896588 0.000100325 10 1 0.000085089 0.000296274 0.000023317 11 1 0.000123849 -0.000035587 -0.000111948 12 1 0.000031804 -0.000138696 0.000045128 13 1 0.000019379 -0.000035109 -0.000046739 14 1 0.000046810 0.000054744 -0.000020250 15 1 0.000028181 0.000075073 0.000016740 16 1 -0.000012857 0.000023484 0.000024919 17 1 -0.000039258 -0.000126668 -0.000088204 18 5 -0.000044753 0.000031128 0.001130019 19 1 -0.000816157 0.000320940 0.000625529 20 1 0.000941446 -0.000433308 -0.000395822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130019 RMS 0.000352318 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001187( 1) 3 C 2 -0.000072( 2) 1 0.001985( 20) 4 C 3 -0.001580( 3) 2 -0.001936( 21) 1 0.005769( 38) 0 5 C 4 -0.001765( 4) 3 -0.003385( 22) 2 0.003033( 39) 0 6 C 1 0.001177( 5) 2 0.002819( 23) 3 0.003909( 40) 0 7 H 6 0.000008( 6) 1 -0.000073( 24) 2 -0.000082( 41) 0 8 C 5 -0.000761( 7) 6 0.004211( 25) 1 0.000758( 42) 0 9 C 8 -0.000342( 8) 5 -0.001881( 26) 6 -0.003484( 43) 0 10 H 9 -0.000083( 9) 8 0.000074( 27) 5 0.000531( 44) 0 11 H 9 -0.000085( 10) 8 0.000289( 28) 5 0.000077( 45) 0 12 H 8 -0.000047( 11) 5 0.000059( 29) 6 -0.000259( 46) 0 13 H 4 -0.000007( 12) 5 -0.000102( 30) 6 -0.000063( 47) 0 14 H 3 -0.000020( 13) 4 -0.000096( 31) 5 0.000098( 48) 0 15 H 2 -0.000016( 14) 1 0.000058( 32) 6 -0.000133( 49) 0 16 H 1 -0.000001( 15) 2 -0.000057( 33) 3 0.000042( 50) 0 17 H 8 -0.000127( 16) 2 0.000103( 34) 3 -0.000298( 51) 0 18 B 9 -0.000135( 17) 2 -0.001039( 35) 3 0.003640( 52) 0 19 H 18 -0.000919( 18) 1 -0.001953( 36) 2 0.001939( 53) 0 20 H 18 -0.000501( 19) 19 -0.001459( 37) 1 -0.001397( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005769354 RMS 0.001697998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt276 Step number 1 out of a maximum of 20 Point Number: 276 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 10.98211 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454957 -0.163505 -0.187062 2 6 0 -2.337859 -0.070326 1.198179 3 6 0 -1.074992 0.009991 1.768366 4 6 0 0.065298 -0.013527 0.964524 5 6 0 -0.035894 -0.120503 -0.422473 6 6 0 -1.317825 -0.187766 -0.981524 7 1 0 -1.421121 -0.271334 -2.058747 8 6 0 1.163916 -0.201005 -1.351278 9 6 0 2.540000 -0.284894 -0.663615 10 1 0 3.270847 -0.591652 -1.435256 11 1 0 2.554626 -1.083303 0.082733 12 1 0 1.019804 -1.074047 -1.995871 13 1 0 1.038506 0.035041 1.438361 14 1 0 -0.968825 0.085493 2.844379 15 1 0 -3.223066 -0.060217 1.822798 16 1 0 -3.434603 -0.223171 -0.647025 17 1 0 1.150329 0.667158 -2.019520 18 5 0 3.142042 1.062734 -0.172275 19 1 0 3.075173 2.018689 -0.886609 20 1 0 3.721316 1.170527 0.865558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393301 0.000000 3 C 2.399605 1.387947 0.000000 4 C 2.774946 2.415157 1.395340 0.000000 5 C 2.430871 2.815683 2.428277 1.394792 0.000000 6 C 1.387381 2.409433 2.767665 2.393844 1.400146 7 H 2.140946 3.389451 3.853017 3.378768 2.149185 8 C 3.801716 4.333502 3.845700 2.570029 1.519442 9 C 5.019107 5.225497 4.366881 2.974665 2.592374 10 H 5.875894 6.218066 5.432447 4.045828 3.490308 11 H 5.100465 5.119253 4.148587 2.849339 2.809451 12 H 4.021795 4.741657 4.442160 3.286293 2.121161 13 H 3.858200 3.386536 2.139253 1.083520 2.154353 14 H 3.385296 2.146744 1.083871 2.147806 3.403692 15 H 2.154112 1.083440 2.149911 3.398845 3.899095 16 H 1.083897 2.151973 3.384708 3.858801 3.407666 17 H 4.128679 4.802596 4.442072 3.247329 2.139648 18 B 5.729772 5.761188 4.760014 3.452102 3.400284 19 H 5.986123 6.165325 5.320491 4.076266 3.803985 20 H 6.405779 6.193864 5.016620 3.844249 4.176411 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509170 2.681021 0.000000 9 C 3.872120 4.199649 1.540625 0.000000 10 H 4.628705 4.744039 2.144485 1.106195 0.000000 11 H 4.114670 4.588224 2.183784 1.093026 1.748995 12 H 2.697944 2.570294 1.094747 2.169945 2.369428 13 H 3.384935 4.286420 2.802416 2.602911 3.692393 14 H 3.851494 4.936856 4.715316 4.975446 6.062064 15 H 3.392703 4.284620 5.416659 6.280578 7.284796 16 H 2.143336 2.459550 4.652186 5.974944 6.761667 17 H 2.810715 2.737638 1.095646 2.162422 2.534278 18 B 4.702027 5.114780 2.626798 1.555626 2.085354 19 H 4.916898 5.180228 2.965781 2.375423 2.674543 20 H 5.536210 6.088939 3.651816 2.419118 2.932906 11 12 13 14 15 11 H 0.000000 12 H 2.583866 0.000000 13 H 2.321000 3.608930 0.000000 14 H 4.626822 5.359776 2.451287 0.000000 15 H 6.120152 5.797588 4.279937 2.479206 0.000000 16 H 6.094525 4.731290 4.942086 4.285469 2.484217 17 H 3.075002 1.746251 3.516962 5.337290 5.866777 18 B 2.239544 3.520686 2.841684 5.191766 6.764314 19 H 3.291344 3.875567 3.672650 5.831933 7.164534 20 H 2.655885 4.530348 2.968990 5.204849 7.117267 16 17 18 19 20 16 H 0.000000 17 H 4.868062 0.000000 18 B 6.717976 2.745126 0.000000 19 H 6.889159 2.610583 1.195238 0.000000 20 H 7.445635 3.897054 1.193430 2.051090 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7842343 1.0327258 0.8580628 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8912845435 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000007 -0.000003 Rot= 1.000000 -0.000034 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401882739 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16576259D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.65D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.96D-09 5.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.57D-12 2.38D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.60D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000047972 0.000150674 0.000086223 2 6 0.000218042 0.000512833 0.000044766 3 6 0.000328517 0.000379887 -0.000197671 4 6 0.000149761 -0.000159497 -0.000414082 5 6 -0.000096866 -0.000515316 -0.000368687 6 6 -0.000207310 -0.000338185 -0.000129653 7 1 -0.000035283 -0.000046161 -0.000007790 8 6 -0.000090960 -0.000904932 -0.000287951 9 6 -0.000573958 0.000883564 0.000092700 10 1 0.000083354 0.000291643 0.000022510 11 1 0.000123985 -0.000034649 -0.000111251 12 1 0.000032468 -0.000135195 0.000044092 13 1 0.000018876 -0.000035102 -0.000046106 14 1 0.000045975 0.000054489 -0.000020025 15 1 0.000027603 0.000075687 0.000016298 16 1 -0.000012810 0.000023575 0.000024509 17 1 -0.000039282 -0.000123717 -0.000085583 18 5 -0.000045154 0.000031049 0.001111688 19 1 -0.000802898 0.000313285 0.000630310 20 1 0.000923916 -0.000423933 -0.000404297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111688 RMS 0.000347198 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001171( 1) 3 C 2 -0.000064( 2) 1 0.002002( 20) 4 C 3 -0.001551( 3) 2 -0.001860( 21) 1 0.005676( 38) 0 5 C 4 -0.001742( 4) 3 -0.003307( 22) 2 0.002994( 39) 0 6 C 1 0.001157( 5) 2 0.002777( 23) 3 0.003828( 40) 0 7 H 6 0.000008( 6) 1 -0.000072( 24) 2 -0.000082( 41) 0 8 C 5 -0.000742( 7) 6 0.004145( 25) 1 0.000790( 42) 0 9 C 8 -0.000331( 8) 5 -0.001820( 26) 6 -0.003436( 43) 0 10 H 9 -0.000082( 9) 8 0.000072( 27) 5 0.000522( 44) 0 11 H 9 -0.000085( 10) 8 0.000289( 28) 5 0.000075( 45) 0 12 H 8 -0.000047( 11) 5 0.000060( 29) 6 -0.000252( 46) 0 13 H 4 -0.000007( 12) 5 -0.000100( 30) 6 -0.000063( 47) 0 14 H 3 -0.000019( 13) 4 -0.000094( 31) 5 0.000097( 48) 0 15 H 2 -0.000016( 14) 1 0.000057( 32) 6 -0.000134( 49) 0 16 H 1 -0.000001( 15) 2 -0.000057( 33) 3 0.000042( 50) 0 17 H 8 -0.000125( 16) 2 0.000097( 34) 3 -0.000291( 51) 0 18 B 9 -0.000133( 17) 2 -0.001034( 35) 3 0.003585( 52) 0 19 H 18 -0.000915( 18) 1 -0.001899( 36) 2 0.001889( 53) 0 20 H 18 -0.000506( 19) 19 -0.001441( 37) 1 -0.001361( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005675947 RMS 0.001669161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt277 Step number 1 out of a maximum of 20 Point Number: 277 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.02190 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455007 -0.163350 -0.186973 2 6 0 -2.337636 -0.069793 1.198224 3 6 0 -1.074655 0.010383 1.768163 4 6 0 0.065450 -0.013695 0.964099 5 6 0 -0.035995 -0.121037 -0.422851 6 6 0 -1.318039 -0.188118 -0.981657 7 1 0 -1.421553 -0.271904 -2.058842 8 6 0 1.163824 -0.201931 -1.351570 9 6 0 2.539414 -0.283983 -0.663523 10 1 0 3.271881 -0.588090 -1.435004 11 1 0 2.556154 -1.083740 0.081380 12 1 0 1.020203 -1.075697 -1.995336 13 1 0 1.038738 0.034607 1.437797 14 1 0 -0.968263 0.086164 2.844134 15 1 0 -3.222730 -0.059279 1.822997 16 1 0 -3.434761 -0.222880 -0.646726 17 1 0 1.149845 0.665652 -2.020560 18 5 0 3.141980 1.062751 -0.171041 19 1 0 3.065320 2.022696 -0.878982 20 1 0 3.732761 1.165360 0.860816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393306 0.000000 3 C 2.399607 1.387940 0.000000 4 C 2.774900 2.415116 1.395327 0.000000 5 C 2.430854 2.815682 2.428297 1.394792 0.000000 6 C 1.387383 2.409452 2.767697 2.393832 1.400144 7 H 2.140959 3.389475 3.853050 3.378761 2.149186 8 C 3.801804 4.333489 3.845594 2.569860 1.519417 9 C 5.018555 5.224710 4.365918 2.973669 2.591757 10 H 5.876668 6.218456 5.432386 4.045593 3.490649 11 H 5.102046 5.120997 4.150315 2.850929 2.810744 12 H 4.022392 4.741914 4.442062 3.285978 2.121235 13 H 3.858150 3.386472 2.139195 1.083519 2.154365 14 H 3.385304 2.146747 1.083871 2.147806 3.403712 15 H 2.154115 1.083440 2.149903 3.398810 3.899093 16 H 1.083897 2.151967 3.384701 3.858755 3.407654 17 H 4.128468 4.802497 4.442094 3.247401 2.139572 18 B 5.729733 5.760532 4.758991 3.451422 3.400630 19 H 5.977598 6.155098 5.310006 4.067315 3.797605 20 H 6.414967 6.203963 5.026778 3.853570 4.184034 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509317 2.681287 0.000000 9 C 3.871737 4.199562 1.540257 0.000000 10 H 4.629564 4.745258 2.144758 1.106423 0.000000 11 H 4.116013 4.589312 2.183922 1.093056 1.748529 12 H 2.698651 2.571437 1.094773 2.169917 2.371031 13 H 3.384932 4.286429 2.802172 2.601745 3.691567 14 H 3.851526 4.936888 4.715160 4.974381 6.061721 15 H 3.392717 4.284638 5.416648 6.279775 7.285203 16 H 2.143338 2.459570 4.652335 5.974511 6.762677 17 H 2.810462 2.737256 1.095648 2.162003 2.533334 18 B 4.702504 5.115753 2.627960 1.555416 2.083207 19 H 4.910405 5.175837 2.964455 2.375662 2.677318 20 H 5.544113 6.095661 3.655623 2.418323 2.925370 11 12 13 14 15 11 H 0.000000 12 H 2.583013 0.000000 13 H 2.322309 3.608258 0.000000 14 H 4.628499 5.359514 2.451223 0.000000 15 H 6.121948 5.797866 4.279871 2.479212 0.000000 16 H 6.096087 4.732098 4.942037 4.285467 2.484201 17 H 3.075098 1.746351 3.517214 5.337362 5.866674 18 B 2.239270 3.521782 2.840610 5.190289 6.763480 19 H 3.291123 3.876698 3.664287 5.820785 7.153662 20 H 2.655255 4.531877 2.978131 5.215155 7.127719 16 17 18 19 20 16 H 0.000000 17 H 4.867805 0.000000 18 B 6.718083 2.747181 0.000000 19 H 6.880960 2.610328 1.195220 0.000000 20 H 7.454747 3.901729 1.193432 2.051195 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7836525 1.0328715 0.8581148 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8986361011 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 -0.000006 -0.000003 Rot= 1.000000 -0.000034 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.401950107 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16293310D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.66D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.97D-09 5.40D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.59D-12 2.36D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.63D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000048748 0.000150040 0.000084323 2 6 0.000212896 0.000514353 0.000042690 3 6 0.000321677 0.000375736 -0.000194868 4 6 0.000144947 -0.000165662 -0.000406408 5 6 -0.000097490 -0.000516447 -0.000360548 6 6 -0.000205173 -0.000340798 -0.000127674 7 1 -0.000034806 -0.000046243 -0.000007659 8 6 -0.000088005 -0.000882538 -0.000274948 9 6 -0.000552472 0.000869360 0.000083818 10 1 0.000081444 0.000286646 0.000021442 11 1 0.000124033 -0.000033718 -0.000110542 12 1 0.000033059 -0.000131588 0.000043017 13 1 0.000018367 -0.000035067 -0.000045419 14 1 0.000045089 0.000054200 -0.000019775 15 1 0.000026996 0.000076269 0.000015838 16 1 -0.000012747 0.000023650 0.000024074 17 1 -0.000039291 -0.000120668 -0.000082907 18 5 -0.000046097 0.000031205 0.001093068 19 1 -0.000788642 0.000305248 0.000634126 20 1 0.000904964 -0.000413977 -0.000411648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093068 RMS 0.000341751 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001153( 1) 3 C 2 -0.000056( 2) 1 0.002014( 20) 4 C 3 -0.001521( 3) 2 -0.001784( 21) 1 0.005580( 38) 0 5 C 4 -0.001716( 4) 3 -0.003225( 22) 2 0.002954( 39) 0 6 C 1 0.001135( 5) 2 0.002730( 23) 3 0.003742( 40) 0 7 H 6 0.000007( 6) 1 -0.000071( 24) 2 -0.000082( 41) 0 8 C 5 -0.000721( 7) 6 0.004071( 25) 1 0.000824( 42) 0 9 C 8 -0.000320( 8) 5 -0.001756( 26) 6 -0.003386( 43) 0 10 H 9 -0.000080( 9) 8 0.000069( 27) 5 0.000513( 44) 0 11 H 9 -0.000085( 10) 8 0.000288( 28) 5 0.000073( 45) 0 12 H 8 -0.000046( 11) 5 0.000061( 29) 6 -0.000245( 46) 0 13 H 4 -0.000008( 12) 5 -0.000099( 30) 6 -0.000062( 47) 0 14 H 3 -0.000019( 13) 4 -0.000092( 31) 5 0.000097( 48) 0 15 H 2 -0.000015( 14) 1 0.000056( 32) 6 -0.000135( 49) 0 16 H 1 -0.000001( 15) 2 -0.000056( 33) 3 0.000042( 50) 0 17 H 8 -0.000122( 16) 2 0.000091( 34) 3 -0.000284( 51) 0 18 B 9 -0.000130( 17) 2 -0.001032( 35) 3 0.003529( 52) 0 19 H 18 -0.000910( 18) 1 -0.001841( 36) 2 0.001836( 53) 0 20 H 18 -0.000510( 19) 19 -0.001420( 37) 1 -0.001323( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005579948 RMS 0.001638807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004952 Current lowest Hessian eigenvalue = 0.0000001472 Pt278 Step number 1 out of a maximum of 20 Point Number: 278 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.06169 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455059 -0.163192 -0.186886 2 6 0 -2.337414 -0.069252 1.198268 3 6 0 -1.074320 0.010776 1.767959 4 6 0 0.065600 -0.013872 0.963676 5 6 0 -0.036097 -0.121581 -0.423226 6 6 0 -1.318254 -0.188478 -0.981790 7 1 0 -1.421985 -0.272484 -2.058937 8 6 0 1.163733 -0.202848 -1.351853 9 6 0 2.538843 -0.283075 -0.663440 10 1 0 3.272905 -0.584540 -1.434764 11 1 0 2.557704 -1.084173 0.080015 12 1 0 1.020615 -1.077326 -1.994807 13 1 0 1.038967 0.034168 1.437234 14 1 0 -0.967705 0.086840 2.843889 15 1 0 -3.222396 -0.058321 1.823193 16 1 0 -3.434920 -0.222583 -0.646427 17 1 0 1.149355 0.664163 -2.021580 18 5 0 3.141915 1.062769 -0.169810 19 1 0 3.055506 2.026661 -0.871201 20 1 0 3.744130 1.160245 0.855920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.399609 1.387933 0.000000 4 C 2.774853 2.415073 1.395313 0.000000 5 C 2.430836 2.815678 2.428316 1.394790 0.000000 6 C 1.387385 2.409473 2.767730 2.393820 1.400141 7 H 2.140972 3.389499 3.853083 3.378754 2.149188 8 C 3.801891 4.333474 3.845484 2.569685 1.519390 9 C 5.018021 5.223941 4.364974 2.972693 2.591158 10 H 5.877440 6.218848 5.432330 4.045365 3.490994 11 H 5.103649 5.122767 4.152068 2.852540 2.812053 12 H 4.023000 4.742183 4.441974 3.285667 2.121310 13 H 3.858100 3.386407 2.139138 1.083517 2.154375 14 H 3.385312 2.146751 1.083871 2.147804 3.403729 15 H 2.154117 1.083440 2.149896 3.398774 3.899090 16 H 1.083898 2.151960 3.384694 3.858709 3.407641 17 H 4.128246 4.802383 4.442100 3.247462 2.139492 18 B 5.729693 5.759875 4.757970 3.450747 3.400980 19 H 5.969093 6.144847 5.299475 4.058336 3.791258 20 H 6.424085 6.214020 5.036919 3.862867 4.191587 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509464 2.681559 0.000000 9 C 3.871368 4.199486 1.539895 0.000000 10 H 4.630420 4.746469 2.145034 1.106648 0.000000 11 H 4.117372 4.590412 2.184064 1.093087 1.748056 12 H 2.699363 2.572582 1.094799 2.169882 2.372614 13 H 3.384929 4.286436 2.801919 2.600596 3.690752 14 H 3.851559 4.936921 4.714997 4.973336 6.061385 15 H 3.392732 4.284656 5.416635 6.278991 7.285611 16 H 2.143341 2.459590 4.652486 5.974094 6.763683 17 H 2.810205 2.736876 1.095650 2.161593 2.532406 18 B 4.702981 5.116726 2.629109 1.555204 2.081080 19 H 4.903962 5.171529 2.963198 2.375918 2.680156 20 H 5.551933 6.102282 3.659334 2.417507 2.917800 11 12 13 14 15 11 H 0.000000 12 H 2.582165 0.000000 13 H 2.323637 3.607584 0.000000 14 H 4.630203 5.359261 2.451160 0.000000 15 H 6.123773 5.798158 4.279805 2.479219 0.000000 16 H 6.097672 4.732917 4.941987 4.285464 2.484185 17 H 3.075196 1.746446 3.517453 5.337418 5.866555 18 B 2.238989 3.522858 2.839542 5.188814 6.762644 19 H 3.290883 3.877887 3.655863 5.809563 7.142756 20 H 2.654627 4.533310 2.987286 5.225476 7.138137 16 17 18 19 20 16 H 0.000000 17 H 4.867540 0.000000 18 B 6.718188 2.749224 0.000000 19 H 6.872791 2.610208 1.195201 0.000000 20 H 7.463780 3.906272 1.193434 2.051299 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7830904 1.0330137 0.8581655 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9059372256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000069 -0.000005 -0.000003 Rot= 1.000000 -0.000034 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402016506 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16013200D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.67D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.98D-09 5.39D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.62D-12 2.33D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.67D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000049431 0.000149312 0.000082368 2 6 0.000207545 0.000515630 0.000040600 3 6 0.000314512 0.000371353 -0.000191793 4 6 0.000140082 -0.000171672 -0.000398195 5 6 -0.000097900 -0.000517105 -0.000351911 6 6 -0.000202748 -0.000343219 -0.000125446 7 1 -0.000034283 -0.000046306 -0.000007511 8 6 -0.000085067 -0.000859436 -0.000261900 9 6 -0.000529645 0.000853983 0.000073666 10 1 0.000079364 0.000281286 0.000020112 11 1 0.000123987 -0.000032795 -0.000109820 12 1 0.000033571 -0.000127881 0.000041902 13 1 0.000017852 -0.000035004 -0.000044676 14 1 0.000044153 0.000053875 -0.000019498 15 1 0.000026361 0.000076816 0.000015362 16 1 -0.000012666 0.000023708 0.000023614 17 1 -0.000039285 -0.000117525 -0.000080183 18 5 -0.000047606 0.000031594 0.001074188 19 1 -0.000773400 0.000296836 0.000636926 20 1 0.000884603 -0.000403451 -0.000417806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074188 RMS 0.000335983 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001133( 1) 3 C 2 -0.000048( 2) 1 0.002019( 20) 4 C 3 -0.001487( 3) 2 -0.001707( 21) 1 0.005481( 38) 0 5 C 4 -0.001687( 4) 3 -0.003139( 22) 2 0.002912( 39) 0 6 C 1 0.001111( 5) 2 0.002678( 23) 3 0.003653( 40) 0 7 H 6 0.000007( 6) 1 -0.000070( 24) 2 -0.000083( 41) 0 8 C 5 -0.000700( 7) 6 0.003991( 25) 1 0.000858( 42) 0 9 C 8 -0.000310( 8) 5 -0.001689( 26) 6 -0.003333( 43) 0 10 H 9 -0.000078( 9) 8 0.000066( 27) 5 0.000504( 44) 0 11 H 9 -0.000084( 10) 8 0.000288( 28) 5 0.000071( 45) 0 12 H 8 -0.000045( 11) 5 0.000062( 29) 6 -0.000238( 46) 0 13 H 4 -0.000008( 12) 5 -0.000097( 30) 6 -0.000062( 47) 0 14 H 3 -0.000019( 13) 4 -0.000090( 31) 5 0.000096( 48) 0 15 H 2 -0.000015( 14) 1 0.000054( 32) 6 -0.000136( 49) 0 16 H 1 -0.000001( 15) 2 -0.000055( 33) 3 0.000042( 50) 0 17 H 8 -0.000119( 16) 2 0.000085( 34) 3 -0.000276( 51) 0 18 B 9 -0.000128( 17) 2 -0.001034( 35) 3 0.003473( 52) 0 19 H 18 -0.000903( 18) 1 -0.001781( 36) 2 0.001781( 53) 0 20 H 18 -0.000513( 19) 19 -0.001397( 37) 1 -0.001283( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005481453 RMS 0.001606959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt279 Step number 1 out of a maximum of 20 Point Number: 279 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.10148 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455112 -0.163033 -0.186799 2 6 0 -2.337196 -0.068700 1.198311 3 6 0 -1.073988 0.011170 1.767756 4 6 0 0.065747 -0.014059 0.963255 5 6 0 -0.036202 -0.122133 -0.423597 6 6 0 -1.318469 -0.188846 -0.981923 7 1 0 -1.422418 -0.273073 -2.059032 8 6 0 1.163644 -0.203754 -1.352126 9 6 0 2.538288 -0.282168 -0.663366 10 1 0 3.273918 -0.581003 -1.434538 11 1 0 2.559278 -1.084601 0.078638 12 1 0 1.021040 -1.078933 -1.994284 13 1 0 1.039193 0.033722 1.436672 14 1 0 -0.967149 0.087523 2.843644 15 1 0 -3.222065 -0.057341 1.823386 16 1 0 -3.435081 -0.222282 -0.646130 17 1 0 1.148856 0.662691 -2.022582 18 5 0 3.141846 1.062787 -0.168581 19 1 0 3.045732 2.030585 -0.863267 20 1 0 3.755417 1.155183 0.850872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.399612 1.387927 0.000000 4 C 2.774806 2.415030 1.395298 0.000000 5 C 2.430817 2.815673 2.428333 1.394788 0.000000 6 C 1.387388 2.409493 2.767763 2.393809 1.400138 7 H 2.140986 3.389523 3.853116 3.378748 2.149191 8 C 3.801979 4.333457 3.845368 2.569504 1.519361 9 C 5.017505 5.223194 4.364052 2.971740 2.590579 10 H 5.878209 6.219240 5.432279 4.045146 3.491340 11 H 5.105277 5.124566 4.153849 2.854173 2.813379 12 H 4.023618 4.742465 4.441893 3.285358 2.121386 13 H 3.858049 3.386342 2.139080 1.083515 2.154383 14 H 3.385320 2.146754 1.083872 2.147802 3.403745 15 H 2.154120 1.083440 2.149889 3.398736 3.899084 16 H 1.083898 2.151953 3.384687 3.858662 3.407629 17 H 4.128015 4.802254 4.442092 3.247513 2.139408 18 B 5.729652 5.759215 4.756949 3.450078 3.401332 19 H 5.960608 6.134575 5.288895 4.049328 3.784946 20 H 6.433127 6.224029 5.047039 3.872134 4.199069 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509613 2.681835 0.000000 9 C 3.871016 4.199423 1.539540 0.000000 10 H 4.631271 4.747671 2.145312 1.106870 0.000000 11 H 4.118749 4.591526 2.184209 1.093119 1.747576 12 H 2.700080 2.573730 1.094825 2.169843 2.374176 13 H 3.384924 4.286443 2.801656 2.599468 3.689950 14 H 3.851592 4.936955 4.714828 4.972311 6.061058 15 H 3.392747 4.284675 5.416619 6.278229 7.286021 16 H 2.143344 2.459611 4.652639 5.973694 6.764684 17 H 2.809943 2.736500 1.095654 2.161191 2.531494 18 B 4.703458 5.117698 2.630245 1.554992 2.078975 19 H 4.897570 5.167306 2.962010 2.376191 2.683060 20 H 5.559665 6.108799 3.662949 2.416672 2.910204 11 12 13 14 15 11 H 0.000000 12 H 2.581321 0.000000 13 H 2.324986 3.606908 0.000000 14 H 4.631935 5.359016 2.451097 0.000000 15 H 6.125630 5.798465 4.279739 2.479225 0.000000 16 H 6.099281 4.733749 4.941936 4.285462 2.484168 17 H 3.075296 1.746537 3.517679 5.337457 5.866419 18 B 2.238699 3.523915 2.838478 5.187338 6.761804 19 H 3.290623 3.879133 3.647379 5.798265 7.131817 20 H 2.654002 4.534645 2.996449 5.235806 7.148515 16 17 18 19 20 16 H 0.000000 17 H 4.867266 0.000000 18 B 6.718291 2.751256 0.000000 19 H 6.864655 2.610226 1.195182 0.000000 20 H 7.472730 3.910684 1.193437 2.051403 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7825465 1.0331526 0.8582150 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9131698643 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000069 -0.000005 -0.000003 Rot= 1.000000 -0.000034 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402081853 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15736788D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.68D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.99D-09 5.37D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.64D-12 2.31D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.70D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050007 0.000148489 0.000080361 2 6 0.000201997 0.000516651 0.000038500 3 6 0.000307030 0.000366742 -0.000188442 4 6 0.000135183 -0.000177504 -0.000389439 5 6 -0.000098075 -0.000517271 -0.000342778 6 6 -0.000200021 -0.000345434 -0.000122959 7 1 -0.000033712 -0.000046347 -0.000007343 8 6 -0.000082152 -0.000835665 -0.000248861 9 6 -0.000505529 0.000837441 0.000062232 10 1 0.000077117 0.000275567 0.000018522 11 1 0.000123838 -0.000031879 -0.000109086 12 1 0.000033999 -0.000124077 0.000040744 13 1 0.000017333 -0.000034914 -0.000043875 14 1 0.000043168 0.000053514 -0.000019194 15 1 0.000025700 0.000077324 0.000014870 16 1 -0.000012565 0.000023747 0.000023127 17 1 -0.000039263 -0.000114290 -0.000077413 18 5 -0.000049707 0.000032217 0.001055081 19 1 -0.000757184 0.000288059 0.000638657 20 1 0.000862850 -0.000392370 -0.000422703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055081 RMS 0.000329903 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001111( 1) 3 C 2 -0.000040( 2) 1 0.002019( 20) 4 C 3 -0.001452( 3) 2 -0.001630( 21) 1 0.005381( 38) 0 5 C 4 -0.001654( 4) 3 -0.003049( 22) 2 0.002869( 39) 0 6 C 1 0.001085( 5) 2 0.002622( 23) 3 0.003560( 40) 0 7 H 6 0.000007( 6) 1 -0.000069( 24) 2 -0.000083( 41) 0 8 C 5 -0.000678( 7) 6 0.003904( 25) 1 0.000892( 42) 0 9 C 8 -0.000299( 8) 5 -0.001620( 26) 6 -0.003278( 43) 0 10 H 9 -0.000076( 9) 8 0.000062( 27) 5 0.000493( 44) 0 11 H 9 -0.000084( 10) 8 0.000287( 28) 5 0.000069( 45) 0 12 H 8 -0.000044( 11) 5 0.000063( 29) 6 -0.000231( 46) 0 13 H 4 -0.000008( 12) 5 -0.000095( 30) 6 -0.000062( 47) 0 14 H 3 -0.000019( 13) 4 -0.000088( 31) 5 0.000096( 48) 0 15 H 2 -0.000015( 14) 1 0.000053( 32) 6 -0.000137( 49) 0 16 H 1 -0.000001( 15) 2 -0.000054( 33) 3 0.000042( 50) 0 17 H 8 -0.000116( 16) 2 0.000079( 34) 3 -0.000269( 51) 0 18 B 9 -0.000124( 17) 2 -0.001040( 35) 3 0.003417( 52) 0 19 H 18 -0.000895( 18) 1 -0.001718( 36) 2 0.001725( 53) 0 20 H 18 -0.000514( 19) 19 -0.001372( 37) 1 -0.001242( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005380561 RMS 0.001573646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt280 Step number 1 out of a maximum of 20 Point Number: 280 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.14127 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455167 -0.162872 -0.186713 2 6 0 -2.336979 -0.068138 1.198351 3 6 0 -1.073659 0.011566 1.767554 4 6 0 0.065891 -0.014255 0.962836 5 6 0 -0.036308 -0.122696 -0.423965 6 6 0 -1.318685 -0.189222 -0.982055 7 1 0 -1.422850 -0.273673 -2.059126 8 6 0 1.163557 -0.204650 -1.352390 9 6 0 2.537750 -0.281265 -0.663305 10 1 0 3.274920 -0.577480 -1.434331 11 1 0 2.560878 -1.085024 0.077246 12 1 0 1.021477 -1.080518 -1.993767 13 1 0 1.039417 0.033270 1.436110 14 1 0 -0.966597 0.088214 2.843398 15 1 0 -3.221738 -0.056337 1.823576 16 1 0 -3.435243 -0.221974 -0.645834 17 1 0 1.148349 0.661235 -2.023566 18 5 0 3.141774 1.062806 -0.167353 19 1 0 3.035997 2.034464 -0.855177 20 1 0 3.766618 1.150176 0.845679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393322 0.000000 3 C 2.399614 1.387920 0.000000 4 C 2.774758 2.414986 1.395282 0.000000 5 C 2.430798 2.815666 2.428348 1.394784 0.000000 6 C 1.387391 2.409514 2.767797 2.393798 1.400136 7 H 2.141001 3.389548 3.853151 3.378743 2.149196 8 C 3.802066 4.333436 3.845248 2.569317 1.519331 9 C 5.017008 5.222468 4.363152 2.970811 2.590020 10 H 5.878974 6.219635 5.432235 4.044935 3.491690 11 H 5.106930 5.126396 4.155660 2.855832 2.814722 12 H 4.024247 4.742758 4.441821 3.285052 2.121464 13 H 3.857997 3.386276 2.139022 1.083512 2.154388 14 H 3.385329 2.146758 1.083872 2.147800 3.403759 15 H 2.154122 1.083440 2.149882 3.398698 3.899077 16 H 1.083898 2.151945 3.384680 3.858615 3.407616 17 H 4.127773 4.802109 4.442069 3.247553 2.139319 18 B 5.729607 5.758552 4.755927 3.449412 3.401686 19 H 5.952144 6.124279 5.278267 4.040291 3.778670 20 H 6.442091 6.233985 5.057130 3.881366 4.206477 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509763 2.682115 0.000000 9 C 3.870680 4.199372 1.539192 0.000000 10 H 4.632116 4.748864 2.145593 1.107088 0.000000 11 H 4.120144 4.592653 2.184358 1.093152 1.747089 12 H 2.700801 2.574879 1.094851 2.169797 2.375715 13 H 3.384918 4.286449 2.801383 2.598361 3.689163 14 H 3.851626 4.936989 4.714653 4.971310 6.060740 15 H 3.392762 4.284694 5.416601 6.277489 7.286433 16 H 2.143347 2.459633 4.652794 5.973313 6.765678 17 H 2.809676 2.736125 1.095657 2.160798 2.530596 18 B 4.703935 5.118669 2.631368 1.554780 2.076897 19 H 4.891231 5.163169 2.960893 2.376482 2.686030 20 H 5.567307 6.115212 3.666468 2.415818 2.902587 11 12 13 14 15 11 H 0.000000 12 H 2.580479 0.000000 13 H 2.326357 3.606231 0.000000 14 H 4.633698 5.358781 2.451034 0.000000 15 H 6.127520 5.798786 4.279673 2.479232 0.000000 16 H 6.100915 4.734593 4.941885 4.285460 2.484150 17 H 3.075397 1.746622 3.517892 5.337480 5.866265 18 B 2.238402 3.524952 2.837418 5.185862 6.760958 19 H 3.290344 3.880438 3.638833 5.786891 7.120843 20 H 2.653380 4.535885 3.005614 5.246138 7.158846 16 17 18 19 20 16 H 0.000000 17 H 4.866983 0.000000 18 B 6.718390 2.753276 0.000000 19 H 6.856551 2.610385 1.195161 0.000000 20 H 7.481592 3.914967 1.193440 2.051508 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7820194 1.0332880 0.8582631 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9203150815 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000068 -0.000004 -0.000004 Rot= 1.000000 -0.000035 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402146063 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15464727D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.68D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.99D-09 5.35D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.67D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.73D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050462 0.000147571 0.000078304 2 6 0.000196264 0.000517399 0.000036395 3 6 0.000299242 0.000361906 -0.000184813 4 6 0.000130268 -0.000183134 -0.000380139 5 6 -0.000097994 -0.000516928 -0.000333157 6 6 -0.000196976 -0.000347424 -0.000120207 7 1 -0.000033093 -0.000046366 -0.000007155 8 6 -0.000079261 -0.000811268 -0.000235887 9 6 -0.000480189 0.000819747 0.000049518 10 1 0.000074711 0.000269496 0.000016673 11 1 0.000123579 -0.000030972 -0.000108339 12 1 0.000034336 -0.000120181 0.000039542 13 1 0.000016810 -0.000034800 -0.000043015 14 1 0.000042134 0.000053116 -0.000018864 15 1 0.000025013 0.000077789 0.000014362 16 1 -0.000012443 0.000023768 0.000022615 17 1 -0.000039224 -0.000110967 -0.000074603 18 5 -0.000052432 0.000033066 0.001035778 19 1 -0.000740014 0.000278930 0.000639268 20 1 0.000839730 -0.000380749 -0.000426277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035778 RMS 0.000323520 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001086( 1) 3 C 2 -0.000033( 2) 1 0.002011( 20) 4 C 3 -0.001414( 3) 2 -0.001553( 21) 1 0.005277( 38) 0 5 C 4 -0.001619( 4) 3 -0.002955( 22) 2 0.002824( 39) 0 6 C 1 0.001056( 5) 2 0.002561( 23) 3 0.003463( 40) 0 7 H 6 0.000007( 6) 1 -0.000068( 24) 2 -0.000083( 41) 0 8 C 5 -0.000656( 7) 6 0.003810( 25) 1 0.000927( 42) 0 9 C 8 -0.000289( 8) 5 -0.001547( 26) 6 -0.003220( 43) 0 10 H 9 -0.000074( 9) 8 0.000057( 27) 5 0.000483( 44) 0 11 H 9 -0.000083( 10) 8 0.000286( 28) 5 0.000067( 45) 0 12 H 8 -0.000042( 11) 5 0.000064( 29) 6 -0.000224( 46) 0 13 H 4 -0.000008( 12) 5 -0.000093( 30) 6 -0.000062( 47) 0 14 H 3 -0.000018( 13) 4 -0.000086( 31) 5 0.000095( 48) 0 15 H 2 -0.000014( 14) 1 0.000051( 32) 6 -0.000138( 49) 0 16 H 1 -0.000001( 15) 2 -0.000053( 33) 3 0.000042( 50) 0 17 H 8 -0.000112( 16) 2 0.000072( 34) 3 -0.000261( 51) 0 18 B 9 -0.000121( 17) 2 -0.001048( 35) 3 0.003360( 52) 0 19 H 18 -0.000886( 18) 1 -0.001653( 36) 2 0.001666( 53) 0 20 H 18 -0.000514( 19) 19 -0.001343( 37) 1 -0.001199( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005277363 RMS 0.001538906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt281 Step number 1 out of a maximum of 20 Point Number: 281 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.18106 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455223 -0.162709 -0.186627 2 6 0 -2.336765 -0.067565 1.198391 3 6 0 -1.073332 0.011965 1.767351 4 6 0 0.066033 -0.014461 0.962420 5 6 0 -0.036416 -0.123268 -0.424329 6 6 0 -1.318902 -0.189608 -0.982187 7 1 0 -1.423282 -0.274285 -2.059219 8 6 0 1.163472 -0.205535 -1.352644 9 6 0 2.537230 -0.280364 -0.663257 10 1 0 3.275908 -0.573971 -1.434145 11 1 0 2.562504 -1.085445 0.075837 12 1 0 1.021926 -1.082083 -1.993256 13 1 0 1.039638 0.032811 1.435550 14 1 0 -0.966048 0.088912 2.843152 15 1 0 -3.221413 -0.055307 1.823762 16 1 0 -3.435407 -0.221660 -0.645539 17 1 0 1.147833 0.659795 -2.024532 18 5 0 3.141696 1.062827 -0.166124 19 1 0 3.026305 2.038300 -0.846929 20 1 0 3.777725 1.145228 0.840346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393327 0.000000 3 C 2.399617 1.387913 0.000000 4 C 2.774710 2.414941 1.395264 0.000000 5 C 2.430778 2.815657 2.428362 1.394779 0.000000 6 C 1.387395 2.409535 2.767832 2.393787 1.400134 7 H 2.141016 3.389573 3.853186 3.378738 2.149202 8 C 3.802154 4.333413 3.845122 2.569125 1.519299 9 C 5.016533 5.221766 4.362278 2.969907 2.589483 10 H 5.879736 6.220031 5.432199 4.044735 3.492042 11 H 5.108611 5.128259 4.157503 2.857517 2.816085 12 H 4.024887 4.743064 4.441757 3.284748 2.121543 13 H 3.857944 3.386209 2.138964 1.083509 2.154391 14 H 3.385338 2.146762 1.083872 2.147796 3.403772 15 H 2.154124 1.083440 2.149874 3.398658 3.899069 16 H 1.083899 2.151938 3.384674 3.858568 3.407602 17 H 4.127520 4.801948 4.442030 3.247583 2.139225 18 B 5.729560 5.757883 4.754902 3.448748 3.402042 19 H 5.943701 6.113961 5.267591 4.031226 3.772430 20 H 6.450970 6.243881 5.067187 3.890558 4.213806 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.509914 2.682399 0.000000 9 C 3.870362 4.199333 1.538852 0.000000 10 H 4.632956 4.750044 2.145874 1.107302 0.000000 11 H 4.121559 4.593792 2.184511 1.093186 1.746596 12 H 2.701527 2.576030 1.094876 2.169746 2.377229 13 H 3.384912 4.286454 2.801101 2.597277 3.688392 14 H 3.851661 4.937024 4.714473 4.970335 6.060435 15 H 3.392777 4.284713 5.416580 6.276773 7.286848 16 H 2.143351 2.459656 4.652950 5.972952 6.766666 17 H 2.809404 2.735752 1.095662 2.160415 2.529711 18 B 4.704411 5.119638 2.632479 1.554568 2.074849 19 H 4.884945 5.159120 2.959847 2.376791 2.689068 20 H 5.574856 6.121517 3.669890 2.414946 2.894957 11 12 13 14 15 11 H 0.000000 12 H 2.579639 0.000000 13 H 2.327753 3.605552 0.000000 14 H 4.635496 5.358555 2.450973 0.000000 15 H 6.129447 5.799122 4.279606 2.479238 0.000000 16 H 6.102577 4.735450 4.941833 4.285458 2.484133 17 H 3.075501 1.746702 3.518093 5.337485 5.866093 18 B 2.238098 3.525971 2.836361 5.184382 6.760106 19 H 3.290045 3.881802 3.630226 5.775439 7.109835 20 H 2.652761 4.537030 3.014774 5.256465 7.169123 16 17 18 19 20 16 H 0.000000 17 H 4.866690 0.000000 18 B 6.718484 2.755286 0.000000 19 H 6.848481 2.610686 1.195140 0.000000 20 H 7.490362 3.919120 1.193443 2.051611 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7815071 1.0334203 0.8583099 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9273530359 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000068 -0.000003 -0.000004 Rot= 1.000000 -0.000035 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402209052 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15197486D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.69D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.00D-09 5.33D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.69D-12 2.26D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.73D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050781 0.000146558 0.000076202 2 6 0.000190358 0.000517859 0.000034291 3 6 0.000291161 0.000356848 -0.000180902 4 6 0.000125356 -0.000188540 -0.000370296 5 6 -0.000097635 -0.000516056 -0.000323055 6 6 -0.000193599 -0.000349171 -0.000117181 7 1 -0.000032423 -0.000046362 -0.000006946 8 6 -0.000076399 -0.000786287 -0.000223039 9 6 -0.000453701 0.000800921 0.000035534 10 1 0.000072154 0.000263083 0.000014573 11 1 0.000123203 -0.000030075 -0.000107579 12 1 0.000034577 -0.000116200 0.000038293 13 1 0.000016286 -0.000034662 -0.000042093 14 1 0.000041052 0.000052680 -0.000018506 15 1 0.000024301 0.000078209 0.000013838 16 1 -0.000012299 0.000023769 0.000022077 17 1 -0.000039167 -0.000107559 -0.000071757 18 5 -0.000055812 0.000034134 0.001016311 19 1 -0.000721909 0.000269461 0.000638707 20 1 0.000815279 -0.000368610 -0.000428471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016311 RMS 0.000316848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001059( 1) 3 C 2 -0.000026( 2) 1 0.001996( 20) 4 C 3 -0.001373( 3) 2 -0.001477( 21) 1 0.005172( 38) 0 5 C 4 -0.001580( 4) 3 -0.002858( 22) 2 0.002778( 39) 0 6 C 1 0.001026( 5) 2 0.002495( 23) 3 0.003362( 40) 0 7 H 6 0.000007( 6) 1 -0.000066( 24) 2 -0.000083( 41) 0 8 C 5 -0.000633( 7) 6 0.003709( 25) 1 0.000962( 42) 0 9 C 8 -0.000279( 8) 5 -0.001472( 26) 6 -0.003160( 43) 0 10 H 9 -0.000072( 9) 8 0.000052( 27) 5 0.000471( 44) 0 11 H 9 -0.000083( 10) 8 0.000285( 28) 5 0.000065( 45) 0 12 H 8 -0.000041( 11) 5 0.000065( 29) 6 -0.000216( 46) 0 13 H 4 -0.000008( 12) 5 -0.000091( 30) 6 -0.000062( 47) 0 14 H 3 -0.000018( 13) 4 -0.000084( 31) 5 0.000094( 48) 0 15 H 2 -0.000014( 14) 1 0.000049( 32) 6 -0.000138( 49) 0 16 H 1 -0.000000( 15) 2 -0.000052( 33) 3 0.000042( 50) 0 17 H 8 -0.000109( 16) 2 0.000066( 34) 3 -0.000254( 51) 0 18 B 9 -0.000117( 17) 2 -0.001061( 35) 3 0.003303( 52) 0 19 H 18 -0.000876( 18) 1 -0.001586( 36) 2 0.001606( 53) 0 20 H 18 -0.000512( 19) 19 -0.001312( 37) 1 -0.001155( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005171941 RMS 0.001502781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt282 Step number 1 out of a maximum of 20 Point Number: 282 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.22085 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455280 -0.162544 -0.186542 2 6 0 -2.336553 -0.066978 1.198428 3 6 0 -1.073007 0.012366 1.767149 4 6 0 0.066172 -0.014677 0.962007 5 6 0 -0.036526 -0.123851 -0.424689 6 6 0 -1.319119 -0.190004 -0.982317 7 1 0 -1.423714 -0.274910 -2.059311 8 6 0 1.163387 -0.206412 -1.352890 9 6 0 2.536730 -0.279466 -0.663225 10 1 0 3.276882 -0.570476 -1.433985 11 1 0 2.564159 -1.085863 0.074408 12 1 0 1.022388 -1.083626 -1.992751 13 1 0 1.039856 0.032344 1.434990 14 1 0 -0.965503 0.089619 2.842905 15 1 0 -3.221091 -0.054251 1.823946 16 1 0 -3.435572 -0.221340 -0.645245 17 1 0 1.147307 0.658372 -2.025479 18 5 0 3.141612 1.062849 -0.164894 19 1 0 3.016654 2.042092 -0.838523 20 1 0 3.788733 1.140340 0.834878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393331 0.000000 3 C 2.399621 1.387907 0.000000 4 C 2.774662 2.414894 1.395246 0.000000 5 C 2.430758 2.815646 2.428373 1.394772 0.000000 6 C 1.387399 2.409556 2.767867 2.393777 1.400132 7 H 2.141032 3.389598 3.853221 3.378733 2.149209 8 C 3.802242 4.333387 3.844992 2.568928 1.519265 9 C 5.016080 5.221090 4.361431 2.969031 2.588969 10 H 5.880494 6.220431 5.432172 4.044546 3.492396 11 H 5.110321 5.130158 4.159381 2.859232 2.817468 12 H 4.025538 4.743383 4.441703 3.284448 2.121623 13 H 3.857891 3.386143 2.138906 1.083506 2.154391 14 H 3.385347 2.146766 1.083872 2.147792 3.403783 15 H 2.154125 1.083440 2.149867 3.398617 3.899058 16 H 1.083899 2.151930 3.384668 3.858520 3.407589 17 H 4.127254 4.801769 4.441975 3.247602 2.139127 18 B 5.729508 5.757208 4.753874 3.448086 3.402398 19 H 5.935281 6.103619 5.256866 4.022133 3.766228 20 H 6.459761 6.253712 5.077201 3.899704 4.221054 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 C 2.510066 2.682688 0.000000 9 C 3.870063 4.199308 1.538520 0.000000 10 H 4.633788 4.751210 2.146155 1.107513 0.000000 11 H 4.122993 4.594946 2.184668 1.093221 1.746095 12 H 2.702256 2.577181 1.094901 2.169688 2.378716 13 H 3.384904 4.286457 2.800810 2.596220 3.687641 14 H 3.851696 4.937060 4.714287 4.969387 6.060144 15 H 3.392792 4.284733 5.416557 6.276085 7.287267 16 H 2.143356 2.459680 4.653108 5.972612 6.767647 17 H 2.809125 2.735380 1.095666 2.160040 2.528838 18 B 4.704885 5.120607 2.633578 1.554357 2.072834 19 H 4.878714 5.155161 2.958874 2.377117 2.692174 20 H 5.582309 6.127713 3.673215 2.414057 2.887321 11 12 13 14 15 11 H 0.000000 12 H 2.578801 0.000000 13 H 2.329177 3.604872 0.000000 14 H 4.637331 5.358338 2.450912 0.000000 15 H 6.131412 5.799474 4.279539 2.479245 0.000000 16 H 6.104266 4.736319 4.941780 4.285456 2.484115 17 H 3.075606 1.746777 3.518281 5.337473 5.865902 18 B 2.237785 3.526972 2.835304 5.182897 6.759244 19 H 3.289726 3.883227 3.621557 5.763908 7.098792 20 H 2.652146 4.538081 3.023924 5.266778 7.179341 16 17 18 19 20 16 H 0.000000 17 H 4.866387 0.000000 18 B 6.718573 2.757287 0.000000 19 H 6.840446 2.611131 1.195118 0.000000 20 H 7.499035 3.923145 1.193447 2.051715 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7810079 1.0335494 0.8583553 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9342629812 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000067 -0.000002 -0.000004 Rot= 1.000000 -0.000035 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402270735 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14935467D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.69D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.01D-09 5.31D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-12 2.23D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.76D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050949 0.000145449 0.000074057 2 6 0.000184291 0.000518014 0.000032192 3 6 0.000282798 0.000351573 -0.000176710 4 6 0.000120466 -0.000193698 -0.000359913 5 6 -0.000096973 -0.000514638 -0.000312483 6 6 -0.000189871 -0.000350655 -0.000113877 7 1 -0.000031702 -0.000046333 -0.000006716 8 6 -0.000073568 -0.000760772 -0.000210381 9 6 -0.000426157 0.000780985 0.000020304 10 1 0.000069456 0.000256340 0.000012229 11 1 0.000122700 -0.000029188 -0.000106803 12 1 0.000034717 -0.000112139 0.000036996 13 1 0.000015760 -0.000034505 -0.000041107 14 1 0.000039924 0.000052204 -0.000018121 15 1 0.000023567 0.000078579 0.000013300 16 1 -0.000012131 0.000023749 0.000021513 17 1 -0.000039091 -0.000104071 -0.000068882 18 5 -0.000059879 0.000035407 0.000996708 19 1 -0.000702897 0.000259671 0.000636926 20 1 0.000789540 -0.000355972 -0.000429231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996708 RMS 0.000309901 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001030( 1) 3 C 2 -0.000019( 2) 1 0.001974( 20) 4 C 3 -0.001330( 3) 2 -0.001402( 21) 1 0.005064( 38) 0 5 C 4 -0.001538( 4) 3 -0.002757( 22) 2 0.002731( 39) 0 6 C 1 0.000993( 5) 2 0.002424( 23) 3 0.003257( 40) 0 7 H 6 0.000007( 6) 1 -0.000065( 24) 2 -0.000083( 41) 0 8 C 5 -0.000610( 7) 6 0.003601( 25) 1 0.000998( 42) 0 9 C 8 -0.000270( 8) 5 -0.001395( 26) 6 -0.003097( 43) 0 10 H 9 -0.000069( 9) 8 0.000047( 27) 5 0.000459( 44) 0 11 H 9 -0.000083( 10) 8 0.000283( 28) 5 0.000063( 45) 0 12 H 8 -0.000040( 11) 5 0.000065( 29) 6 -0.000209( 46) 0 13 H 4 -0.000008( 12) 5 -0.000088( 30) 6 -0.000061( 47) 0 14 H 3 -0.000018( 13) 4 -0.000082( 31) 5 0.000093( 48) 0 15 H 2 -0.000014( 14) 1 0.000048( 32) 6 -0.000139( 49) 0 16 H 1 -0.000000( 15) 2 -0.000051( 33) 3 0.000042( 50) 0 17 H 8 -0.000106( 16) 2 0.000059( 34) 3 -0.000246( 51) 0 18 B 9 -0.000112( 17) 2 -0.001076( 35) 3 0.003246( 52) 0 19 H 18 -0.000864( 18) 1 -0.001517( 36) 2 0.001544( 53) 0 20 H 18 -0.000509( 19) 19 -0.001279( 37) 1 -0.001110( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005064354 RMS 0.001465324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt283 Step number 1 out of a maximum of 20 Point Number: 283 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.26065 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455339 -0.162376 -0.186458 2 6 0 -2.336343 -0.066379 1.198464 3 6 0 -1.072685 0.012770 1.766947 4 6 0 0.066308 -0.014904 0.961596 5 6 0 -0.036638 -0.124446 -0.425044 6 6 0 -1.319336 -0.190411 -0.982447 7 1 0 -1.424145 -0.275548 -2.059402 8 6 0 1.163304 -0.207278 -1.353126 9 6 0 2.536250 -0.278571 -0.663210 10 1 0 3.277841 -0.566995 -1.433855 11 1 0 2.565844 -1.086278 0.072958 12 1 0 1.022861 -1.085148 -1.992253 13 1 0 1.040072 0.031868 1.434431 14 1 0 -0.964961 0.090335 2.842659 15 1 0 -3.220772 -0.053165 1.824126 16 1 0 -3.435738 -0.221013 -0.644953 17 1 0 1.146770 0.656964 -2.026409 18 5 0 3.141520 1.062874 -0.163660 19 1 0 3.007046 2.045837 -0.829957 20 1 0 3.799635 1.135515 0.829282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393336 0.000000 3 C 2.399625 1.387901 0.000000 4 C 2.774614 2.414848 1.395228 0.000000 5 C 2.430736 2.815634 2.428383 1.394765 0.000000 6 C 1.387403 2.409577 2.767903 2.393767 1.400131 7 H 2.141048 3.389624 3.853257 3.378730 2.149217 8 C 3.802330 4.333359 3.844857 2.568725 1.519229 9 C 5.015651 5.220443 4.360614 2.968186 2.588480 10 H 5.881248 6.220835 5.432157 4.044371 3.492752 11 H 5.112061 5.132095 4.161297 2.860979 2.818871 12 H 4.026200 4.743714 4.441657 3.284150 2.121705 13 H 3.857838 3.386076 2.138849 1.083502 2.154388 14 H 3.385357 2.146771 1.083872 2.147787 3.403792 15 H 2.154127 1.083440 2.149860 3.398576 3.899046 16 H 1.083900 2.151922 3.384662 3.858473 3.407575 17 H 4.126976 4.801573 4.441904 3.247611 2.139024 18 B 5.729450 5.756525 4.752839 3.447424 3.402755 19 H 5.926884 6.093255 5.246091 4.013011 3.760066 20 H 6.468458 6.263471 5.087167 3.908798 4.228217 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 2.510218 2.682980 0.000000 9 C 3.869785 4.199297 1.538196 0.000000 10 H 4.634612 4.752360 2.146434 1.107718 0.000000 11 H 4.124449 4.596113 2.184828 1.093257 1.745589 12 H 2.702989 2.578333 1.094926 2.169625 2.380174 13 H 3.384896 4.286460 2.800510 2.595191 3.686911 14 H 3.851732 4.937096 4.714096 4.968469 6.059870 15 H 3.392808 4.284753 5.416531 6.275425 7.287690 16 H 2.143361 2.459705 4.653267 5.972294 6.768620 17 H 2.808840 2.735008 1.095672 2.159674 2.527975 18 B 4.705356 5.121573 2.634664 1.554148 2.070858 19 H 4.872540 5.151293 2.957975 2.377462 2.695350 20 H 5.589661 6.133797 3.676444 2.413154 2.879687 11 12 13 14 15 11 H 0.000000 12 H 2.577963 0.000000 13 H 2.330631 3.604190 0.000000 14 H 4.639207 5.358131 2.450853 0.000000 15 H 6.133420 5.799841 4.279473 2.479251 0.000000 16 H 6.105986 4.737199 4.941727 4.285454 2.484096 17 H 3.075712 1.746847 3.518457 5.337443 5.865690 18 B 2.237464 3.527956 2.834246 5.181406 6.758372 19 H 3.289386 3.884713 3.612826 5.752298 7.087714 20 H 2.651534 4.539040 3.033056 5.277069 7.189491 16 17 18 19 20 16 H 0.000000 17 H 4.866071 0.000000 18 B 6.718656 2.759280 0.000000 19 H 6.832445 2.611722 1.195095 0.000000 20 H 7.507607 3.927044 1.193451 2.051818 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7805197 1.0336755 0.8583994 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9410232916 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000066 -0.000001 -0.000004 Rot= 1.000000 -0.000035 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402331031 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14678985D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.02D-09 5.28D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.74D-12 2.21D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.80D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050947 0.000144245 0.000071875 2 6 0.000178081 0.000517844 0.000030105 3 6 0.000274172 0.000346083 -0.000172236 4 6 0.000115618 -0.000198585 -0.000348996 5 6 -0.000095985 -0.000512654 -0.000301458 6 6 -0.000185778 -0.000351855 -0.000110287 7 1 -0.000030929 -0.000046277 -0.000006465 8 6 -0.000070767 -0.000734771 -0.000197981 9 6 -0.000397660 0.000759971 0.000003868 10 1 0.000066629 0.000249284 0.000009654 11 1 0.000122062 -0.000028312 -0.000106011 12 1 0.000034750 -0.000108004 0.000035647 13 1 0.000015234 -0.000034330 -0.000040056 14 1 0.000038750 0.000051688 -0.000017708 15 1 0.000022810 0.000078894 0.000012748 16 1 -0.000011938 0.000023707 0.000020923 17 1 -0.000038993 -0.000100507 -0.000065983 18 5 -0.000064665 0.000036867 0.000976997 19 1 -0.000683011 0.000249575 0.000633876 20 1 0.000762565 -0.000342864 -0.000428512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976997 RMS 0.000302696 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000998( 1) 3 C 2 -0.000013( 2) 1 0.001944( 20) 4 C 3 -0.001284( 3) 2 -0.001328( 21) 1 0.004955( 38) 0 5 C 4 -0.001492( 4) 3 -0.002653( 22) 2 0.002682( 39) 0 6 C 1 0.000959( 5) 2 0.002348( 23) 3 0.003149( 40) 0 7 H 6 0.000006( 6) 1 -0.000063( 24) 2 -0.000083( 41) 0 8 C 5 -0.000586( 7) 6 0.003486( 25) 1 0.001033( 42) 0 9 C 8 -0.000261( 8) 5 -0.001316( 26) 6 -0.003032( 43) 0 10 H 9 -0.000067( 9) 8 0.000041( 27) 5 0.000447( 44) 0 11 H 9 -0.000082( 10) 8 0.000281( 28) 5 0.000062( 45) 0 12 H 8 -0.000039( 11) 5 0.000066( 29) 6 -0.000201( 46) 0 13 H 4 -0.000007( 12) 5 -0.000086( 30) 6 -0.000061( 47) 0 14 H 3 -0.000017( 13) 4 -0.000079( 31) 5 0.000092( 48) 0 15 H 2 -0.000013( 14) 1 0.000046( 32) 6 -0.000140( 49) 0 16 H 1 -0.000000( 15) 2 -0.000049( 33) 3 0.000042( 50) 0 17 H 8 -0.000102( 16) 2 0.000053( 34) 3 -0.000238( 51) 0 18 B 9 -0.000108( 17) 2 -0.001096( 35) 3 0.003189( 52) 0 19 H 18 -0.000851( 18) 1 -0.001446( 36) 2 0.001481( 53) 0 20 H 18 -0.000504( 19) 19 -0.001243( 37) 1 -0.001063( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004954645 RMS 0.001426597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt284 Step number 1 out of a maximum of 20 Point Number: 284 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.30044 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455400 -0.162206 -0.186374 2 6 0 -2.336135 -0.065764 1.198499 3 6 0 -1.072365 0.013177 1.766745 4 6 0 0.066443 -0.015142 0.961189 5 6 0 -0.036750 -0.125053 -0.425395 6 6 0 -1.319554 -0.190829 -0.982576 7 1 0 -1.424576 -0.276202 -2.059491 8 6 0 1.163223 -0.208135 -1.353354 9 6 0 2.535793 -0.277679 -0.663215 10 1 0 3.278783 -0.563528 -1.433759 11 1 0 2.567561 -1.086692 0.071482 12 1 0 1.023346 -1.086649 -1.991762 13 1 0 1.040287 0.031383 1.433874 14 1 0 -0.964422 0.091062 2.842413 15 1 0 -3.220456 -0.052049 1.824303 16 1 0 -3.435906 -0.220678 -0.644661 17 1 0 1.146221 0.655572 -2.027320 18 5 0 3.141420 1.062901 -0.162420 19 1 0 2.997482 2.049536 -0.821229 20 1 0 3.810422 1.130757 0.823565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393340 0.000000 3 C 2.399629 1.387895 0.000000 4 C 2.774566 2.414800 1.395208 0.000000 5 C 2.430715 2.815620 2.428391 1.394756 0.000000 6 C 1.387408 2.409599 2.767939 2.393757 1.400129 7 H 2.141065 3.389650 3.853294 3.378727 2.149226 8 C 3.802418 4.333328 3.844717 2.568518 1.519193 9 C 5.015248 5.219825 4.359829 2.967374 2.588017 10 H 5.881997 6.221243 5.432155 4.044210 3.493111 11 H 5.113834 5.134072 4.163255 2.862759 2.820297 12 H 4.026871 4.744058 4.441621 3.283856 2.121786 13 H 3.857784 3.386010 2.138792 1.083498 2.154382 14 H 3.385366 2.146775 1.083872 2.147781 3.403799 15 H 2.154128 1.083440 2.149852 3.398533 3.899032 16 H 1.083900 2.151914 3.384656 3.858425 3.407562 17 H 4.126683 4.801358 4.441816 3.247609 2.138916 18 B 5.729384 5.755831 4.751797 3.446760 3.403110 19 H 5.918510 6.082867 5.235267 4.003861 3.753943 20 H 6.477056 6.273150 5.097076 3.917832 4.235292 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 2.510370 2.683275 0.000000 9 C 3.869527 4.199299 1.537881 0.000000 10 H 4.635427 4.753492 2.146711 1.107918 0.000000 11 H 4.125927 4.597293 2.184992 1.093294 1.745076 12 H 2.703726 2.579483 1.094951 2.169555 2.381600 13 H 3.384886 4.286462 2.800201 2.594194 3.686205 14 H 3.851768 4.937133 4.713899 4.967585 6.059614 15 H 3.392824 4.284774 5.416503 6.274795 7.288120 16 H 2.143367 2.459731 4.653427 5.972000 6.769584 17 H 2.808547 2.734636 1.095677 2.159317 2.527121 18 B 4.705824 5.122537 2.635739 1.553941 2.068924 19 H 4.866423 5.147518 2.957151 2.377825 2.698597 20 H 5.596909 6.139768 3.679575 2.412236 2.872065 11 12 13 14 15 11 H 0.000000 12 H 2.577126 0.000000 13 H 2.332117 3.603508 0.000000 14 H 4.641127 5.357935 2.450795 0.000000 15 H 6.135471 5.800225 4.279407 2.479257 0.000000 16 H 6.107738 4.738092 4.941674 4.285452 2.484077 17 H 3.075819 1.746911 3.518622 5.337395 5.865458 18 B 2.237135 3.528923 2.833186 5.179906 6.757488 19 H 3.289026 3.886260 3.604032 5.740608 7.076599 20 H 2.650926 4.539907 3.042162 5.287329 7.199566 16 17 18 19 20 16 H 0.000000 17 H 4.865742 0.000000 18 B 6.718731 2.761266 0.000000 19 H 6.824480 2.612462 1.195072 0.000000 20 H 7.516072 3.930816 1.193455 2.051920 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7800401 1.0337988 0.8584421 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9476115399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000065 -0.000000 -0.000004 Rot= 1.000000 -0.000036 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402389857 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14529001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.03D-09 5.25D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-12 2.18D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.83D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050757 0.000142944 0.000069658 2 6 0.000171744 0.000517330 0.000028035 3 6 0.000265302 0.000340382 -0.000167481 4 6 0.000110835 -0.000203178 -0.000337552 5 6 -0.000094645 -0.000510084 -0.000289997 6 6 -0.000181301 -0.000352747 -0.000106409 7 1 -0.000030102 -0.000046191 -0.000006192 8 6 -0.000067998 -0.000708340 -0.000185907 9 6 -0.000368332 0.000737915 -0.000013717 10 1 0.000063687 0.000241932 0.000006863 11 1 0.000121280 -0.000027449 -0.000105200 12 1 0.000034672 -0.000103802 0.000034246 13 1 0.000014709 -0.000034138 -0.000038940 14 1 0.000037534 0.000051130 -0.000017268 15 1 0.000022033 0.000079150 0.000012183 16 1 -0.000011717 0.000023643 0.000020307 17 1 -0.000038871 -0.000096870 -0.000063066 18 5 -0.000070198 0.000038491 0.000957198 19 1 -0.000662289 0.000239195 0.000629513 20 1 0.000734416 -0.000329313 -0.000426274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957198 RMS 0.000295255 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000964( 1) 3 C 2 -0.000007( 2) 1 0.001906( 20) 4 C 3 -0.001237( 3) 2 -0.001256( 21) 1 0.004843( 38) 0 5 C 4 -0.001444( 4) 3 -0.002547( 22) 2 0.002632( 39) 0 6 C 1 0.000923( 5) 2 0.002268( 23) 3 0.003038( 40) 0 7 H 6 0.000006( 6) 1 -0.000062( 24) 2 -0.000082( 41) 0 8 C 5 -0.000562( 7) 6 0.003364( 25) 1 0.001068( 42) 0 9 C 8 -0.000253( 8) 5 -0.001235( 26) 6 -0.002964( 43) 0 10 H 9 -0.000064( 9) 8 0.000034( 27) 5 0.000434( 44) 0 11 H 9 -0.000082( 10) 8 0.000279( 28) 5 0.000060( 45) 0 12 H 8 -0.000037( 11) 5 0.000066( 29) 6 -0.000193( 46) 0 13 H 4 -0.000007( 12) 5 -0.000084( 30) 6 -0.000061( 47) 0 14 H 3 -0.000017( 13) 4 -0.000077( 31) 5 0.000091( 48) 0 15 H 2 -0.000013( 14) 1 0.000044( 32) 6 -0.000140( 49) 0 16 H 1 -0.000000( 15) 2 -0.000048( 33) 3 0.000042( 50) 0 17 H 8 -0.000099( 16) 2 0.000047( 34) 3 -0.000230( 51) 0 18 B 9 -0.000103( 17) 2 -0.001119( 35) 3 0.003131( 52) 0 19 H 18 -0.000836( 18) 1 -0.001373( 36) 2 0.001417( 53) 0 20 H 18 -0.000498( 19) 19 -0.001204( 37) 1 -0.001016( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004842835 RMS 0.001386672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt285 Step number 1 out of a maximum of 20 Point Number: 285 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.34023 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455461 -0.162032 -0.186290 2 6 0 -2.335930 -0.065134 1.198532 3 6 0 -1.072047 0.013588 1.766544 4 6 0 0.066575 -0.015392 0.960785 5 6 0 -0.036865 -0.125673 -0.425742 6 6 0 -1.319772 -0.191260 -0.982703 7 1 0 -1.425006 -0.276871 -2.059579 8 6 0 1.163142 -0.208982 -1.353574 9 6 0 2.535360 -0.276790 -0.663242 10 1 0 3.279708 -0.560077 -1.433703 11 1 0 2.569313 -1.087105 0.069979 12 1 0 1.023842 -1.088130 -1.991279 13 1 0 1.040499 0.030888 1.433318 14 1 0 -0.963886 0.091799 2.842166 15 1 0 -3.220143 -0.050898 1.824476 16 1 0 -3.436075 -0.220336 -0.644371 17 1 0 1.145659 0.654196 -2.028214 18 5 0 3.141308 1.062930 -0.161173 19 1 0 2.987963 2.053186 -0.812339 20 1 0 3.821089 1.126067 0.817734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.399633 1.387889 0.000000 4 C 2.774518 2.414752 1.395187 0.000000 5 C 2.430693 2.815605 2.428397 1.394746 0.000000 6 C 1.387413 2.409620 2.767976 2.393748 1.400129 7 H 2.141083 3.389676 3.853332 3.378725 2.149237 8 C 3.802505 4.333294 3.844573 2.568305 1.519154 9 C 5.014873 5.219240 4.359079 2.966596 2.587582 10 H 5.882741 6.221657 5.432167 4.044067 3.493472 11 H 5.115641 5.136094 4.165256 2.864577 2.821746 12 H 4.027554 4.744416 4.441595 3.283566 2.121869 13 H 3.857731 3.385944 2.138735 1.083494 2.154374 14 H 3.385376 2.146780 1.083872 2.147775 3.403804 15 H 2.154129 1.083440 2.149844 3.398490 3.899017 16 H 1.083900 2.151906 3.384651 3.858378 3.407549 17 H 4.126376 4.801124 4.441710 3.247597 2.138802 18 B 5.729310 5.755125 4.750745 3.446093 3.403463 19 H 5.910160 6.072456 5.224393 3.994683 3.747862 20 H 6.485549 6.282742 5.106919 3.926801 4.242274 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 2.510523 2.683573 0.000000 9 C 3.869292 4.199316 1.537575 0.000000 10 H 4.636232 4.754604 2.146984 1.108113 0.000000 11 H 4.127428 4.598487 2.185159 1.093333 1.744557 12 H 2.704465 2.580632 1.094976 2.169479 2.382994 13 H 3.384877 4.286463 2.799883 2.593230 3.685527 14 H 3.851805 4.937170 4.713698 4.966736 6.059380 15 H 3.392840 4.284794 5.416473 6.274200 7.288556 16 H 2.143373 2.459757 4.653589 5.971731 6.770539 17 H 2.808245 2.734262 1.095683 2.158970 2.526275 18 B 4.706288 5.123499 2.636802 1.553737 2.067036 19 H 4.860365 5.143838 2.956402 2.378207 2.701917 20 H 5.604050 6.145623 3.682610 2.411306 2.864462 11 12 13 14 15 11 H 0.000000 12 H 2.576289 0.000000 13 H 2.333640 3.602824 0.000000 14 H 4.643095 5.357750 2.450739 0.000000 15 H 6.137571 5.800624 4.279341 2.479264 0.000000 16 H 6.109522 4.738996 4.941621 4.285450 2.484058 17 H 3.075928 1.746969 3.518775 5.337328 5.865203 18 B 2.236797 3.529874 2.832122 5.178394 6.756588 19 H 3.288644 3.887871 3.595175 5.728836 7.065447 20 H 2.650323 4.540684 3.051236 5.297548 7.209557 16 17 18 19 20 16 H 0.000000 17 H 4.865399 0.000000 18 B 6.718796 2.763245 0.000000 19 H 6.816551 2.613352 1.195048 0.000000 20 H 7.524425 3.934464 1.193460 2.052020 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7795669 1.0339195 0.8584834 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9540046441 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000065 0.000001 -0.000005 Rot= 1.000000 -0.000036 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402447136 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14476026D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.88D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.03D-09 5.22D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.80D-12 2.17D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.87D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050361 0.000141547 0.000067413 2 6 0.000165300 0.000516450 0.000025990 3 6 0.000256209 0.000334473 -0.000162450 4 6 0.000106141 -0.000207454 -0.000325595 5 6 -0.000092930 -0.000506909 -0.000278123 6 6 -0.000176427 -0.000353306 -0.000102241 7 1 -0.000029221 -0.000046075 -0.000005896 8 6 -0.000065259 -0.000681533 -0.000174232 9 6 -0.000338310 0.000714861 -0.000032376 10 1 0.000060645 0.000234306 0.000003874 11 1 0.000120344 -0.000026600 -0.000104368 12 1 0.000034480 -0.000099539 0.000032789 13 1 0.000014187 -0.000033930 -0.000037757 14 1 0.000036278 0.000050529 -0.000016800 15 1 0.000021238 0.000079342 0.000011605 16 1 -0.000011468 0.000023556 0.000019667 17 1 -0.000038723 -0.000093167 -0.000060138 18 5 -0.000076505 0.000040252 0.000937327 19 1 -0.000640780 0.000228553 0.000623796 20 1 0.000705161 -0.000315355 -0.000422485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937327 RMS 0.000287599 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000928( 1) 3 C 2 -0.000002( 2) 1 0.001858( 20) 4 C 3 -0.001187( 3) 2 -0.001186( 21) 1 0.004729( 38) 0 5 C 4 -0.001392( 4) 3 -0.002438( 22) 2 0.002581( 39) 0 6 C 1 0.000884( 5) 2 0.002182( 23) 3 0.002924( 40) 0 7 H 6 0.000006( 6) 1 -0.000060( 24) 2 -0.000082( 41) 0 8 C 5 -0.000538( 7) 6 0.003235( 25) 1 0.001103( 42) 0 9 C 8 -0.000245( 8) 5 -0.001153( 26) 6 -0.002894( 43) 0 10 H 9 -0.000060( 9) 8 0.000028( 27) 5 0.000420( 44) 0 11 H 9 -0.000081( 10) 8 0.000277( 28) 5 0.000059( 45) 0 12 H 8 -0.000036( 11) 5 0.000066( 29) 6 -0.000185( 46) 0 13 H 4 -0.000007( 12) 5 -0.000081( 30) 6 -0.000060( 47) 0 14 H 3 -0.000016( 13) 4 -0.000074( 31) 5 0.000090( 48) 0 15 H 2 -0.000012( 14) 1 0.000042( 32) 6 -0.000140( 49) 0 16 H 1 0.000000( 15) 2 -0.000047( 33) 3 0.000042( 50) 0 17 H 8 -0.000095( 16) 2 0.000040( 34) 3 -0.000222( 51) 0 18 B 9 -0.000098( 17) 2 -0.001146( 35) 3 0.003074( 52) 0 19 H 18 -0.000820( 18) 1 -0.001299( 36) 2 0.001351( 53) 0 20 H 18 -0.000490( 19) 19 -0.001164( 37) 1 -0.000967( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004728929 RMS 0.001345638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt286 Step number 1 out of a maximum of 20 Point Number: 286 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.38002 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455524 -0.161856 -0.186207 2 6 0 -2.335726 -0.064487 1.198563 3 6 0 -1.071731 0.014004 1.766344 4 6 0 0.066705 -0.015655 0.960384 5 6 0 -0.036980 -0.126307 -0.426083 6 6 0 -1.319991 -0.191703 -0.982828 7 1 0 -1.425435 -0.277558 -2.059665 8 6 0 1.163063 -0.209821 -1.353786 9 6 0 2.534952 -0.275905 -0.663294 10 1 0 3.280614 -0.556640 -1.433691 11 1 0 2.571100 -1.087518 0.068444 12 1 0 1.024349 -1.089589 -1.990803 13 1 0 1.040710 0.030382 1.432765 14 1 0 -0.963354 0.092549 2.841919 15 1 0 -3.219832 -0.049712 1.824646 16 1 0 -3.436244 -0.219984 -0.644082 17 1 0 1.145083 0.652835 -2.029090 18 5 0 3.141185 1.062963 -0.159917 19 1 0 2.978489 2.056788 -0.803285 20 1 0 3.831625 1.121450 0.811799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393349 0.000000 3 C 2.399638 1.387883 0.000000 4 C 2.774470 2.414703 1.395166 0.000000 5 C 2.430671 2.815588 2.428402 1.394735 0.000000 6 C 1.387419 2.409642 2.768013 2.393740 1.400128 7 H 2.141101 3.389702 3.853369 3.378723 2.149250 8 C 3.802592 4.333259 3.844426 2.568089 1.519114 9 C 5.014526 5.218690 4.358366 2.965856 2.587176 10 H 5.883481 6.222078 5.432197 4.043942 3.493835 11 H 5.117485 5.138162 4.167306 2.866434 2.823219 12 H 4.028247 4.744787 4.441579 3.283279 2.121952 13 H 3.857677 3.385878 2.138680 1.083489 2.154363 14 H 3.385387 2.146785 1.083872 2.147768 3.403808 15 H 2.154130 1.083440 2.149837 3.398446 3.899000 16 H 1.083901 2.151897 3.384646 3.858331 3.407536 17 H 4.126053 4.800868 4.441587 3.247574 2.138684 18 B 5.729225 5.754404 4.749680 3.445420 3.403812 19 H 5.901835 6.062020 5.213467 3.985478 3.741822 20 H 6.493930 6.292238 5.116688 3.935696 4.249158 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.510675 2.683873 0.000000 9 C 3.869079 4.199348 1.537279 0.000000 10 H 4.637027 4.755694 2.147252 1.108302 0.000000 11 H 4.128952 4.599693 2.185328 1.093372 1.744033 12 H 2.705206 2.581778 1.095000 2.169397 2.384353 13 H 3.384866 4.286462 2.799559 2.592303 3.684879 14 H 3.851842 4.937208 4.713493 4.965927 6.059171 15 H 3.392856 4.284816 5.416441 6.273640 7.289001 16 H 2.143380 2.459785 4.653752 5.971489 6.771484 17 H 2.807935 2.733886 1.095690 2.158633 2.525435 18 B 4.706746 5.124457 2.637853 1.553536 2.065201 19 H 4.854367 5.140254 2.955730 2.378609 2.705309 20 H 5.611078 6.151358 3.685548 2.410365 2.856891 11 12 13 14 15 11 H 0.000000 12 H 2.575450 0.000000 13 H 2.335201 3.602141 0.000000 14 H 4.645115 5.357576 2.450684 0.000000 15 H 6.139722 5.801041 4.279276 2.479270 0.000000 16 H 6.111342 4.739911 4.941568 4.285449 2.484038 17 H 3.076038 1.747022 3.518918 5.337243 5.864925 18 B 2.236451 3.530810 2.831051 5.176868 6.755670 19 H 3.288242 3.889544 3.586255 5.716981 7.054258 20 H 2.649724 4.541373 3.060267 5.307716 7.219455 16 17 18 19 20 16 H 0.000000 17 H 4.865041 0.000000 18 B 6.718850 2.765219 0.000000 19 H 6.808659 2.614395 1.195023 0.000000 20 H 7.532659 3.937989 1.193465 2.052119 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7790972 1.0340379 0.8585233 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9601790970 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.90D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000064 0.000002 -0.000005 Rot= 1.000000 -0.000036 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402502789 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14418180D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.04D-09 5.19D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.82D-12 2.16D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.91D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000049736 0.000140054 0.000065145 2 6 0.000158773 0.000515181 0.000023974 3 6 0.000246920 0.000328358 -0.000157148 4 6 0.000101562 -0.000211386 -0.000313142 5 6 -0.000090816 -0.000503110 -0.000265864 6 6 -0.000171137 -0.000353506 -0.000097781 7 1 -0.000028284 -0.000045924 -0.000005578 8 6 -0.000062548 -0.000654411 -0.000163030 9 6 -0.000307745 0.000690857 -0.000052012 10 1 0.000057520 0.000226433 0.000000709 11 1 0.000119245 -0.000025766 -0.000103511 12 1 0.000034170 -0.000095225 0.000031274 13 1 0.000013670 -0.000033708 -0.000036507 14 1 0.000034984 0.000049884 -0.000016306 15 1 0.000020428 0.000079465 0.000011017 16 1 -0.000011188 0.000023444 0.000019001 17 1 -0.000038545 -0.000089402 -0.000057206 18 5 -0.000083610 0.000042118 0.000917397 19 1 -0.000618537 0.000217673 0.000616690 20 1 0.000674876 -0.000301028 -0.000417120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917397 RMS 0.000279753 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000890( 1) 3 C 2 0.000003( 2) 1 0.001802( 20) 4 C 3 -0.001135( 3) 2 -0.001120( 21) 1 0.004613( 38) 0 5 C 4 -0.001337( 4) 3 -0.002328( 22) 2 0.002528( 39) 0 6 C 1 0.000844( 5) 2 0.002092( 23) 3 0.002807( 40) 0 7 H 6 0.000005( 6) 1 -0.000058( 24) 2 -0.000082( 41) 0 8 C 5 -0.000514( 7) 6 0.003100( 25) 1 0.001137( 42) 0 9 C 8 -0.000238( 8) 5 -0.001070( 26) 6 -0.002822( 43) 0 10 H 9 -0.000057( 9) 8 0.000021( 27) 5 0.000406( 44) 0 11 H 9 -0.000081( 10) 8 0.000274( 28) 5 0.000057( 45) 0 12 H 8 -0.000035( 11) 5 0.000065( 29) 6 -0.000177( 46) 0 13 H 4 -0.000007( 12) 5 -0.000078( 30) 6 -0.000060( 47) 0 14 H 3 -0.000016( 13) 4 -0.000071( 31) 5 0.000089( 48) 0 15 H 2 -0.000012( 14) 1 0.000040( 32) 6 -0.000141( 49) 0 16 H 1 0.000000( 15) 2 -0.000045( 33) 3 0.000041( 50) 0 17 H 8 -0.000092( 16) 2 0.000034( 34) 3 -0.000214( 51) 0 18 B 9 -0.000093( 17) 2 -0.001177( 35) 3 0.003015( 52) 0 19 H 18 -0.000802( 18) 1 -0.001224( 36) 2 0.001284( 53) 0 20 H 18 -0.000481( 19) 19 -0.001121( 37) 1 -0.000918( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004612922 RMS 0.001303596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt287 Step number 1 out of a maximum of 20 Point Number: 287 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.41981 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455588 -0.161675 -0.186124 2 6 0 -2.335525 -0.063821 1.198593 3 6 0 -1.071418 0.014425 1.766144 4 6 0 0.066833 -0.015931 0.959987 5 6 0 -0.037095 -0.126955 -0.426419 6 6 0 -1.320209 -0.192160 -0.982952 7 1 0 -1.425863 -0.278265 -2.059748 8 6 0 1.162984 -0.210650 -1.353990 9 6 0 2.534571 -0.275024 -0.663374 10 1 0 3.281499 -0.553218 -1.433728 11 1 0 2.572926 -1.087932 0.066875 12 1 0 1.024866 -1.091028 -1.990336 13 1 0 1.040919 0.029863 1.432213 14 1 0 -0.962826 0.093313 2.841673 15 1 0 -3.219525 -0.048488 1.824812 16 1 0 -3.436415 -0.219624 -0.643795 17 1 0 1.144492 0.651491 -2.029949 18 5 0 3.141047 1.062999 -0.158649 19 1 0 2.969061 2.060338 -0.794066 20 1 0 3.842022 1.116908 0.805769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.399644 1.387877 0.000000 4 C 2.774423 2.414654 1.395144 0.000000 5 C 2.430649 2.815570 2.428404 1.394722 0.000000 6 C 1.387425 2.409663 2.768050 2.393732 1.400129 7 H 2.141119 3.389728 3.853407 3.378722 2.149264 8 C 3.802680 4.333221 3.844275 2.567869 1.519073 9 C 5.014210 5.218177 4.357694 2.965158 2.586801 10 H 5.884215 6.222507 5.432245 4.043838 3.494201 11 H 5.119366 5.140280 4.169407 2.868333 2.824717 12 H 4.028950 4.745172 4.441574 3.282997 2.122036 13 H 3.857624 3.385813 2.138625 1.083484 2.154349 14 H 3.385397 2.146790 1.083872 2.147760 3.403810 15 H 2.154130 1.083439 2.149829 3.398402 3.898982 16 H 1.083901 2.151889 3.384641 3.858284 3.407523 17 H 4.125713 4.800591 4.441445 3.247540 2.138559 18 B 5.729127 5.753666 4.748599 3.444738 3.404156 19 H 5.893535 6.051561 5.202491 3.976245 3.735826 20 H 6.502193 6.301628 5.126371 3.944509 4.255941 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.510828 2.684175 0.000000 9 C 3.868892 4.199394 1.536992 0.000000 10 H 4.637810 4.756760 2.147514 1.108485 0.000000 11 H 4.130501 4.600913 2.185501 1.093413 1.743503 12 H 2.705949 2.582920 1.095024 2.169309 2.385675 13 H 3.384855 4.286461 2.799227 2.591416 3.684264 14 H 3.851879 4.937246 4.713284 4.965160 6.058989 15 H 3.392872 4.284837 5.416407 6.273118 7.289455 16 H 2.143388 2.459813 4.653915 5.971275 6.772418 17 H 2.807615 2.733507 1.095696 2.158305 2.524600 18 B 4.707196 5.125410 2.638893 1.553340 2.063422 19 H 4.848429 5.136767 2.955134 2.379029 2.708775 20 H 5.617989 6.156972 3.688389 2.409416 2.849360 11 12 13 14 15 11 H 0.000000 12 H 2.574610 0.000000 13 H 2.336806 3.601458 0.000000 14 H 4.647191 5.357415 2.450632 0.000000 15 H 6.141928 5.801474 4.279212 2.479275 0.000000 16 H 6.113198 4.740838 4.941515 4.285447 2.484019 17 H 3.076148 1.747069 3.519051 5.337139 5.864623 18 B 2.236096 3.531732 2.829973 5.175325 6.754731 19 H 3.287818 3.891281 3.577273 5.705044 7.043030 20 H 2.649130 4.541977 3.069247 5.317820 7.229249 16 17 18 19 20 16 H 0.000000 17 H 4.864666 0.000000 18 B 6.718890 2.767189 0.000000 19 H 6.800804 2.615590 1.194998 0.000000 20 H 7.540769 3.941393 1.193472 2.052217 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7786283 1.0341541 0.8585620 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9661112820 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.90D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000063 0.000003 -0.000005 Rot= 1.000000 -0.000037 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402556745 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14355626D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.71D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 4.10D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.05D-09 5.16D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.85D-12 2.16D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.94D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000048863 0.000138465 0.000062858 2 6 0.000152190 0.000513496 0.000021996 3 6 0.000237468 0.000322041 -0.000151585 4 6 0.000097124 -0.000214948 -0.000300216 5 6 -0.000088280 -0.000498666 -0.000253253 6 6 -0.000165419 -0.000353319 -0.000093035 7 1 -0.000027293 -0.000045737 -0.000005238 8 6 -0.000059863 -0.000627035 -0.000152373 9 6 -0.000276803 0.000665960 -0.000072512 10 1 0.000054331 0.000218339 -0.000002606 11 1 0.000117973 -0.000024950 -0.000102625 12 1 0.000033740 -0.000090867 0.000029700 13 1 0.000013159 -0.000033470 -0.000035192 14 1 0.000033655 0.000049193 -0.000015785 15 1 0.000019604 0.000079513 0.000010418 16 1 -0.000010876 0.000023307 0.000018311 17 1 -0.000038334 -0.000085581 -0.000054277 18 5 -0.000091533 0.000044053 0.000897412 19 1 -0.000595622 0.000206584 0.000608166 20 1 0.000643642 -0.000286376 -0.000410163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897412 RMS 0.000271745 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000849( 1) 3 C 2 0.000007( 2) 1 0.001737( 20) 4 C 3 -0.001081( 3) 2 -0.001056( 21) 1 0.004495( 38) 0 5 C 4 -0.001279( 4) 3 -0.002216( 22) 2 0.002474( 39) 0 6 C 1 0.000802( 5) 2 0.001997( 23) 3 0.002687( 40) 0 7 H 6 0.000005( 6) 1 -0.000056( 24) 2 -0.000082( 41) 0 8 C 5 -0.000490( 7) 6 0.002958( 25) 1 0.001171( 42) 0 9 C 8 -0.000232( 8) 5 -0.000986( 26) 6 -0.002747( 43) 0 10 H 9 -0.000054( 9) 8 0.000014( 27) 5 0.000392( 44) 0 11 H 9 -0.000080( 10) 8 0.000271( 28) 5 0.000056( 45) 0 12 H 8 -0.000033( 11) 5 0.000064( 29) 6 -0.000169( 46) 0 13 H 4 -0.000007( 12) 5 -0.000075( 30) 6 -0.000060( 47) 0 14 H 3 -0.000015( 13) 4 -0.000069( 31) 5 0.000088( 48) 0 15 H 2 -0.000012( 14) 1 0.000038( 32) 6 -0.000141( 49) 0 16 H 1 0.000000( 15) 2 -0.000044( 33) 3 0.000041( 50) 0 17 H 8 -0.000088( 16) 2 0.000027( 34) 3 -0.000206( 51) 0 18 B 9 -0.000087( 17) 2 -0.001211( 35) 3 0.002956( 52) 0 19 H 18 -0.000783( 18) 1 -0.001148( 36) 2 0.001217( 53) 0 20 H 18 -0.000470( 19) 19 -0.001076( 37) 1 -0.000868( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004494804 RMS 0.001260668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt288 Step number 1 out of a maximum of 20 Point Number: 288 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.45960 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455652 -0.161491 -0.186042 2 6 0 -2.335326 -0.063136 1.198621 3 6 0 -1.071107 0.014851 1.765945 4 6 0 0.066960 -0.016220 0.959594 5 6 0 -0.037211 -0.127619 -0.426749 6 6 0 -1.320426 -0.192633 -0.983073 7 1 0 -1.426289 -0.278991 -2.059829 8 6 0 1.162907 -0.211471 -1.354187 9 6 0 2.534219 -0.274147 -0.663484 10 1 0 3.282364 -0.549810 -1.433820 11 1 0 2.574792 -1.088347 0.065267 12 1 0 1.025393 -1.092446 -1.989879 13 1 0 1.041128 0.029331 1.431665 14 1 0 -0.962301 0.094090 2.841427 15 1 0 -3.219221 -0.047221 1.824974 16 1 0 -3.436586 -0.219254 -0.643509 17 1 0 1.143885 0.650162 -2.030791 18 5 0 3.140892 1.063039 -0.157366 19 1 0 2.959680 2.063836 -0.784682 20 1 0 3.852270 1.112446 0.799655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393357 0.000000 3 C 2.399649 1.387872 0.000000 4 C 2.774376 2.414604 1.395122 0.000000 5 C 2.430627 2.815550 2.428405 1.394708 0.000000 6 C 1.387432 2.409685 2.768088 2.393724 1.400130 7 H 2.141138 3.389755 3.853446 3.378721 2.149279 8 C 3.802766 4.333182 3.844121 2.567646 1.519031 9 C 5.013926 5.217704 4.357066 2.964502 2.586458 10 H 5.884945 6.222945 5.432316 4.043757 3.494570 11 H 5.121288 5.142452 4.171563 2.870278 2.826241 12 H 4.029663 4.745571 4.441580 3.282719 2.122120 13 H 3.857572 3.385749 2.138571 1.083479 2.154333 14 H 3.385408 2.146795 1.083872 2.147753 3.403810 15 H 2.154131 1.083439 2.149821 3.398357 3.898963 16 H 1.083902 2.151881 3.384637 3.858237 3.407511 17 H 4.125354 4.800292 4.441285 3.247496 2.138429 18 B 5.729014 5.752906 4.747500 3.444046 3.404492 19 H 5.885260 6.041076 5.191463 3.966984 3.729873 20 H 6.510330 6.310904 5.135958 3.953231 4.262615 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 C 2.510980 2.684478 0.000000 9 C 3.868730 4.199455 1.536716 0.000000 10 H 4.638580 4.757799 2.147770 1.108661 0.000000 11 H 4.132075 4.602145 2.185676 1.093456 1.742969 12 H 2.706693 2.584056 1.095048 2.169215 2.386959 13 H 3.384843 4.286459 2.798890 2.590573 3.683687 14 H 3.851916 4.937285 4.713072 4.964438 6.058838 15 H 3.392889 4.284859 5.416372 6.272638 7.289921 16 H 2.143396 2.459842 4.654079 5.971090 6.773341 17 H 2.807284 2.733123 1.095703 2.157986 2.523767 18 B 4.707638 5.126358 2.639920 1.553149 2.061705 19 H 4.842553 5.133378 2.954616 2.379469 2.712314 20 H 5.624778 6.162461 3.691133 2.408459 2.841883 11 12 13 14 15 11 H 0.000000 12 H 2.573767 0.000000 13 H 2.338456 3.600777 0.000000 14 H 4.649328 5.357267 2.450581 0.000000 15 H 6.144192 5.801926 4.279149 2.479281 0.000000 16 H 6.115092 4.741775 4.941463 4.285446 2.483999 17 H 3.076258 1.747110 3.519174 5.337015 5.864295 18 B 2.235731 3.532641 2.828883 5.173761 6.753768 19 H 3.287372 3.893081 3.568228 5.693022 7.031763 20 H 2.648540 4.542497 3.078164 5.327848 7.238928 16 17 18 19 20 16 H 0.000000 17 H 4.864272 0.000000 18 B 6.718915 2.769156 0.000000 19 H 6.792985 2.616940 1.194972 0.000000 20 H 7.548746 3.944677 1.193478 2.052312 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7781569 1.0342686 0.8585994 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9717778956 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.89D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000061 0.000004 -0.000005 Rot= 1.000000 -0.000037 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402608932 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14288525D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.87D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.09D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.06D-09 5.12D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.87D-12 2.16D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.98D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000047719 0.000136781 0.000060561 2 6 0.000145582 0.000511366 0.000020061 3 6 0.000227888 0.000315524 -0.000145770 4 6 0.000092858 -0.000218109 -0.000286847 5 6 -0.000085299 -0.000493556 -0.000240329 6 6 -0.000159260 -0.000352712 -0.000088007 7 1 -0.000026246 -0.000045510 -0.000004877 8 6 -0.000057201 -0.000599474 -0.000142337 9 6 -0.000245667 0.000640231 -0.000093741 10 1 0.000051098 0.000210055 -0.000006044 11 1 0.000116520 -0.000024154 -0.000101706 12 1 0.000033187 -0.000086475 0.000028064 13 1 0.000012657 -0.000033214 -0.000033813 14 1 0.000032297 0.000048455 -0.000015240 15 1 0.000018771 0.000079480 0.000009811 16 1 -0.000010530 0.000023143 0.000017599 17 1 -0.000038086 -0.000081711 -0.000051360 18 5 -0.000100297 0.000046015 0.000877376 19 1 -0.000572103 0.000195312 0.000598199 20 1 0.000611551 -0.000271448 -0.000401603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877376 RMS 0.000263603 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000806( 1) 3 C 2 0.000010( 2) 1 0.001662( 20) 4 C 3 -0.001026( 3) 2 -0.000997( 21) 1 0.004375( 38) 0 5 C 4 -0.001218( 4) 3 -0.002103( 22) 2 0.002418( 39) 0 6 C 1 0.000759( 5) 2 0.001898( 23) 3 0.002565( 40) 0 7 H 6 0.000005( 6) 1 -0.000054( 24) 2 -0.000081( 41) 0 8 C 5 -0.000466( 7) 6 0.002811( 25) 1 0.001203( 42) 0 9 C 8 -0.000227( 8) 5 -0.000903( 26) 6 -0.002671( 43) 0 10 H 9 -0.000050( 9) 8 0.000006( 27) 5 0.000378( 44) 0 11 H 9 -0.000080( 10) 8 0.000268( 28) 5 0.000055( 45) 0 12 H 8 -0.000031( 11) 5 0.000064( 29) 6 -0.000161( 46) 0 13 H 4 -0.000007( 12) 5 -0.000072( 30) 6 -0.000059( 47) 0 14 H 3 -0.000015( 13) 4 -0.000066( 31) 5 0.000087( 48) 0 15 H 2 -0.000011( 14) 1 0.000037( 32) 6 -0.000141( 49) 0 16 H 1 0.000000( 15) 2 -0.000042( 33) 3 0.000041( 50) 0 17 H 8 -0.000084( 16) 2 0.000021( 34) 3 -0.000198( 51) 0 18 B 9 -0.000082( 17) 2 -0.001249( 35) 3 0.002897( 52) 0 19 H 18 -0.000763( 18) 1 -0.001071( 36) 2 0.001149( 53) 0 20 H 18 -0.000457( 19) 19 -0.001028( 37) 1 -0.000817( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004374567 RMS 0.001216997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt289 Step number 1 out of a maximum of 20 Point Number: 289 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.49939 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455718 -0.161303 -0.185959 2 6 0 -2.335129 -0.062429 1.198648 3 6 0 -1.070798 0.015284 1.765747 4 6 0 0.067086 -0.016525 0.959206 5 6 0 -0.037327 -0.128299 -0.427074 6 6 0 -1.320642 -0.193121 -0.983191 7 1 0 -1.426713 -0.279741 -2.059906 8 6 0 1.162830 -0.212284 -1.354378 9 6 0 2.533897 -0.273274 -0.663628 10 1 0 3.283208 -0.546415 -1.433972 11 1 0 2.576701 -1.088765 0.063615 12 1 0 1.025929 -1.093842 -1.989433 13 1 0 1.041335 0.028784 1.431119 14 1 0 -0.961779 0.094884 2.841181 15 1 0 -3.218919 -0.045910 1.825132 16 1 0 -3.436757 -0.218874 -0.643224 17 1 0 1.143259 0.648849 -2.031615 18 5 0 3.140717 1.063083 -0.156068 19 1 0 2.950347 2.067280 -0.775134 20 1 0 3.862357 1.108068 0.793468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393361 0.000000 3 C 2.399655 1.387867 0.000000 4 C 2.774329 2.414555 1.395099 0.000000 5 C 2.430605 2.815529 2.428404 1.394692 0.000000 6 C 1.387439 2.409706 2.768125 2.393717 1.400131 7 H 2.141157 3.389781 3.853484 3.378721 2.149295 8 C 3.802853 4.333141 3.843964 2.567420 1.518987 9 C 5.013677 5.217273 4.356484 2.963894 2.586149 10 H 5.885670 6.223394 5.432410 4.043702 3.494941 11 H 5.123252 5.144680 4.173778 2.872272 2.827792 12 H 4.030386 4.745986 4.441599 3.282448 2.122205 13 H 3.857520 3.385686 2.138519 1.083475 2.154314 14 H 3.385419 2.146800 1.083872 2.147744 3.403808 15 H 2.154131 1.083439 2.149813 3.398312 3.898942 16 H 1.083902 2.151872 3.384633 3.858192 3.407499 17 H 4.124976 4.799968 4.441105 3.247442 2.138292 18 B 5.728883 5.752123 4.746379 3.443341 3.404820 19 H 5.877009 6.030566 5.180383 3.957697 3.723964 20 H 6.518332 6.320053 5.145437 3.961851 4.269176 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 C 2.511131 2.684782 0.000000 9 C 3.868594 4.199532 1.536450 0.000000 10 H 4.639338 4.758809 2.148018 1.108830 0.000000 11 H 4.133674 4.603388 2.185854 1.093499 1.742431 12 H 2.707438 2.585185 1.095072 2.169114 2.388204 13 H 3.384830 4.286456 2.798548 2.589777 3.683150 14 H 3.851954 4.937323 4.712858 4.963766 6.058722 15 H 3.392905 4.284881 5.416335 6.272202 7.290399 16 H 2.143404 2.459872 4.654243 5.970937 6.774252 17 H 2.806941 2.732734 1.095711 2.157677 2.522937 18 B 4.708069 5.127299 2.640936 1.552964 2.060055 19 H 4.836739 5.130087 2.954175 2.379928 2.715929 20 H 5.631438 6.167822 3.693781 2.407497 2.834470 11 12 13 14 15 11 H 0.000000 12 H 2.572922 0.000000 13 H 2.340156 3.600098 0.000000 14 H 4.651530 5.357134 2.450533 0.000000 15 H 6.146519 5.802397 4.279088 2.479286 0.000000 16 H 6.117026 4.742722 4.941411 4.285445 2.483980 17 H 3.076369 1.747146 3.519289 5.336872 5.863939 18 B 2.235358 3.533537 2.827780 5.172174 6.752776 19 H 3.286903 3.894945 3.559121 5.680916 7.020455 20 H 2.647957 4.542936 3.087008 5.337786 7.248481 16 17 18 19 20 16 H 0.000000 17 H 4.863858 0.000000 18 B 6.718921 2.771120 0.000000 19 H 6.785204 2.618445 1.194946 0.000000 20 H 7.556582 3.947844 1.193485 2.052404 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7776797 1.0343818 0.8586356 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9771564972 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.89D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000060 0.000005 -0.000006 Rot= 1.000000 -0.000038 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402659287 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14217040D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.86D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.09D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.06D-09 5.08D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.90D-12 2.15D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.01D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000046283 0.000135001 0.000058258 2 6 0.000138984 0.000508761 0.000018177 3 6 0.000218224 0.000308810 -0.000139721 4 6 0.000088797 -0.000220837 -0.000273071 5 6 -0.000081857 -0.000487762 -0.000227138 6 6 -0.000152650 -0.000351654 -0.000082708 7 1 -0.000025146 -0.000045240 -0.000004494 8 6 -0.000054558 -0.000571794 -0.000132992 9 6 -0.000214531 0.000613739 -0.000115540 10 1 0.000047840 0.000201617 -0.000009570 11 1 0.000114875 -0.000023380 -0.000100748 12 1 0.000032513 -0.000082059 0.000026367 13 1 0.000012166 -0.000032940 -0.000032373 14 1 0.000030915 0.000047670 -0.000014670 15 1 0.000017931 0.000079360 0.000009198 16 1 -0.000010148 0.000022952 0.000016864 17 1 -0.000037796 -0.000077798 -0.000048461 18 5 -0.000109926 0.000047961 0.000857291 19 1 -0.000548053 0.000183891 0.000586776 20 1 0.000578701 -0.000256298 -0.000391445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857291 RMS 0.000255361 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000762( 1) 3 C 2 0.000012( 2) 1 0.001578( 20) 4 C 3 -0.000970( 3) 2 -0.000943( 21) 1 0.004252( 38) 0 5 C 4 -0.001154( 4) 3 -0.001990( 22) 2 0.002361( 39) 0 6 C 1 0.000714( 5) 2 0.001795( 23) 3 0.002442( 40) 0 7 H 6 0.000004( 6) 1 -0.000051( 24) 2 -0.000081( 41) 0 8 C 5 -0.000443( 7) 6 0.002659( 25) 1 0.001233( 42) 0 9 C 8 -0.000224( 8) 5 -0.000821( 26) 6 -0.002591( 43) 0 10 H 9 -0.000047( 9) 8 -0.000001( 27) 5 0.000363( 44) 0 11 H 9 -0.000079( 10) 8 0.000264( 28) 5 0.000053( 45) 0 12 H 8 -0.000030( 11) 5 0.000062( 29) 6 -0.000152( 46) 0 13 H 4 -0.000006( 12) 5 -0.000069( 30) 6 -0.000059( 47) 0 14 H 3 -0.000014( 13) 4 -0.000063( 31) 5 0.000085( 48) 0 15 H 2 -0.000011( 14) 1 0.000035( 32) 6 -0.000141( 49) 0 16 H 1 0.000000( 15) 2 -0.000040( 33) 3 0.000041( 50) 0 17 H 8 -0.000081( 16) 2 0.000015( 34) 3 -0.000190( 51) 0 18 B 9 -0.000076( 17) 2 -0.001290( 35) 3 0.002837( 52) 0 19 H 18 -0.000741( 18) 1 -0.000994( 36) 2 0.001082( 53) 0 20 H 18 -0.000443( 19) 19 -0.000979( 37) 1 -0.000767( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004252204 RMS 0.001172751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt290 Step number 1 out of a maximum of 20 Point Number: 290 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.53918 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455783 -0.161110 -0.185877 2 6 0 -2.334933 -0.061698 1.198673 3 6 0 -1.070491 0.015724 1.765551 4 6 0 0.067211 -0.016844 0.958822 5 6 0 -0.037441 -0.128997 -0.427392 6 6 0 -1.320857 -0.193627 -0.983306 7 1 0 -1.427134 -0.280514 -2.059980 8 6 0 1.162754 -0.213088 -1.354563 9 6 0 2.533607 -0.272406 -0.663809 10 1 0 3.284028 -0.543034 -1.434192 11 1 0 2.578654 -1.089187 0.061917 12 1 0 1.026474 -1.095217 -1.988999 13 1 0 1.041543 0.028220 1.430578 14 1 0 -0.961261 0.095694 2.840935 15 1 0 -3.218620 -0.044550 1.825286 16 1 0 -3.436928 -0.218482 -0.642942 17 1 0 1.142615 0.647553 -2.032421 18 5 0 3.140520 1.063131 -0.154749 19 1 0 2.941061 2.070668 -0.765420 20 1 0 3.872272 1.103777 0.787223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393365 0.000000 3 C 2.399662 1.387861 0.000000 4 C 2.774284 2.414506 1.395076 0.000000 5 C 2.430584 2.815508 2.428401 1.394675 0.000000 6 C 1.387446 2.409728 2.768163 2.393710 1.400134 7 H 2.141176 3.389808 3.853523 3.378721 2.149313 8 C 3.802938 4.333099 3.843807 2.567193 1.518943 9 C 5.013464 5.216888 4.355954 2.963335 2.585875 10 H 5.886390 6.223856 5.432531 4.043674 3.495316 11 H 5.125260 5.146969 4.176057 2.874318 2.829372 12 H 4.031119 4.746417 4.441632 3.282182 2.122290 13 H 3.857468 3.385625 2.138469 1.083470 2.154292 14 H 3.385430 2.146805 1.083872 2.147736 3.403805 15 H 2.154132 1.083439 2.149805 3.398266 3.898921 16 H 1.083902 2.151864 3.384629 3.858147 3.407488 17 H 4.124576 4.799619 4.440905 3.247377 2.138150 18 B 5.728730 5.751311 4.745232 3.442618 3.405135 19 H 5.868783 6.020029 5.169250 3.948383 3.718099 20 H 6.526189 6.329062 5.154793 3.970356 4.275615 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 C 2.511282 2.685085 0.000000 9 C 3.868486 4.199622 1.536196 0.000000 10 H 4.640081 4.759787 2.148257 1.108990 0.000000 11 H 4.135300 4.604643 2.186033 1.093544 1.741889 12 H 2.708181 2.586304 1.095095 2.169008 2.389408 13 H 3.384817 4.286453 2.798202 2.589033 3.682659 14 H 3.851991 4.937361 4.712642 4.963148 6.058644 15 H 3.392922 4.284903 5.416298 6.271813 7.290892 16 H 2.143413 2.459902 4.654408 5.970815 6.775150 17 H 2.806585 2.732339 1.095718 2.157378 2.522107 18 B 4.708485 5.128231 2.641940 1.552786 2.058478 19 H 4.830988 5.126896 2.953812 2.380407 2.719617 20 H 5.637963 6.173049 3.696332 2.406533 2.827137 11 12 13 14 15 11 H 0.000000 12 H 2.572072 0.000000 13 H 2.341910 3.599423 0.000000 14 H 4.653803 5.357016 2.450486 0.000000 15 H 6.148912 5.802886 4.279028 2.479290 0.000000 16 H 6.119002 4.743679 4.941361 4.285444 2.483960 17 H 3.076479 1.747175 3.519397 5.336707 5.863556 18 B 2.234975 3.534421 2.826661 5.170558 6.751753 19 H 3.286413 3.896872 3.549953 5.668724 7.009106 20 H 2.647378 4.543298 3.095765 5.347617 7.257891 16 17 18 19 20 16 H 0.000000 17 H 4.863423 0.000000 18 B 6.718905 2.773082 0.000000 19 H 6.777458 2.620106 1.194919 0.000000 20 H 7.564268 3.950894 1.193493 2.052494 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7771928 1.0344943 0.8586709 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9822262378 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.89D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000059 0.000006 -0.000006 Rot= 1.000000 -0.000038 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402707748 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14392297D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.86D-02 5.70D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.34D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.07D-09 5.08D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.93D-12 2.15D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.05D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000044530 0.000133128 0.000055957 2 6 0.000132438 0.000505645 0.000016352 3 6 0.000208527 0.000301902 -0.000133455 4 6 0.000084976 -0.000223096 -0.000258934 5 6 -0.000077936 -0.000481263 -0.000213731 6 6 -0.000145581 -0.000350110 -0.000077154 7 1 -0.000023992 -0.000044923 -0.000004092 8 6 -0.000051929 -0.000544072 -0.000124410 9 6 -0.000183609 0.000586559 -0.000137728 10 1 0.000044579 0.000193060 -0.000013152 11 1 0.000113030 -0.000022631 -0.000099745 12 1 0.000031717 -0.000077629 0.000024607 13 1 0.000011688 -0.000032644 -0.000030875 14 1 0.000029514 0.000046836 -0.000014078 15 1 0.000017090 0.000079144 0.000008579 16 1 -0.000009730 0.000022733 0.000016110 17 1 -0.000037461 -0.000073851 -0.000045592 18 5 -0.000120444 0.000049843 0.000837159 19 1 -0.000523551 0.000172353 0.000573887 20 1 0.000545203 -0.000240984 -0.000379706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837159 RMS 0.000247051 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000715( 1) 3 C 2 0.000013( 2) 1 0.001484( 20) 4 C 3 -0.000912( 3) 2 -0.000894( 21) 1 0.004128( 38) 0 5 C 4 -0.001088( 4) 3 -0.001878( 22) 2 0.002302( 39) 0 6 C 1 0.000668( 5) 2 0.001688( 23) 3 0.002316( 40) 0 7 H 6 0.000004( 6) 1 -0.000049( 24) 2 -0.000080( 41) 0 8 C 5 -0.000420( 7) 6 0.002502( 25) 1 0.001261( 42) 0 9 C 8 -0.000221( 8) 5 -0.000740( 26) 6 -0.002510( 43) 0 10 H 9 -0.000043( 9) 8 -0.000009( 27) 5 0.000348( 44) 0 11 H 9 -0.000079( 10) 8 0.000260( 28) 5 0.000052( 45) 0 12 H 8 -0.000028( 11) 5 0.000061( 29) 6 -0.000144( 46) 0 13 H 4 -0.000006( 12) 5 -0.000066( 30) 6 -0.000058( 47) 0 14 H 3 -0.000014( 13) 4 -0.000060( 31) 5 0.000084( 48) 0 15 H 2 -0.000010( 14) 1 0.000033( 32) 6 -0.000140( 49) 0 16 H 1 0.000000( 15) 2 -0.000039( 33) 3 0.000040( 50) 0 17 H 8 -0.000077( 16) 2 0.000009( 34) 3 -0.000182( 51) 0 18 B 9 -0.000071( 17) 2 -0.001335( 35) 3 0.002776( 52) 0 19 H 18 -0.000718( 18) 1 -0.000918( 36) 2 0.001013( 53) 0 20 H 18 -0.000428( 19) 19 -0.000928( 37) 1 -0.000716( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004127713 RMS 0.001128122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt291 Step number 1 out of a maximum of 20 Point Number: 291 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.57897 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455848 -0.160911 -0.185795 2 6 0 -2.334739 -0.060942 1.198696 3 6 0 -1.070185 0.016172 1.765355 4 6 0 0.067336 -0.017180 0.958444 5 6 0 -0.037555 -0.129714 -0.427702 6 6 0 -1.321070 -0.194151 -0.983418 7 1 0 -1.427552 -0.281314 -2.060049 8 6 0 1.162679 -0.213884 -1.354744 9 6 0 2.533351 -0.271543 -0.664032 10 1 0 3.284825 -0.539664 -1.434484 11 1 0 2.580654 -1.089615 0.060165 12 1 0 1.027026 -1.096570 -1.988579 13 1 0 1.041751 0.027638 1.430041 14 1 0 -0.960746 0.096524 2.840690 15 1 0 -3.218324 -0.043139 1.825435 16 1 0 -3.437098 -0.218077 -0.642661 17 1 0 1.141950 0.646273 -2.033211 18 5 0 3.140297 1.063184 -0.153408 19 1 0 2.931823 2.073996 -0.755543 20 1 0 3.882001 1.099579 0.780934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393369 0.000000 3 C 2.399669 1.387857 0.000000 4 C 2.774239 2.414456 1.395053 0.000000 5 C 2.430563 2.815485 2.428397 1.394657 0.000000 6 C 1.387454 2.409749 2.768200 2.393704 1.400137 7 H 2.141196 3.389834 3.853561 3.378721 2.149332 8 C 3.803024 4.333057 3.843648 2.566965 1.518898 9 C 5.013289 5.216552 4.355477 2.962830 2.585638 10 H 5.887105 6.224332 5.432683 4.043678 3.495694 11 H 5.127314 5.149322 4.178405 2.876420 2.830979 12 H 4.031861 4.746863 4.441679 3.281925 2.122375 13 H 3.857419 3.385565 2.138420 1.083465 2.154268 14 H 3.385441 2.146810 1.083871 2.147727 3.403800 15 H 2.154132 1.083439 2.149797 3.398221 3.898899 16 H 1.083903 2.151856 3.384626 3.858103 3.407479 17 H 4.124154 4.799244 4.440684 3.247302 2.138000 18 B 5.728552 5.750467 4.744054 3.441874 3.405435 19 H 5.860582 6.009466 5.158065 3.939042 3.712280 20 H 6.533891 6.337917 5.164010 3.978735 4.281925 6 7 8 9 10 6 C 0.000000 7 H 1.085390 0.000000 8 C 2.511430 2.685386 0.000000 9 C 3.868406 4.199728 1.535953 0.000000 10 H 4.640809 4.760732 2.148487 1.109143 0.000000 11 H 4.136953 4.605907 2.186213 1.093591 1.741344 12 H 2.708923 2.587412 1.095118 2.168896 2.390569 13 H 3.384804 4.286448 2.797854 2.588344 3.682216 14 H 3.852029 4.937399 4.712426 4.962587 6.058608 15 H 3.392938 4.284925 5.416261 6.271474 7.291403 16 H 2.143423 2.459933 4.654571 5.970727 6.776035 17 H 2.806216 2.731936 1.095726 2.157089 2.521276 18 B 4.708886 5.129152 2.642931 1.552616 2.056980 19 H 4.825299 5.123804 2.953525 2.380905 2.723379 20 H 5.644345 6.178139 3.698786 2.405568 2.819897 11 12 13 14 15 11 H 0.000000 12 H 2.571218 0.000000 13 H 2.343723 3.598753 0.000000 14 H 4.656153 5.356916 2.450443 0.000000 15 H 6.151377 5.803397 4.278970 2.479295 0.000000 16 H 6.121020 4.744644 4.941311 4.285443 2.483941 17 H 3.076589 1.747198 3.519498 5.336522 5.863141 18 B 2.234582 3.535294 2.825520 5.168909 6.750691 19 H 3.285899 3.898861 3.540725 5.656446 6.997714 20 H 2.646806 4.543584 3.104419 5.357324 7.267145 16 17 18 19 20 16 H 0.000000 17 H 4.862964 0.000000 18 B 6.718864 2.775043 0.000000 19 H 6.769749 2.621922 1.194892 0.000000 20 H 7.571793 3.953831 1.193501 2.052581 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7766922 1.0346066 0.8587054 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9869688204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.88D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000057 0.000008 -0.000006 Rot= 1.000000 -0.000038 -0.000020 0.000001 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402754263 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14610289D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.85D-02 5.69D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.34D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.08D-09 5.11D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.95D-12 2.14D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.09D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000042439 0.000131162 0.000053666 2 6 0.000125990 0.000501979 0.000014593 3 6 0.000198853 0.000294803 -0.000126998 4 6 0.000081431 -0.000224849 -0.000244491 5 6 -0.000073526 -0.000474040 -0.000200171 6 6 -0.000138052 -0.000348044 -0.000071366 7 1 -0.000022787 -0.000044555 -0.000003671 8 6 -0.000049313 -0.000516384 -0.000116656 9 6 -0.000153129 0.000558774 -0.000160100 10 1 0.000041338 0.000184427 -0.000016748 11 1 0.000110978 -0.000021911 -0.000098693 12 1 0.000030800 -0.000073197 0.000022786 13 1 0.000011228 -0.000032325 -0.000029323 14 1 0.000028101 0.000045952 -0.000013466 15 1 0.000016253 0.000078826 0.000007958 16 1 -0.000009273 0.000022486 0.000015338 17 1 -0.000037074 -0.000069878 -0.000042759 18 5 -0.000131876 0.000051609 0.000816979 19 1 -0.000498684 0.000160736 0.000559537 20 1 0.000511182 -0.000225571 -0.000366416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816979 RMS 0.000238711 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000667( 1) 3 C 2 0.000014( 2) 1 0.001380( 20) 4 C 3 -0.000854( 3) 2 -0.000850( 21) 1 0.004001( 38) 0 5 C 4 -0.001019( 4) 3 -0.001767( 22) 2 0.002241( 39) 0 6 C 1 0.000621( 5) 2 0.001578( 23) 3 0.002190( 40) 0 7 H 6 0.000003( 6) 1 -0.000047( 24) 2 -0.000079( 41) 0 8 C 5 -0.000399( 7) 6 0.002341( 25) 1 0.001287( 42) 0 9 C 8 -0.000220( 8) 5 -0.000661( 26) 6 -0.002427( 43) 0 10 H 9 -0.000039( 9) 8 -0.000017( 27) 5 0.000333( 44) 0 11 H 9 -0.000078( 10) 8 0.000255( 28) 5 0.000051( 45) 0 12 H 8 -0.000026( 11) 5 0.000060( 29) 6 -0.000136( 46) 0 13 H 4 -0.000005( 12) 5 -0.000063( 30) 6 -0.000057( 47) 0 14 H 3 -0.000013( 13) 4 -0.000057( 31) 5 0.000082( 48) 0 15 H 2 -0.000010( 14) 1 0.000031( 32) 6 -0.000140( 49) 0 16 H 1 0.000000( 15) 2 -0.000037( 33) 3 0.000040( 50) 0 17 H 8 -0.000073( 16) 2 0.000003( 34) 3 -0.000174( 51) 0 18 B 9 -0.000066( 17) 2 -0.001383( 35) 3 0.002713( 52) 0 19 H 18 -0.000694( 18) 1 -0.000841( 36) 2 0.000946( 53) 0 20 H 18 -0.000411( 19) 19 -0.000876( 37) 1 -0.000665( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004001098 RMS 0.001083328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt292 Step number 1 out of a maximum of 20 Point Number: 292 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.61876 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455913 -0.160707 -0.185713 2 6 0 -2.334546 -0.060158 1.198718 3 6 0 -1.069881 0.016629 1.765162 4 6 0 0.067461 -0.017534 0.958072 5 6 0 -0.037666 -0.130452 -0.428006 6 6 0 -1.321281 -0.194695 -0.983525 7 1 0 -1.427965 -0.282142 -2.060114 8 6 0 1.162605 -0.214673 -1.354922 9 6 0 2.533132 -0.270685 -0.664299 10 1 0 3.285598 -0.536305 -1.434857 11 1 0 2.582704 -1.090049 0.058356 12 1 0 1.027585 -1.097902 -1.988174 13 1 0 1.041960 0.027036 1.429510 14 1 0 -0.960235 0.097373 2.840445 15 1 0 -3.218030 -0.041671 1.825579 16 1 0 -3.437267 -0.217660 -0.642382 17 1 0 1.141263 0.645010 -2.033984 18 5 0 3.140044 1.063242 -0.152041 19 1 0 2.922633 2.077263 -0.745504 20 1 0 3.891528 1.095479 0.774619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393373 0.000000 3 C 2.399676 1.387852 0.000000 4 C 2.774195 2.414408 1.395029 0.000000 5 C 2.430543 2.815463 2.428391 1.394638 0.000000 6 C 1.387462 2.409770 2.768237 2.393698 1.400141 7 H 2.141216 3.389860 3.853598 3.378722 2.149353 8 C 3.803108 4.333015 3.843490 2.566738 1.518853 9 C 5.013153 5.216267 4.355058 2.962382 2.585440 10 H 5.887816 6.224825 5.432867 4.043716 3.496076 11 H 5.129416 5.151743 4.180825 2.878581 2.832616 12 H 4.032612 4.747327 4.441741 3.281676 2.122462 13 H 3.857370 3.385507 2.138373 1.083461 2.154242 14 H 3.385453 2.146815 1.083871 2.147718 3.403794 15 H 2.154133 1.083439 2.149789 3.398176 3.898877 16 H 1.083903 2.151847 3.384623 3.858060 3.407470 17 H 4.123707 4.798841 4.440442 3.247216 2.137844 18 B 5.728344 5.749584 4.742840 3.441104 3.405716 19 H 5.852404 5.998875 5.146826 3.929676 3.706505 20 H 6.541425 6.346602 5.173071 3.986971 4.288097 6 7 8 9 10 6 C 0.000000 7 H 1.085391 0.000000 8 C 2.511577 2.685684 0.000000 9 C 3.868355 4.199847 1.535722 0.000000 10 H 4.641522 4.761640 2.148706 1.109287 0.000000 11 H 4.138632 4.607179 2.186394 1.093639 1.740797 12 H 2.709663 2.588506 1.095140 2.168779 2.391688 13 H 3.384790 4.286443 2.797505 2.587715 3.681828 14 H 3.852065 4.937437 4.712210 4.962088 6.058618 15 H 3.392955 4.284947 5.416223 6.271188 7.291932 16 H 2.143433 2.459963 4.654734 5.970675 6.776907 17 H 2.805831 2.731524 1.095735 2.156810 2.520442 18 B 4.709266 5.130059 2.643909 1.552454 2.055566 19 H 4.819673 5.120810 2.953314 2.381421 2.727212 20 H 5.650574 6.183086 3.701144 2.404606 2.812766 11 12 13 14 15 11 H 0.000000 12 H 2.570358 0.000000 13 H 2.345599 3.598090 0.000000 14 H 4.658585 5.356834 2.450402 0.000000 15 H 6.153917 5.803928 4.278914 2.479299 0.000000 16 H 6.123084 4.745618 4.941263 4.285442 2.483922 17 H 3.076697 1.747215 3.519594 5.336315 5.862695 18 B 2.234180 3.536157 2.824356 5.167221 6.749587 19 H 3.285363 3.900911 3.531437 5.644082 6.986279 20 H 2.646240 4.543799 3.112955 5.366885 7.276224 16 17 18 19 20 16 H 0.000000 17 H 4.862478 0.000000 18 B 6.718792 2.777004 0.000000 19 H 6.762074 2.623892 1.194865 0.000000 20 H 7.579147 3.956656 1.193510 2.052664 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7761734 1.0347195 0.8587394 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9913697531 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.88D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000056 0.000009 -0.000007 Rot= 1.000000 -0.000039 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402798782 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14819272D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.85D-02 5.69D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 4.07D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.34D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.08D-09 5.14D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.97D-12 2.14D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.12D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000039990 0.000129104 0.000051394 2 6 0.000119693 0.000497724 0.000012908 3 6 0.000189269 0.000287518 -0.000120379 4 6 0.000078203 -0.000226056 -0.000229806 5 6 -0.000068622 -0.000466076 -0.000186528 6 6 -0.000130067 -0.000345416 -0.000065369 7 1 -0.000021534 -0.000044131 -0.000003234 8 6 -0.000046708 -0.000488815 -0.000109790 9 6 -0.000123338 0.000530476 -0.000182422 10 1 0.000038139 0.000175762 -0.000020317 11 1 0.000108710 -0.000021224 -0.000097583 12 1 0.000029767 -0.000068776 0.000020905 13 1 0.000010787 -0.000031981 -0.000027723 14 1 0.000026685 0.000045017 -0.000012836 15 1 0.000015425 0.000078397 0.000007337 16 1 -0.000008778 0.000022209 0.000014552 17 1 -0.000036631 -0.000065891 -0.000039973 18 5 -0.000144242 0.000053204 0.000796754 19 1 -0.000473542 0.000149082 0.000543739 20 1 0.000476773 -0.000210126 -0.000351627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796754 RMS 0.000230379 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000618( 1) 3 C 2 0.000013( 2) 1 0.001267( 20) 4 C 3 -0.000795( 3) 2 -0.000814( 21) 1 0.003872( 38) 0 5 C 4 -0.000949( 4) 3 -0.001659( 22) 2 0.002179( 39) 0 6 C 1 0.000573( 5) 2 0.001465( 23) 3 0.002064( 40) 0 7 H 6 0.000003( 6) 1 -0.000044( 24) 2 -0.000079( 41) 0 8 C 5 -0.000378( 7) 6 0.002177( 25) 1 0.001310( 42) 0 9 C 8 -0.000220( 8) 5 -0.000586( 26) 6 -0.002342( 43) 0 10 H 9 -0.000035( 9) 8 -0.000024( 27) 5 0.000318( 44) 0 11 H 9 -0.000078( 10) 8 0.000250( 28) 5 0.000050( 45) 0 12 H 8 -0.000024( 11) 5 0.000058( 29) 6 -0.000128( 46) 0 13 H 4 -0.000005( 12) 5 -0.000060( 30) 6 -0.000057( 47) 0 14 H 3 -0.000012( 13) 4 -0.000054( 31) 5 0.000080( 48) 0 15 H 2 -0.000010( 14) 1 0.000029( 32) 6 -0.000139( 49) 0 16 H 1 0.000000( 15) 2 -0.000035( 33) 3 0.000039( 50) 0 17 H 8 -0.000069( 16) 2 -0.000002( 34) 3 -0.000165( 51) 0 18 B 9 -0.000060( 17) 2 -0.001434( 35) 3 0.002649( 52) 0 19 H 18 -0.000668( 18) 1 -0.000766( 36) 2 0.000878( 53) 0 20 H 18 -0.000392( 19) 19 -0.000822( 37) 1 -0.000615( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003872373 RMS 0.001038615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt293 Step number 1 out of a maximum of 20 Point Number: 293 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.65855 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455977 -0.160497 -0.185630 2 6 0 -2.334355 -0.059344 1.198738 3 6 0 -1.069578 0.017095 1.764969 4 6 0 0.067587 -0.017906 0.957707 5 6 0 -0.037774 -0.131210 -0.428301 6 6 0 -1.321488 -0.195260 -0.983627 7 1 0 -1.428373 -0.283001 -2.060173 8 6 0 1.162531 -0.215454 -1.355097 9 6 0 2.532949 -0.269833 -0.664616 10 1 0 3.286346 -0.532954 -1.435316 11 1 0 2.584806 -1.090492 0.056482 12 1 0 1.028149 -1.099210 -1.987787 13 1 0 1.042170 0.026412 1.428984 14 1 0 -0.959727 0.098244 2.840202 15 1 0 -3.217738 -0.040142 1.825719 16 1 0 -3.437435 -0.217228 -0.642105 17 1 0 1.140552 0.643765 -2.034740 18 5 0 3.139756 1.063305 -0.150645 19 1 0 2.913493 2.080465 -0.735306 20 1 0 3.900835 1.091482 0.768297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393377 0.000000 3 C 2.399683 1.387848 0.000000 4 C 2.774153 2.414360 1.395006 0.000000 5 C 2.430525 2.815440 2.428384 1.394617 0.000000 6 C 1.387470 2.409790 2.768273 2.393692 1.400146 7 H 2.141235 3.389886 3.853636 3.378723 2.149375 8 C 3.803192 4.332973 3.843332 2.566513 1.518809 9 C 5.013059 5.216037 4.354700 2.961994 2.585281 10 H 5.888523 6.225337 5.433088 4.043790 3.496462 11 H 5.131569 5.154237 4.183324 2.880805 2.834283 12 H 4.033372 4.747810 4.441821 3.281437 2.122548 13 H 3.857323 3.385452 2.138329 1.083457 2.154213 14 H 3.385464 2.146820 1.083871 2.147709 3.403786 15 H 2.154133 1.083439 2.149781 3.398132 3.898855 16 H 1.083904 2.151840 3.384621 3.858018 3.407463 17 H 4.123234 4.798407 4.440178 3.247121 2.137682 18 B 5.728101 5.748657 4.741585 3.440303 3.405974 19 H 5.844250 5.988256 5.135536 3.920285 3.700775 20 H 6.548777 6.355098 5.181956 3.995048 4.294120 6 7 8 9 10 6 C 0.000000 7 H 1.085391 0.000000 8 C 2.511722 2.685978 0.000000 9 C 3.868335 4.199980 1.535503 0.000000 10 H 4.642218 4.762510 2.148914 1.109422 0.000000 11 H 4.140338 4.608457 2.186576 1.093688 1.740249 12 H 2.710398 2.589583 1.095162 2.168656 2.392764 13 H 3.384776 4.286437 2.797159 2.587151 3.681499 14 H 3.852101 4.937474 4.711997 4.961655 6.058679 15 H 3.392971 4.284969 5.416187 6.270959 7.292484 16 H 2.143444 2.459995 4.654895 5.970658 6.777764 17 H 2.805430 2.731102 1.095743 2.156541 2.519604 18 B 4.709622 5.130950 2.644873 1.552301 2.054242 19 H 4.814109 5.117914 2.953177 2.381955 2.731115 20 H 5.656642 6.187884 3.703403 2.403649 2.805762 11 12 13 14 15 11 H 0.000000 12 H 2.569493 0.000000 13 H 2.347544 3.597436 0.000000 14 H 4.661106 5.356774 2.450365 0.000000 15 H 6.156538 5.804482 4.278860 2.479302 0.000000 16 H 6.125194 4.746598 4.941217 4.285442 2.483904 17 H 3.076804 1.747226 3.519686 5.336086 5.862215 18 B 2.233767 3.537011 2.823162 5.165488 6.748433 19 H 3.284804 3.903020 3.522093 5.631633 6.974799 20 H 2.645680 4.543947 3.121354 5.376279 7.285108 16 17 18 19 20 16 H 0.000000 17 H 4.861965 0.000000 18 B 6.718686 2.778965 0.000000 19 H 6.754433 2.626015 1.194838 0.000000 20 H 7.586314 3.959372 1.193520 2.052743 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7756314 1.0348340 0.8587733 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9954199523 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.88D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000054 0.000010 -0.000007 Rot= 1.000000 -0.000039 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402841269 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15019013D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.84D-02 5.68D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.06D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.09D-09 5.17D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.00D-12 2.17D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.15D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000037163 0.000126954 0.000049149 2 6 0.000113607 0.000492832 0.000011306 3 6 0.000179848 0.000280050 -0.000113631 4 6 0.000075331 -0.000226675 -0.000214957 5 6 -0.000063227 -0.000457355 -0.000172879 6 6 -0.000121636 -0.000342184 -0.000059200 7 1 -0.000020236 -0.000043648 -0.000002784 8 6 -0.000044112 -0.000461453 -0.000103864 9 6 -0.000094498 0.000501764 -0.000204430 10 1 0.000035005 0.000167114 -0.000023813 11 1 0.000106222 -0.000020574 -0.000096410 12 1 0.000028623 -0.000064380 0.000018966 13 1 0.000010369 -0.000031608 -0.000026083 14 1 0.000025276 0.000044031 -0.000012192 15 1 0.000014614 0.000077848 0.000006719 16 1 -0.000008244 0.000021902 0.000013754 17 1 -0.000036126 -0.000061900 -0.000037245 18 5 -0.000157557 0.000054569 0.000776480 19 1 -0.000448226 0.000137437 0.000526521 20 1 0.000442130 -0.000194725 -0.000335406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776480 RMS 0.000222092 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000568( 1) 3 C 2 0.000011( 2) 1 0.001145( 20) 4 C 3 -0.000737( 3) 2 -0.000785( 21) 1 0.003742( 38) 0 5 C 4 -0.000877( 4) 3 -0.001554( 22) 2 0.002115( 39) 0 6 C 1 0.000525( 5) 2 0.001350( 23) 3 0.001937( 40) 0 7 H 6 0.000003( 6) 1 -0.000041( 24) 2 -0.000078( 41) 0 8 C 5 -0.000359( 7) 6 0.002011( 25) 1 0.001330( 42) 0 9 C 8 -0.000222( 8) 5 -0.000514( 26) 6 -0.002254( 43) 0 10 H 9 -0.000031( 9) 8 -0.000031( 27) 5 0.000303( 44) 0 11 H 9 -0.000077( 10) 8 0.000244( 28) 5 0.000049( 45) 0 12 H 8 -0.000022( 11) 5 0.000056( 29) 6 -0.000119( 46) 0 13 H 4 -0.000005( 12) 5 -0.000056( 30) 6 -0.000056( 47) 0 14 H 3 -0.000012( 13) 4 -0.000052( 31) 5 0.000079( 48) 0 15 H 2 -0.000009( 14) 1 0.000027( 32) 6 -0.000138( 49) 0 16 H 1 0.000000( 15) 2 -0.000033( 33) 3 0.000039( 50) 0 17 H 8 -0.000065( 16) 2 -0.000007( 34) 3 -0.000157( 51) 0 18 B 9 -0.000056( 17) 2 -0.001489( 35) 3 0.002584( 52) 0 19 H 18 -0.000642( 18) 1 -0.000691( 36) 2 0.000812( 53) 0 20 H 18 -0.000372( 19) 19 -0.000767( 37) 1 -0.000565( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003741571 RMS 0.000994261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt294 Step number 1 out of a maximum of 20 Point Number: 294 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.69834 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456038 -0.160279 -0.185547 2 6 0 -2.334163 -0.058497 1.198756 3 6 0 -1.069275 0.017572 1.764779 4 6 0 0.067715 -0.018298 0.957348 5 6 0 -0.037878 -0.131992 -0.428588 6 6 0 -1.321690 -0.195847 -0.983724 7 1 0 -1.428775 -0.283893 -2.060226 8 6 0 1.162458 -0.216228 -1.355272 9 6 0 2.532807 -0.268987 -0.664987 10 1 0 3.287069 -0.529609 -1.435869 11 1 0 2.586962 -1.090946 0.054538 12 1 0 1.028718 -1.100495 -1.987421 13 1 0 1.042382 0.025764 1.428466 14 1 0 -0.959222 0.099139 2.839959 15 1 0 -3.217448 -0.038548 1.825852 16 1 0 -3.437599 -0.216781 -0.641830 17 1 0 1.139816 0.642538 -2.035479 18 5 0 3.139428 1.063374 -0.149214 19 1 0 2.904403 2.083598 -0.724955 20 1 0 3.909903 1.087594 0.761991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393380 0.000000 3 C 2.399691 1.387844 0.000000 4 C 2.774112 2.414314 1.394983 0.000000 5 C 2.430508 2.815418 2.428376 1.394595 0.000000 6 C 1.387478 2.409810 2.768308 2.393686 1.400153 7 H 2.141254 3.389911 3.853672 3.378724 2.149398 8 C 3.803275 4.332932 3.843178 2.566291 1.518764 9 C 5.013008 5.215864 4.354408 2.961671 2.585163 10 H 5.889226 6.225869 5.433350 4.043905 3.496853 11 H 5.133773 5.156807 4.185906 2.883097 2.835981 12 H 4.034139 4.748311 4.441920 3.281211 2.122636 13 H 3.857279 3.385399 2.138287 1.083453 2.154182 14 H 3.385475 2.146825 1.083871 2.147700 3.403777 15 H 2.154134 1.083439 2.149773 3.398089 3.898834 16 H 1.083904 2.151832 3.384619 3.857978 3.407457 17 H 4.122733 4.797943 4.439890 3.247017 2.137512 18 B 5.727817 5.747680 4.740280 3.439464 3.406204 19 H 5.836118 5.977609 5.124193 3.910871 3.695090 20 H 6.555930 6.363384 5.190641 4.002945 4.299982 6 7 8 9 10 6 C 0.000000 7 H 1.085392 0.000000 8 C 2.511863 2.686266 0.000000 9 C 3.868344 4.200124 1.535296 0.000000 10 H 4.642897 4.763337 2.149110 1.109547 0.000000 11 H 4.142071 4.609740 2.186757 1.093739 1.739702 12 H 2.711128 2.590640 1.095184 2.168529 2.393798 13 H 3.384762 4.286430 2.796816 2.586656 3.681233 14 H 3.852136 4.937510 4.711788 4.961293 6.058797 15 H 3.392987 4.284991 5.416152 6.270790 7.293059 16 H 2.143455 2.460025 4.655054 5.970679 6.778607 17 H 2.805012 2.730668 1.095752 2.156282 2.518760 18 B 4.709949 5.131820 2.645821 1.552159 2.053015 19 H 4.808606 5.115114 2.953112 2.382507 2.735083 20 H 5.662536 6.192525 3.705565 2.402701 2.798902 11 12 13 14 15 11 H 0.000000 12 H 2.568620 0.000000 13 H 2.349563 3.596795 0.000000 14 H 4.663721 5.356737 2.450330 0.000000 15 H 6.159243 5.805059 4.278809 2.479305 0.000000 16 H 6.127351 4.747584 4.941173 4.285442 2.483886 17 H 3.076909 1.747232 3.519775 5.335835 5.861698 18 B 2.233345 3.537857 2.821934 5.163704 6.747221 19 H 3.284221 3.905184 3.512695 5.619100 6.963274 20 H 2.645127 4.544032 3.129592 5.385478 7.293774 16 17 18 19 20 16 H 0.000000 17 H 4.861421 0.000000 18 B 6.718538 2.780925 0.000000 19 H 6.746825 2.628287 1.194810 0.000000 20 H 7.593280 3.961981 1.193530 2.052818 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7750608 1.0349512 0.8588076 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9991177729 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.87D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000052 0.000012 -0.000007 Rot= 1.000000 -0.000040 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402881691 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15209283D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.83D-02 5.67D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.06D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.09D-09 5.19D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.02D-12 2.21D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.19D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000033944 0.000124716 0.000046944 2 6 0.000107799 0.000487258 0.000009796 3 6 0.000170676 0.000272407 -0.000106797 4 6 0.000072857 -0.000226664 -0.000200034 5 6 -0.000057354 -0.000447865 -0.000159317 6 6 -0.000112782 -0.000338307 -0.000052900 7 1 -0.000018899 -0.000043098 -0.000002325 8 6 -0.000041530 -0.000434397 -0.000098918 9 6 -0.000066885 0.000472751 -0.000225833 10 1 0.000031959 0.000158536 -0.000027187 11 1 0.000103508 -0.000019965 -0.000095165 12 1 0.000027372 -0.000060025 0.000016975 13 1 0.000009979 -0.000031205 -0.000024412 14 1 0.000023883 0.000042993 -0.000011538 15 1 0.000013826 0.000077170 0.000006107 16 1 -0.000007671 0.000021564 0.000012949 17 1 -0.000035554 -0.000057919 -0.000034583 18 5 -0.000171819 0.000055642 0.000756154 19 1 -0.000422839 0.000125852 0.000507925 20 1 0.000407419 -0.000179444 -0.000317843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756154 RMS 0.000213890 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000517( 1) 3 C 2 0.000007( 2) 1 0.001014( 20) 4 C 3 -0.000679( 3) 2 -0.000764( 21) 1 0.003609( 38) 0 5 C 4 -0.000805( 4) 3 -0.001454( 22) 2 0.002049( 39) 0 6 C 1 0.000478( 5) 2 0.001234( 23) 3 0.001811( 40) 0 7 H 6 0.000002( 6) 1 -0.000039( 24) 2 -0.000077( 41) 0 8 C 5 -0.000342( 7) 6 0.001844( 25) 1 0.001346( 42) 0 9 C 8 -0.000226( 8) 5 -0.000447( 26) 6 -0.002165( 43) 0 10 H 9 -0.000028( 9) 8 -0.000038( 27) 5 0.000288( 44) 0 11 H 9 -0.000076( 10) 8 0.000238( 28) 5 0.000049( 45) 0 12 H 8 -0.000020( 11) 5 0.000054( 29) 6 -0.000111( 46) 0 13 H 4 -0.000004( 12) 5 -0.000053( 30) 6 -0.000055( 47) 0 14 H 3 -0.000011( 13) 4 -0.000049( 31) 5 0.000077( 48) 0 15 H 2 -0.000009( 14) 1 0.000025( 32) 6 -0.000137( 49) 0 16 H 1 0.000000( 15) 2 -0.000031( 33) 3 0.000038( 50) 0 17 H 8 -0.000061( 16) 2 -0.000012( 34) 3 -0.000150( 51) 0 18 B 9 -0.000051( 17) 2 -0.001545( 35) 3 0.002517( 52) 0 19 H 18 -0.000614( 18) 1 -0.000619( 36) 2 0.000747( 53) 0 20 H 18 -0.000351( 19) 19 -0.000711( 37) 1 -0.000516( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003608759 RMS 0.000950570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt295 Step number 1 out of a maximum of 20 Point Number: 295 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.73813 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456097 -0.160054 -0.185464 2 6 0 -2.333972 -0.057615 1.198773 3 6 0 -1.068973 0.018061 1.764591 4 6 0 0.067846 -0.018710 0.956997 5 6 0 -0.037976 -0.132799 -0.428867 6 6 0 -1.321887 -0.196460 -0.983815 7 1 0 -1.429169 -0.284821 -2.060272 8 6 0 1.162386 -0.216995 -1.355449 9 6 0 2.532705 -0.268149 -0.665415 10 1 0 3.287766 -0.526266 -1.436524 11 1 0 2.589174 -1.091413 0.052516 12 1 0 1.029290 -1.101757 -1.987078 13 1 0 1.042598 0.025090 1.427957 14 1 0 -0.958720 0.100060 2.839717 15 1 0 -3.217159 -0.036883 1.825981 16 1 0 -3.437760 -0.216317 -0.641558 17 1 0 1.139053 0.641331 -2.036201 18 5 0 3.139053 1.063448 -0.147746 19 1 0 2.895364 2.086658 -0.714457 20 1 0 3.918710 1.083821 0.755724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393384 0.000000 3 C 2.399698 1.387840 0.000000 4 C 2.774073 2.414269 1.394961 0.000000 5 C 2.430493 2.815397 2.428368 1.394573 0.000000 6 C 1.387487 2.409830 2.768342 2.393680 1.400160 7 H 2.141273 3.389935 3.853707 3.378725 2.149421 8 C 3.803356 4.332893 3.843027 2.566075 1.518720 9 C 5.013001 5.215752 4.354186 2.961414 2.585087 10 H 5.889926 6.226424 5.433655 4.044063 3.497249 11 H 5.136031 5.159458 4.188576 2.885459 2.837708 12 H 4.034915 4.748832 4.442040 3.280998 2.122725 13 H 3.857236 3.385350 2.138248 1.083450 2.154150 14 H 3.385487 2.146830 1.083871 2.147691 3.403768 15 H 2.154135 1.083439 2.149766 3.398047 3.898813 16 H 1.083905 2.151825 3.384618 3.857939 3.407454 17 H 4.122202 4.797445 4.439579 3.246902 2.137335 18 B 5.727485 5.746642 4.738919 3.438581 3.406399 19 H 5.828008 5.966934 5.112801 3.901435 3.689449 20 H 6.562867 6.371436 5.199100 4.010641 4.305669 6 7 8 9 10 6 C 0.000000 7 H 1.085393 0.000000 8 C 2.512000 2.686547 0.000000 9 C 3.868385 4.200280 1.535102 0.000000 10 H 4.643557 4.764120 2.149294 1.109662 0.000000 11 H 4.143829 4.611024 2.186937 1.093791 1.739155 12 H 2.711851 2.591672 1.095205 2.168398 2.394789 13 H 3.384748 4.286423 2.796480 2.586236 3.681035 14 H 3.852170 4.937545 4.711585 4.961006 6.058974 15 H 3.393003 4.285013 5.416119 6.270684 7.293661 16 H 2.143467 2.460056 4.655209 5.970737 6.779435 17 H 2.804574 2.730220 1.095761 2.156032 2.517909 18 B 4.710241 5.132664 2.646752 1.552028 2.051891 19 H 4.803164 5.112408 2.953117 2.383074 2.739112 20 H 5.668243 6.197002 3.707627 2.401764 2.792207 11 12 13 14 15 11 H 0.000000 12 H 2.567740 0.000000 13 H 2.351662 3.596168 0.000000 14 H 4.666438 5.356725 2.450298 0.000000 15 H 6.162038 5.805662 4.278762 2.479307 0.000000 16 H 6.129556 4.748575 4.941131 4.285442 2.483869 17 H 3.077010 1.747231 3.519864 5.335561 5.861144 18 B 2.232912 3.538694 2.820664 5.161860 6.745944 19 H 3.283616 3.907401 3.503247 5.606486 6.951704 20 H 2.644582 4.544058 3.137647 5.394454 7.302196 16 17 18 19 20 16 H 0.000000 17 H 4.860844 0.000000 18 B 6.718342 2.782885 0.000000 19 H 6.739248 2.630704 1.194783 0.000000 20 H 7.600027 3.964485 1.193540 2.052889 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7744558 1.0350725 0.8588428 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0024715427 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.87D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000050 0.000014 -0.000008 Rot= 1.000000 -0.000040 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402920031 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15389862D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.82D-02 5.65D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.05D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.10D-09 5.21D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.04D-12 2.24D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.22D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000030322 0.000122390 0.000044789 2 6 0.000102340 0.000480951 0.000008388 3 6 0.000161844 0.000264593 -0.000099922 4 6 0.000070821 -0.000225982 -0.000185142 5 6 -0.000051028 -0.000437598 -0.000145939 6 6 -0.000103539 -0.000333740 -0.000046523 7 1 -0.000017530 -0.000042479 -0.000001859 8 6 -0.000038967 -0.000407747 -0.000094980 9 6 -0.000040785 0.000443559 -0.000246312 10 1 0.000029021 0.000150080 -0.000030387 11 1 0.000100566 -0.000019402 -0.000093839 12 1 0.000026025 -0.000055729 0.000014939 13 1 0.000009619 -0.000030768 -0.000022720 14 1 0.000022519 0.000041902 -0.000010876 15 1 0.000013071 0.000076353 0.000005507 16 1 -0.000007060 0.000021195 0.000012142 17 1 -0.000034909 -0.000053963 -0.000032000 18 5 -0.000187011 0.000056363 0.000735773 19 1 -0.000397493 0.000114387 0.000488010 20 1 0.000372818 -0.000164366 -0.000299048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735773 RMS 0.000205812 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000466( 1) 3 C 2 0.000003( 2) 1 0.000875( 20) 4 C 3 -0.000623( 3) 2 -0.000752( 21) 1 0.003474( 38) 0 5 C 4 -0.000732( 4) 3 -0.001359( 22) 2 0.001982( 39) 0 6 C 1 0.000430( 5) 2 0.001117( 23) 3 0.001686( 40) 0 7 H 6 0.000002( 6) 1 -0.000036( 24) 2 -0.000076( 41) 0 8 C 5 -0.000326( 7) 6 0.001677( 25) 1 0.001357( 42) 0 9 C 8 -0.000232( 8) 5 -0.000386( 26) 6 -0.002075( 43) 0 10 H 9 -0.000024( 9) 8 -0.000045( 27) 5 0.000274( 44) 0 11 H 9 -0.000075( 10) 8 0.000232( 28) 5 0.000048( 45) 0 12 H 8 -0.000018( 11) 5 0.000051( 29) 6 -0.000103( 46) 0 13 H 4 -0.000003( 12) 5 -0.000050( 30) 6 -0.000055( 47) 0 14 H 3 -0.000011( 13) 4 -0.000046( 31) 5 0.000075( 48) 0 15 H 2 -0.000008( 14) 1 0.000023( 32) 6 -0.000135( 49) 0 16 H 1 0.000000( 15) 2 -0.000029( 33) 3 0.000037( 50) 0 17 H 8 -0.000057( 16) 2 -0.000017( 34) 3 -0.000142( 51) 0 18 B 9 -0.000047( 17) 2 -0.001604( 35) 3 0.002448( 52) 0 19 H 18 -0.000586( 18) 1 -0.000548( 36) 2 0.000683( 53) 0 20 H 18 -0.000329( 19) 19 -0.000654( 37) 1 -0.000468( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003474058 RMS 0.000907876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt296 Step number 1 out of a maximum of 20 Point Number: 296 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.77792 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456151 -0.159821 -0.185380 2 6 0 -2.333779 -0.056696 1.198788 3 6 0 -1.068670 0.018563 1.764405 4 6 0 0.067981 -0.019144 0.956655 5 6 0 -0.038067 -0.133631 -0.429135 6 6 0 -1.322078 -0.197097 -0.983898 7 1 0 -1.429555 -0.285787 -2.060309 8 6 0 1.162314 -0.217755 -1.355629 9 6 0 2.532647 -0.267318 -0.665907 10 1 0 3.288439 -0.522923 -1.437287 11 1 0 2.591443 -1.091896 0.050409 12 1 0 1.029863 -1.102993 -1.986763 13 1 0 1.042819 0.024388 1.427456 14 1 0 -0.958219 0.101008 2.839477 15 1 0 -3.216871 -0.035142 1.826103 16 1 0 -3.437915 -0.215835 -0.641289 17 1 0 1.138261 0.640145 -2.036907 18 5 0 3.138625 1.063527 -0.146234 19 1 0 2.886378 2.089640 -0.703821 20 1 0 3.927231 1.080170 0.749526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393388 0.000000 3 C 2.399706 1.387837 0.000000 4 C 2.774036 2.414226 1.394940 0.000000 5 C 2.430480 2.815377 2.428358 1.394549 0.000000 6 C 1.387496 2.409849 2.768374 2.393674 1.400168 7 H 2.141292 3.389958 3.853740 3.378725 2.149446 8 C 3.803436 4.332857 3.842882 2.565866 1.518678 9 C 5.013040 5.215702 4.354036 2.961229 2.585054 10 H 5.890622 6.227005 5.434007 4.044267 3.497651 11 H 5.138343 5.162193 4.191340 2.887896 2.839465 12 H 4.035697 4.749375 4.442183 3.280801 2.122815 13 H 3.857197 3.385304 2.138212 1.083448 2.154117 14 H 3.385497 2.146835 1.083871 2.147683 3.403757 15 H 2.154136 1.083439 2.149758 3.398006 3.898794 16 H 1.083905 2.151818 3.384617 3.857903 3.407452 17 H 4.121638 4.796913 4.439244 3.246779 2.137150 18 B 5.727096 5.745537 4.737491 3.437644 3.406552 19 H 5.819920 5.956233 5.101362 3.891980 3.683852 20 H 6.569566 6.379228 5.207304 4.018110 4.311166 6 7 8 9 10 6 C 0.000000 7 H 1.085393 0.000000 8 C 2.512133 2.686817 0.000000 9 C 3.868455 4.200445 1.534921 0.000000 10 H 4.644199 4.764856 2.149465 1.109766 0.000000 11 H 4.145612 4.612306 2.187116 1.093844 1.738612 12 H 2.712565 2.592677 1.095225 2.168264 2.395739 13 H 3.384734 4.286415 2.796154 2.585895 3.680912 14 H 3.852202 4.937578 4.711389 4.960799 6.059216 15 H 3.393019 4.285035 5.416089 6.270644 7.294292 16 H 2.143478 2.460086 4.655361 5.970834 6.780247 17 H 2.804117 2.729758 1.095770 2.155793 2.517049 18 B 4.710491 5.133478 2.647664 1.551908 2.050874 19 H 4.797781 5.109793 2.953188 2.383656 2.743193 20 H 5.673748 6.201304 3.709590 2.400842 2.785698 11 12 13 14 15 11 H 0.000000 12 H 2.566851 0.000000 13 H 2.353845 3.595560 0.000000 14 H 4.669264 5.356742 2.450271 0.000000 15 H 6.164928 5.806290 4.278717 2.479309 0.000000 16 H 6.131809 4.749568 4.941092 4.285442 2.483854 17 H 3.077108 1.747225 3.519955 5.335262 5.860549 18 B 2.232471 3.539524 2.819346 5.159946 6.744592 19 H 3.282990 3.909666 3.493754 5.593795 6.940091 20 H 2.644044 4.544031 3.145489 5.403173 7.310345 16 17 18 19 20 16 H 0.000000 17 H 4.860231 0.000000 18 B 6.718089 2.784843 0.000000 19 H 6.731701 2.633261 1.194755 0.000000 20 H 7.606535 3.966886 1.193551 2.052955 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7738101 1.0351996 0.8588798 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0055026511 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.87D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000047 0.000015 -0.000008 Rot= 1.000000 -0.000041 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402956277 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15560552D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.81D-02 5.64D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.04D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.10D-09 5.22D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.06D-12 2.27D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.25D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000026296 0.000119978 0.000042699 2 6 0.000097309 0.000473858 0.000007093 3 6 0.000153453 0.000256617 -0.000093062 4 6 0.000069262 -0.000224587 -0.000170402 5 6 -0.000044291 -0.000426548 -0.000132860 6 6 -0.000093955 -0.000328439 -0.000040130 7 1 -0.000016136 -0.000041782 -0.000001392 8 6 -0.000036433 -0.000381615 -0.000092059 9 6 -0.000016487 0.000414319 -0.000265526 10 1 0.000026211 0.000141802 -0.000033360 11 1 0.000097397 -0.000018888 -0.000092423 12 1 0.000024592 -0.000051509 0.000012866 13 1 0.000009294 -0.000030294 -0.000021023 14 1 0.000021197 0.000040758 -0.000010214 15 1 0.000012357 0.000075386 0.000004923 16 1 -0.000006414 0.000020795 0.000011340 17 1 -0.000034186 -0.000050049 -0.000029506 18 5 -0.000203087 0.000056670 0.000715332 19 1 -0.000372309 0.000103106 0.000466854 20 1 0.000338520 -0.000149578 -0.000279152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715332 RMS 0.000197892 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000415( 1) 3 C 2 -0.000003( 2) 1 0.000729( 20) 4 C 3 -0.000569( 3) 2 -0.000750( 21) 1 0.003338( 38) 0 5 C 4 -0.000659( 4) 3 -0.001272( 22) 2 0.001913( 39) 0 6 C 1 0.000384( 5) 2 0.001001( 23) 3 0.001562( 40) 0 7 H 6 0.000001( 6) 1 -0.000033( 24) 2 -0.000074( 41) 0 8 C 5 -0.000313( 7) 6 0.001512( 25) 1 0.001364( 42) 0 9 C 8 -0.000239( 8) 5 -0.000331( 26) 6 -0.001983( 43) 0 10 H 9 -0.000020( 9) 8 -0.000051( 27) 5 0.000259( 44) 0 11 H 9 -0.000074( 10) 8 0.000225( 28) 5 0.000048( 45) 0 12 H 8 -0.000016( 11) 5 0.000049( 29) 6 -0.000095( 46) 0 13 H 4 -0.000003( 12) 5 -0.000046( 30) 6 -0.000054( 47) 0 14 H 3 -0.000010( 13) 4 -0.000043( 31) 5 0.000073( 48) 0 15 H 2 -0.000008( 14) 1 0.000021( 32) 6 -0.000133( 49) 0 16 H 1 -0.000000( 15) 2 -0.000027( 33) 3 0.000037( 50) 0 17 H 8 -0.000053( 16) 2 -0.000021( 34) 3 -0.000134( 51) 0 18 B 9 -0.000044( 17) 2 -0.001665( 35) 3 0.002376( 52) 0 19 H 18 -0.000556( 18) 1 -0.000479( 36) 2 0.000621( 53) 0 20 H 18 -0.000306( 19) 19 -0.000597( 37) 1 -0.000422( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003337667 RMS 0.000866539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt297 Step number 1 out of a maximum of 20 Point Number: 297 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.81771 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456201 -0.159578 -0.185295 2 6 0 -2.333585 -0.055735 1.198801 3 6 0 -1.068364 0.019079 1.764222 4 6 0 0.068121 -0.019601 0.956321 5 6 0 -0.038150 -0.134491 -0.429394 6 6 0 -1.322260 -0.197763 -0.983974 7 1 0 -1.429930 -0.286795 -2.060338 8 6 0 1.162243 -0.218509 -1.355815 9 6 0 2.532632 -0.266497 -0.666467 10 1 0 3.289086 -0.519573 -1.438166 11 1 0 2.593772 -1.092399 0.048209 12 1 0 1.030436 -1.104203 -1.986479 13 1 0 1.043045 0.023655 1.426967 14 1 0 -0.957719 0.101985 2.839238 15 1 0 -3.216582 -0.033321 1.826219 16 1 0 -3.438064 -0.215334 -0.641022 17 1 0 1.137440 0.638981 -2.037597 18 5 0 3.138135 1.063611 -0.144674 19 1 0 2.877447 2.092537 -0.693059 20 1 0 3.935438 1.076648 0.743429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393391 0.000000 3 C 2.399713 1.387834 0.000000 4 C 2.774001 2.414186 1.394919 0.000000 5 C 2.430469 2.815358 2.428349 1.394525 0.000000 6 C 1.387504 2.409866 2.768405 2.393667 1.400178 7 H 2.141309 3.389981 3.853771 3.378725 2.149471 8 C 3.803515 4.332825 3.842745 2.565665 1.518637 9 C 5.013124 5.215718 4.353961 2.961117 2.585063 10 H 5.891315 6.227613 5.434409 4.044521 3.498058 11 H 5.140710 5.165015 4.194201 2.890411 2.841251 12 H 4.036486 4.749940 4.442351 3.280622 2.122906 13 H 3.857160 3.385261 2.138180 1.083446 2.154082 14 H 3.385508 2.146839 1.083871 2.147675 3.403746 15 H 2.154137 1.083439 2.149751 3.397968 3.898776 16 H 1.083906 2.151812 3.384616 3.857868 3.407452 17 H 4.121040 4.796344 4.438883 3.246647 2.136958 18 B 5.726642 5.744352 4.735986 3.436644 3.406655 19 H 5.811853 5.945507 5.089880 3.882511 3.678299 20 H 6.576003 6.386729 5.215219 4.025323 4.316454 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 C 2.512260 2.687076 0.000000 9 C 3.868556 4.200617 1.534754 0.000000 10 H 4.644820 4.765542 2.149623 1.109860 0.000000 11 H 4.147418 4.613583 2.187291 1.093899 1.738074 12 H 2.713269 2.593648 1.095246 2.168127 2.396651 13 H 3.384719 4.286406 2.795840 2.585637 3.680867 14 H 3.852232 4.937609 4.711202 4.960675 6.059527 15 H 3.393034 4.285056 5.416063 6.270671 7.294955 16 H 2.143490 2.460115 4.655508 5.970969 6.781042 17 H 2.803637 2.729279 1.095780 2.155563 2.516177 18 B 4.710690 5.134255 2.648554 1.551801 2.049970 19 H 4.792456 5.107266 2.953321 2.384250 2.747318 20 H 5.679034 6.205421 3.711451 2.399940 2.779398 11 12 13 14 15 11 H 0.000000 12 H 2.565953 0.000000 13 H 2.356120 3.594973 0.000000 14 H 4.672203 5.356790 2.450246 0.000000 15 H 6.167915 5.806946 4.278677 2.479310 0.000000 16 H 6.134111 4.750561 4.941056 4.285442 2.483840 17 H 3.077202 1.747213 3.520048 5.334940 5.859912 18 B 2.232020 3.540346 2.817971 5.157953 6.743153 19 H 3.282342 3.911973 3.484223 5.581032 6.928436 20 H 2.643513 4.543956 3.153086 5.411596 7.318187 16 17 18 19 20 16 H 0.000000 17 H 4.859579 0.000000 18 B 6.717771 2.786799 0.000000 19 H 6.724184 2.635950 1.194727 0.000000 20 H 7.612782 3.969188 1.193562 2.053015 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7731166 1.0353344 0.8589196 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0082492072 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.86D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000045 0.000017 -0.000009 Rot= 1.000000 -0.000041 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.402990435 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15721179D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.80D-02 5.62D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 4.04D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.10D-09 5.24D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.08D-12 2.30D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.28D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000021873 0.000117483 0.000040692 2 6 0.000092789 0.000465926 0.000005925 3 6 0.000145613 0.000248485 -0.000086275 4 6 0.000068214 -0.000222441 -0.000155950 5 6 -0.000037197 -0.000414719 -0.000120202 6 6 -0.000084098 -0.000322360 -0.000033794 7 1 -0.000014729 -0.000041003 -0.000000930 8 6 -0.000033941 -0.000356118 -0.000090147 9 6 0.000005725 0.000385177 -0.000283114 10 1 0.000023548 0.000133755 -0.000036052 11 1 0.000094004 -0.000018425 -0.000090906 12 1 0.000023085 -0.000047388 0.000010771 13 1 0.000009009 -0.000029778 -0.000019336 14 1 0.000019933 0.000039562 -0.000009556 15 1 0.000011695 0.000074261 0.000004360 16 1 -0.000005735 0.000020363 0.000010551 17 1 -0.000033380 -0.000046198 -0.000027113 18 5 -0.000219974 0.000056506 0.000694829 19 1 -0.000347411 0.000092080 0.000444558 20 1 0.000304724 -0.000135169 -0.000258309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694829 RMS 0.000190163 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000365( 1) 3 C 2 -0.000011( 2) 1 0.000577( 20) 4 C 3 -0.000517( 3) 2 -0.000757( 21) 1 0.003200( 38) 0 5 C 4 -0.000588( 4) 3 -0.001193( 22) 2 0.001842( 39) 0 6 C 1 0.000339( 5) 2 0.000886( 23) 3 0.001442( 40) 0 7 H 6 0.000001( 6) 1 -0.000030( 24) 2 -0.000073( 41) 0 8 C 5 -0.000302( 7) 6 0.001351( 25) 1 0.001365( 42) 0 9 C 8 -0.000248( 8) 5 -0.000284( 26) 6 -0.001890( 43) 0 10 H 9 -0.000017( 9) 8 -0.000057( 27) 5 0.000245( 44) 0 11 H 9 -0.000073( 10) 8 0.000218( 28) 5 0.000047( 45) 0 12 H 8 -0.000013( 11) 5 0.000046( 29) 6 -0.000088( 46) 0 13 H 4 -0.000002( 12) 5 -0.000043( 30) 6 -0.000053( 47) 0 14 H 3 -0.000009( 13) 4 -0.000041( 31) 5 0.000071( 48) 0 15 H 2 -0.000008( 14) 1 0.000020( 32) 6 -0.000131( 49) 0 16 H 1 -0.000000( 15) 2 -0.000025( 33) 3 0.000036( 50) 0 17 H 8 -0.000050( 16) 2 -0.000025( 34) 3 -0.000126( 51) 0 18 B 9 -0.000041( 17) 2 -0.001727( 35) 3 0.002302( 52) 0 19 H 18 -0.000526( 18) 1 -0.000414( 36) 2 0.000561( 53) 0 20 H 18 -0.000282( 19) 19 -0.000540( 37) 1 -0.000377( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003199886 RMS 0.000826939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt298 Step number 1 out of a maximum of 20 Point Number: 298 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.85750 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456243 -0.159325 -0.185208 2 6 0 -2.333387 -0.054730 1.198813 3 6 0 -1.068056 0.019611 1.764042 4 6 0 0.068269 -0.020082 0.955997 5 6 0 -0.038223 -0.135380 -0.429643 6 6 0 -1.322432 -0.198457 -0.984040 7 1 0 -1.430292 -0.287846 -2.060357 8 6 0 1.162173 -0.219257 -1.356009 9 6 0 2.532662 -0.265686 -0.667099 10 1 0 3.289708 -0.516213 -1.439168 11 1 0 2.596160 -1.092924 0.045909 12 1 0 1.031007 -1.105386 -1.986230 13 1 0 1.043280 0.022888 1.426488 14 1 0 -0.957219 0.102994 2.839001 15 1 0 -3.216292 -0.031413 1.826328 16 1 0 -3.438204 -0.214812 -0.640759 17 1 0 1.136587 0.637841 -2.038272 18 5 0 3.137573 1.063699 -0.143062 19 1 0 2.868575 2.095344 -0.682187 20 1 0 3.943297 1.073265 0.737468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393394 0.000000 3 C 2.399721 1.387831 0.000000 4 C 2.773968 2.414148 1.394900 0.000000 5 C 2.430462 2.815342 2.428339 1.394500 0.000000 6 C 1.387513 2.409883 2.768432 2.393660 1.400188 7 H 2.141326 3.390002 3.853800 3.378724 2.149496 8 C 3.803590 4.332796 3.842616 2.565476 1.518598 9 C 5.013253 5.215800 4.353965 2.961080 2.585114 10 H 5.892006 6.228251 5.434865 4.044827 3.498471 11 H 5.143132 5.167928 4.197165 2.893006 2.843065 12 H 4.037279 4.750529 4.442547 3.280465 2.123000 13 H 3.857127 3.385224 2.138151 1.083446 2.154047 14 H 3.385517 2.146843 1.083870 2.147668 3.403735 15 H 2.154139 1.083439 2.149745 3.397932 3.898761 16 H 1.083906 2.151806 3.384616 3.857836 3.407455 17 H 4.120406 4.795736 4.438496 3.246507 2.136758 18 B 5.726110 5.743075 4.734393 3.435569 3.406699 19 H 5.803809 5.934761 5.078362 3.873033 3.672789 20 H 6.582152 6.393902 5.222806 4.032246 4.321513 6 7 8 9 10 6 C 0.000000 7 H 1.085395 0.000000 8 C 2.512380 2.687319 0.000000 9 C 3.868685 4.200794 1.534599 0.000000 10 H 4.645421 4.766176 2.149768 1.109942 0.000000 11 H 4.149245 4.614849 2.187462 1.093954 1.737544 12 H 2.713960 2.594583 1.095265 2.167988 2.397526 13 H 3.384706 4.286398 2.795544 2.585468 3.680904 14 H 3.852259 4.937638 4.711028 4.960638 6.059912 15 H 3.393049 4.285076 5.416042 6.270768 7.295651 16 H 2.143502 2.460143 4.655649 5.971141 6.781821 17 H 2.803135 2.728782 1.095789 2.155343 2.515293 18 B 4.710830 5.134987 2.649420 1.551707 2.049185 19 H 4.787188 5.104822 2.953510 2.384853 2.751473 20 H 5.684080 6.209341 3.713209 2.399060 2.773331 11 12 13 14 15 11 H 0.000000 12 H 2.565044 0.000000 13 H 2.358490 3.594413 0.000000 14 H 4.675263 5.356872 2.450225 0.000000 15 H 6.171005 5.807630 4.278641 2.479311 0.000000 16 H 6.136461 4.751554 4.941023 4.285443 2.483827 17 H 3.077290 1.747196 3.520147 5.334592 5.859231 18 B 2.231561 3.541161 2.816530 5.155868 6.741614 19 H 3.281675 3.914314 3.474663 5.568206 6.916744 20 H 2.642992 4.543841 3.160402 5.419680 7.325684 16 17 18 19 20 16 H 0.000000 17 H 4.858885 0.000000 18 B 6.717376 2.788749 0.000000 19 H 6.716695 2.638762 1.194700 0.000000 20 H 7.618741 3.971392 1.193573 2.053070 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7723682 1.0354794 0.8589634 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0107702289 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.86D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000042 0.000019 -0.000009 Rot= 1.000000 -0.000042 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.403022521 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15871582D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.79D-02 5.60D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.03D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.10D-09 5.25D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.10D-12 2.34D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.31D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000017073 0.000114908 0.000038786 2 6 0.000088861 0.000457103 0.000004899 3 6 0.000138438 0.000240208 -0.000079629 4 6 0.000067705 -0.000219506 -0.000141941 5 6 -0.000029824 -0.000402117 -0.000108099 6 6 -0.000074055 -0.000315464 -0.000027598 7 1 -0.000013322 -0.000040135 -0.000000479 8 6 -0.000031506 -0.000331382 -0.000089211 9 6 0.000025582 0.000356284 -0.000298708 10 1 0.000021045 0.000125989 -0.000038411 11 1 0.000090391 -0.000018014 -0.000089276 12 1 0.000021521 -0.000043387 0.000008668 13 1 0.000008769 -0.000029216 -0.000017681 14 1 0.000018742 0.000038314 -0.000008908 15 1 0.000011096 0.000072966 0.000003825 16 1 -0.000005030 0.000019901 0.000009783 17 1 -0.000032487 -0.000042430 -0.000024833 18 5 -0.000237561 0.000055820 0.000674265 19 1 -0.000322934 0.000081386 0.000421245 20 1 0.000271643 -0.000121229 -0.000236696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674265 RMS 0.000182652 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000317( 1) 3 C 2 -0.000019( 2) 1 0.000420( 20) 4 C 3 -0.000469( 3) 2 -0.000775( 21) 1 0.003061( 38) 0 5 C 4 -0.000519( 4) 3 -0.001123( 22) 2 0.001770( 39) 0 6 C 1 0.000296( 5) 2 0.000774( 23) 3 0.001325( 40) 0 7 H 6 0.000000( 6) 1 -0.000027( 24) 2 -0.000071( 41) 0 8 C 5 -0.000295( 7) 6 0.001195( 25) 1 0.001360( 42) 0 9 C 8 -0.000259( 8) 5 -0.000245( 26) 6 -0.001796( 43) 0 10 H 9 -0.000014( 9) 8 -0.000062( 27) 5 0.000232( 44) 0 11 H 9 -0.000072( 10) 8 0.000210( 28) 5 0.000047( 45) 0 12 H 8 -0.000011( 11) 5 0.000043( 29) 6 -0.000080( 46) 0 13 H 4 -0.000002( 12) 5 -0.000040( 30) 6 -0.000052( 47) 0 14 H 3 -0.000009( 13) 4 -0.000038( 31) 5 0.000068( 48) 0 15 H 2 -0.000008( 14) 1 0.000018( 32) 6 -0.000129( 49) 0 16 H 1 -0.000001( 15) 2 -0.000023( 33) 3 0.000035( 50) 0 17 H 8 -0.000046( 16) 2 -0.000028( 34) 3 -0.000119( 51) 0 18 B 9 -0.000039( 17) 2 -0.001790( 35) 3 0.002226( 52) 0 19 H 18 -0.000496( 18) 1 -0.000351( 36) 2 0.000503( 53) 0 20 H 18 -0.000258( 19) 19 -0.000484( 37) 1 -0.000334( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003061148 RMS 0.000789466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt299 Step number 1 out of a maximum of 20 Point Number: 299 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.89729 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456277 -0.159061 -0.185120 2 6 0 -2.333184 -0.053679 1.198823 3 6 0 -1.067742 0.020159 1.763865 4 6 0 0.068426 -0.020588 0.955682 5 6 0 -0.038283 -0.136300 -0.429881 6 6 0 -1.322592 -0.199181 -0.984098 7 1 0 -1.430641 -0.288944 -2.060365 8 6 0 1.162103 -0.220000 -1.356216 9 6 0 2.532738 -0.264886 -0.667807 10 1 0 3.290306 -0.512834 -1.440298 11 1 0 2.598609 -1.093477 0.043500 12 1 0 1.031573 -1.106540 -1.986023 13 1 0 1.043524 0.022086 1.426023 14 1 0 -0.956716 0.104036 2.838766 15 1 0 -3.215998 -0.029413 1.826431 16 1 0 -3.438334 -0.214268 -0.640498 17 1 0 1.135701 0.636726 -2.038931 18 5 0 3.136929 1.063792 -0.141390 19 1 0 2.859766 2.098052 -0.671226 20 1 0 3.950775 1.070027 0.731685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393397 0.000000 3 C 2.399728 1.387829 0.000000 4 C 2.773938 2.414114 1.394883 0.000000 5 C 2.430457 2.815329 2.428330 1.394475 0.000000 6 C 1.387522 2.409898 2.768457 2.393653 1.400200 7 H 2.141341 3.390021 3.853826 3.378722 2.149521 8 C 3.803663 4.332773 3.842498 2.565301 1.518562 9 C 5.013428 5.215949 4.354048 2.961120 2.585206 10 H 5.892694 6.228919 5.435377 4.045187 3.498889 11 H 5.145607 5.170932 4.200234 2.895685 2.844904 12 H 4.038077 4.751142 4.442773 3.280331 2.123096 13 H 3.857097 3.385191 2.138126 1.083446 2.154013 14 H 3.385526 2.146847 1.083870 2.147662 3.403723 15 H 2.154141 1.083439 2.149738 3.397900 3.898749 16 H 1.083907 2.151801 3.384616 3.857807 3.407461 17 H 4.119733 4.795089 4.438082 3.246359 2.136551 18 B 5.725490 5.741694 4.732697 3.434407 3.406672 19 H 5.795789 5.923999 5.066816 3.863553 3.667324 20 H 6.587982 6.400709 5.230021 4.038842 4.326320 6 7 8 9 10 6 C 0.000000 7 H 1.085396 0.000000 8 C 2.512492 2.687545 0.000000 9 C 3.868840 4.200972 1.534458 0.000000 10 H 4.646001 4.766755 2.149900 1.110013 0.000000 11 H 4.151089 4.616100 2.187628 1.094011 1.737023 12 H 2.714636 2.595474 1.095284 2.167849 2.398370 13 H 3.384692 4.286389 2.795268 2.585389 3.681028 14 H 3.852284 4.937664 4.710867 4.960691 6.060373 15 H 3.393063 4.285095 5.416026 6.270936 7.296383 16 H 2.143514 2.460169 4.655782 5.971349 6.782582 17 H 2.802609 2.728266 1.095799 2.155132 2.514393 18 B 4.710900 5.135665 2.650257 1.551627 2.048520 19 H 4.781975 5.102455 2.953749 2.385464 2.755643 20 H 5.688866 6.213049 3.714861 2.398208 2.767522 11 12 13 14 15 11 H 0.000000 12 H 2.564124 0.000000 13 H 2.360962 3.593883 0.000000 14 H 4.678449 5.356993 2.450208 0.000000 15 H 6.174198 5.808344 4.278610 2.479311 0.000000 16 H 6.138855 4.752542 4.940994 4.285443 2.483817 17 H 3.077372 1.747174 3.520253 5.334219 5.858502 18 B 2.231094 3.541967 2.815010 5.153677 6.739962 19 H 3.280991 3.916681 3.465086 5.555329 6.905020 20 H 2.642481 4.543690 3.167396 5.427375 7.332794 16 17 18 19 20 16 H 0.000000 17 H 4.858148 0.000000 18 B 6.716892 2.790691 0.000000 19 H 6.709235 2.641683 1.194672 0.000000 20 H 7.624384 3.973500 1.193585 2.053119 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7715568 1.0356374 0.8590127 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.0131502200 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 1.86D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000039 0.000022 -0.000010 Rot= 1.000000 -0.000042 -0.000020 0.000001 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.403052564 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16011620D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 1.77D-02 5.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.02D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.10D-09 5.26D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.11D-12 2.37D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.33D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011933 0.000112257 0.000037004 2 6 0.000085610 0.000447338 0.000004033 3 6 0.000132042 0.000231797 -0.000073195 4 6 0.000067753 -0.000215751 -0.000128542 5 6 -0.000022267 -0.000388761 -0.000096695 6 6 -0.000063936 -0.000307715 -0.000021633 7 1 -0.000011931 -0.000039174 -0.000000047 8 6 -0.000029145 -0.000307539 -0.000089197 9 6 0.000042845 0.000327801 -0.000311942 10 1 0.000018715 0.000118548 -0.000040384 11 1 0.000086570 -0.000017654 -0.000087519 12 1 0.000019918 -0.000039532 0.000006577 13 1 0.000008576 -0.000028600 -0.000016078 14 1 0.000017641 0.000037017 -0.000008277 15 1 0.000010570 0.000071493 0.000003325 16 1 -0.000004305 0.000019409 0.000009046 17 1 -0.000031502 -0.000038771 -0.000022681 18 5 -0.000255699 0.000054573 0.000653650 19 1 -0.000299015 0.000071109 0.000397067 20 1 0.000239493 -0.000107848 -0.000214513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653650 RMS 0.000175381 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000271( 1) 3 C 2 -0.000029( 2) 1 0.000261( 20) 4 C 3 -0.000425( 3) 2 -0.000803( 21) 1 0.002922( 38) 0 5 C 4 -0.000452( 4) 3 -0.001065( 22) 2 0.001697( 39) 0 6 C 1 0.000256( 5) 2 0.000667( 23) 3 0.001213( 40) 0 7 H 6 -0.000000( 6) 1 -0.000024( 24) 2 -0.000070( 41) 0 8 C 5 -0.000290( 7) 6 0.001046( 25) 1 0.001349( 42) 0 9 C 8 -0.000271( 8) 5 -0.000216( 26) 6 -0.001702( 43) 0 10 H 9 -0.000011( 9) 8 -0.000066( 27) 5 0.000219( 44) 0 11 H 9 -0.000071( 10) 8 0.000202( 28) 5 0.000047( 45) 0 12 H 8 -0.000009( 11) 5 0.000040( 29) 6 -0.000073( 46) 0 13 H 4 -0.000001( 12) 5 -0.000037( 30) 6 -0.000051( 47) 0 14 H 3 -0.000008( 13) 4 -0.000036( 31) 5 0.000066( 48) 0 15 H 2 -0.000007( 14) 1 0.000017( 32) 6 -0.000127( 49) 0 16 H 1 -0.000001( 15) 2 -0.000020( 33) 3 0.000034( 50) 0 17 H 8 -0.000042( 16) 2 -0.000031( 34) 3 -0.000112( 51) 0 18 B 9 -0.000037( 17) 2 -0.001852( 35) 3 0.002147( 52) 0 19 H 18 -0.000465( 18) 1 -0.000292( 36) 2 0.000448( 53) 0 20 H 18 -0.000233( 19) 19 -0.000428( 37) 1 -0.000292( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002922043 RMS 0.000754501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt300 Step number 1 out of a maximum of 20 Point Number: 300 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 11.93708 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357474 -0.088800 -0.280098 2 6 0 -2.357571 -0.088853 1.110160 3 6 0 -1.147738 -0.088807 1.799895 4 6 0 0.054771 -0.096527 1.106695 5 6 0 0.066179 -0.095852 -0.291494 6 6 0 -1.153369 -0.085414 -0.974092 7 1 0 -1.157619 -0.077533 -2.058620 8 6 0 1.320593 -0.135433 -1.077687 9 6 0 2.566952 -0.565967 -0.593519 10 1 0 3.263976 -1.009424 -1.289343 11 1 0 2.642393 -0.918873 0.425019 12 1 0 1.175226 -0.143303 -2.151263 13 1 0 0.987220 -0.087753 1.656359 14 1 0 -1.141874 -0.083321 2.883286 15 1 0 -3.294089 -0.087000 1.654796 16 1 0 -3.293677 -0.087402 -0.825250 17 1 0 1.592055 1.616936 -1.150408 18 5 0 2.645848 1.163362 -0.692699 19 1 0 3.457347 1.425358 -1.529545 20 1 0 2.677922 1.575733 0.428099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406206 1.392634 0.000000 4 C 2.782477 2.412357 1.388025 0.000000 5 C 2.423690 2.799865 2.418171 1.398236 0.000000 6 C 1.389788 2.407119 2.773994 2.406117 1.397621 7 H 2.145442 3.388389 3.858544 3.389612 2.149593 8 C 3.763841 4.279922 3.791478 2.524944 1.480952 9 C 4.957408 5.232694 4.444664 3.069553 2.562439 10 H 5.785052 6.181169 5.463895 4.107722 3.472207 11 H 5.117116 5.114488 4.116356 2.799415 2.797791 12 H 3.998024 4.808378 4.583751 3.445562 2.165866 13 H 3.864821 3.389095 2.139778 1.082436 2.154650 14 H 3.388910 2.149867 1.083421 2.142057 3.396878 15 H 2.149666 1.083373 2.151250 3.393430 3.883236 16 H 1.083360 2.149908 3.390640 3.865825 3.401999 17 H 4.389277 4.859982 4.372678 3.223928 2.449423 18 B 5.174107 5.463749 4.708742 3.396884 2.898496 19 H 6.137259 6.563090 5.880874 4.565460 3.917508 20 H 5.350460 5.347171 4.391832 3.184001 3.183270 6 7 8 9 10 6 C 0.000000 7 H 1.084565 0.000000 8 C 2.476635 2.665918 0.000000 9 C 3.770484 4.032061 1.404702 0.000000 10 H 4.523948 4.583744 2.141354 1.080123 0.000000 11 H 4.130372 4.616969 2.149199 1.080580 1.825816 12 H 2.609872 2.335610 1.083402 2.131223 2.419906 13 H 3.391371 4.289698 2.754708 2.790375 3.835395 14 H 3.857395 4.941934 4.664307 5.106516 6.138404 15 H 3.390241 4.284162 5.363216 6.295723 7.247553 16 H 2.145479 2.466586 4.621420 5.884700 6.638398 17 H 3.235187 3.355113 1.774761 2.454713 3.116470 18 B 4.009074 4.227520 1.895095 1.733967 2.336464 19 H 4.883612 4.882266 2.684393 2.373673 2.454231 20 H 4.405035 4.860909 2.652889 2.375479 3.158497 11 12 13 14 15 11 H 0.000000 12 H 3.064525 0.000000 13 H 2.224086 3.812665 0.000000 14 H 4.589324 5.542493 2.457317 0.000000 15 H 6.119328 5.870606 4.281309 2.478151 0.000000 16 H 6.123026 4.661816 4.948178 4.287600 2.480045 17 H 3.164728 2.067340 3.339121 5.161001 5.886167 18 B 2.363263 2.448982 3.135987 5.356186 6.508225 19 H 3.159096 2.838187 4.305929 6.549964 7.616373 20 H 2.494861 3.444747 2.671008 4.834381 6.319365 16 17 18 19 20 16 H 0.000000 17 H 5.184677 0.000000 18 B 6.071239 1.235195 0.000000 19 H 6.954194 1.913051 1.194773 0.000000 20 H 6.324310 1.916374 1.194683 2.112460 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9998859 1.0703322 0.9267516 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2403511460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.007548 0.019389 0.007725 Rot= 0.999976 -0.001587 0.006607 -0.000990 Ang= -0.79 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372174391 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17796508D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.17D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 3.71D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-09 4.66D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.99D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000022061 0.000013016 -0.000014500 2 6 0.000006480 0.000002713 -0.000012525 3 6 0.000006083 0.000009441 0.000000874 4 6 0.000006545 -0.000000799 0.000017815 5 6 0.000041468 -0.000001598 0.000022997 6 6 0.000033107 0.000020726 -0.000000588 7 1 0.000000544 -0.000003136 0.000000200 8 6 -0.000000467 -0.000359952 0.000015219 9 6 -0.000158505 -0.000231203 -0.000047352 10 1 0.000013143 0.000034025 0.000005628 11 1 -0.000003963 0.000027703 0.000001929 12 1 0.000009983 0.000009811 0.000006526 13 1 0.000001600 -0.000009625 -0.000002116 14 1 -0.000000316 0.000002438 -0.000000145 15 1 0.000000255 -0.000000188 -0.000001225 16 1 0.000002420 0.000001440 -0.000002039 17 1 0.000046518 0.000137036 0.000017705 18 5 -0.000158528 0.000418142 -0.000062388 19 1 0.000048743 -0.000032801 0.000043678 20 1 0.000082833 -0.000037189 0.000010308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418142 RMS 0.000087303 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000019( 1) 3 C 2 -0.000037( 2) 1 -0.000176( 20) 4 C 3 -0.000037( 3) 2 -0.000218( 21) 1 0.000311( 38) 0 5 C 4 0.000020( 4) 3 -0.000149( 22) 2 0.000164( 39) 0 6 C 1 -0.000005( 5) 2 -0.000095( 23) 3 0.000232( 40) 0 7 H 6 -0.000000( 6) 1 0.000001( 24) 2 -0.000006( 41) 0 8 C 5 -0.000091( 7) 6 -0.000097( 25) 1 -0.000025( 42) 0 9 C 8 -0.000224( 8) 5 0.000002( 26) 6 -0.000289( 43) 0 10 H 9 -0.000009( 9) 8 0.000018( 27) 5 0.000062( 44) 0 11 H 9 -0.000008( 10) 8 -0.000018( 28) 5 -0.000046( 45) 0 12 H 8 -0.000008( 11) 5 0.000018( 29) 6 0.000019( 46) 0 13 H 4 0.000000( 12) 5 -0.000005( 30) 6 -0.000017( 47) 0 14 H 3 -0.000000( 13) 4 0.000001( 31) 5 0.000004( 48) 0 15 H 2 -0.000001( 14) 1 -0.000002( 32) 6 0.000000( 49) 0 16 H 1 -0.000001( 15) 2 0.000006( 33) 3 0.000003( 50) 0 17 H 8 0.000142( 16) 2 0.000032( 34) 3 0.000109( 51) 0 18 B 9 0.000333( 17) 2 -0.000129( 35) 3 -0.000014( 52) 0 19 H 18 -0.000005( 18) 1 -0.000004( 36) 2 0.000074( 53) 0 20 H 18 -0.000002( 19) 19 -0.000108( 37) 1 -0.000145( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000332584 RMS 0.000109671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt301 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03980 NET REACTION COORDINATE UP TO THIS POINT = 0.03980 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357324 -0.088718 -0.280167 2 6 0 -2.357520 -0.088824 1.110090 3 6 0 -1.147702 -0.088745 1.799899 4 6 0 0.054821 -0.096548 1.106790 5 6 0 0.066448 -0.095907 -0.291449 6 6 0 -1.153161 -0.085297 -0.974099 7 1 0 -1.157388 -0.077531 -2.058623 8 6 0 1.320602 -0.137812 -1.077422 9 6 0 2.565785 -0.567297 -0.593824 10 1 0 3.265432 -1.007126 -1.289200 11 1 0 2.643259 -0.917543 0.425432 12 1 0 1.175964 -0.141914 -2.151089 13 1 0 0.987220 -0.087962 1.656543 14 1 0 -1.141900 -0.083220 2.883289 15 1 0 -3.294063 -0.087001 1.654683 16 1 0 -3.293488 -0.087308 -0.825384 17 1 0 1.596102 1.628341 -1.149196 18 5 0 2.644823 1.166258 -0.693185 19 1 0 3.461163 1.422213 -1.527327 20 1 0 2.682474 1.572451 0.429816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406213 1.392658 0.000000 4 C 2.782472 2.412355 1.387992 0.000000 5 C 2.423809 2.799996 2.418253 1.398288 0.000000 6 C 1.389806 2.407143 2.774006 2.406127 1.397701 7 H 2.145431 3.388390 3.858550 3.389639 2.149654 8 C 3.763663 4.279741 3.791293 2.524814 1.480679 9 C 4.956250 5.231748 4.443974 3.068979 2.561313 10 H 5.785931 6.182027 5.464587 4.108278 3.472654 11 H 5.117680 5.115009 4.116728 2.799695 2.798028 12 H 3.998412 4.808701 4.583945 3.445692 2.165964 13 H 3.864818 3.389085 2.139730 1.082437 2.154660 14 H 3.388914 2.149883 1.083420 2.142024 3.396944 15 H 2.149681 1.083373 2.151268 3.393420 3.883367 16 H 1.083360 2.149907 3.390651 3.865819 3.402107 17 H 4.396939 4.866636 4.378813 3.231139 2.459391 18 B 5.173685 5.463558 4.708901 3.397455 2.898702 19 H 6.139472 6.564775 5.881758 4.566002 3.918696 20 H 5.353794 5.350153 4.393967 3.185657 3.185472 6 7 8 9 10 6 C 0.000000 7 H 1.084559 0.000000 8 C 2.476476 2.665862 0.000000 9 C 3.769283 4.030821 1.403142 0.000000 10 H 4.524712 4.584483 2.140776 1.080048 0.000000 11 H 4.130875 4.617474 2.148481 1.080535 1.826222 12 H 2.610236 2.336070 1.083373 2.130171 2.420190 13 H 3.391389 4.289745 2.754668 2.790302 3.835690 14 H 3.857406 4.941940 4.664132 5.106033 6.139043 15 H 3.390274 4.284170 5.363031 6.294782 7.248451 16 H 2.145489 2.466556 4.621244 5.883459 6.639324 17 H 3.244327 3.364337 1.788951 2.463646 3.122811 18 B 4.008738 4.227084 1.897840 1.738198 2.337517 19 H 4.885758 4.884928 2.686652 2.373032 2.448817 20 H 4.408083 4.864083 2.655458 2.374864 3.154215 11 12 13 14 15 11 H 0.000000 12 H 3.064802 0.000000 13 H 2.224029 3.812689 0.000000 14 H 4.589617 5.542644 2.457250 0.000000 15 H 6.119857 5.870950 4.281283 2.478163 0.000000 16 H 6.123626 4.662239 4.948174 4.287611 2.480067 17 H 3.171358 2.077043 3.344937 5.165949 5.892185 18 B 2.365065 2.448335 3.137186 5.356457 6.507957 19 H 3.155423 2.838610 4.305585 6.550425 7.618136 20 H 2.490306 3.445241 2.671276 4.835971 6.322426 16 17 18 19 20 16 H 0.000000 17 H 5.191955 0.000000 18 B 6.070621 1.233403 0.000000 19 H 6.956774 1.914139 1.194872 0.000000 20 H 6.327910 1.917448 1.194797 2.111715 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9967356 1.0702336 0.9268692 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1926482058 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000247 0.000104 0.000088 Rot= 1.000000 -0.000066 0.000021 0.000030 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372189946 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17917956D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.28D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.18D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 3.70D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-09 4.71D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.34D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000045442 0.000025036 -0.000019178 2 6 0.000015695 0.000008623 -0.000019526 3 6 0.000010244 0.000017979 0.000000768 4 6 0.000013999 -0.000004829 0.000025904 5 6 0.000076022 -0.000024613 0.000011796 6 6 0.000061432 0.000033686 -0.000003640 7 1 0.000006183 0.000001468 -0.000000269 8 6 -0.000015067 -0.000688955 0.000075957 9 6 -0.000328473 -0.000395459 -0.000087563 10 1 0.000030934 0.000060697 0.000005192 11 1 0.000025073 0.000030632 0.000005815 12 1 0.000018458 0.000033239 0.000008195 13 1 -0.000000484 -0.000001693 0.000005317 14 1 -0.000000545 0.000002436 0.000000053 15 1 0.000000655 0.000000049 -0.000002833 16 1 0.000004695 0.000002659 -0.000003140 17 1 0.000102306 0.000275244 0.000028142 18 5 -0.000254354 0.000796667 -0.000124204 19 1 0.000086229 -0.000084104 0.000061569 20 1 0.000101555 -0.000088760 0.000031646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796667 RMS 0.000164132 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000039( 1) 3 C 2 -0.000080( 2) 1 -0.000364( 20) 4 C 3 -0.000073( 3) 2 -0.000430( 21) 1 0.000393( 38) 0 5 C 4 0.000046( 4) 3 -0.000274( 22) 2 0.000200( 39) 0 6 C 1 -0.000010( 5) 2 -0.000198( 23) 3 0.000305( 40) 0 7 H 6 0.000000( 6) 1 0.000013( 24) 2 0.000003( 41) 0 8 C 5 -0.000193( 7) 6 -0.000202( 25) 1 0.000018( 42) 0 9 C 8 -0.000426( 8) 5 0.000081( 26) 6 -0.000481( 43) 0 10 H 9 -0.000009( 9) 8 0.000034( 27) 5 0.000118( 44) 0 11 H 9 -0.000003( 10) 8 0.000038( 28) 5 -0.000063( 45) 0 12 H 8 -0.000011( 11) 5 0.000034( 29) 6 0.000062( 46) 0 13 H 4 0.000002( 12) 5 0.000010( 30) 6 -0.000003( 47) 0 14 H 3 0.000000( 13) 4 0.000001( 31) 5 0.000004( 48) 0 15 H 2 -0.000002( 14) 1 -0.000004( 32) 6 -0.000000( 49) 0 16 H 1 -0.000002( 15) 2 0.000010( 33) 3 0.000005( 50) 0 17 H 8 0.000286( 16) 2 0.000101( 34) 3 0.000213( 51) 0 18 B 9 0.000596( 17) 2 -0.000277( 35) 3 -0.000070( 52) 0 19 H 18 -0.000004( 18) 1 0.000064( 36) 2 0.000123( 53) 0 20 H 18 0.000001( 19) 19 -0.000073( 37) 1 -0.000251( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000595527 RMS 0.000188560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt302 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03975 NET REACTION COORDINATE UP TO THIS POINT = 0.07955 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357168 -0.088630 -0.280233 2 6 0 -2.357465 -0.088796 1.110023 3 6 0 -1.147666 -0.088682 1.799903 4 6 0 0.054867 -0.096560 1.106882 5 6 0 0.066707 -0.095997 -0.291410 6 6 0 -1.152954 -0.085184 -0.974113 7 1 0 -1.157134 -0.077463 -2.058631 8 6 0 1.320578 -0.140195 -1.077135 9 6 0 2.564625 -0.568632 -0.594139 10 1 0 3.266841 -1.004751 -1.289154 11 1 0 2.644325 -0.916353 0.425770 12 1 0 1.176682 -0.140526 -2.150885 13 1 0 0.987199 -0.088008 1.656755 14 1 0 -1.141923 -0.083112 2.883292 15 1 0 -3.294037 -0.086998 1.654567 16 1 0 -3.293297 -0.087190 -0.825511 17 1 0 1.600244 1.639708 -1.148139 18 5 0 2.643845 1.169202 -0.693654 19 1 0 3.465023 1.418902 -1.525066 20 1 0 2.686582 1.569030 0.431556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390256 0.000000 3 C 2.406213 1.392677 0.000000 4 C 2.782457 2.412347 1.387958 0.000000 5 C 2.423913 2.800121 2.418336 1.398342 0.000000 6 C 1.389824 2.407173 2.774023 2.406138 1.397775 7 H 2.145438 3.388405 3.858562 3.389658 2.149698 8 C 3.763446 4.279521 3.791073 2.524650 1.480374 9 C 4.955097 5.230812 4.443298 3.068421 2.560200 10 H 5.786768 6.182868 5.465285 4.108841 3.473066 11 H 5.118447 5.115756 4.117339 2.800226 2.798472 12 H 3.998766 4.808991 4.584104 3.445787 2.166027 13 H 3.864805 3.389056 2.139660 1.082440 2.154696 14 H 3.388915 2.149898 1.083419 2.141991 3.397012 15 H 2.149693 1.083374 2.151286 3.393407 3.883492 16 H 1.083359 2.149900 3.390653 3.865803 3.402201 17 H 4.404716 4.873447 4.385122 3.238508 2.469492 18 B 5.173316 5.463416 4.709104 3.398071 2.898994 19 H 6.141675 6.566447 5.882613 4.566502 3.919870 20 H 5.356669 5.352674 4.395662 3.186876 3.187278 6 7 8 9 10 6 C 0.000000 7 H 1.084554 0.000000 8 C 2.476287 2.665769 0.000000 9 C 3.768090 4.029575 1.401606 0.000000 10 H 4.525422 4.585141 2.140176 1.079978 0.000000 11 H 4.131567 4.618125 2.147895 1.080499 1.826556 12 H 2.610567 2.336489 1.083349 2.129113 2.420379 13 H 3.391419 4.289798 2.754636 2.790304 3.836087 14 H 3.857421 4.941950 4.663921 5.105562 6.139702 15 H 3.390309 4.284191 5.362807 6.293852 7.249337 16 H 2.145496 2.466551 4.621035 5.882225 6.640203 17 H 3.253557 3.373545 1.803138 2.472592 3.128993 18 B 4.008469 4.226675 1.900688 1.742482 2.338550 19 H 4.887897 4.887549 2.688879 2.372263 2.443159 20 H 4.410710 4.866839 2.657737 2.374136 3.149904 11 12 13 14 15 11 H 0.000000 12 H 3.065133 0.000000 13 H 2.224307 3.812714 0.000000 14 H 4.590140 5.542759 2.457149 0.000000 15 H 6.120614 5.871257 4.281237 2.478179 0.000000 16 H 6.124424 4.662636 4.948160 4.287615 2.480078 17 H 3.178167 2.086657 3.350859 5.171076 5.898361 18 B 2.366991 2.447750 3.138387 5.356760 6.507736 19 H 3.151623 2.839009 4.305157 6.550850 7.619888 20 H 2.485749 3.445488 2.671103 4.837152 6.325029 16 17 18 19 20 16 H 0.000000 17 H 5.199328 0.000000 18 B 6.070055 1.231680 0.000000 19 H 6.959352 1.915263 1.194960 0.000000 20 H 6.331053 1.918479 1.194900 2.111132 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9935622 1.0701306 0.9269858 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1449971414 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000243 0.000102 0.000085 Rot= 1.000000 -0.000066 0.000020 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372214579 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18027613D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.28D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.19D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 3.68D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-09 4.76D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.92D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000065118 0.000037849 -0.000027549 2 6 0.000022924 0.000011613 -0.000027943 3 6 0.000014448 0.000026910 0.000001962 4 6 0.000019584 -0.000004212 0.000037979 5 6 0.000105100 -0.000042563 0.000018263 6 6 0.000086608 0.000046896 -0.000005173 7 1 0.000008918 0.000002346 -0.000000348 8 6 -0.000023587 -0.000981177 0.000108245 9 6 -0.000467536 -0.000565365 -0.000131070 10 1 0.000044680 0.000085265 0.000004556 11 1 0.000036388 0.000041373 0.000008359 12 1 0.000024886 0.000045170 0.000010312 13 1 -0.000000649 -0.000001317 0.000007428 14 1 -0.000000840 0.000003964 0.000000159 15 1 0.000000913 0.000000033 -0.000004079 16 1 0.000006696 0.000004418 -0.000004421 17 1 0.000144236 0.000387524 0.000036373 18 5 -0.000354946 0.001142511 -0.000170294 19 1 0.000126532 -0.000117797 0.000087437 20 1 0.000140528 -0.000123438 0.000049803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142511 RMS 0.000234058 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000057( 1) 3 C 2 -0.000113( 2) 1 -0.000516( 20) 4 C 3 -0.000101( 3) 2 -0.000611( 21) 1 0.000606( 38) 0 5 C 4 0.000070( 4) 3 -0.000386( 22) 2 0.000303( 39) 0 6 C 1 -0.000018( 5) 2 -0.000285( 23) 3 0.000450( 40) 0 7 H 6 0.000000( 6) 1 0.000018( 24) 2 0.000004( 41) 0 8 C 5 -0.000271( 7) 6 -0.000294( 25) 1 0.000041( 42) 0 9 C 8 -0.000602( 8) 5 0.000129( 26) 6 -0.000709( 43) 0 10 H 9 -0.000010( 9) 8 0.000045( 27) 5 0.000168( 44) 0 11 H 9 -0.000003( 10) 8 0.000056( 28) 5 -0.000086( 45) 0 12 H 8 -0.000014( 11) 5 0.000046( 29) 6 0.000085( 46) 0 13 H 4 0.000003( 12) 5 0.000014( 30) 6 -0.000002( 47) 0 14 H 3 0.000000( 13) 4 0.000002( 31) 5 0.000007( 48) 0 15 H 2 -0.000003( 14) 1 -0.000006( 32) 6 -0.000000( 49) 0 16 H 1 -0.000004( 15) 2 0.000015( 33) 3 0.000008( 50) 0 17 H 8 0.000403( 16) 2 0.000149( 34) 3 0.000291( 51) 0 18 B 9 0.000861( 17) 2 -0.000389( 35) 3 -0.000052( 52) 0 19 H 18 -0.000002( 18) 1 0.000106( 36) 2 0.000172( 53) 0 20 H 18 0.000007( 19) 19 -0.000098( 37) 1 -0.000351( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000861047 RMS 0.000272038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt303 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.11934 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357010 -0.088537 -0.280301 2 6 0 -2.357409 -0.088767 1.109954 3 6 0 -1.147631 -0.088615 1.799908 4 6 0 0.054915 -0.096570 1.106976 5 6 0 0.066961 -0.096106 -0.291366 6 6 0 -1.152746 -0.085072 -0.974125 7 1 0 -1.156874 -0.077394 -2.058638 8 6 0 1.320536 -0.142583 -1.076862 9 6 0 2.563471 -0.569992 -0.594465 10 1 0 3.268235 -1.002369 -1.289131 11 1 0 2.645390 -0.915204 0.426084 12 1 0 1.177372 -0.139221 -2.150683 13 1 0 0.987181 -0.088041 1.656967 14 1 0 -1.141949 -0.082993 2.883297 15 1 0 -3.294010 -0.086997 1.654449 16 1 0 -3.293103 -0.087057 -0.825638 17 1 0 1.604349 1.650928 -1.147139 18 5 0 2.642895 1.172208 -0.694103 19 1 0 3.468892 1.415599 -1.522732 20 1 0 2.690620 1.565601 0.433280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390255 0.000000 3 C 2.406214 1.392695 0.000000 4 C 2.782442 2.412339 1.387925 0.000000 5 C 2.424008 2.800237 2.418413 1.398394 0.000000 6 C 1.389840 2.407200 2.774040 2.406150 1.397843 7 H 2.145446 3.388421 3.858574 3.389678 2.149738 8 C 3.763214 4.279292 3.790853 2.524492 1.480072 9 C 4.953951 5.229884 4.442637 3.067879 2.559101 10 H 5.787591 6.183701 5.465984 4.109407 3.473471 11 H 5.119216 5.116511 4.117968 2.800775 2.798920 12 H 3.999094 4.809260 4.584252 3.445877 2.166086 13 H 3.864792 3.389027 2.139592 1.082443 2.154732 14 H 3.388917 2.149912 1.083418 2.141958 3.397076 15 H 2.149704 1.083374 2.151303 3.393393 3.883608 16 H 1.083358 2.149894 3.390656 3.865787 3.402288 17 H 4.412427 4.880219 4.391411 3.245848 2.479523 18 B 5.172984 5.463307 4.709337 3.398724 2.899354 19 H 6.143874 6.568100 5.883441 4.566974 3.921051 20 H 5.359472 5.355131 4.397303 3.188043 3.189039 6 7 8 9 10 6 C 0.000000 7 H 1.084549 0.000000 8 C 2.476083 2.665651 0.000000 9 C 3.766903 4.028327 1.400097 0.000000 10 H 4.526117 4.585773 2.139585 1.079909 0.000000 11 H 4.132256 4.618765 2.147330 1.080464 1.826881 12 H 2.610875 2.336878 1.083328 2.128062 2.420538 13 H 3.391450 4.289849 2.754617 2.790325 3.836495 14 H 3.857437 4.941961 4.663715 5.105109 6.140369 15 H 3.390342 4.284211 5.362573 6.292931 7.250216 16 H 2.145503 2.466548 4.620808 5.880997 6.641068 17 H 3.262698 3.382644 1.817187 2.481501 3.135070 18 B 4.008249 4.226312 1.903632 1.746854 2.339635 19 H 4.890042 4.890187 2.691127 2.371505 2.437499 20 H 4.413272 4.869528 2.659991 2.373433 3.145601 11 12 13 14 15 11 H 0.000000 12 H 3.065445 0.000000 13 H 2.224619 3.812740 0.000000 14 H 4.590688 5.542866 2.457052 0.000000 15 H 6.121380 5.871543 4.281192 2.478195 0.000000 16 H 6.125222 4.663005 4.948147 4.287619 2.480087 17 H 3.184938 2.096197 3.356772 5.176200 5.904507 18 B 2.368990 2.447291 3.139609 5.357085 6.507545 19 H 3.147805 2.839516 4.304684 6.551238 7.621622 20 H 2.481228 3.445751 2.670889 4.838288 6.327570 16 17 18 19 20 16 H 0.000000 17 H 5.206630 0.000000 18 B 6.069525 1.230038 0.000000 19 H 6.961931 1.916499 1.195046 0.000000 20 H 6.334122 1.919633 1.195001 2.110495 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9903121 1.0700217 0.9271010 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0965734491 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000241 0.000098 0.000084 Rot= 1.000000 -0.000065 0.000020 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372247122 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18120024D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.28D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 3.67D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.12D-09 4.82D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.93D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000082734 0.000050929 -0.000035259 2 6 0.000029574 0.000015092 -0.000035894 3 6 0.000018080 0.000036082 0.000003169 4 6 0.000025137 -0.000004794 0.000049406 5 6 0.000129215 -0.000062972 0.000024961 6 6 0.000109210 0.000058283 -0.000005711 7 1 0.000011468 0.000002864 -0.000000347 8 6 -0.000035234 -0.001234882 0.000131024 9 6 -0.000587925 -0.000720610 -0.000168817 10 1 0.000056413 0.000106167 0.000004164 11 1 0.000045362 0.000049871 0.000010397 12 1 0.000029865 0.000053624 0.000011790 13 1 -0.000000740 -0.000001418 0.000009366 14 1 -0.000001174 0.000005445 0.000000255 15 1 0.000001170 0.000000033 -0.000005258 16 1 0.000008508 0.000006140 -0.000005616 17 1 0.000178388 0.000480712 0.000043741 18 5 -0.000434389 0.001458922 -0.000205931 19 1 0.000160409 -0.000145993 0.000109898 20 1 0.000173932 -0.000153495 0.000064661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458922 RMS 0.000295978 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000074( 1) 3 C 2 -0.000144( 2) 1 -0.000655( 20) 4 C 3 -0.000126( 3) 2 -0.000778( 21) 1 0.000826( 38) 0 5 C 4 0.000092( 4) 3 -0.000488( 22) 2 0.000412( 39) 0 6 C 1 -0.000025( 5) 2 -0.000367( 23) 3 0.000592( 40) 0 7 H 6 0.000000( 6) 1 0.000023( 24) 2 0.000005( 41) 0 8 C 5 -0.000339( 7) 6 -0.000378( 25) 1 0.000068( 42) 0 9 C 8 -0.000751( 8) 5 0.000171( 26) 6 -0.000928( 43) 0 10 H 9 -0.000010( 9) 8 0.000055( 27) 5 0.000210( 44) 0 11 H 9 -0.000004( 10) 8 0.000071( 28) 5 -0.000105( 45) 0 12 H 8 -0.000016( 11) 5 0.000055( 29) 6 0.000101( 46) 0 13 H 4 0.000004( 12) 5 0.000017( 30) 6 -0.000002( 47) 0 14 H 3 0.000000( 13) 4 0.000002( 31) 5 0.000010( 48) 0 15 H 2 -0.000004( 14) 1 -0.000008( 32) 6 -0.000000( 49) 0 16 H 1 -0.000005( 15) 2 0.000019( 33) 3 0.000011( 50) 0 17 H 8 0.000500( 16) 2 0.000186( 34) 3 0.000357( 51) 0 18 B 9 0.001109( 17) 2 -0.000475( 35) 3 -0.000016( 52) 0 19 H 18 -0.000002( 18) 1 0.000140( 36) 2 0.000215( 53) 0 20 H 18 0.000011( 19) 19 -0.000119( 37) 1 -0.000437( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001109121 RMS 0.000349459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt304 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.15913 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356850 -0.088435 -0.280369 2 6 0 -2.357352 -0.088737 1.109884 3 6 0 -1.147596 -0.088543 1.799915 4 6 0 0.054964 -0.096579 1.107074 5 6 0 0.067209 -0.096235 -0.291318 6 6 0 -1.152536 -0.084961 -0.974135 7 1 0 -1.156608 -0.077328 -2.058644 8 6 0 1.320477 -0.144977 -1.076602 9 6 0 2.562318 -0.571381 -0.594797 10 1 0 3.269614 -0.999988 -1.289119 11 1 0 2.646441 -0.914095 0.426378 12 1 0 1.178035 -0.137995 -2.150484 13 1 0 0.987164 -0.088072 1.657181 14 1 0 -1.141977 -0.082862 2.883303 15 1 0 -3.293983 -0.086995 1.654327 16 1 0 -3.292907 -0.086909 -0.825767 17 1 0 1.608395 1.661992 -1.146166 18 5 0 2.641975 1.175281 -0.694534 19 1 0 3.472742 1.412317 -1.520351 20 1 0 2.694611 1.562169 0.434984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390254 0.000000 3 C 2.406217 1.392714 0.000000 4 C 2.782429 2.412330 1.387892 0.000000 5 C 2.424097 2.800343 2.418484 1.398445 0.000000 6 C 1.389854 2.407225 2.774057 2.406163 1.397907 7 H 2.145453 3.388435 3.858586 3.389697 2.149774 8 C 3.762967 4.279055 3.790636 2.524342 1.479773 9 C 4.952809 5.228961 4.441985 3.067348 2.558013 10 H 5.788402 6.184524 5.466682 4.109971 3.473870 11 H 5.119974 5.117259 4.118599 2.801327 2.799361 12 H 3.999400 4.809510 4.584393 3.445966 2.166143 13 H 3.864781 3.389000 2.139526 1.082445 2.154769 14 H 3.388919 2.149927 1.083418 2.141926 3.397135 15 H 2.149714 1.083374 2.151320 3.393380 3.883714 16 H 1.083358 2.149887 3.390659 3.865774 3.402367 17 H 4.420042 4.886918 4.397642 3.253123 2.489454 18 B 5.172694 5.463235 4.709604 3.399418 2.899785 19 H 6.146052 6.569726 5.884239 4.567421 3.922232 20 H 5.362227 5.357547 4.398913 3.189183 3.190776 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 C 2.475862 2.665508 0.000000 9 C 3.765719 4.027076 1.398615 0.000000 10 H 4.526798 4.586383 2.139005 1.079841 0.000000 11 H 4.132932 4.619382 2.146782 1.080429 1.827198 12 H 2.611163 2.337236 1.083310 2.127022 2.420678 13 H 3.391482 4.289898 2.754615 2.790358 3.836907 14 H 3.857453 4.941972 4.663517 5.104668 6.141040 15 H 3.390370 4.284229 5.362329 6.292015 7.251085 16 H 2.145508 2.466546 4.620563 5.879772 6.641919 17 H 3.271724 3.391620 1.831085 2.490367 3.141054 18 B 4.008079 4.225997 1.906676 1.751320 2.340782 19 H 4.892176 4.892819 2.693385 2.370776 2.431860 20 H 4.415788 4.872167 2.662232 2.372758 3.141306 11 12 13 14 15 11 H 0.000000 12 H 3.065740 0.000000 13 H 2.224947 3.812773 0.000000 14 H 4.591246 5.542969 2.456959 0.000000 15 H 6.122140 5.871808 4.281148 2.478211 0.000000 16 H 6.126007 4.663347 4.948135 4.287624 2.480094 17 H 3.191655 2.105663 3.362649 5.181283 5.910586 18 B 2.371067 2.446958 3.140864 5.357438 6.507387 19 H 3.143998 2.840108 4.304181 6.551593 7.623326 20 H 2.476747 3.446041 2.670662 4.839401 6.330071 16 17 18 19 20 16 H 0.000000 17 H 5.213835 0.000000 18 B 6.069033 1.228472 0.000000 19 H 6.964491 1.917848 1.195129 0.000000 20 H 6.337138 1.920902 1.195100 2.109805 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9869788 1.0699070 0.9272153 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0473445890 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000238 0.000093 0.000083 Rot= 1.000000 -0.000065 0.000020 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372286436 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18193172D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.28D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.40D-04 3.66D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.13D-09 4.87D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.93D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000098374 0.000064204 -0.000042302 2 6 0.000035710 0.000019118 -0.000043255 3 6 0.000021229 0.000045163 0.000004346 4 6 0.000030427 -0.000006539 0.000059869 5 6 0.000148316 -0.000086176 0.000031782 6 6 0.000129079 0.000067685 -0.000005656 7 1 0.000013801 0.000003199 -0.000000300 8 6 -0.000049580 -0.001451275 0.000146421 9 6 -0.000689903 -0.000860174 -0.000201196 10 1 0.000066025 0.000123667 0.000003796 11 1 0.000052381 0.000056147 0.000011852 12 1 0.000033533 0.000059078 0.000012916 13 1 -0.000000774 -0.000001700 0.000011071 14 1 -0.000001521 0.000006916 0.000000352 15 1 0.000001401 0.000000114 -0.000006341 16 1 0.000010114 0.000007904 -0.000006700 17 1 0.000205528 0.000556079 0.000050039 18 5 -0.000493889 0.001744410 -0.000232644 19 1 0.000188165 -0.000168974 0.000129270 20 1 0.000201585 -0.000178846 0.000076680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744410 RMS 0.000349990 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000091( 1) 3 C 2 -0.000172( 2) 1 -0.000780( 20) 4 C 3 -0.000148( 3) 2 -0.000928( 21) 1 0.001047( 38) 0 5 C 4 0.000114( 4) 3 -0.000579( 22) 2 0.000522( 39) 0 6 C 1 -0.000033( 5) 2 -0.000442( 23) 3 0.000726( 40) 0 7 H 6 0.000000( 6) 1 0.000028( 24) 2 0.000006( 41) 0 8 C 5 -0.000397( 7) 6 -0.000454( 25) 1 0.000102( 42) 0 9 C 8 -0.000875( 8) 5 0.000211( 26) 6 -0.001136( 43) 0 10 H 9 -0.000011( 9) 8 0.000063( 27) 5 0.000245( 44) 0 11 H 9 -0.000004( 10) 8 0.000082( 28) 5 -0.000118( 45) 0 12 H 8 -0.000018( 11) 5 0.000062( 29) 6 0.000111( 46) 0 13 H 4 0.000005( 12) 5 0.000020( 30) 6 -0.000003( 47) 0 14 H 3 0.000000( 13) 4 0.000003( 31) 5 0.000012( 48) 0 15 H 2 -0.000004( 14) 1 -0.000010( 32) 6 -0.000000( 49) 0 16 H 1 -0.000005( 15) 2 0.000022( 33) 3 0.000014( 50) 0 17 H 8 0.000578( 16) 2 0.000213( 34) 3 0.000410( 51) 0 18 B 9 0.001338( 17) 2 -0.000535( 35) 3 0.000033( 52) 0 19 H 18 -0.000002( 18) 1 0.000170( 36) 2 0.000252( 53) 0 20 H 18 0.000014( 19) 19 -0.000136( 37) 1 -0.000509( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001338013 RMS 0.000420410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt305 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.19892 # OF POINTS ALONG THE PATH = 305 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356687 -0.088326 -0.280440 2 6 0 -2.357292 -0.088704 1.109812 3 6 0 -1.147560 -0.088466 1.799923 4 6 0 0.055014 -0.096592 1.107174 5 6 0 0.067452 -0.096385 -0.291264 6 6 0 -1.152324 -0.084850 -0.974144 7 1 0 -1.156334 -0.077266 -2.058648 8 6 0 1.320401 -0.147377 -1.076357 9 6 0 2.561167 -0.572799 -0.595132 10 1 0 3.270977 -0.997612 -1.289115 11 1 0 2.647472 -0.913029 0.426656 12 1 0 1.178672 -0.136850 -2.150289 13 1 0 0.987150 -0.088106 1.657398 14 1 0 -1.142009 -0.082721 2.883310 15 1 0 -3.293955 -0.086991 1.654201 16 1 0 -3.292707 -0.086748 -0.825899 17 1 0 1.612373 1.672893 -1.145209 18 5 0 2.641086 1.178424 -0.694950 19 1 0 3.476564 1.409067 -1.517936 20 1 0 2.698558 1.558739 0.436665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390252 0.000000 3 C 2.406220 1.392733 0.000000 4 C 2.782417 2.412321 1.387859 0.000000 5 C 2.424177 2.800439 2.418550 1.398494 0.000000 6 C 1.389867 2.407246 2.774073 2.406177 1.397966 7 H 2.145459 3.388447 3.858597 3.389715 2.149805 8 C 3.762705 4.278809 3.790420 2.524201 1.479476 9 C 4.951670 5.228042 4.441342 3.066826 2.556935 10 H 5.789200 6.185336 5.467374 4.110530 3.474261 11 H 5.120716 5.117996 4.119228 2.801877 2.799789 12 H 3.999682 4.809743 4.584525 3.446055 2.166199 13 H 3.864772 3.388973 2.139462 1.082448 2.154808 14 H 3.388922 2.149941 1.083417 2.141895 3.397191 15 H 2.149722 1.083374 2.151336 3.393365 3.883811 16 H 1.083357 2.149880 3.390664 3.865761 3.402440 17 H 4.427546 4.893525 4.403796 3.260318 2.499269 18 B 5.172447 5.463200 4.709908 3.400159 2.900291 19 H 6.148203 6.571321 5.885008 4.567845 3.923411 20 H 5.364939 5.359927 4.400498 3.190302 3.192497 6 7 8 9 10 6 C 0.000000 7 H 1.084538 0.000000 8 C 2.475626 2.665338 0.000000 9 C 3.764539 4.025822 1.397162 0.000000 10 H 4.527464 4.586971 2.138438 1.079773 0.000000 11 H 4.133590 4.619975 2.146250 1.080396 1.827507 12 H 2.611430 2.337563 1.083295 2.125995 2.420800 13 H 3.391514 4.289946 2.754629 2.790403 3.837318 14 H 3.857468 4.941982 4.663325 5.104238 6.141710 15 H 3.390396 4.284246 5.362077 6.291102 7.251943 16 H 2.145512 2.466546 4.620300 5.878549 6.642755 17 H 3.280621 3.400465 1.844823 2.499185 3.146947 18 B 4.007963 4.225733 1.909824 1.755885 2.341993 19 H 4.894292 4.895436 2.695654 2.370087 2.426259 20 H 4.418264 4.874760 2.664467 2.372117 3.137023 11 12 13 14 15 11 H 0.000000 12 H 3.066019 0.000000 13 H 2.225285 3.812812 0.000000 14 H 4.591811 5.543069 2.456869 0.000000 15 H 6.122889 5.872055 4.281106 2.478226 0.000000 16 H 6.126775 4.663663 4.948125 4.287628 2.480100 17 H 3.198310 2.115054 3.368476 5.186306 5.916582 18 B 2.373229 2.446755 3.142156 5.357820 6.507265 19 H 3.140217 2.840781 4.303656 6.551916 7.624996 20 H 2.472316 3.446361 2.670432 4.840498 6.332538 16 17 18 19 20 16 H 0.000000 17 H 5.220930 0.000000 18 B 6.068583 1.226981 0.000000 19 H 6.967023 1.919306 1.195210 0.000000 20 H 6.340107 1.922279 1.195196 2.109065 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9835584 1.0697864 0.9273287 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9972852400 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000235 0.000089 0.000082 Rot= 1.000000 -0.000064 0.000020 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372331432 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18245530D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.39D-04 3.65D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-09 4.93D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000111946 0.000077612 -0.000048588 2 6 0.000041303 0.000023705 -0.000049957 3 6 0.000023832 0.000054029 0.000005506 4 6 0.000035315 -0.000009415 0.000069490 5 6 0.000162806 -0.000111838 0.000038470 6 6 0.000146000 0.000075030 -0.000005203 7 1 0.000015905 0.000003388 -0.000000275 8 6 -0.000065838 -0.001632186 0.000155582 9 6 -0.000774144 -0.000983681 -0.000228652 10 1 0.000073584 0.000137883 0.000003386 11 1 0.000057630 0.000060335 0.000012761 12 1 0.000035973 0.000061885 0.000013676 13 1 -0.000000714 -0.000002108 0.000012546 14 1 -0.000001864 0.000008386 0.000000431 15 1 0.000001657 0.000000303 -0.000007352 16 1 0.000011520 0.000009733 -0.000007665 17 1 0.000226150 0.000614863 0.000055226 18 5 -0.000534818 0.001998399 -0.000251077 19 1 0.000210123 -0.000186853 0.000145629 20 1 0.000223633 -0.000199468 0.000086066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998399 RMS 0.000396332 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000106( 1) 3 C 2 -0.000196( 2) 1 -0.000890( 20) 4 C 3 -0.000165( 3) 2 -0.001060( 21) 1 0.001264( 38) 0 5 C 4 0.000134( 4) 3 -0.000658( 22) 2 0.000633( 39) 0 6 C 1 -0.000042( 5) 2 -0.000509( 23) 3 0.000852( 40) 0 7 H 6 0.000000( 6) 1 0.000033( 24) 2 0.000006( 41) 0 8 C 5 -0.000445( 7) 6 -0.000522( 25) 1 0.000142( 42) 0 9 C 8 -0.000975( 8) 5 0.000250( 26) 6 -0.001332( 43) 0 10 H 9 -0.000012( 9) 8 0.000069( 27) 5 0.000273( 44) 0 11 H 9 -0.000004( 10) 8 0.000091( 28) 5 -0.000128( 45) 0 12 H 8 -0.000019( 11) 5 0.000066( 29) 6 0.000116( 46) 0 13 H 4 0.000006( 12) 5 0.000023( 30) 6 -0.000004( 47) 0 14 H 3 0.000000( 13) 4 0.000004( 31) 5 0.000015( 48) 0 15 H 2 -0.000005( 14) 1 -0.000011( 32) 6 -0.000001( 49) 0 16 H 1 -0.000006( 15) 2 0.000025( 33) 3 0.000017( 50) 0 17 H 8 0.000639( 16) 2 0.000233( 34) 3 0.000451( 51) 0 18 B 9 0.001547( 17) 2 -0.000573( 35) 3 0.000093( 52) 0 19 H 18 -0.000002( 18) 1 0.000195( 36) 2 0.000283( 53) 0 20 H 18 0.000016( 19) 19 -0.000149( 37) 1 -0.000567( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001546991 RMS 0.000484818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt306 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.23871 # OF POINTS ALONG THE PATH = 306 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356522 -0.088209 -0.280512 2 6 0 -2.357231 -0.088668 1.109738 3 6 0 -1.147525 -0.088384 1.799931 4 6 0 0.055067 -0.096607 1.107278 5 6 0 0.067690 -0.096559 -0.291207 6 6 0 -1.152109 -0.084742 -0.974151 7 1 0 -1.156052 -0.077207 -2.058650 8 6 0 1.320308 -0.149782 -1.076126 9 6 0 2.560017 -0.574247 -0.595472 10 1 0 3.272323 -0.995246 -1.289118 11 1 0 2.648481 -0.912008 0.426917 12 1 0 1.179282 -0.135785 -2.150099 13 1 0 0.987137 -0.088145 1.657617 14 1 0 -1.142043 -0.082569 2.883318 15 1 0 -3.293926 -0.086984 1.654071 16 1 0 -3.292505 -0.086570 -0.826034 17 1 0 1.616274 1.683626 -1.144263 18 5 0 2.640230 1.181639 -0.695349 19 1 0 3.480348 1.405861 -1.515493 20 1 0 2.702462 1.555321 0.438322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390250 0.000000 3 C 2.406225 1.392751 0.000000 4 C 2.782408 2.412312 1.387827 0.000000 5 C 2.424250 2.800526 2.418610 1.398542 0.000000 6 C 1.389877 2.407265 2.774088 2.406192 1.398020 7 H 2.145466 3.388457 3.858607 3.389733 2.149831 8 C 3.762429 4.278554 3.790207 2.524067 1.479183 9 C 4.950534 5.227127 4.440708 3.066313 2.555867 10 H 5.789983 6.186135 5.468060 4.111083 3.474642 11 H 5.121441 5.118719 4.119853 2.802421 2.800204 12 H 3.999942 4.809957 4.584651 3.446144 2.166254 13 H 3.864764 3.388948 2.139401 1.082451 2.154848 14 H 3.388925 2.149955 1.083416 2.141865 3.397243 15 H 2.149730 1.083374 2.151352 3.393351 3.883897 16 H 1.083356 2.149873 3.390669 3.865751 3.402506 17 H 4.434927 4.900029 4.409862 3.267420 2.508960 18 B 5.172247 5.463207 4.710252 3.400948 2.900877 19 H 6.150323 6.572882 5.885747 4.568248 3.924587 20 H 5.367609 5.362274 4.402061 3.191405 3.194205 6 7 8 9 10 6 C 0.000000 7 H 1.084533 0.000000 8 C 2.475374 2.665141 0.000000 9 C 3.763362 4.024563 1.395736 0.000000 10 H 4.528115 4.587536 2.137882 1.079706 0.000000 11 H 4.134229 4.620542 2.145733 1.080364 1.827808 12 H 2.611675 2.337858 1.083284 2.124981 2.420905 13 H 3.391546 4.289991 2.754660 2.790458 3.837728 14 H 3.857482 4.941991 4.663141 5.103819 6.142380 15 H 3.390418 4.284262 5.361816 6.290192 7.252788 16 H 2.145515 2.466548 4.620019 5.877329 6.643576 17 H 3.289378 3.409169 1.858393 2.507950 3.152751 18 B 4.007903 4.225523 1.913078 1.760552 2.343274 19 H 4.896387 4.898032 2.697933 2.369446 2.420710 20 H 4.420701 4.877309 2.666698 2.371514 3.132759 11 12 13 14 15 11 H 0.000000 12 H 3.066281 0.000000 13 H 2.225631 3.812859 0.000000 14 H 4.592379 5.543165 2.456783 0.000000 15 H 6.123624 5.872281 4.281065 2.478240 0.000000 16 H 6.127523 4.663952 4.948117 4.287633 2.480105 17 H 3.204898 2.124365 3.374243 5.191258 5.922482 18 B 2.375479 2.446687 3.143487 5.358233 6.507180 19 H 3.136475 2.841532 4.303112 6.552210 7.626632 20 H 2.467945 3.446714 2.670205 4.841581 6.334973 16 17 18 19 20 16 H 0.000000 17 H 5.227903 0.000000 18 B 6.068177 1.225562 0.000000 19 H 6.969522 1.920868 1.195287 0.000000 20 H 6.343029 1.923757 1.195291 2.108278 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800471 1.0696596 0.9274413 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9463520106 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000231 0.000084 0.000082 Rot= 1.000000 -0.000063 0.000020 0.000032 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372381075 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18276245D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.38D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-09 4.98D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.95D-12 1.99D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000123519 0.000091105 -0.000054278 2 6 0.000046419 0.000028872 -0.000056045 3 6 0.000026118 0.000062609 0.000006647 4 6 0.000039762 -0.000013458 0.000077835 5 6 0.000172655 -0.000139580 0.000045213 6 6 0.000160281 0.000080259 -0.000004327 7 1 0.000017754 0.000003445 -0.000000119 8 6 -0.000083437 -0.001779358 0.000159269 9 6 -0.000841482 -0.001090997 -0.000251537 10 1 0.000079222 0.000148928 0.000002892 11 1 0.000061259 0.000062590 0.000013140 12 1 0.000037321 0.000062387 0.000014210 13 1 -0.000000683 -0.000002622 0.000013741 14 1 -0.000002225 0.000009848 0.000000532 15 1 0.000001817 0.000000617 -0.000008214 16 1 0.000012692 0.000011629 -0.000008495 17 1 0.000240816 0.000658254 0.000059360 18 5 -0.000558827 0.002220599 -0.000261852 19 1 0.000226694 -0.000199741 0.000158972 20 1 0.000240324 -0.000215387 0.000093059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220599 RMS 0.000435270 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000120( 1) 3 C 2 -0.000217( 2) 1 -0.000986( 20) 4 C 3 -0.000180( 3) 2 -0.001175( 21) 1 0.001477( 38) 0 5 C 4 0.000152( 4) 3 -0.000726( 22) 2 0.000742( 39) 0 6 C 1 -0.000050( 5) 2 -0.000569( 23) 3 0.000968( 40) 0 7 H 6 0.000000( 6) 1 0.000036( 24) 2 0.000006( 41) 0 8 C 5 -0.000485( 7) 6 -0.000582( 25) 1 0.000188( 42) 0 9 C 8 -0.001053( 8) 5 0.000288( 26) 6 -0.001515( 43) 0 10 H 9 -0.000013( 9) 8 0.000073( 27) 5 0.000295( 44) 0 11 H 9 -0.000004( 10) 8 0.000097( 28) 5 -0.000133( 45) 0 12 H 8 -0.000020( 11) 5 0.000069( 29) 6 0.000117( 46) 0 13 H 4 0.000006( 12) 5 0.000025( 30) 6 -0.000005( 47) 0 14 H 3 0.000001( 13) 4 0.000005( 31) 5 0.000018( 48) 0 15 H 2 -0.000006( 14) 1 -0.000013( 32) 6 -0.000001( 49) 0 16 H 1 -0.000007( 15) 2 0.000028( 33) 3 0.000021( 50) 0 17 H 8 0.000684( 16) 2 0.000245( 34) 3 0.000481( 51) 0 18 B 9 0.001736( 17) 2 -0.000592( 35) 3 0.000164( 52) 0 19 H 18 -0.000004( 18) 1 0.000216( 36) 2 0.000308( 53) 0 20 H 18 0.000017( 19) 19 -0.000159( 37) 1 -0.000611( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001735552 RMS 0.000542967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt307 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.27850 # OF POINTS ALONG THE PATH = 307 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356355 -0.088081 -0.280586 2 6 0 -2.357167 -0.088626 1.109661 3 6 0 -1.147489 -0.088297 1.799941 4 6 0 0.055121 -0.096628 1.107386 5 6 0 0.067921 -0.096759 -0.291145 6 6 0 -1.151893 -0.084635 -0.974156 7 1 0 -1.155763 -0.077153 -2.058651 8 6 0 1.320197 -0.152193 -1.075909 9 6 0 2.558869 -0.575726 -0.595815 10 1 0 3.273650 -0.992893 -1.289128 11 1 0 2.649465 -0.911035 0.427161 12 1 0 1.179863 -0.134802 -2.149915 13 1 0 0.987128 -0.088189 1.657838 14 1 0 -1.142080 -0.082404 2.883327 15 1 0 -3.293896 -0.086970 1.653937 16 1 0 -3.292299 -0.086374 -0.826172 17 1 0 1.620093 1.694183 -1.143325 18 5 0 2.639411 1.184927 -0.695730 19 1 0 3.484088 1.402709 -1.513029 20 1 0 2.706318 1.551921 0.439953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390247 0.000000 3 C 2.406231 1.392769 0.000000 4 C 2.782401 2.412303 1.387795 0.000000 5 C 2.424314 2.800603 2.418663 1.398589 0.000000 6 C 1.389884 2.407279 2.774102 2.406209 1.398069 7 H 2.145473 3.388466 3.858617 3.389750 2.149852 8 C 3.762138 4.278290 3.789996 2.523942 1.478893 9 C 4.949403 5.226215 4.440082 3.065808 2.554810 10 H 5.790750 6.186920 5.468739 4.111629 3.475014 11 H 5.122147 5.119427 4.120471 2.802960 2.800603 12 H 4.000177 4.810151 4.584768 3.446231 2.166308 13 H 3.864759 3.388924 2.139342 1.082453 2.154889 14 H 3.388929 2.149969 1.083415 2.141836 3.397290 15 H 2.149736 1.083374 2.151367 3.393336 3.883974 16 H 1.083355 2.149866 3.390675 3.865743 3.402564 17 H 4.442175 4.906420 4.415831 3.274422 2.518516 18 B 5.172095 5.463256 4.710636 3.401788 2.901546 19 H 6.152409 6.574408 5.886457 4.568632 3.925761 20 H 5.370236 5.364586 4.403603 3.192495 3.195902 6 7 8 9 10 6 C 0.000000 7 H 1.084528 0.000000 8 C 2.475105 2.664918 0.000000 9 C 3.762189 4.023301 1.394338 0.000000 10 H 4.528749 4.588076 2.137338 1.079640 0.000000 11 H 4.134846 4.621080 2.145231 1.080333 1.828102 12 H 2.611899 2.338120 1.083275 2.123981 2.420994 13 H 3.391580 4.290034 2.754706 2.790522 3.838135 14 H 3.857496 4.941999 4.662964 5.103412 6.143048 15 H 3.390436 4.284275 5.361545 6.289287 7.253619 16 H 2.145516 2.466551 4.619721 5.876112 6.644380 17 H 3.297987 3.417723 1.871788 2.516655 3.158462 18 B 4.007904 4.225369 1.916443 1.765324 2.344628 19 H 4.898458 4.900603 2.700226 2.368864 2.415227 20 H 4.423100 4.879813 2.668928 2.370958 3.128525 11 12 13 14 15 11 H 0.000000 12 H 3.066527 0.000000 13 H 2.225984 3.812913 0.000000 14 H 4.592950 5.543257 2.456701 0.000000 15 H 6.124345 5.872487 4.281026 2.478252 0.000000 16 H 6.128252 4.664213 4.948111 4.287638 2.480109 17 H 3.211416 2.133592 3.379942 5.196132 5.928277 18 B 2.377823 2.446757 3.144861 5.358680 6.507134 19 H 3.132785 2.842361 4.302556 6.552476 7.628230 20 H 2.463645 3.447103 2.669985 4.842650 6.337373 16 17 18 19 20 16 H 0.000000 17 H 5.234746 0.000000 18 B 6.067817 1.224210 0.000000 19 H 6.971984 1.922528 1.195360 0.000000 20 H 6.345904 1.925329 1.195382 2.107447 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9764416 1.0695265 0.9275530 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8945113405 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000227 0.000080 0.000081 Rot= 1.000000 -0.000062 0.000020 0.000032 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372434388 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18285155D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-09 5.03D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 2.00D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000132946 0.000104578 -0.000059152 2 6 0.000050897 0.000034664 -0.000061408 3 6 0.000027827 0.000070824 0.000007777 4 6 0.000043689 -0.000018646 0.000085377 5 6 0.000178707 -0.000168884 0.000051407 6 6 0.000171506 0.000083363 -0.000003222 7 1 0.000019358 0.000003382 -0.000000038 8 6 -0.000101579 -0.001894932 0.000158449 9 6 -0.000892757 -0.001181989 -0.000270239 10 1 0.000083037 0.000156974 0.000002314 11 1 0.000063420 0.000063085 0.000013073 12 1 0.000037637 0.000060918 0.000014383 13 1 -0.000000525 -0.000003237 0.000014727 14 1 -0.000002563 0.000011298 0.000000617 15 1 0.000002033 0.000001076 -0.000009010 16 1 0.000013678 0.000013590 -0.000009195 17 1 0.000249927 0.000687578 0.000062446 18 5 -0.000567333 0.002410950 -0.000265549 19 1 0.000238162 -0.000207855 0.000169415 20 1 0.000251933 -0.000226736 0.000097828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410950 RMS 0.000467110 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000133( 1) 3 C 2 -0.000234( 2) 1 -0.001065( 20) 4 C 3 -0.000190( 3) 2 -0.001270( 21) 1 0.001682( 38) 0 5 C 4 0.000169( 4) 3 -0.000781( 22) 2 0.000849( 39) 0 6 C 1 -0.000059( 5) 2 -0.000620( 23) 3 0.001074( 40) 0 7 H 6 -0.000000( 6) 1 0.000040( 24) 2 0.000006( 41) 0 8 C 5 -0.000515( 7) 6 -0.000634( 25) 1 0.000240( 42) 0 9 C 8 -0.001110( 8) 5 0.000325( 26) 6 -0.001684( 43) 0 10 H 9 -0.000013( 9) 8 0.000075( 27) 5 0.000311( 44) 0 11 H 9 -0.000004( 10) 8 0.000101( 28) 5 -0.000135( 45) 0 12 H 8 -0.000020( 11) 5 0.000070( 29) 6 0.000115( 46) 0 13 H 4 0.000007( 12) 5 0.000027( 30) 6 -0.000006( 47) 0 14 H 3 0.000001( 13) 4 0.000005( 31) 5 0.000020( 48) 0 15 H 2 -0.000006( 14) 1 -0.000014( 32) 6 -0.000002( 49) 0 16 H 1 -0.000007( 15) 2 0.000030( 33) 3 0.000024( 50) 0 17 H 8 0.000714( 16) 2 0.000251( 34) 3 0.000501( 51) 0 18 B 9 0.001903( 17) 2 -0.000592( 35) 3 0.000242( 52) 0 19 H 18 -0.000005( 18) 1 0.000233( 36) 2 0.000328( 53) 0 20 H 18 0.000018( 19) 19 -0.000165( 37) 1 -0.000642( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001903193 RMS 0.000594710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt308 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.31829 # OF POINTS ALONG THE PATH = 308 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356185 -0.087943 -0.280662 2 6 0 -2.357102 -0.088579 1.109582 3 6 0 -1.147454 -0.088204 1.799951 4 6 0 0.055178 -0.096655 1.107496 5 6 0 0.068146 -0.096986 -0.291078 6 6 0 -1.151675 -0.084531 -0.974159 7 1 0 -1.155466 -0.077103 -2.058650 8 6 0 1.320068 -0.154612 -1.075707 9 6 0 2.557723 -0.577235 -0.596162 10 1 0 3.274955 -0.990556 -1.289147 11 1 0 2.650423 -0.910113 0.427388 12 1 0 1.180415 -0.133903 -2.149737 13 1 0 0.987121 -0.088241 1.658061 14 1 0 -1.142120 -0.082227 2.883337 15 1 0 -3.293865 -0.086950 1.653799 16 1 0 -3.292091 -0.086159 -0.826312 17 1 0 1.623823 1.704558 -1.142393 18 5 0 2.638629 1.188292 -0.696094 19 1 0 3.487779 1.399623 -1.510550 20 1 0 2.710123 1.548551 0.441558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390244 0.000000 3 C 2.406238 1.392788 0.000000 4 C 2.782396 2.412294 1.387763 0.000000 5 C 2.424370 2.800669 2.418711 1.398634 0.000000 6 C 1.389890 2.407290 2.774116 2.406227 1.398112 7 H 2.145479 3.388473 3.858625 3.389767 2.149868 8 C 3.761832 4.278017 3.789787 2.523824 1.478605 9 C 4.948276 5.225308 4.439465 3.065313 2.553764 10 H 5.791501 6.187691 5.469412 4.112168 3.475375 11 H 5.122834 5.120118 4.121084 2.803491 2.800986 12 H 4.000386 4.810326 4.584877 3.446319 2.166361 13 H 3.864756 3.388901 2.139285 1.082456 2.154932 14 H 3.388934 2.149983 1.083415 2.141808 3.397333 15 H 2.149740 1.083375 2.151382 3.393321 3.884040 16 H 1.083354 2.149859 3.390683 3.865738 3.402615 17 H 4.449281 4.912687 4.421692 3.281314 2.527930 18 B 5.171994 5.463350 4.711062 3.402683 2.902303 19 H 6.154460 6.575900 5.887140 4.569000 3.926937 20 H 5.372819 5.366863 4.405122 3.193573 3.197591 6 7 8 9 10 6 C 0.000000 7 H 1.084523 0.000000 8 C 2.474821 2.664668 0.000000 9 C 3.761020 4.022037 1.392969 0.000000 10 H 4.529365 4.588590 2.136806 1.079576 0.000000 11 H 4.135441 4.621589 2.144743 1.080304 1.828389 12 H 2.612099 2.338347 1.083269 2.122997 2.421067 13 H 3.391614 4.290075 2.754769 2.790597 3.838541 14 H 3.857508 4.942007 4.662793 5.103017 6.143715 15 H 3.390449 4.284287 5.361265 6.288385 7.254435 16 H 2.145517 2.466557 4.619404 5.874900 6.645167 17 H 3.306437 3.426119 1.885000 2.525295 3.164081 18 B 4.007967 4.225274 1.919922 1.770203 2.346060 19 H 4.900505 4.903147 2.702535 2.368348 2.409827 20 H 4.425460 4.882271 2.671163 2.370455 3.124330 11 12 13 14 15 11 H 0.000000 12 H 3.066758 0.000000 13 H 2.226343 3.812975 0.000000 14 H 4.593524 5.543345 2.456624 0.000000 15 H 6.125050 5.872671 4.280988 2.478264 0.000000 16 H 6.128959 4.664444 4.948107 4.287643 2.480111 17 H 3.217860 2.142729 3.385567 5.200917 5.933957 18 B 2.380264 2.446971 3.146278 5.359161 6.507129 19 H 3.129160 2.843271 4.301991 6.552715 7.629789 20 H 2.459429 3.447531 2.669776 4.843707 6.339737 16 17 18 19 20 16 H 0.000000 17 H 5.241449 0.000000 18 B 6.067505 1.222925 0.000000 19 H 6.974407 1.924280 1.195430 0.000000 20 H 6.348727 1.926989 1.195471 2.106574 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9727382 1.0693866 0.9276638 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8417054245 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000223 0.000076 0.000080 Rot= 1.000000 -0.000061 0.000019 0.000032 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372490457 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18272834D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.26D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-04 3.63D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-09 5.09D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.97D-12 2.01D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.33D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000140257 0.000117951 -0.000063304 2 6 0.000054770 0.000041123 -0.000066035 3 6 0.000029140 0.000078612 0.000008892 4 6 0.000047096 -0.000025010 0.000091777 5 6 0.000181091 -0.000199304 0.000057180 6 6 0.000179967 0.000084333 -0.000001928 7 1 0.000020685 0.000003205 0.000000085 8 6 -0.000119746 -0.001980848 0.000153730 9 6 -0.000928874 -0.001256681 -0.000285054 10 1 0.000085195 0.000162187 0.000001634 11 1 0.000064270 0.000062011 0.000012587 12 1 0.000037075 0.000057801 0.000014329 13 1 -0.000000358 -0.000003946 0.000015467 14 1 -0.000002899 0.000012725 0.000000708 15 1 0.000002200 0.000001695 -0.000009675 16 1 0.000014430 0.000015606 -0.000009762 17 1 0.000254054 0.000704070 0.000064570 18 5 -0.000562131 0.002569549 -0.000262823 19 1 0.000244983 -0.000211413 0.000176995 20 1 0.000258796 -0.000233665 0.000100627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569549 RMS 0.000492160 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000145( 1) 3 C 2 -0.000247( 2) 1 -0.001129( 20) 4 C 3 -0.000197( 3) 2 -0.001346( 21) 1 0.001879( 38) 0 5 C 4 0.000185( 4) 3 -0.000824( 22) 2 0.000954( 39) 0 6 C 1 -0.000067( 5) 2 -0.000663( 23) 3 0.001169( 40) 0 7 H 6 -0.000000( 6) 1 0.000042( 24) 2 0.000006( 41) 0 8 C 5 -0.000536( 7) 6 -0.000678( 25) 1 0.000297( 42) 0 9 C 8 -0.001148( 8) 5 0.000361( 26) 6 -0.001839( 43) 0 10 H 9 -0.000013( 9) 8 0.000076( 27) 5 0.000321( 44) 0 11 H 9 -0.000004( 10) 8 0.000104( 28) 5 -0.000133( 45) 0 12 H 8 -0.000020( 11) 5 0.000069( 29) 6 0.000109( 46) 0 13 H 4 0.000008( 12) 5 0.000028( 30) 6 -0.000007( 47) 0 14 H 3 0.000001( 13) 4 0.000006( 31) 5 0.000023( 48) 0 15 H 2 -0.000007( 14) 1 -0.000015( 32) 6 -0.000003( 49) 0 16 H 1 -0.000008( 15) 2 0.000032( 33) 3 0.000028( 50) 0 17 H 8 0.000731( 16) 2 0.000251( 34) 3 0.000512( 51) 0 18 B 9 0.002050( 17) 2 -0.000578( 35) 3 0.000326( 52) 0 19 H 18 -0.000006( 18) 1 0.000245( 36) 2 0.000342( 53) 0 20 H 18 0.000018( 19) 19 -0.000169( 37) 1 -0.000661( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002049540 RMS 0.000640276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt309 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.35808 # OF POINTS ALONG THE PATH = 309 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356013 -0.087794 -0.280741 2 6 0 -2.357034 -0.088526 1.109500 3 6 0 -1.147418 -0.088105 1.799963 4 6 0 0.055236 -0.096689 1.107610 5 6 0 0.068365 -0.097243 -0.291007 6 6 0 -1.151455 -0.084430 -0.974161 7 1 0 -1.155163 -0.077058 -2.058647 8 6 0 1.319922 -0.157037 -1.075520 9 6 0 2.556580 -0.578775 -0.596513 10 1 0 3.276237 -0.988238 -1.289175 11 1 0 2.651354 -0.909246 0.427597 12 1 0 1.180935 -0.133087 -2.149566 13 1 0 0.987116 -0.088303 1.658286 14 1 0 -1.142164 -0.082034 2.883347 15 1 0 -3.293832 -0.086920 1.653656 16 1 0 -3.291880 -0.085921 -0.826455 17 1 0 1.627458 1.714742 -1.141468 18 5 0 2.637888 1.191734 -0.696438 19 1 0 3.491414 1.396615 -1.508059 20 1 0 2.713871 1.545219 0.443136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390241 0.000000 3 C 2.406248 1.392806 0.000000 4 C 2.782394 2.412284 1.387732 0.000000 5 C 2.424418 2.800724 2.418753 1.398679 0.000000 6 C 1.389893 2.407297 2.774129 2.406247 1.398151 7 H 2.145485 3.388477 3.858633 3.389783 2.149878 8 C 3.761512 4.277735 3.789581 2.523714 1.478321 9 C 4.947155 5.224407 4.438857 3.064828 2.552728 10 H 5.792235 6.188446 5.470076 4.112699 3.475724 11 H 5.123500 5.120793 4.121690 2.804014 2.801352 12 H 4.000570 4.810480 4.584978 3.446406 2.166411 13 H 3.864756 3.388880 2.139231 1.082458 2.154977 14 H 3.388940 2.149996 1.083414 2.141780 3.397372 15 H 2.149743 1.083375 2.151396 3.393305 3.884095 16 H 1.083354 2.149852 3.390692 3.865735 3.402658 17 H 4.456235 4.918822 4.427438 3.288088 2.537193 18 B 5.171948 5.463490 4.711534 3.403634 2.903151 19 H 6.156475 6.577355 5.887798 4.569355 3.928115 20 H 5.375356 5.369100 4.406617 3.194641 3.199273 6 7 8 9 10 6 C 0.000000 7 H 1.084517 0.000000 8 C 2.474521 2.664391 0.000000 9 C 3.759857 4.020770 1.391630 0.000000 10 H 4.529963 4.589078 2.136284 1.079512 0.000000 11 H 4.136013 4.622068 2.144269 1.080276 1.828668 12 H 2.612276 2.338537 1.083266 2.122029 2.421125 13 H 3.391648 4.290113 2.754847 2.790681 3.838943 14 H 3.857520 4.942013 4.662631 5.102636 6.144381 15 H 3.390458 4.284297 5.360975 6.287489 7.255236 16 H 2.145516 2.466564 4.619071 5.873693 6.645935 17 H 3.314721 3.434348 1.898021 2.533864 3.169604 18 B 4.008098 4.225243 1.923518 1.775191 2.347575 19 H 4.902527 4.905663 2.704866 2.367910 2.404524 20 H 4.427780 4.884682 2.673403 2.370014 3.120187 11 12 13 14 15 11 H 0.000000 12 H 3.066973 0.000000 13 H 2.226708 3.813044 0.000000 14 H 4.594101 5.543429 2.456552 0.000000 15 H 6.125739 5.872833 4.280952 2.478274 0.000000 16 H 6.129645 4.664646 4.948106 4.287648 2.480112 17 H 3.224228 2.151771 3.391111 5.205608 5.939512 18 B 2.382805 2.447334 3.147741 5.359678 6.507166 19 H 3.125614 2.844263 4.301422 6.552931 7.631310 20 H 2.455311 3.448001 2.669581 4.844749 6.342061 16 17 18 19 20 16 H 0.000000 17 H 5.248001 0.000000 18 B 6.067245 1.221703 0.000000 19 H 6.976788 1.926116 1.195496 0.000000 20 H 6.351498 1.928730 1.195556 2.105664 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9689332 1.0692395 0.9277735 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7878827304 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000218 0.000072 0.000079 Rot= 1.000000 -0.000060 0.000019 0.000032 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372548429 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18240532D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.28D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-04 3.63D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-09 5.14D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 2.02D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.31D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000145448 0.000131123 -0.000066689 2 6 0.000057989 0.000048296 -0.000069880 3 6 0.000030049 0.000085906 0.000009963 4 6 0.000049921 -0.000032562 0.000097052 5 6 0.000180253 -0.000230357 0.000062340 6 6 0.000185657 0.000083178 -0.000000504 7 1 0.000021733 0.000002920 0.000000214 8 6 -0.000137369 -0.002039159 0.000145854 9 6 -0.000950774 -0.001315135 -0.000296304 10 1 0.000085845 0.000164774 0.000000852 11 1 0.000063970 0.000059567 0.000011743 12 1 0.000035747 0.000053355 0.000014045 13 1 -0.000000162 -0.000004752 0.000015973 14 1 -0.000003218 0.000014118 0.000000794 15 1 0.000002345 0.000002492 -0.000010219 16 1 0.000014964 0.000017665 -0.000010194 17 1 0.000253690 0.000709020 0.000065785 18 5 -0.000544924 0.002696661 -0.000254331 19 1 0.000247563 -0.000210713 0.000181833 20 1 0.000261274 -0.000236396 0.000101672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696661 RMS 0.000510748 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000154( 1) 3 C 2 -0.000257( 2) 1 -0.001176( 20) 4 C 3 -0.000201( 3) 2 -0.001403( 21) 1 0.002065( 38) 0 5 C 4 0.000198( 4) 3 -0.000854( 22) 2 0.001055( 39) 0 6 C 1 -0.000076( 5) 2 -0.000698( 23) 3 0.001252( 40) 0 7 H 6 -0.000000( 6) 1 0.000045( 24) 2 0.000005( 41) 0 8 C 5 -0.000549( 7) 6 -0.000713( 25) 1 0.000359( 42) 0 9 C 8 -0.001168( 8) 5 0.000397( 26) 6 -0.001979( 43) 0 10 H 9 -0.000014( 9) 8 0.000075( 27) 5 0.000326( 44) 0 11 H 9 -0.000004( 10) 8 0.000104( 28) 5 -0.000128( 45) 0 12 H 8 -0.000019( 11) 5 0.000066( 29) 6 0.000101( 46) 0 13 H 4 0.000008( 12) 5 0.000028( 30) 6 -0.000008( 47) 0 14 H 3 0.000001( 13) 4 0.000007( 31) 5 0.000025( 48) 0 15 H 2 -0.000007( 14) 1 -0.000016( 32) 6 -0.000004( 49) 0 16 H 1 -0.000008( 15) 2 0.000033( 33) 3 0.000031( 50) 0 17 H 8 0.000736( 16) 2 0.000245( 34) 3 0.000514( 51) 0 18 B 9 0.002174( 17) 2 -0.000550( 35) 3 0.000413( 52) 0 19 H 18 -0.000008( 18) 1 0.000254( 36) 2 0.000350( 53) 0 20 H 18 0.000018( 19) 19 -0.000170( 37) 1 -0.000668( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002174217 RMS 0.000679741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt310 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.39787 # OF POINTS ALONG THE PATH = 310 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355839 -0.087632 -0.280821 2 6 0 -2.356964 -0.088464 1.109416 3 6 0 -1.147382 -0.088000 1.799975 4 6 0 0.055296 -0.096733 1.107728 5 6 0 0.068577 -0.097532 -0.290931 6 6 0 -1.151235 -0.084334 -0.974161 7 1 0 -1.154852 -0.077018 -2.058642 8 6 0 1.319759 -0.159470 -1.075347 9 6 0 2.555441 -0.580347 -0.596869 10 1 0 3.277495 -0.985944 -1.289214 11 1 0 2.652256 -0.908438 0.427787 12 1 0 1.181422 -0.132358 -2.149401 13 1 0 0.987115 -0.088375 1.658512 14 1 0 -1.142212 -0.081827 2.883359 15 1 0 -3.293799 -0.086878 1.653510 16 1 0 -3.291667 -0.085658 -0.826600 17 1 0 1.630993 1.724729 -1.140548 18 5 0 2.637190 1.195256 -0.696762 19 1 0 3.494989 1.393700 -1.505564 20 1 0 2.717555 1.541937 0.444686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390237 0.000000 3 C 2.406259 1.392825 0.000000 4 C 2.782395 2.412274 1.387702 0.000000 5 C 2.424458 2.800768 2.418788 1.398722 0.000000 6 C 1.389893 2.407299 2.774141 2.406269 1.398183 7 H 2.145491 3.388479 3.858640 3.389800 2.149883 8 C 3.761177 4.277443 3.789376 2.523612 1.478039 9 C 4.946042 5.223512 4.438261 3.064353 2.551705 10 H 5.792951 6.189186 5.470734 4.113222 3.476061 11 H 5.124145 5.121450 4.122288 2.804529 2.801700 12 H 4.000726 4.810612 4.585070 3.446493 2.166460 13 H 3.864758 3.388860 2.139180 1.082461 2.155023 14 H 3.388947 2.150010 1.083414 2.141755 3.397407 15 H 2.149745 1.083375 2.151409 3.393289 3.884139 16 H 1.083353 2.149845 3.390702 3.865735 3.402694 17 H 4.463027 4.924815 4.433060 3.294736 2.546296 18 B 5.171959 5.463679 4.712052 3.404644 2.904096 19 H 6.158452 6.578774 5.888431 4.569701 3.929300 20 H 5.377842 5.371296 4.408088 3.195699 3.200950 6 7 8 9 10 6 C 0.000000 7 H 1.084512 0.000000 8 C 2.474206 2.664088 0.000000 9 C 3.758699 4.019501 1.390320 0.000000 10 H 4.530541 4.589538 2.135774 1.079450 0.000000 11 H 4.136562 4.622516 2.143809 1.080249 1.828941 12 H 2.612429 2.338691 1.083265 2.121079 2.421167 13 H 3.391684 4.290150 2.754940 2.790775 3.839344 14 H 3.857531 4.942019 4.662476 5.102268 6.145047 15 H 3.390463 4.284304 5.360676 6.286598 7.256021 16 H 2.145514 2.466573 4.618720 5.872493 6.646685 17 H 3.322827 3.442400 1.910844 2.542354 3.175031 18 B 4.008300 4.225279 1.927236 1.780289 2.349176 19 H 4.904525 4.908148 2.707221 2.367558 2.399337 20 H 4.430059 4.887044 2.675654 2.369643 3.116108 11 12 13 14 15 11 H 0.000000 12 H 3.067173 0.000000 13 H 2.227079 3.813121 0.000000 14 H 4.594682 5.543510 2.456486 0.000000 15 H 6.126412 5.872972 4.280917 2.478282 0.000000 16 H 6.130308 4.664817 4.948108 4.287653 2.480111 17 H 3.230514 2.160711 3.396566 5.210195 5.944935 18 B 2.385450 2.447853 3.149250 5.360232 6.507248 19 H 3.122160 2.845342 4.300855 6.553125 7.632790 20 H 2.451304 3.448516 2.669404 4.845775 6.344342 16 17 18 19 20 16 H 0.000000 17 H 5.254393 0.000000 18 B 6.067039 1.220541 0.000000 19 H 6.979125 1.928029 1.195557 0.000000 20 H 6.354211 1.930543 1.195638 2.104721 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9650233 1.0690847 0.9278818 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7329896205 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000213 0.000068 0.000077 Rot= 1.000000 -0.000059 0.000019 0.000032 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372607517 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18190071D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.24D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.29D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.63D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.17D-09 5.19D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 2.04D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000148531 0.000143986 -0.000069282 2 6 0.000060521 0.000056235 -0.000072906 3 6 0.000030571 0.000092633 0.000010965 4 6 0.000052131 -0.000041311 0.000101168 5 6 0.000176590 -0.000261555 0.000066751 6 6 0.000188639 0.000079924 0.000000981 7 1 0.000022493 0.000002530 0.000000344 8 6 -0.000153935 -0.002071930 0.000135486 9 6 -0.000959408 -0.001357496 -0.000304291 10 1 0.000085152 0.000164961 -0.000000032 11 1 0.000062688 0.000055966 0.000010594 12 1 0.000033775 0.000047885 0.000013560 13 1 0.000000054 -0.000005654 0.000016255 14 1 -0.000003511 0.000015465 0.000000875 15 1 0.000002466 0.000003482 -0.000010636 16 1 0.000015279 0.000019753 -0.000010490 17 1 0.000249354 0.000703707 0.000066160 18 5 -0.000517491 0.002792727 -0.000240760 19 1 0.000246340 -0.000206104 0.000184071 20 1 0.000259761 -0.000235203 0.000101186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792727 RMS 0.000523211 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000163( 1) 3 C 2 -0.000263( 2) 1 -0.001207( 20) 4 C 3 -0.000201( 3) 2 -0.001440( 21) 1 0.002238( 38) 0 5 C 4 0.000209( 4) 3 -0.000871( 22) 2 0.001150( 39) 0 6 C 1 -0.000084( 5) 2 -0.000724( 23) 3 0.001324( 40) 0 7 H 6 -0.000000( 6) 1 0.000046( 24) 2 0.000005( 41) 0 8 C 5 -0.000554( 7) 6 -0.000739( 25) 1 0.000425( 42) 0 9 C 8 -0.001173( 8) 5 0.000431( 26) 6 -0.002104( 43) 0 10 H 9 -0.000014( 9) 8 0.000073( 27) 5 0.000326( 44) 0 11 H 9 -0.000004( 10) 8 0.000103( 28) 5 -0.000121( 45) 0 12 H 8 -0.000019( 11) 5 0.000063( 29) 6 0.000090( 46) 0 13 H 4 0.000008( 12) 5 0.000029( 30) 6 -0.000010( 47) 0 14 H 3 0.000001( 13) 4 0.000007( 31) 5 0.000027( 48) 0 15 H 2 -0.000007( 14) 1 -0.000016( 32) 6 -0.000006( 49) 0 16 H 1 -0.000008( 15) 2 0.000034( 33) 3 0.000035( 50) 0 17 H 8 0.000730( 16) 2 0.000235( 34) 3 0.000508( 51) 0 18 B 9 0.002277( 17) 2 -0.000512( 35) 3 0.000501( 52) 0 19 H 18 -0.000009( 18) 1 0.000259( 36) 2 0.000354( 53) 0 20 H 18 0.000018( 19) 19 -0.000169( 37) 1 -0.000664( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002276914 RMS 0.000713200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt311 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.43766 # OF POINTS ALONG THE PATH = 311 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355665 -0.087456 -0.280903 2 6 0 -2.356892 -0.088393 1.109329 3 6 0 -1.147346 -0.087888 1.799988 4 6 0 0.055358 -0.096787 1.107848 5 6 0 0.068782 -0.097855 -0.290852 6 6 0 -1.151014 -0.084243 -0.974159 7 1 0 -1.154534 -0.076985 -2.058636 8 6 0 1.319577 -0.161912 -1.075189 9 6 0 2.554306 -0.581948 -0.597230 10 1 0 3.278726 -0.983678 -1.289266 11 1 0 2.653128 -0.907692 0.427957 12 1 0 1.181875 -0.131716 -2.149244 13 1 0 0.987117 -0.088460 1.658739 14 1 0 -1.142262 -0.081602 2.883371 15 1 0 -3.293764 -0.086821 1.653359 16 1 0 -3.291453 -0.085368 -0.826747 17 1 0 1.634420 1.734509 -1.139633 18 5 0 2.636538 1.198859 -0.697063 19 1 0 3.498498 1.390891 -1.503067 20 1 0 2.721170 1.538717 0.446209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390233 0.000000 3 C 2.406272 1.392844 0.000000 4 C 2.782399 2.412265 1.387672 0.000000 5 C 2.424489 2.800801 2.418817 1.398765 0.000000 6 C 1.389891 2.407297 2.774152 2.406292 1.398211 7 H 2.145497 3.388479 3.858646 3.389816 2.149883 8 C 3.760829 4.277143 3.789173 2.523518 1.477761 9 C 4.944937 5.222625 4.437677 3.063889 2.550695 10 H 5.793649 6.189909 5.471384 4.113737 3.476385 11 H 5.124770 5.122091 4.122881 2.805036 2.802029 12 H 4.000855 4.810722 4.585153 3.446580 2.166506 13 H 3.864764 3.388842 2.139131 1.082463 2.155071 14 H 3.388955 2.150023 1.083413 2.141730 3.397438 15 H 2.149744 1.083375 2.151421 3.393272 3.884171 16 H 1.083352 2.149838 3.390714 3.865738 3.402722 17 H 4.469647 4.930656 4.438550 3.301250 2.555232 18 B 5.172029 5.463919 4.712617 3.405715 2.905141 19 H 6.160390 6.580158 5.889043 4.570041 3.930494 20 H 5.380277 5.373446 4.409532 3.196748 3.202622 6 7 8 9 10 6 C 0.000000 7 H 1.084507 0.000000 8 C 2.473875 2.663758 0.000000 9 C 3.757550 4.018232 1.389040 0.000000 10 H 4.531100 4.589969 2.135273 1.079390 0.000000 11 H 4.137087 4.622932 2.143360 1.080224 1.829208 12 H 2.612556 2.338806 1.083267 2.120147 2.421195 13 H 3.391721 4.290184 2.755048 2.790880 3.839742 14 H 3.857541 4.942024 4.662328 5.101917 6.145712 15 H 3.390462 4.284309 5.360367 6.285716 7.256791 16 H 2.145510 2.466585 4.618353 5.871301 6.647416 17 H 3.330747 3.450266 1.923458 2.550757 3.180357 18 B 4.008576 4.225385 1.931078 1.785498 2.350867 19 H 4.906498 4.910603 2.709607 2.367304 2.394282 20 H 4.432296 4.889358 2.677919 2.369352 3.112108 11 12 13 14 15 11 H 0.000000 12 H 3.067359 0.000000 13 H 2.227455 3.813206 0.000000 14 H 4.595266 5.543586 2.456426 0.000000 15 H 6.127067 5.873087 4.280884 2.478289 0.000000 16 H 6.130949 4.664956 4.948112 4.287659 2.480108 17 H 3.236716 2.169540 3.401927 5.214671 5.950213 18 B 2.388201 2.448531 3.150807 5.360823 6.507375 19 H 3.118812 2.846509 4.300295 6.553299 7.634230 20 H 2.447424 3.449080 2.669246 4.846783 6.346575 16 17 18 19 20 16 H 0.000000 17 H 5.260615 0.000000 18 B 6.066888 1.219438 0.000000 19 H 6.981417 1.930012 1.195614 0.000000 20 H 6.356863 1.932422 1.195716 2.103751 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9610054 1.0689218 0.9279886 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6769719305 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000208 0.000064 0.000076 Rot= 1.000000 -0.000058 0.000018 0.000032 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372666998 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18123718D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.30D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.18D-09 5.24D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.99D-12 2.05D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.25D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000149542 0.000156426 -0.000071063 2 6 0.000062333 0.000064992 -0.000075077 3 6 0.000030729 0.000098722 0.000011874 4 6 0.000053697 -0.000051258 0.000104084 5 6 0.000170493 -0.000292413 0.000070298 6 6 0.000189000 0.000074615 0.000002461 7 1 0.000022961 0.000002037 0.000000470 8 6 -0.000168983 -0.002081234 0.000123250 9 6 -0.000955748 -0.001383990 -0.000309301 10 1 0.000083291 0.000162995 -0.000001012 11 1 0.000060595 0.000051429 0.000009196 12 1 0.000031286 0.000041680 0.000012906 13 1 0.000000283 -0.000006656 0.000016320 14 1 -0.000003772 0.000016751 0.000000948 15 1 0.000002562 0.000004681 -0.000010921 16 1 0.000015381 0.000021853 -0.000010649 17 1 0.000241563 0.000689395 0.000065763 18 5 -0.000481649 0.002858373 -0.000222820 19 1 0.000241765 -0.000197984 0.000183883 20 1 0.000254674 -0.000230412 0.000099390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858373 RMS 0.000529898 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000169( 1) 3 C 2 -0.000266( 2) 1 -0.001221( 20) 4 C 3 -0.000198( 3) 2 -0.001457( 21) 1 0.002397( 38) 0 5 C 4 0.000218( 4) 3 -0.000877( 22) 2 0.001241( 39) 0 6 C 1 -0.000092( 5) 2 -0.000740( 23) 3 0.001383( 40) 0 7 H 6 -0.000001( 6) 1 0.000047( 24) 2 0.000004( 41) 0 8 C 5 -0.000552( 7) 6 -0.000757( 25) 1 0.000494( 42) 0 9 C 8 -0.001163( 8) 5 0.000464( 26) 6 -0.002213( 43) 0 10 H 9 -0.000013( 9) 8 0.000069( 27) 5 0.000322( 44) 0 11 H 9 -0.000004( 10) 8 0.000101( 28) 5 -0.000112( 45) 0 12 H 8 -0.000017( 11) 5 0.000058( 29) 6 0.000079( 46) 0 13 H 4 0.000008( 12) 5 0.000029( 30) 6 -0.000012( 47) 0 14 H 3 0.000001( 13) 4 0.000008( 31) 5 0.000030( 48) 0 15 H 2 -0.000008( 14) 1 -0.000017( 32) 6 -0.000008( 49) 0 16 H 1 -0.000008( 15) 2 0.000035( 33) 3 0.000039( 50) 0 17 H 8 0.000715( 16) 2 0.000221( 34) 3 0.000496( 51) 0 18 B 9 0.002357( 17) 2 -0.000467( 35) 3 0.000589( 52) 0 19 H 18 -0.000010( 18) 1 0.000261( 36) 2 0.000353( 53) 0 20 H 18 0.000018( 19) 19 -0.000166( 37) 1 -0.000651( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002397107 RMS 0.000740757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt312 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.47745 # OF POINTS ALONG THE PATH = 312 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355489 -0.087265 -0.280988 2 6 0 -2.356818 -0.088311 1.109239 3 6 0 -1.147309 -0.087769 1.800003 4 6 0 0.055421 -0.096854 1.107972 5 6 0 0.068979 -0.098216 -0.290768 6 6 0 -1.150793 -0.084159 -0.974155 7 1 0 -1.154211 -0.076960 -2.058627 8 6 0 1.319378 -0.164362 -1.075046 9 6 0 2.553178 -0.583579 -0.597597 10 1 0 3.279929 -0.981441 -1.289331 11 1 0 2.653969 -0.907012 0.428106 12 1 0 1.182293 -0.131162 -2.149095 13 1 0 0.987122 -0.088561 1.658967 14 1 0 -1.142317 -0.081358 2.883385 15 1 0 -3.293727 -0.086746 1.653205 16 1 0 -3.291238 -0.085047 -0.826897 17 1 0 1.637732 1.744073 -1.138725 18 5 0 2.635932 1.202544 -0.697341 19 1 0 3.501936 1.388204 -1.500576 20 1 0 2.724707 1.535571 0.447703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390228 0.000000 3 C 2.406288 1.392862 0.000000 4 C 2.782407 2.412255 1.387642 0.000000 5 C 2.424512 2.800823 2.418840 1.398806 0.000000 6 C 1.389887 2.407291 2.774163 2.406318 1.398234 7 H 2.145502 3.388477 3.858652 3.389832 2.149877 8 C 3.760468 4.276833 3.788973 2.523433 1.477486 9 C 4.943843 5.221747 4.437107 3.063439 2.549699 10 H 5.794329 6.190617 5.472026 4.114244 3.476696 11 H 5.125375 5.122714 4.123467 2.805535 2.802339 12 H 4.000957 4.810809 4.585227 3.446666 2.166549 13 H 3.864774 3.388825 2.139086 1.082465 2.155121 14 H 3.388964 2.150036 1.083413 2.141707 3.397465 15 H 2.149742 1.083374 2.151432 3.393255 3.884193 16 H 1.083350 2.149831 3.390729 3.865745 3.402744 17 H 4.476084 4.936335 4.443897 3.307623 2.563991 18 B 5.172161 5.464210 4.713231 3.406850 2.906291 19 H 6.162291 6.581507 5.889635 4.570381 3.931701 20 H 5.382656 5.375549 4.410948 3.197789 3.204293 6 7 8 9 10 6 C 0.000000 7 H 1.084501 0.000000 8 C 2.473531 2.663402 0.000000 9 C 3.756410 4.016964 1.387790 0.000000 10 H 4.531638 4.590370 2.134782 1.079332 0.000000 11 H 4.137588 4.623317 2.142925 1.080201 1.829468 12 H 2.612658 2.338882 1.083272 2.119234 2.421208 13 H 3.391759 4.290215 2.755171 2.790996 3.840138 14 H 3.857551 4.942029 4.662189 5.101583 6.146378 15 H 3.390457 4.284312 5.360048 6.284843 7.257545 16 H 2.145505 2.466599 4.617970 5.870120 6.648128 17 H 3.338471 3.457937 1.935854 2.559067 3.185580 18 B 4.008930 4.225567 1.935048 1.790818 2.352652 19 H 4.908447 4.913026 2.712028 2.367158 2.389378 20 H 4.434491 4.891621 2.680203 2.369150 3.108200 11 12 13 14 15 11 H 0.000000 12 H 3.067530 0.000000 13 H 2.227838 3.813299 0.000000 14 H 4.595856 5.543659 2.456372 0.000000 15 H 6.127707 5.873178 4.280854 2.478293 0.000000 16 H 6.131570 4.665063 4.948121 4.287665 2.480104 17 H 3.242830 2.178252 3.407187 5.219027 5.955339 18 B 2.391062 2.449374 3.152414 5.361452 6.507549 19 H 3.115586 2.847770 4.299748 6.553458 7.635630 20 H 2.443685 3.449696 2.669113 4.847771 6.348756 16 17 18 19 20 16 H 0.000000 17 H 5.266656 0.000000 18 B 6.066797 1.218391 0.000000 19 H 6.983661 1.932054 1.195666 0.000000 20 H 6.359450 1.934358 1.195790 2.102758 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9568766 1.0687502 0.9280936 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6197762312 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000202 0.000061 0.000074 Rot= 1.000000 -0.000057 0.000018 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372726219 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18044125D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.31D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.19D-09 5.29D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.00D-12 2.07D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.22D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000148532 0.000168323 -0.000072013 2 6 0.000063400 0.000074616 -0.000076359 3 6 0.000030546 0.000104095 0.000012660 4 6 0.000054594 -0.000062392 0.000105763 5 6 0.000162341 -0.000322446 0.000072881 6 6 0.000186849 0.000067315 0.000003878 7 1 0.000023132 0.000001442 0.000000588 8 6 -0.000182103 -0.002069144 0.000109732 9 6 -0.000940780 -0.001394940 -0.000311607 10 1 0.000080439 0.000159142 -0.000002079 11 1 0.000057863 0.000046180 0.000007602 12 1 0.000028405 0.000035013 0.000012115 13 1 0.000000514 -0.000007764 0.000016179 14 1 -0.000003992 0.000017960 0.000001010 15 1 0.000002631 0.000006104 -0.000011068 16 1 0.000015274 0.000023944 -0.000010673 17 1 0.000230839 0.000667334 0.000064669 18 5 -0.000439235 0.002894412 -0.000201245 19 1 0.000234297 -0.000186800 0.000181473 20 1 0.000246453 -0.000222394 0.000096496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894412 RMS 0.000531171 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000174( 1) 3 C 2 -0.000264( 2) 1 -0.001219( 20) 4 C 3 -0.000192( 3) 2 -0.001455( 21) 1 0.002541( 38) 0 5 C 4 0.000224( 4) 3 -0.000870( 22) 2 0.001325( 39) 0 6 C 1 -0.000098( 5) 2 -0.000748( 23) 3 0.001430( 40) 0 7 H 6 -0.000001( 6) 1 0.000047( 24) 2 0.000003( 41) 0 8 C 5 -0.000542( 7) 6 -0.000765( 25) 1 0.000566( 42) 0 9 C 8 -0.001140( 8) 5 0.000496( 26) 6 -0.002306( 43) 0 10 H 9 -0.000013( 9) 8 0.000065( 27) 5 0.000314( 44) 0 11 H 9 -0.000004( 10) 8 0.000098( 28) 5 -0.000102( 45) 0 12 H 8 -0.000016( 11) 5 0.000053( 29) 6 0.000066( 46) 0 13 H 4 0.000009( 12) 5 0.000028( 30) 6 -0.000014( 47) 0 14 H 3 0.000001( 13) 4 0.000008( 31) 5 0.000032( 48) 0 15 H 2 -0.000008( 14) 1 -0.000017( 32) 6 -0.000011( 49) 0 16 H 1 -0.000008( 15) 2 0.000035( 33) 3 0.000042( 50) 0 17 H 8 0.000691( 16) 2 0.000204( 34) 3 0.000478( 51) 0 18 B 9 0.002415( 17) 2 -0.000416( 35) 3 0.000675( 52) 0 19 H 18 -0.000011( 18) 1 0.000259( 36) 2 0.000347( 53) 0 20 H 18 0.000018( 19) 19 -0.000161( 37) 1 -0.000630( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002540882 RMS 0.000762522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000426410 Current lowest Hessian eigenvalue = 0.0000517862 Pt313 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.51724 # OF POINTS ALONG THE PATH = 313 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355313 -0.087058 -0.281074 2 6 0 -2.356742 -0.088216 1.109148 3 6 0 -1.147273 -0.087641 1.800018 4 6 0 0.055487 -0.096935 1.108099 5 6 0 0.069168 -0.098617 -0.290680 6 6 0 -1.150572 -0.084084 -0.974150 7 1 0 -1.153882 -0.076943 -2.058618 8 6 0 1.319162 -0.166822 -1.074917 9 6 0 2.552057 -0.585237 -0.597971 10 1 0 3.281103 -0.979237 -1.289413 11 1 0 2.654781 -0.906399 0.428231 12 1 0 1.182673 -0.130697 -2.148955 13 1 0 0.987131 -0.088679 1.659195 14 1 0 -1.142375 -0.081095 2.883400 15 1 0 -3.293690 -0.086647 1.653047 16 1 0 -3.291023 -0.084692 -0.827048 17 1 0 1.640924 1.753413 -1.137822 18 5 0 2.635377 1.206311 -0.697593 19 1 0 3.505299 1.385654 -1.498094 20 1 0 2.728161 1.532512 0.449170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390223 0.000000 3 C 2.406306 1.392881 0.000000 4 C 2.782419 2.412245 1.387613 0.000000 5 C 2.424528 2.800833 2.418857 1.398847 0.000000 6 C 1.389879 2.407279 2.774173 2.406347 1.398252 7 H 2.145507 3.388471 3.858656 3.389848 2.149866 8 C 3.760095 4.276516 3.788776 2.523355 1.477215 9 C 4.942762 5.220881 4.436552 3.063002 2.548718 10 H 5.794991 6.191309 5.472663 4.114744 3.476994 11 H 5.125961 5.123322 4.124048 2.806026 2.802631 12 H 4.001029 4.810873 4.585291 3.446751 2.166589 13 H 3.864787 3.388811 2.139044 1.082467 2.155172 14 H 3.388974 2.150048 1.083412 2.141685 3.397488 15 H 2.149738 1.083374 2.151443 3.393237 3.884203 16 H 1.083349 2.149825 3.390745 3.865756 3.402759 17 H 4.482328 4.941842 4.449093 3.313844 2.572563 18 B 5.172357 5.464555 4.713896 3.408051 2.907549 19 H 6.164154 6.582821 5.890210 4.570724 3.932926 20 H 5.384976 5.377598 4.412332 3.198824 3.205963 6 7 8 9 10 6 C 0.000000 7 H 1.084496 0.000000 8 C 2.473173 2.663022 0.000000 9 C 3.755280 4.015699 1.386572 0.000000 10 H 4.532156 4.590741 2.134301 1.079275 0.000000 11 H 4.138066 4.623670 2.142500 1.080180 1.829723 12 H 2.612733 2.338919 1.083278 2.118342 2.421206 13 H 3.391799 4.290245 2.755307 2.791122 3.840532 14 H 3.857560 4.942032 4.662058 5.101268 6.147047 15 H 3.390446 4.284312 5.359721 6.283982 7.258284 16 H 2.145499 2.466616 4.617573 5.868953 6.648822 17 H 3.345989 3.465402 1.948023 2.567272 3.190696 18 B 4.009366 4.225827 1.939147 1.796249 2.354535 19 H 4.910375 4.915419 2.714490 2.367130 2.384643 20 H 4.436642 4.893833 2.682509 2.369045 3.104400 11 12 13 14 15 11 H 0.000000 12 H 3.067687 0.000000 13 H 2.228226 3.813399 0.000000 14 H 4.596452 5.543727 2.456325 0.000000 15 H 6.128333 5.873244 4.280825 2.478296 0.000000 16 H 6.132170 4.665138 4.948133 4.287671 2.480097 17 H 3.248850 2.186837 3.412338 5.223256 5.960301 18 B 2.394034 2.450386 3.154071 5.362120 6.507771 19 H 3.112494 2.849128 4.299221 6.553603 7.636990 20 H 2.440104 3.450369 2.669008 4.848737 6.350880 16 17 18 19 20 16 H 0.000000 17 H 5.272506 0.000000 18 B 6.066767 1.217398 0.000000 19 H 6.985858 1.934150 1.195714 0.000000 20 H 6.361969 1.936343 1.195859 2.101749 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9526347 1.0685694 0.9281965 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5613511862 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000196 0.000058 0.000073 Rot= 1.000000 -0.000056 0.000018 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372784591 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17954160D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.32D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.65D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.20D-09 5.34D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 2.08D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.18D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000145582 0.000179551 -0.000072119 2 6 0.000063700 0.000085153 -0.000076727 3 6 0.000030049 0.000108677 0.000013293 4 6 0.000054804 -0.000074691 0.000106174 5 6 0.000152509 -0.000351178 0.000074419 6 6 0.000182324 0.000058111 0.000005177 7 1 0.000023007 0.000000745 0.000000692 8 6 -0.000192937 -0.002037727 0.000095474 9 6 -0.000915502 -0.001390771 -0.000311463 10 1 0.000076776 0.000153681 -0.000003219 11 1 0.000054666 0.000040449 0.000005865 12 1 0.000025253 0.000028136 0.000011220 13 1 0.000000739 -0.000008983 0.000015843 14 1 -0.000004163 0.000019076 0.000001059 15 1 0.000002673 0.000007763 -0.000011077 16 1 0.000014967 0.000026003 -0.000010563 17 1 0.000217694 0.000638751 0.000062956 18 5 -0.000392087 0.002901859 -0.000176783 19 1 0.000224393 -0.000173042 0.000177067 20 1 0.000235552 -0.000211565 0.000092709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901859 RMS 0.000527403 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000176( 1) 3 C 2 -0.000259( 2) 1 -0.001201( 20) 4 C 3 -0.000184( 3) 2 -0.001433( 21) 1 0.002668( 38) 0 5 C 4 0.000228( 4) 3 -0.000852( 22) 2 0.001403( 39) 0 6 C 1 -0.000104( 5) 2 -0.000747( 23) 3 0.001464( 40) 0 7 H 6 -0.000001( 6) 1 0.000047( 24) 2 0.000001( 41) 0 8 C 5 -0.000527( 7) 6 -0.000764( 25) 1 0.000639( 42) 0 9 C 8 -0.001106( 8) 5 0.000526( 26) 6 -0.002384( 43) 0 10 H 9 -0.000012( 9) 8 0.000059( 27) 5 0.000303( 44) 0 11 H 9 -0.000004( 10) 8 0.000094( 28) 5 -0.000090( 45) 0 12 H 8 -0.000015( 11) 5 0.000047( 29) 6 0.000053( 46) 0 13 H 4 0.000009( 12) 5 0.000027( 30) 6 -0.000016( 47) 0 14 H 3 0.000001( 13) 4 0.000009( 31) 5 0.000034( 48) 0 15 H 2 -0.000008( 14) 1 -0.000017( 32) 6 -0.000014( 49) 0 16 H 1 -0.000008( 15) 2 0.000034( 33) 3 0.000046( 50) 0 17 H 8 0.000661( 16) 2 0.000184( 34) 3 0.000455( 51) 0 18 B 9 0.002451( 17) 2 -0.000362( 35) 3 0.000757( 52) 0 19 H 18 -0.000012( 18) 1 0.000255( 36) 2 0.000338( 53) 0 20 H 18 0.000018( 19) 19 -0.000155( 37) 1 -0.000601( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002667910 RMS 0.000778621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt314 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.55703 # OF POINTS ALONG THE PATH = 314 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355138 -0.086832 -0.281162 2 6 0 -2.356664 -0.088105 1.109054 3 6 0 -1.147236 -0.087506 1.800035 4 6 0 0.055553 -0.097035 1.108229 5 6 0 0.069349 -0.099062 -0.290589 6 6 0 -1.150354 -0.084020 -0.974143 7 1 0 -1.153549 -0.076937 -2.058606 8 6 0 1.318928 -0.169292 -1.074803 9 6 0 2.550947 -0.586922 -0.598352 10 1 0 3.282247 -0.977070 -1.289513 11 1 0 2.655563 -0.905856 0.428333 12 1 0 1.183016 -0.130322 -2.148824 13 1 0 0.987143 -0.088819 1.659422 14 1 0 -1.142437 -0.080809 2.883415 15 1 0 -3.293651 -0.086520 1.652887 16 1 0 -3.290808 -0.084299 -0.827200 17 1 0 1.643989 1.762518 -1.136926 18 5 0 2.634873 1.210161 -0.697816 19 1 0 3.508582 1.383257 -1.495627 20 1 0 2.731522 1.529552 0.450610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390217 0.000000 3 C 2.406326 1.392900 0.000000 4 C 2.782435 2.412234 1.387584 0.000000 5 C 2.424536 2.800833 2.418868 1.398888 0.000000 6 C 1.389869 2.407263 2.774182 2.406378 1.398266 7 H 2.145512 3.388463 3.858661 3.389864 2.149850 8 C 3.759711 4.276190 3.788582 2.523285 1.476947 9 C 4.941697 5.220029 4.436015 3.062580 2.547754 10 H 5.795636 6.191987 5.473294 4.115237 3.477277 11 H 5.126530 5.123917 4.124627 2.806510 2.802903 12 H 4.001074 4.810914 4.585346 3.446836 2.166626 13 H 3.864804 3.388798 2.139006 1.082469 2.155225 14 H 3.388986 2.150060 1.083412 2.141665 3.397508 15 H 2.149732 1.083374 2.151452 3.393218 3.884202 16 H 1.083348 2.149818 3.390763 3.865771 3.402767 17 H 4.488367 4.947166 4.454129 3.319907 2.580941 18 B 5.172620 5.464954 4.714611 3.409318 2.908920 19 H 6.165979 6.584101 5.890771 4.571076 3.934172 20 H 5.387235 5.379591 4.413682 3.199853 3.207636 6 7 8 9 10 6 C 0.000000 7 H 1.084491 0.000000 8 C 2.472803 2.662619 0.000000 9 C 3.754165 4.014439 1.385385 0.000000 10 H 4.532653 4.591082 2.133829 1.079221 0.000000 11 H 4.138521 4.623993 2.142088 1.080160 1.829972 12 H 2.612783 2.338916 1.083287 2.117470 2.421191 13 H 3.391840 4.290272 2.755457 2.791259 3.840925 14 H 3.857568 4.942035 4.661935 5.100974 6.147718 15 H 3.390430 4.284309 5.359387 6.283136 7.259009 16 H 2.145492 2.466635 4.617163 5.867802 6.649498 17 H 3.353289 3.472652 1.959953 2.575365 3.195702 18 B 4.009888 4.226170 1.943379 1.801789 2.356517 19 H 4.912283 4.917782 2.717000 2.367229 2.380095 20 H 4.438749 4.895994 2.684843 2.369048 3.100722 11 12 13 14 15 11 H 0.000000 12 H 3.067831 0.000000 13 H 2.228622 3.813505 0.000000 14 H 4.597057 5.543791 2.456284 0.000000 15 H 6.128946 5.873284 4.280799 2.478297 0.000000 16 H 6.132752 4.665181 4.948148 4.287677 2.480089 17 H 3.254772 2.195286 3.417375 5.227348 5.965088 18 B 2.397117 2.451572 3.155778 5.362825 6.508040 19 H 3.109551 2.850586 4.298720 6.553738 7.638308 20 H 2.436695 3.451103 2.668934 4.849677 6.352941 16 17 18 19 20 16 H 0.000000 17 H 5.278151 0.000000 18 B 6.066800 1.216457 0.000000 19 H 6.988005 1.936289 1.195756 0.000000 20 H 6.364415 1.938368 1.195924 2.100729 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9482781 1.0683788 0.9282969 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5016491336 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000189 0.000055 0.000071 Rot= 1.000000 -0.000054 0.000017 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372841595 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17856860D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.32D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.65D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.21D-09 5.38D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 2.10D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.14D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000140794 0.000189983 -0.000071373 2 6 0.000063220 0.000096642 -0.000076161 3 6 0.000029262 0.000112389 0.000013745 4 6 0.000054317 -0.000088115 0.000105297 5 6 0.000141357 -0.000378145 0.000074849 6 6 0.000175587 0.000047116 0.000006313 7 1 0.000022590 -0.000000054 0.000000781 8 6 -0.000201188 -0.001989037 0.000080972 9 6 -0.000880931 -0.001372027 -0.000309104 10 1 0.000072484 0.000146902 -0.000004412 11 1 0.000051172 0.000034459 0.000004039 12 1 0.000021951 0.000021276 0.000010255 13 1 0.000000948 -0.000010319 0.000015325 14 1 -0.000004276 0.000020078 0.000001092 15 1 0.000002686 0.000009669 -0.000010943 16 1 0.000014472 0.000028005 -0.000010322 17 1 0.000202638 0.000604845 0.000060703 18 5 -0.000342023 0.002881942 -0.000150195 19 1 0.000212508 -0.000157230 0.000170919 20 1 0.000222433 -0.000198377 0.000088221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881942 RMS 0.000518979 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000176( 1) 3 C 2 -0.000251( 2) 1 -0.001167( 20) 4 C 3 -0.000173( 3) 2 -0.001393( 21) 1 0.002777( 38) 0 5 C 4 0.000229( 4) 3 -0.000822( 22) 2 0.001473( 39) 0 6 C 1 -0.000109( 5) 2 -0.000736( 23) 3 0.001487( 40) 0 7 H 6 -0.000001( 6) 1 0.000046( 24) 2 -0.000000( 41) 0 8 C 5 -0.000505( 7) 6 -0.000754( 25) 1 0.000714( 42) 0 9 C 8 -0.001063( 8) 5 0.000555( 26) 6 -0.002444( 43) 0 10 H 9 -0.000011( 9) 8 0.000054( 27) 5 0.000290( 44) 0 11 H 9 -0.000004( 10) 8 0.000089( 28) 5 -0.000078( 45) 0 12 H 8 -0.000013( 11) 5 0.000041( 29) 6 0.000040( 46) 0 13 H 4 0.000009( 12) 5 0.000026( 30) 6 -0.000018( 47) 0 14 H 3 0.000001( 13) 4 0.000009( 31) 5 0.000036( 48) 0 15 H 2 -0.000008( 14) 1 -0.000017( 32) 6 -0.000017( 49) 0 16 H 1 -0.000007( 15) 2 0.000033( 33) 3 0.000050( 50) 0 17 H 8 0.000626( 16) 2 0.000162( 34) 3 0.000428( 51) 0 18 B 9 0.002464( 17) 2 -0.000307( 35) 3 0.000833( 52) 0 19 H 18 -0.000012( 18) 1 0.000249( 36) 2 0.000326( 53) 0 20 H 18 0.000018( 19) 19 -0.000147( 37) 1 -0.000565( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002776991 RMS 0.000789199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt315 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.59682 # OF POINTS ALONG THE PATH = 315 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354964 -0.086586 -0.281251 2 6 0 -2.356585 -0.087975 1.108959 3 6 0 -1.147200 -0.087362 1.800053 4 6 0 0.055621 -0.097155 1.108361 5 6 0 0.069521 -0.099555 -0.290496 6 6 0 -1.150137 -0.083968 -0.974135 7 1 0 -1.153214 -0.076944 -2.058593 8 6 0 1.318678 -0.171772 -1.074704 9 6 0 2.549848 -0.588630 -0.598741 10 1 0 3.283360 -0.974940 -1.289634 11 1 0 2.656317 -0.905387 0.428409 12 1 0 1.183321 -0.130037 -2.148702 13 1 0 0.987158 -0.088985 1.659647 14 1 0 -1.142502 -0.080501 2.883432 15 1 0 -3.293610 -0.086358 1.652724 16 1 0 -3.290595 -0.083863 -0.827353 17 1 0 1.646917 1.771379 -1.136036 18 5 0 2.634423 1.214093 -0.698010 19 1 0 3.511780 1.381030 -1.493180 20 1 0 2.734784 1.526706 0.452024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390211 0.000000 3 C 2.406350 1.392919 0.000000 4 C 2.782455 2.412224 1.387556 0.000000 5 C 2.424538 2.800821 2.418874 1.398928 0.000000 6 C 1.389857 2.407241 2.774191 2.406412 1.398275 7 H 2.145516 3.388452 3.858665 3.389881 2.149828 8 C 3.759317 4.275858 3.788391 2.523223 1.476682 9 C 4.940651 5.219194 4.435498 3.062175 2.546808 10 H 5.796266 6.192651 5.473921 4.115724 3.477547 11 H 5.127084 5.124500 4.125204 2.806990 2.803159 12 H 4.001090 4.810931 4.585391 3.446919 2.166659 13 H 3.864825 3.388787 2.138971 1.082471 2.155278 14 H 3.389000 2.150072 1.083411 2.141647 3.397525 15 H 2.149725 1.083374 2.151461 3.393199 3.884190 16 H 1.083347 2.149812 3.390784 3.865789 3.402770 17 H 4.494190 4.952295 4.458994 3.325803 2.589114 18 B 5.172952 5.465407 4.715376 3.410655 2.910406 19 H 6.167767 6.585348 5.891320 4.571442 3.935445 20 H 5.389428 5.381524 4.414997 3.200878 3.209313 6 7 8 9 10 6 C 0.000000 7 H 1.084485 0.000000 8 C 2.472422 2.662194 0.000000 9 C 3.753065 4.013186 1.384230 0.000000 10 H 4.533130 4.591392 2.133365 1.079170 0.000000 11 H 4.138955 4.624286 2.141686 1.080142 1.830216 12 H 2.612806 2.338875 1.083298 2.116621 2.421161 13 H 3.391882 4.290297 2.755619 2.791409 3.841317 14 H 3.857576 4.942038 4.661821 5.100703 6.148394 15 H 3.390408 4.284304 5.359045 6.282307 7.259723 16 H 2.145485 2.466657 4.616742 5.866671 6.650158 17 H 3.360363 3.479676 1.971633 2.583333 3.200593 18 B 4.010499 4.226601 1.947744 1.807434 2.358602 19 H 4.914174 4.920117 2.719561 2.367466 2.375752 20 H 4.440813 4.898104 2.687208 2.369168 3.097183 11 12 13 14 15 11 H 0.000000 12 H 3.067961 0.000000 13 H 2.229025 3.813619 0.000000 14 H 4.597673 5.543850 2.456251 0.000000 15 H 6.129550 5.873301 4.280775 2.478295 0.000000 16 H 6.133319 4.665192 4.948168 4.287685 2.480080 17 H 3.260590 2.203587 3.422291 5.231294 5.969689 18 B 2.400311 2.452935 3.157537 5.363567 6.508356 19 H 3.106770 2.852149 4.298253 6.553865 7.639586 20 H 2.433473 3.451900 2.668896 4.850588 6.354935 16 17 18 19 20 16 H 0.000000 17 H 5.283582 0.000000 18 B 6.066898 1.215566 0.000000 19 H 6.990103 1.938462 1.195792 0.000000 20 H 6.366783 1.940426 1.195984 2.099706 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9438058 1.0681778 0.9283944 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4406278174 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000182 0.000052 0.000069 Rot= 1.000000 -0.000053 0.000017 0.000031 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372896775 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17755306D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.33D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.66D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-09 5.42D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.02D-12 2.11D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.09D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000134304 0.000199488 -0.000069777 2 6 0.000061960 0.000109107 -0.000074655 3 6 0.000028216 0.000115154 0.000013989 4 6 0.000053133 -0.000102604 0.000103125 5 6 0.000129235 -0.000402901 0.000074137 6 6 0.000166830 0.000034473 0.000007246 7 1 0.000021889 -0.000000958 0.000000849 8 6 -0.000206620 -0.001925111 0.000066669 9 6 -0.000838104 -0.001339386 -0.000304745 10 1 0.000067739 0.000139097 -0.000005639 11 1 0.000047543 0.000028430 0.000002172 12 1 0.000018611 0.000014635 0.000009251 13 1 0.000001133 -0.000011779 0.000014640 14 1 -0.000004325 0.000020946 0.000001107 15 1 0.000002669 0.000011826 -0.000010669 16 1 0.000013802 0.000029921 -0.000009957 17 1 0.000186164 0.000566777 0.000057992 18 5 -0.000290817 0.002836103 -0.000122241 19 1 0.000199081 -0.000139909 0.000163295 20 1 0.000207558 -0.000183311 0.000083209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836103 RMS 0.000506301 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000174( 1) 3 C 2 -0.000240( 2) 1 -0.001118( 20) 4 C 3 -0.000160( 3) 2 -0.001336( 21) 1 0.002867( 38) 0 5 C 4 0.000227( 4) 3 -0.000783( 22) 2 0.001536( 39) 0 6 C 1 -0.000113( 5) 2 -0.000717( 23) 3 0.001496( 40) 0 7 H 6 -0.000001( 6) 1 0.000045( 24) 2 -0.000002( 41) 0 8 C 5 -0.000479( 7) 6 -0.000735( 25) 1 0.000789( 42) 0 9 C 8 -0.001011( 8) 5 0.000581( 26) 6 -0.002489( 43) 0 10 H 9 -0.000010( 9) 8 0.000047( 27) 5 0.000274( 44) 0 11 H 9 -0.000004( 10) 8 0.000085( 28) 5 -0.000065( 45) 0 12 H 8 -0.000012( 11) 5 0.000035( 29) 6 0.000028( 46) 0 13 H 4 0.000008( 12) 5 0.000025( 30) 6 -0.000021( 47) 0 14 H 3 0.000001( 13) 4 0.000009( 31) 5 0.000037( 48) 0 15 H 2 -0.000008( 14) 1 -0.000016( 32) 6 -0.000021( 49) 0 16 H 1 -0.000007( 15) 2 0.000032( 33) 3 0.000053( 50) 0 17 H 8 0.000586( 16) 2 0.000140( 34) 3 0.000398( 51) 0 18 B 9 0.002456( 17) 2 -0.000254( 35) 3 0.000901( 52) 0 19 H 18 -0.000012( 18) 1 0.000241( 36) 2 0.000311( 53) 0 20 H 18 0.000018( 19) 19 -0.000139( 37) 1 -0.000525( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002867053 RMS 0.000794424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt316 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.63661 # OF POINTS ALONG THE PATH = 316 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354792 -0.086317 -0.281341 2 6 0 -2.356505 -0.087822 1.108862 3 6 0 -1.147163 -0.087209 1.800071 4 6 0 0.055690 -0.097301 1.108495 5 6 0 0.069684 -0.100100 -0.290400 6 6 0 -1.149925 -0.083932 -0.974125 7 1 0 -1.152878 -0.076966 -2.058579 8 6 0 1.318411 -0.174263 -1.074620 9 6 0 2.548765 -0.590358 -0.599139 10 1 0 3.284442 -0.972848 -1.289779 11 1 0 2.657045 -0.904990 0.428458 12 1 0 1.183586 -0.129842 -2.148589 13 1 0 0.987176 -0.089181 1.659870 14 1 0 -1.142569 -0.080166 2.883449 15 1 0 -3.293569 -0.086154 1.652560 16 1 0 -3.290385 -0.083379 -0.827505 17 1 0 1.649704 1.779984 -1.135154 18 5 0 2.634027 1.218107 -0.698171 19 1 0 3.514890 1.378987 -1.490757 20 1 0 2.737938 1.523987 0.453414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390205 0.000000 3 C 2.406376 1.392939 0.000000 4 C 2.782479 2.412213 1.387528 0.000000 5 C 2.424533 2.800799 2.418874 1.398968 0.000000 6 C 1.389842 2.407215 2.774199 2.406448 1.398280 7 H 2.145520 3.388438 3.858668 3.389898 2.149803 8 C 3.758916 4.275520 3.788203 2.523169 1.476422 9 C 4.939629 5.218380 4.435003 3.061788 2.545882 10 H 5.796882 6.193305 5.474546 4.116205 3.477803 11 H 5.127627 5.125076 4.125784 2.807466 2.803398 12 H 4.001079 4.810925 4.585426 3.447000 2.166687 13 H 3.864850 3.388778 2.138940 1.082473 2.155334 14 H 3.389015 2.150083 1.083411 2.141630 3.397539 15 H 2.149715 1.083374 2.151469 3.393179 3.884167 16 H 1.083345 2.149807 3.390807 3.865813 3.402767 17 H 4.499785 4.957219 4.463678 3.331522 2.597073 18 B 5.173354 5.465915 4.716192 3.412062 2.912010 19 H 6.169520 6.586564 5.891860 4.571827 3.936750 20 H 5.391554 5.383390 4.416271 3.201900 3.210996 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 C 2.472032 2.661750 0.000000 9 C 3.751985 4.011945 1.383108 0.000000 10 H 4.533588 4.591674 2.132910 1.079121 0.000000 11 H 4.139371 4.624553 2.141295 1.080126 1.830455 12 H 2.612805 2.338795 1.083310 2.115794 2.421117 13 H 3.391926 4.290320 2.755792 2.791569 3.841708 14 H 3.857583 4.942040 4.661715 5.100458 6.149076 15 H 3.390382 4.284296 5.358697 6.281500 7.260427 16 H 2.145476 2.466682 4.616311 5.865565 6.650804 17 H 3.367200 3.486466 1.983053 2.591167 3.205365 18 B 4.011203 4.227124 1.952243 1.813180 2.360789 19 H 4.916049 4.922426 2.722182 2.367847 2.371630 20 H 4.442832 4.900164 2.689609 2.369411 3.093796 11 12 13 14 15 11 H 0.000000 12 H 3.068079 0.000000 13 H 2.229436 3.813737 0.000000 14 H 4.598303 5.543905 2.456226 0.000000 15 H 6.130149 5.873292 4.280753 2.478290 0.000000 16 H 6.133874 4.665173 4.948192 4.287692 2.480069 17 H 3.266298 2.211731 3.427080 5.235086 5.974091 18 B 2.403615 2.454478 3.159347 5.364345 6.508719 19 H 3.104164 2.853820 4.297825 6.553986 7.640824 20 H 2.430453 3.452765 2.668898 4.851466 6.356853 16 17 18 19 20 16 H 0.000000 17 H 5.288785 0.000000 18 B 6.067063 1.214723 0.000000 19 H 6.992152 1.940662 1.195823 0.000000 20 H 6.369071 1.942508 1.196038 2.098685 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9392183 1.0679657 0.9284884 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3782524811 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000175 0.000050 0.000067 Rot= 1.000000 -0.000052 0.000016 0.000030 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.372949745 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17652552D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 3.67D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.46D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.03D-12 2.13D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.04D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000126279 0.000207937 -0.000067344 2 6 0.000059934 0.000122559 -0.000072217 3 6 0.000026940 0.000116898 0.000014000 4 6 0.000051263 -0.000118073 0.000099673 5 6 0.000116477 -0.000425024 0.000072270 6 6 0.000156277 0.000020355 0.000007946 7 1 0.000020919 -0.000001966 0.000000895 8 6 -0.000209067 -0.001847962 0.000052952 9 6 -0.000788079 -0.001293668 -0.000298578 10 1 0.000062713 0.000130559 -0.000006872 11 1 0.000043926 0.000022569 0.000000314 12 1 0.000015337 0.000008386 0.000008239 13 1 0.000001286 -0.000013370 0.000013804 14 1 -0.000004302 0.000021659 0.000001103 15 1 0.000002622 0.000014237 -0.000010256 16 1 0.000012975 0.000031721 -0.000009473 17 1 0.000168751 0.000525664 0.000054905 18 5 -0.000240164 0.002766014 -0.000093673 19 1 0.000184530 -0.000121631 0.000154474 20 1 0.000191382 -0.000166866 0.000077837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766014 RMS 0.000489784 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000170( 1) 3 C 2 -0.000225( 2) 1 -0.001055( 20) 4 C 3 -0.000145( 3) 2 -0.001263( 21) 1 0.002937( 38) 0 5 C 4 0.000222( 4) 3 -0.000734( 22) 2 0.001590( 39) 0 6 C 1 -0.000115( 5) 2 -0.000689( 23) 3 0.001494( 40) 0 7 H 6 -0.000001( 6) 1 0.000043( 24) 2 -0.000003( 41) 0 8 C 5 -0.000447( 7) 6 -0.000707( 25) 1 0.000863( 42) 0 9 C 8 -0.000952( 8) 5 0.000604( 26) 6 -0.002517( 43) 0 10 H 9 -0.000009( 9) 8 0.000041( 27) 5 0.000257( 44) 0 11 H 9 -0.000004( 10) 8 0.000080( 28) 5 -0.000053( 45) 0 12 H 8 -0.000010( 11) 5 0.000028( 29) 6 0.000016( 46) 0 13 H 4 0.000008( 12) 5 0.000023( 30) 6 -0.000024( 47) 0 14 H 3 0.000001( 13) 4 0.000009( 31) 5 0.000039( 48) 0 15 H 2 -0.000007( 14) 1 -0.000015( 32) 6 -0.000025( 49) 0 16 H 1 -0.000006( 15) 2 0.000030( 33) 3 0.000056( 50) 0 17 H 8 0.000542( 16) 2 0.000117( 34) 3 0.000366( 51) 0 18 B 9 0.002425( 17) 2 -0.000205( 35) 3 0.000960( 52) 0 19 H 18 -0.000011( 18) 1 0.000231( 36) 2 0.000294( 53) 0 20 H 18 0.000019( 19) 19 -0.000130( 37) 1 -0.000482( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002937163 RMS 0.000794493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt317 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.67640 # OF POINTS ALONG THE PATH = 317 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354624 -0.086025 -0.281432 2 6 0 -2.356424 -0.087643 1.108764 3 6 0 -1.147127 -0.087047 1.800090 4 6 0 0.055759 -0.097475 1.108630 5 6 0 0.069837 -0.100700 -0.290302 6 6 0 -1.149717 -0.083915 -0.974114 7 1 0 -1.152543 -0.077006 -2.058563 8 6 0 1.318130 -0.176764 -1.074550 9 6 0 2.547702 -0.592101 -0.599548 10 1 0 3.285494 -0.970796 -1.289950 11 1 0 2.657751 -0.904668 0.428477 12 1 0 1.183812 -0.129737 -2.148486 13 1 0 0.987198 -0.089415 1.660089 14 1 0 -1.142640 -0.079805 2.883467 15 1 0 -3.293526 -0.085898 1.652395 16 1 0 -3.290179 -0.082843 -0.827656 17 1 0 1.652341 1.788325 -1.134280 18 5 0 2.633686 1.222201 -0.698297 19 1 0 3.517907 1.377146 -1.488361 20 1 0 2.740977 1.521409 0.454780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390199 0.000000 3 C 2.406406 1.392958 0.000000 4 C 2.782508 2.412203 1.387501 0.000000 5 C 2.424522 2.800768 2.418869 1.399007 0.000000 6 C 1.389825 2.407184 2.774207 2.406487 1.398282 7 H 2.145524 3.388422 3.858670 3.389916 2.149773 8 C 3.758510 4.275178 3.788020 2.523122 1.476166 9 C 4.938635 5.217591 4.434535 3.061422 2.544980 10 H 5.797487 6.193951 5.475170 4.116681 3.478047 11 H 5.128163 5.125649 4.126369 2.807941 2.803624 12 H 4.001042 4.810897 4.585451 3.447079 2.166710 13 H 3.864880 3.388771 2.138913 1.082475 2.155390 14 H 3.389032 2.150094 1.083410 2.141615 3.397550 15 H 2.149704 1.083374 2.151475 3.393159 3.884135 16 H 1.083344 2.149801 3.390832 3.865840 3.402760 17 H 4.505142 4.961925 4.468173 3.337059 2.604809 18 B 5.173826 5.466476 4.717056 3.413538 2.913735 19 H 6.171237 6.587748 5.892394 4.572236 3.938091 20 H 5.393608 5.385187 4.417504 3.202921 3.212690 6 7 8 9 10 6 C 0.000000 7 H 1.084475 0.000000 8 C 2.471635 2.661290 0.000000 9 C 3.750928 4.010719 1.382020 0.000000 10 H 4.534028 4.591927 2.132464 1.079075 0.000000 11 H 4.139772 4.624796 2.140915 1.080112 1.830690 12 H 2.612779 2.338680 1.083325 2.114991 2.421059 13 H 3.391971 4.290341 2.755975 2.791742 3.842099 14 H 3.857590 4.942041 4.661618 5.100241 6.149768 15 H 3.390350 4.284285 5.358345 6.280719 7.261126 16 H 2.145467 2.466709 4.615874 5.864489 6.651439 17 H 3.373791 3.493012 1.994201 2.598853 3.210010 18 B 4.012002 4.227742 1.956874 1.819021 2.363079 19 H 4.917913 4.924713 2.724866 2.368380 2.367745 20 H 4.444807 4.902176 2.692050 2.369786 3.090577 11 12 13 14 15 11 H 0.000000 12 H 3.068184 0.000000 13 H 2.229855 3.813861 0.000000 14 H 4.598951 5.543954 2.456207 0.000000 15 H 6.130748 5.873260 4.280733 2.478283 0.000000 16 H 6.134423 4.665125 4.948220 4.287700 2.480056 17 H 3.271890 2.219706 3.431737 5.238713 5.978283 18 B 2.407025 2.456200 3.161210 5.365155 6.509126 19 H 3.101743 2.855601 4.297444 6.554104 7.642020 20 H 2.427646 3.453700 2.668944 4.852307 6.358691 16 17 18 19 20 16 H 0.000000 17 H 5.293750 0.000000 18 B 6.067294 1.213926 0.000000 19 H 6.994150 1.942878 1.195849 0.000000 20 H 6.371273 1.944604 1.196087 2.097673 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9345168 1.0677419 0.9285784 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3144983960 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000168 0.000048 0.000065 Rot= 1.000000 -0.000050 0.000015 0.000030 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373000179 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17551575D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-04 3.68D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.50D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.03D-12 2.14D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.99D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000116921 0.000215207 -0.000064105 2 6 0.000057175 0.000136979 -0.000068871 3 6 0.000025469 0.000117555 0.000013762 4 6 0.000048736 -0.000134412 0.000094978 5 6 0.000103403 -0.000444129 0.000069269 6 6 0.000144187 0.000004975 0.000008392 7 1 0.000019698 -0.000003077 0.000000918 8 6 -0.000208437 -0.001759572 0.000040142 9 6 -0.000731940 -0.001235849 -0.000290774 10 1 0.000057563 0.000121569 -0.000008082 11 1 0.000040454 0.000017062 -0.000001489 12 1 0.000012222 0.000002670 0.000007246 13 1 0.000001401 -0.000015094 0.000012836 14 1 -0.000004202 0.000022195 0.000001076 15 1 0.000002546 0.000016894 -0.000009713 16 1 0.000012013 0.000033371 -0.000008881 17 1 0.000150854 0.000482568 0.000051524 18 5 -0.000191647 0.002673572 -0.000065216 19 1 0.000169247 -0.000102943 0.000144738 20 1 0.000174338 -0.000149543 0.000072249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673572 RMS 0.000469860 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000164( 1) 3 C 2 -0.000208( 2) 1 -0.000981( 20) 4 C 3 -0.000129( 3) 2 -0.001175( 21) 1 0.002987( 38) 0 5 C 4 0.000215( 4) 3 -0.000677( 22) 2 0.001634( 39) 0 6 C 1 -0.000116( 5) 2 -0.000654( 23) 3 0.001480( 40) 0 7 H 6 -0.000001( 6) 1 0.000040( 24) 2 -0.000005( 41) 0 8 C 5 -0.000413( 7) 6 -0.000671( 25) 1 0.000934( 42) 0 9 C 8 -0.000888( 8) 5 0.000624( 26) 6 -0.002528( 43) 0 10 H 9 -0.000008( 9) 8 0.000034( 27) 5 0.000240( 44) 0 11 H 9 -0.000004( 10) 8 0.000075( 28) 5 -0.000042( 45) 0 12 H 8 -0.000009( 11) 5 0.000023( 29) 6 0.000005( 46) 0 13 H 4 0.000008( 12) 5 0.000021( 30) 6 -0.000027( 47) 0 14 H 3 0.000001( 13) 4 0.000009( 31) 5 0.000039( 48) 0 15 H 2 -0.000007( 14) 1 -0.000015( 32) 6 -0.000030( 49) 0 16 H 1 -0.000006( 15) 2 0.000028( 33) 3 0.000059( 50) 0 17 H 8 0.000497( 16) 2 0.000094( 34) 3 0.000332( 51) 0 18 B 9 0.002374( 17) 2 -0.000162( 35) 3 0.001007( 52) 0 19 H 18 -0.000011( 18) 1 0.000219( 36) 2 0.000275( 53) 0 20 H 18 0.000019( 19) 19 -0.000121( 37) 1 -0.000436( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002986557 RMS 0.000789636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt318 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.71619 # OF POINTS ALONG THE PATH = 318 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354461 -0.085705 -0.281524 2 6 0 -2.356343 -0.087431 1.108666 3 6 0 -1.147090 -0.086875 1.800110 4 6 0 0.055828 -0.097685 1.108766 5 6 0 0.069980 -0.101362 -0.290204 6 6 0 -1.149516 -0.083920 -0.974102 7 1 0 -1.152212 -0.077069 -2.058546 8 6 0 1.317836 -0.179275 -1.074493 9 6 0 2.546662 -0.593854 -0.599968 10 1 0 3.286517 -0.968780 -1.290152 11 1 0 2.658441 -0.904417 0.428465 12 1 0 1.184000 -0.129720 -2.148393 13 1 0 0.987223 -0.089694 1.660304 14 1 0 -1.142712 -0.079414 2.883486 15 1 0 -3.293483 -0.085578 1.652232 16 1 0 -3.289979 -0.082248 -0.827805 17 1 0 1.654821 1.796390 -1.133414 18 5 0 2.633401 1.226372 -0.698386 19 1 0 3.520827 1.375522 -1.485997 20 1 0 2.743893 1.518983 0.456126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390192 0.000000 3 C 2.406438 1.392978 0.000000 4 C 2.782541 2.412192 1.387475 0.000000 5 C 2.424507 2.800727 2.418860 1.399046 0.000000 6 C 1.389805 2.407148 2.774214 2.406529 1.398282 7 H 2.145527 3.388403 3.858672 3.389934 2.149739 8 C 3.758100 4.274834 3.787842 2.523082 1.475915 9 C 4.937674 5.216833 4.434096 3.061080 2.544102 10 H 5.798084 6.194592 5.475797 4.117155 3.478278 11 H 5.128699 5.126226 4.126966 2.808419 2.803839 12 H 4.000980 4.810847 4.585466 3.447156 2.166728 13 H 3.864914 3.388767 2.138889 1.082476 2.155447 14 H 3.389050 2.150104 1.083410 2.141602 3.397559 15 H 2.149691 1.083374 2.151481 3.393138 3.884094 16 H 1.083342 2.149797 3.390860 3.865872 3.402750 17 H 4.510249 4.966402 4.472467 3.342405 2.612315 18 B 5.174368 5.467088 4.717967 3.415085 2.915581 19 H 6.172920 6.588902 5.892924 4.572674 3.939474 20 H 5.395587 5.386908 4.418691 3.203943 3.214395 6 7 8 9 10 6 C 0.000000 7 H 1.084470 0.000000 8 C 2.471234 2.660816 0.000000 9 C 3.749899 4.009512 1.380965 0.000000 10 H 4.534452 4.592156 2.132025 1.079031 0.000000 11 H 4.140163 4.625019 2.140546 1.080101 1.830920 12 H 2.612730 2.338532 1.083341 2.114212 2.420987 13 H 3.392017 4.290360 2.756165 2.791927 3.842490 14 H 3.857596 4.942042 4.661530 5.100056 6.150470 15 H 3.390313 4.284272 5.357991 6.279971 7.261822 16 H 2.145457 2.466738 4.615434 5.863449 6.652067 17 H 3.380127 3.499308 2.005065 2.606380 3.214524 18 B 4.012898 4.228459 1.961635 1.824947 2.365468 19 H 4.919768 4.926980 2.727618 2.369069 2.364108 20 H 4.446739 4.904141 2.694534 2.370298 3.087538 11 12 13 14 15 11 H 0.000000 12 H 3.068278 0.000000 13 H 2.230285 3.813987 0.000000 14 H 4.599621 5.543999 2.456196 0.000000 15 H 6.131353 5.873206 4.280715 2.478274 0.000000 16 H 6.134971 4.665050 4.948252 4.287709 2.480042 17 H 3.277359 2.227500 3.436257 5.242168 5.982252 18 B 2.410536 2.458103 3.163123 5.365995 6.509575 19 H 3.099516 2.857496 4.297117 6.554221 7.643174 20 H 2.425064 3.454708 2.669040 4.853107 6.360440 16 17 18 19 20 16 H 0.000000 17 H 5.298465 0.000000 18 B 6.067591 1.213173 0.000000 19 H 6.996098 1.945102 1.195869 0.000000 20 H 6.373385 1.946708 1.196130 2.096676 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9297044 1.0675058 0.9286639 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2493540197 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000160 0.000046 0.000062 Rot= 1.000000 -0.000049 0.000015 0.000029 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373047815 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17455207D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.36D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-04 3.70D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.53D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.04D-12 2.16D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.94D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000106467 0.000221185 -0.000060107 2 6 0.000053735 0.000152317 -0.000064669 3 6 0.000023844 0.000117067 0.000013265 4 6 0.000045600 -0.000151474 0.000089108 5 6 0.000090314 -0.000459872 0.000065185 6 6 0.000130851 -0.000011418 0.000008575 7 1 0.000018254 -0.000004287 0.000000917 8 6 -0.000204720 -0.001661887 0.000028494 9 6 -0.000670807 -0.001167070 -0.000281480 10 1 0.000052434 0.000112391 -0.000009236 11 1 0.000037236 0.000012075 -0.000003196 12 1 0.000009346 -0.000002405 0.000006294 13 1 0.000001474 -0.000016954 0.000011758 14 1 -0.000004023 0.000022531 0.000001028 15 1 0.000002443 0.000019785 -0.000009048 16 1 0.000010939 0.000034839 -0.000008193 17 1 0.000132893 0.000438481 0.000047926 18 5 -0.000146700 0.002560899 -0.000037557 19 1 0.000153589 -0.000084371 0.000134366 20 1 0.000156831 -0.000131835 0.000066570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560899 RMS 0.000446980 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000155( 1) 3 C 2 -0.000189( 2) 1 -0.000896( 20) 4 C 3 -0.000112( 3) 2 -0.001076( 21) 1 0.003015( 38) 0 5 C 4 0.000205( 4) 3 -0.000614( 22) 2 0.001670( 39) 0 6 C 1 -0.000115( 5) 2 -0.000611( 23) 3 0.001455( 40) 0 7 H 6 -0.000001( 6) 1 0.000037( 24) 2 -0.000008( 41) 0 8 C 5 -0.000375( 7) 6 -0.000627( 25) 1 0.001003( 42) 0 9 C 8 -0.000821( 8) 5 0.000641( 26) 6 -0.002523( 43) 0 10 H 9 -0.000007( 9) 8 0.000028( 27) 5 0.000222( 44) 0 11 H 9 -0.000004( 10) 8 0.000071( 28) 5 -0.000032( 45) 0 12 H 8 -0.000007( 11) 5 0.000017( 29) 6 -0.000004( 46) 0 13 H 4 0.000007( 12) 5 0.000019( 30) 6 -0.000030( 47) 0 14 H 3 0.000001( 13) 4 0.000008( 31) 5 0.000040( 48) 0 15 H 2 -0.000007( 14) 1 -0.000014( 32) 6 -0.000035( 49) 0 16 H 1 -0.000005( 15) 2 0.000026( 33) 3 0.000062( 50) 0 17 H 8 0.000451( 16) 2 0.000072( 34) 3 0.000298( 51) 0 18 B 9 0.002303( 17) 2 -0.000127( 35) 3 0.001043( 52) 0 19 H 18 -0.000010( 18) 1 0.000207( 36) 2 0.000255( 53) 0 20 H 18 0.000020( 19) 19 -0.000111( 37) 1 -0.000389( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003014655 RMS 0.000780118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt319 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.75598 # OF POINTS ALONG THE PATH = 319 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354303 -0.085356 -0.281614 2 6 0 -2.356262 -0.087180 1.108569 3 6 0 -1.147054 -0.086693 1.800130 4 6 0 0.055896 -0.097936 1.108900 5 6 0 0.070112 -0.102090 -0.290106 6 6 0 -1.149323 -0.083951 -0.974089 7 1 0 -1.151887 -0.077160 -2.058529 8 6 0 1.317529 -0.181796 -1.074451 9 6 0 2.545651 -0.595610 -0.600400 10 1 0 3.287513 -0.966799 -1.290387 11 1 0 2.659119 -0.904237 0.428420 12 1 0 1.184149 -0.129790 -2.148310 13 1 0 0.987250 -0.090027 1.660511 14 1 0 -1.142784 -0.078993 2.883504 15 1 0 -3.293439 -0.085180 1.652070 16 1 0 -3.289786 -0.081587 -0.827951 17 1 0 1.657138 1.804173 -1.132558 18 5 0 2.633169 1.230617 -0.698435 19 1 0 3.523648 1.374127 -1.483667 20 1 0 2.746678 1.516721 0.457453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390185 0.000000 3 C 2.406473 1.392997 0.000000 4 C 2.782579 2.412182 1.387449 0.000000 5 C 2.424488 2.800679 2.418847 1.399085 0.000000 6 C 1.389784 2.407109 2.774221 2.406572 1.398279 7 H 2.145530 3.388381 3.858674 3.389952 2.149703 8 C 3.757691 4.274491 3.787669 2.523048 1.475669 9 C 4.936754 5.216112 4.433691 3.060763 2.543253 10 H 5.798677 6.195233 5.476429 4.117627 3.478499 11 H 5.129241 5.126815 4.127580 2.808904 2.804047 12 H 4.000896 4.810778 4.585471 3.447228 2.166741 13 H 3.864951 3.388764 2.138869 1.082478 2.155504 14 H 3.389069 2.150114 1.083410 2.141591 3.397566 15 H 2.149677 1.083374 2.151486 3.393116 3.884046 16 H 1.083341 2.149792 3.390890 3.865908 3.402736 17 H 4.515095 4.970638 4.476554 3.347556 2.619583 18 B 5.174978 5.467748 4.718921 3.416701 2.917550 19 H 6.174571 6.590026 5.893452 4.573147 3.940902 20 H 5.397488 5.388548 4.419827 3.204966 3.216115 6 7 8 9 10 6 C 0.000000 7 H 1.084465 0.000000 8 C 2.470832 2.660334 0.000000 9 C 3.748903 4.008331 1.379945 0.000000 10 H 4.534864 4.592361 2.131595 1.078991 0.000000 11 H 4.140547 4.625229 2.140188 1.080091 1.831145 12 H 2.612660 2.338353 1.083359 2.113457 2.420900 13 H 3.392064 4.290377 2.756361 2.792123 3.842882 14 H 3.857601 4.942042 4.661450 5.099906 6.151187 15 H 3.390272 4.284256 5.357637 6.279262 7.262523 16 H 2.145447 2.466770 4.614993 5.862451 6.652693 17 H 3.386200 3.505348 2.015635 2.613734 3.218900 18 B 4.013891 4.229277 1.966521 1.830949 2.367955 19 H 4.921618 4.929232 2.730442 2.369916 2.360731 20 H 4.448628 4.906061 2.697064 2.370951 3.084691 11 12 13 14 15 11 H 0.000000 12 H 3.068361 0.000000 13 H 2.230724 3.814114 0.000000 14 H 4.600319 5.544037 2.456192 0.000000 15 H 6.131975 5.873131 4.280700 2.478262 0.000000 16 H 6.135527 4.664951 4.948288 4.287718 2.480026 17 H 3.282697 2.235103 3.440637 5.245440 5.985986 18 B 2.414141 2.460184 3.165087 5.366860 6.510059 19 H 3.097488 2.859506 4.296850 6.554336 7.644285 20 H 2.422715 3.455791 2.669190 4.853859 6.362091 16 17 18 19 20 16 H 0.000000 17 H 5.302918 0.000000 18 B 6.067953 1.212463 0.000000 19 H 6.997996 1.947325 1.195883 0.000000 20 H 6.375402 1.948810 1.196167 2.095700 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9247857 1.0672567 0.9287442 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1828251322 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000152 0.000045 0.000060 Rot= 1.000000 -0.000047 0.000014 0.000028 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373092452 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17366113D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.36D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-04 3.71D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.57D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 2.17D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.90D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000095192 0.000225771 -0.000055423 2 6 0.000049699 0.000168476 -0.000059685 3 6 0.000022109 0.000115389 0.000012508 4 6 0.000041924 -0.000169075 0.000082168 5 6 0.000077491 -0.000471960 0.000060106 6 6 0.000116595 -0.000028529 0.000008494 7 1 0.000016619 -0.000005589 0.000000891 8 6 -0.000197990 -0.001556803 0.000018186 9 6 -0.000605832 -0.001088638 -0.000270819 10 1 0.000047452 0.000103263 -0.000010301 11 1 0.000034358 0.000007745 -0.000004767 12 1 0.000006774 -0.000006766 0.000005402 13 1 0.000001501 -0.000018945 0.000010592 14 1 -0.000003764 0.000022648 0.000000957 15 1 0.000002316 0.000022883 -0.000008275 16 1 0.000009784 0.000036093 -0.000007423 17 1 0.000115249 0.000394311 0.000044187 18 5 -0.000106575 0.002430333 -0.000011329 19 1 0.000137872 -0.000066398 0.000123623 20 1 0.000139228 -0.000114209 0.000060908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430333 RMS 0.000421612 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000145( 1) 3 C 2 -0.000168( 2) 1 -0.000802( 20) 4 C 3 -0.000094( 3) 2 -0.000967( 21) 1 0.003021( 38) 0 5 C 4 0.000192( 4) 3 -0.000545( 22) 2 0.001695( 39) 0 6 C 1 -0.000112( 5) 2 -0.000562( 23) 3 0.001420( 40) 0 7 H 6 -0.000001( 6) 1 0.000034( 24) 2 -0.000010( 41) 0 8 C 5 -0.000335( 7) 6 -0.000576( 25) 1 0.001067( 42) 0 9 C 8 -0.000752( 8) 5 0.000653( 26) 6 -0.002502( 43) 0 10 H 9 -0.000006( 9) 8 0.000022( 27) 5 0.000204( 44) 0 11 H 9 -0.000005( 10) 8 0.000067( 28) 5 -0.000023( 45) 0 12 H 8 -0.000006( 11) 5 0.000013( 29) 6 -0.000012( 46) 0 13 H 4 0.000007( 12) 5 0.000017( 30) 6 -0.000034( 47) 0 14 H 3 0.000001( 13) 4 0.000008( 31) 5 0.000040( 48) 0 15 H 2 -0.000006( 14) 1 -0.000012( 32) 6 -0.000041( 49) 0 16 H 1 -0.000005( 15) 2 0.000023( 33) 3 0.000064( 50) 0 17 H 8 0.000405( 16) 2 0.000051( 34) 3 0.000264( 51) 0 18 B 9 0.002213( 17) 2 -0.000101( 35) 3 0.001065( 52) 0 19 H 18 -0.000009( 18) 1 0.000194( 36) 2 0.000234( 53) 0 20 H 18 0.000020( 19) 19 -0.000101( 37) 1 -0.000342( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003021085 RMS 0.000766237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt320 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.79577 # OF POINTS ALONG THE PATH = 320 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354153 -0.084973 -0.281703 2 6 0 -2.356182 -0.086882 1.108473 3 6 0 -1.147018 -0.086501 1.800151 4 6 0 0.055963 -0.098235 1.109032 5 6 0 0.070233 -0.102890 -0.290011 6 6 0 -1.149140 -0.084014 -0.974075 7 1 0 -1.151572 -0.077285 -2.058511 8 6 0 1.317213 -0.184327 -1.074422 9 6 0 2.544676 -0.597360 -0.600846 10 1 0 3.288487 -0.964848 -1.290658 11 1 0 2.659795 -0.904122 0.428341 12 1 0 1.184262 -0.129947 -2.148236 13 1 0 0.987280 -0.090427 1.660711 14 1 0 -1.142856 -0.078540 2.883523 15 1 0 -3.293394 -0.084688 1.651913 16 1 0 -3.289603 -0.080854 -0.828091 17 1 0 1.659286 1.811663 -1.131711 18 5 0 2.632988 1.234930 -0.698441 19 1 0 3.526364 1.372976 -1.481372 20 1 0 2.749323 1.514634 0.458764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390179 0.000000 3 C 2.406510 1.393017 0.000000 4 C 2.782621 2.412172 1.387424 0.000000 5 C 2.424467 2.800626 2.418831 1.399123 0.000000 6 C 1.389761 2.407065 2.774227 2.406618 1.398275 7 H 2.145532 3.388357 3.858675 3.389971 2.149664 8 C 3.757287 4.274150 3.787502 2.523021 1.475429 9 C 4.935880 5.215436 4.433325 3.060474 2.542437 10 H 5.799272 6.195881 5.477071 4.118100 3.478710 11 H 5.129799 5.127425 4.128219 2.809401 2.804252 12 H 4.000793 4.810691 4.585467 3.447297 2.166747 13 H 3.864993 3.388763 2.138852 1.082479 2.155561 14 H 3.389090 2.150123 1.083409 2.141582 3.397572 15 H 2.149661 1.083373 2.151489 3.393095 3.883991 16 H 1.083339 2.149789 3.390923 3.865949 3.402722 17 H 4.519672 4.974624 4.480422 3.352505 2.626607 18 B 5.175654 5.468450 4.719914 3.418384 2.919639 19 H 6.176188 6.591118 5.893977 4.573657 3.942380 20 H 5.399305 5.390098 4.420908 3.205992 3.217852 6 7 8 9 10 6 C 0.000000 7 H 1.084460 0.000000 8 C 2.470431 2.659848 0.000000 9 C 3.747946 4.007183 1.378961 0.000000 10 H 4.535265 4.592547 2.131172 1.078955 0.000000 11 H 4.140934 4.625430 2.139842 1.080084 1.831366 12 H 2.612571 2.338150 1.083379 2.112727 2.420798 13 H 3.392113 4.290393 2.756560 2.792330 3.843273 14 H 3.857606 4.942041 4.661379 5.099794 6.151921 15 H 3.390227 4.284239 5.357287 6.278600 7.263234 16 H 2.145437 2.466803 4.614557 5.861504 6.653321 17 H 3.392005 3.511126 2.025900 2.620902 3.223131 18 B 4.014982 4.230200 1.971526 1.837011 2.370532 19 H 4.923466 4.931474 2.733340 2.370920 2.357620 20 H 4.450474 4.907938 2.699641 2.371745 3.082046 11 12 13 14 15 11 H 0.000000 12 H 3.068434 0.000000 13 H 2.231175 3.814241 0.000000 14 H 4.601050 5.544070 2.456194 0.000000 15 H 6.132622 5.873038 4.280686 2.478247 0.000000 16 H 6.136100 4.664832 4.948328 4.287727 2.480010 17 H 3.287898 2.242503 3.444875 5.248521 5.989470 18 B 2.417829 2.462438 3.167101 5.367743 6.510573 19 H 3.095661 2.861630 4.296648 6.554451 7.645349 20 H 2.420604 3.456951 2.669400 4.854557 6.363636 16 17 18 19 20 16 H 0.000000 17 H 5.307099 0.000000 18 B 6.068375 1.211793 0.000000 19 H 6.999843 1.949536 1.195892 0.000000 20 H 6.377319 1.950902 1.196198 2.094752 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9197672 1.0669943 0.9288187 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1149405264 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000145 0.000045 0.000057 Rot= 1.000000 -0.000046 0.000013 0.000028 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373133946 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17286715D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.38D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 5.59D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 2.19D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.85D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000083404 0.000228889 -0.000050153 2 6 0.000045175 0.000185301 -0.000054027 3 6 0.000020317 0.000112496 0.000011501 4 6 0.000037802 -0.000186988 0.000074299 5 6 0.000065193 -0.000480163 0.000054155 6 6 0.000101777 -0.000046020 0.000008162 7 1 0.000014834 -0.000006966 0.000000843 8 6 -0.000188413 -0.001446168 0.000009326 9 6 -0.000538205 -0.001002028 -0.000258896 10 1 0.000042719 0.000094390 -0.000011240 11 1 0.000031871 0.000004171 -0.000006167 12 1 0.000004552 -0.000010374 0.000004583 13 1 0.000001482 -0.000021056 0.000009366 14 1 -0.000003427 0.000022527 0.000000866 15 1 0.000002170 0.000026153 -0.000007414 16 1 0.000008579 0.000037102 -0.000006591 17 1 0.000098251 0.000350866 0.000040376 18 5 -0.000072299 0.002284406 0.000012905 19 1 0.000122370 -0.000049450 0.000112757 20 1 0.000121849 -0.000097088 0.000055348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284406 RMS 0.000394244 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000133( 1) 3 C 2 -0.000147( 2) 1 -0.000703( 20) 4 C 3 -0.000077( 3) 2 -0.000851( 21) 1 0.003006( 38) 0 5 C 4 0.000177( 4) 3 -0.000474( 22) 2 0.001711( 39) 0 6 C 1 -0.000108( 5) 2 -0.000507( 23) 3 0.001374( 40) 0 7 H 6 -0.000001( 6) 1 0.000030( 24) 2 -0.000012( 41) 0 8 C 5 -0.000294( 7) 6 -0.000519( 25) 1 0.001126( 42) 0 9 C 8 -0.000683( 8) 5 0.000661( 26) 6 -0.002465( 43) 0 10 H 9 -0.000004( 9) 8 0.000017( 27) 5 0.000186( 44) 0 11 H 9 -0.000005( 10) 8 0.000064( 28) 5 -0.000015( 45) 0 12 H 8 -0.000005( 11) 5 0.000008( 29) 6 -0.000019( 46) 0 13 H 4 0.000006( 12) 5 0.000015( 30) 6 -0.000037( 47) 0 14 H 3 0.000001( 13) 4 0.000007( 31) 5 0.000040( 48) 0 15 H 2 -0.000006( 14) 1 -0.000011( 32) 6 -0.000046( 49) 0 16 H 1 -0.000004( 15) 2 0.000020( 33) 3 0.000066( 50) 0 17 H 8 0.000360( 16) 2 0.000031( 34) 3 0.000231( 51) 0 18 B 9 0.002106( 17) 2 -0.000087( 35) 3 0.001072( 52) 0 19 H 18 -0.000008( 18) 1 0.000181( 36) 2 0.000212( 53) 0 20 H 18 0.000021( 19) 19 -0.000091( 37) 1 -0.000296( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003005692 RMS 0.000748320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt321 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.83556 # OF POINTS ALONG THE PATH = 321 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354012 -0.084554 -0.281789 2 6 0 -2.356104 -0.086528 1.108380 3 6 0 -1.146983 -0.086299 1.800171 4 6 0 0.056028 -0.098593 1.109160 5 6 0 0.070343 -0.103770 -0.289918 6 6 0 -1.148969 -0.084114 -0.974061 7 1 0 -1.151270 -0.077451 -2.058492 8 6 0 1.316890 -0.186865 -1.074405 9 6 0 2.543743 -0.599094 -0.601307 10 1 0 3.289443 -0.962918 -1.290970 11 1 0 2.660478 -0.904066 0.428224 12 1 0 1.184340 -0.130187 -2.148171 13 1 0 0.987311 -0.090908 1.660900 14 1 0 -1.142927 -0.078054 2.883540 15 1 0 -3.293349 -0.084083 1.651762 16 1 0 -3.289430 -0.080039 -0.828225 17 1 0 1.661256 1.818855 -1.130875 18 5 0 2.632854 1.239306 -0.698402 19 1 0 3.528973 1.372079 -1.479113 20 1 0 2.751818 1.512732 0.460061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390172 0.000000 3 C 2.406549 1.393036 0.000000 4 C 2.782666 2.412162 1.387401 0.000000 5 C 2.424444 2.800568 2.418813 1.399161 0.000000 6 C 1.389737 2.407019 2.774233 2.406665 1.398269 7 H 2.145533 3.388331 3.858675 3.389991 2.149624 8 C 3.756891 4.273816 3.787343 2.522998 1.475196 9 C 4.935063 5.214811 4.433003 3.060217 2.541657 10 H 5.799875 6.196543 5.477726 4.118575 3.478915 11 H 5.130382 5.128067 4.128890 2.809915 2.804461 12 H 4.000675 4.810590 4.585454 3.447360 2.166746 13 H 3.865038 3.388764 2.138837 1.082481 2.155618 14 H 3.389112 2.150132 1.083409 2.141574 3.397576 15 H 2.149645 1.083373 2.151492 3.393074 3.883932 16 H 1.083338 2.149786 3.390956 3.865992 3.402706 17 H 4.523968 4.978346 4.484066 3.357249 2.633382 18 B 5.176389 5.469187 4.720939 3.420130 2.921845 19 H 6.177772 6.592176 5.894500 4.574208 3.943911 20 H 5.401034 5.391551 4.421928 3.207021 3.219605 6 7 8 9 10 6 C 0.000000 7 H 1.084455 0.000000 8 C 2.470038 2.659364 0.000000 9 C 3.747035 4.006073 1.378014 0.000000 10 H 4.535662 4.592720 2.130757 1.078921 0.000000 11 H 4.141329 4.625632 2.139509 1.080079 1.831581 12 H 2.612468 2.337926 1.083400 2.112022 2.420680 13 H 3.392161 4.290407 2.756760 2.792547 3.843664 14 H 3.857611 4.942040 4.661316 5.099724 6.152676 15 H 3.390179 4.284219 5.356944 6.277993 7.263964 16 H 2.145427 2.466838 4.614131 5.860616 6.653960 17 H 3.397536 3.516640 2.035851 2.627870 3.227209 18 B 4.016169 4.231228 1.976640 1.843118 2.373191 19 H 4.925314 4.933710 2.736313 2.372076 2.354779 20 H 4.452276 4.909775 2.702265 2.372679 3.079609 11 12 13 14 15 11 H 0.000000 12 H 3.068498 0.000000 13 H 2.231637 3.814366 0.000000 14 H 4.601821 5.544096 2.456201 0.000000 15 H 6.133308 5.872931 4.280674 2.478231 0.000000 16 H 6.136700 4.664696 4.948371 4.287737 2.479994 17 H 3.292951 2.249690 3.448972 5.251403 5.992692 18 B 2.421588 2.464859 3.169162 5.368638 6.511107 19 H 3.094035 2.863869 4.296517 6.554561 7.646362 20 H 2.418732 3.458185 2.669675 4.855192 6.365062 16 17 18 19 20 16 H 0.000000 17 H 5.310997 0.000000 18 B 6.068853 1.211162 0.000000 19 H 7.001637 1.951728 1.195896 0.000000 20 H 6.379129 1.952976 1.196224 2.093836 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9146579 1.0667181 0.9288866 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0457601965 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000137 0.000045 0.000055 Rot= 1.000000 -0.000044 0.000013 0.000027 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373172205 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17219249D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.38D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 5.62D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.06D-12 2.20D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.81D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000071442 0.000230491 -0.000044424 2 6 0.000040310 0.000202564 -0.000047836 3 6 0.000018531 0.000108386 0.000010268 4 6 0.000033359 -0.000204934 0.000065685 5 6 0.000053656 -0.000484318 0.000047495 6 6 0.000086783 -0.000063503 0.000007601 7 1 0.000012946 -0.000008396 0.000000774 8 6 -0.000176248 -0.001331769 0.000001945 9 6 -0.000469150 -0.000908874 -0.000245797 10 1 0.000038313 0.000085936 -0.000012016 11 1 0.000029795 0.000001417 -0.000007365 12 1 0.000002706 -0.000013224 0.000003845 13 1 0.000001419 -0.000023269 0.000008106 14 1 -0.000003019 0.000022157 0.000000755 15 1 0.000002011 0.000029542 -0.000006488 16 1 0.000007360 0.000037839 -0.000005716 17 1 0.000082171 0.000308844 0.000036553 18 5 -0.000044655 0.002125828 0.000034667 19 1 0.000107309 -0.000033879 0.000101987 20 1 0.000104959 -0.000080837 0.000049962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125828 RMS 0.000365381 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000119( 1) 3 C 2 -0.000125( 2) 1 -0.000600( 20) 4 C 3 -0.000060( 3) 2 -0.000733( 21) 1 0.002969( 38) 0 5 C 4 0.000160( 4) 3 -0.000403( 22) 2 0.001716( 39) 0 6 C 1 -0.000102( 5) 2 -0.000449( 23) 3 0.001320( 40) 0 7 H 6 -0.000001( 6) 1 0.000027( 24) 2 -0.000015( 41) 0 8 C 5 -0.000254( 7) 6 -0.000457( 25) 1 0.001178( 42) 0 9 C 8 -0.000614( 8) 5 0.000662( 26) 6 -0.002412( 43) 0 10 H 9 -0.000003( 9) 8 0.000012( 27) 5 0.000170( 44) 0 11 H 9 -0.000005( 10) 8 0.000061( 28) 5 -0.000009( 45) 0 12 H 8 -0.000004( 11) 5 0.000005( 29) 6 -0.000025( 46) 0 13 H 4 0.000005( 12) 5 0.000013( 30) 6 -0.000041( 47) 0 14 H 3 0.000001( 13) 4 0.000006( 31) 5 0.000039( 48) 0 15 H 2 -0.000005( 14) 1 -0.000009( 32) 6 -0.000052( 49) 0 16 H 1 -0.000003( 15) 2 0.000018( 33) 3 0.000067( 50) 0 17 H 8 0.000316( 16) 2 0.000014( 34) 3 0.000199( 51) 0 18 B 9 0.001983( 17) 2 -0.000084( 35) 3 0.001065( 52) 0 19 H 18 -0.000007( 18) 1 0.000168( 36) 2 0.000191( 53) 0 20 H 18 0.000021( 19) 19 -0.000080( 37) 1 -0.000252( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002968540 RMS 0.000726710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt322 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.87535 # OF POINTS ALONG THE PATH = 322 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353881 -0.084094 -0.281872 2 6 0 -2.356029 -0.086106 1.108291 3 6 0 -1.146947 -0.086088 1.800190 4 6 0 0.056090 -0.099020 1.109282 5 6 0 0.070440 -0.104736 -0.289831 6 6 0 -1.148811 -0.084259 -0.974047 7 1 0 -1.150986 -0.077666 -2.058474 8 6 0 1.316562 -0.189411 -1.074400 9 6 0 2.542862 -0.600800 -0.601784 10 1 0 3.290386 -0.961001 -1.291326 11 1 0 2.661180 -0.904059 0.428069 12 1 0 1.184387 -0.130510 -2.148115 13 1 0 0.987343 -0.091488 1.661078 14 1 0 -1.142993 -0.077535 2.883557 15 1 0 -3.293303 -0.083339 1.651620 16 1 0 -3.289271 -0.079133 -0.828351 17 1 0 1.663044 1.825740 -1.130050 18 5 0 2.632761 1.243735 -0.698315 19 1 0 3.531468 1.371448 -1.476889 20 1 0 2.754154 1.511021 0.461349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390166 0.000000 3 C 2.406590 1.393055 0.000000 4 C 2.782713 2.412153 1.387378 0.000000 5 C 2.424422 2.800508 2.418795 1.399199 0.000000 6 C 1.389712 2.406970 2.774238 2.406712 1.398265 7 H 2.145534 3.388303 3.858675 3.390010 2.149584 8 C 3.756508 4.273493 3.787192 2.522981 1.474971 9 C 4.934311 5.214249 4.432730 3.059995 2.540918 10 H 5.800493 6.197226 5.478400 4.119054 3.479114 11 H 5.131004 5.128756 4.129603 2.810451 2.804680 12 H 4.000545 4.810478 4.585433 3.447417 2.166739 13 H 3.865085 3.388766 2.138825 1.082482 2.155674 14 H 3.389135 2.150139 1.083408 2.141568 3.397581 15 H 2.149629 1.083373 2.151494 3.393053 3.883872 16 H 1.083336 2.149784 3.390991 3.866038 3.402692 17 H 4.527975 4.981794 4.487476 3.361787 2.639904 18 B 5.177176 5.469947 4.721986 3.421935 2.924162 19 H 6.179321 6.593196 5.895017 4.574803 3.945496 20 H 5.402665 5.392895 4.422877 3.208053 3.221375 6 7 8 9 10 6 C 0.000000 7 H 1.084450 0.000000 8 C 2.469655 2.658888 0.000000 9 C 3.746177 4.005012 1.377104 0.000000 10 H 4.536058 4.592884 2.130349 1.078891 0.000000 11 H 4.141743 4.625843 2.139189 1.080075 1.831792 12 H 2.612353 2.337690 1.083422 2.111342 2.420544 13 H 3.392209 4.290420 2.756957 2.792773 3.844054 14 H 3.857614 4.942038 4.661261 5.099700 6.153456 15 H 3.390129 4.284198 5.356613 6.277453 7.264722 16 H 2.145418 2.466874 4.613719 5.859798 6.654616 17 H 3.402788 3.521887 2.045478 2.634623 3.231126 18 B 4.017447 4.232360 1.981849 1.849246 2.375920 19 H 4.927164 4.935944 2.739359 2.373376 2.352207 20 H 4.454033 4.911573 2.704933 2.373749 3.077387 11 12 13 14 15 11 H 0.000000 12 H 3.068553 0.000000 13 H 2.232110 3.814485 0.000000 14 H 4.602640 5.544116 2.456213 0.000000 15 H 6.134047 5.872812 4.280664 2.478213 0.000000 16 H 6.137341 4.664550 4.948417 4.287746 2.479977 17 H 3.297849 2.256652 3.452930 5.254079 5.995636 18 B 2.425401 2.467439 3.171270 5.369533 6.511648 19 H 3.092604 2.866219 4.296463 6.554665 7.647318 20 H 2.417098 3.459492 2.670020 4.855755 6.366354 16 17 18 19 20 16 H 0.000000 17 H 5.314601 0.000000 18 B 6.069378 1.210568 0.000000 19 H 7.003375 1.953890 1.195894 0.000000 20 H 6.380822 1.955023 1.196243 2.092956 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9094694 1.0664281 0.9289476 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9753874230 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000129 0.000046 0.000052 Rot= 1.000000 -0.000043 0.000012 0.000026 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373207193 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17165714D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.39D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-09 5.64D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.06D-12 2.21D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.78D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000059667 0.000230563 -0.000038398 2 6 0.000035283 0.000219947 -0.000041288 3 6 0.000016823 0.000103086 0.000008842 4 6 0.000028744 -0.000222579 0.000056553 5 6 0.000043088 -0.000484334 0.000040327 6 6 0.000072021 -0.000080536 0.000006839 7 1 0.000011010 -0.000009846 0.000000688 8 6 -0.000161843 -0.001215335 -0.000003990 9 6 -0.000399925 -0.000810961 -0.000231596 10 1 0.000034288 0.000078024 -0.000012593 11 1 0.000028117 -0.000000495 -0.000008336 12 1 0.000001244 -0.000015344 0.000003189 13 1 0.000001319 -0.000025551 0.000006843 14 1 -0.000002547 0.000021528 0.000000629 15 1 0.000001850 0.000032982 -0.000005524 16 1 0.000006162 0.000038286 -0.000004824 17 1 0.000067215 0.000268817 0.000032769 18 5 -0.000024158 0.001957456 0.000053568 19 1 0.000092872 -0.000019955 0.000091501 20 1 0.000088771 -0.000065752 0.000044801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957456 RMS 0.000335546 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000105( 1) 3 C 2 -0.000103( 2) 1 -0.000498( 20) 4 C 3 -0.000045( 3) 2 -0.000616( 21) 1 0.002910( 38) 0 5 C 4 0.000141( 4) 3 -0.000333( 22) 2 0.001710( 39) 0 6 C 1 -0.000094( 5) 2 -0.000389( 23) 3 0.001258( 40) 0 7 H 6 -0.000001( 6) 1 0.000023( 24) 2 -0.000017( 41) 0 8 C 5 -0.000214( 7) 6 -0.000392( 25) 1 0.001221( 42) 0 9 C 8 -0.000548( 8) 5 0.000657( 26) 6 -0.002345( 43) 0 10 H 9 -0.000002( 9) 8 0.000007( 27) 5 0.000155( 44) 0 11 H 9 -0.000006( 10) 8 0.000058( 28) 5 -0.000005( 45) 0 12 H 8 -0.000003( 11) 5 0.000002( 29) 6 -0.000029( 46) 0 13 H 4 0.000004( 12) 5 0.000011( 30) 6 -0.000045( 47) 0 14 H 3 0.000001( 13) 4 0.000005( 31) 5 0.000038( 48) 0 15 H 2 -0.000004( 14) 1 -0.000008( 32) 6 -0.000058( 49) 0 16 H 1 -0.000003( 15) 2 0.000015( 33) 3 0.000068( 50) 0 17 H 8 0.000274( 16) 2 -0.000002( 34) 3 0.000168( 51) 0 18 B 9 0.001848( 17) 2 -0.000094( 35) 3 0.001043( 52) 0 19 H 18 -0.000006( 18) 1 0.000155( 36) 2 0.000170( 53) 0 20 H 18 0.000021( 19) 19 -0.000070( 37) 1 -0.000211( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002909899 RMS 0.000701750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt323 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.91514 # OF POINTS ALONG THE PATH = 323 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353763 -0.083587 -0.281949 2 6 0 -2.355957 -0.085602 1.108207 3 6 0 -1.146912 -0.085868 1.800208 4 6 0 0.056148 -0.099530 1.109397 5 6 0 0.070526 -0.105797 -0.289751 6 6 0 -1.148669 -0.084454 -0.974033 7 1 0 -1.150723 -0.077942 -2.058457 8 6 0 1.316235 -0.191962 -1.074407 9 6 0 2.542041 -0.602462 -0.602278 10 1 0 3.291324 -0.959085 -1.291729 11 1 0 2.661915 -0.904091 0.427873 12 1 0 1.184406 -0.130913 -2.148067 13 1 0 0.987375 -0.092187 1.661240 14 1 0 -1.143053 -0.076981 2.883572 15 1 0 -3.293258 -0.082428 1.651489 16 1 0 -3.289126 -0.078127 -0.828466 17 1 0 1.664642 1.832312 -1.129237 18 5 0 2.632699 1.248209 -0.698178 19 1 0 3.533843 1.371093 -1.474700 20 1 0 2.756315 1.509509 0.462629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390160 0.000000 3 C 2.406631 1.393074 0.000000 4 C 2.782762 2.412145 1.387356 0.000000 5 C 2.424403 2.800449 2.418776 1.399236 0.000000 6 C 1.389687 2.406921 2.774241 2.406759 1.398261 7 H 2.145534 3.388275 3.858674 3.390029 2.149545 8 C 3.756144 4.273185 3.787051 2.522967 1.474754 9 C 4.933634 5.213760 4.432514 3.059811 2.540224 10 H 5.801135 6.197939 5.479099 4.119540 3.479311 11 H 5.131676 5.129504 4.130369 2.811017 2.804916 12 H 4.000409 4.810358 4.585406 3.447467 2.166725 13 H 3.865134 3.388769 2.138815 1.082483 2.155728 14 H 3.389157 2.150147 1.083408 2.141562 3.397585 15 H 2.149612 1.083373 2.151495 3.393033 3.883812 16 H 1.083334 2.149782 3.391027 3.866086 3.402681 17 H 4.531682 4.984954 4.490645 3.366118 2.646169 18 B 5.178004 5.470719 4.723044 3.423791 2.926581 19 H 6.180830 6.594173 5.895525 4.575440 3.947135 20 H 5.404188 5.394114 4.423745 3.209083 3.223159 6 7 8 9 10 6 C 0.000000 7 H 1.084445 0.000000 8 C 2.469288 2.658427 0.000000 9 C 3.745381 4.004009 1.376233 0.000000 10 H 4.536458 4.593046 2.129950 1.078864 0.000000 11 H 4.142185 4.626074 2.138884 1.080074 1.831997 12 H 2.612232 2.337448 1.083445 2.110687 2.420391 13 H 3.392257 4.290432 2.757148 2.793006 3.844440 14 H 3.857617 4.942035 4.661214 5.099726 6.154263 15 H 3.390078 4.284177 5.356298 6.276991 7.265520 16 H 2.145410 2.466910 4.613327 5.859061 6.655300 17 H 3.407756 3.526868 2.054769 2.641144 3.234872 18 B 4.018810 4.233593 1.987138 1.855371 2.378705 19 H 4.929017 4.938181 2.742473 2.374808 2.349899 20 H 4.455740 4.913330 2.707639 2.374945 3.075381 11 12 13 14 15 11 H 0.000000 12 H 3.068600 0.000000 13 H 2.232591 3.814596 0.000000 14 H 4.603515 5.544130 2.456227 0.000000 15 H 6.134855 5.872687 4.280655 2.478193 0.000000 16 H 6.138036 4.664399 4.948463 4.287756 2.479961 17 H 3.302581 2.263381 3.456754 5.256538 5.998286 18 B 2.429246 2.470164 3.173422 5.370416 6.512180 19 H 3.091359 2.868676 4.296488 6.554755 7.648208 20 H 2.415695 3.460869 2.670440 4.856232 6.367494 16 17 18 19 20 16 H 0.000000 17 H 5.317899 0.000000 18 B 6.069938 1.210009 0.000000 19 H 7.005052 1.956012 1.195888 0.000000 20 H 6.382387 1.957036 1.196257 2.092117 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9042164 1.0661247 0.9290013 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9039867421 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000121 0.000048 0.000049 Rot= 1.000000 -0.000041 0.000011 0.000025 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373238922 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17127890D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.46D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.40D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-09 5.66D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.07D-12 2.22D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.75D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000048452 0.000229136 -0.000032265 2 6 0.000030303 0.000237026 -0.000034593 3 6 0.000015275 0.000096653 0.000007269 4 6 0.000024138 -0.000239524 0.000047168 5 6 0.000033665 -0.000480200 0.000032886 6 6 0.000057909 -0.000096628 0.000005915 7 1 0.000009085 -0.000011270 0.000000587 8 6 -0.000145629 -0.001098540 -0.000008568 9 6 -0.000331808 -0.000710206 -0.000216360 10 1 0.000030671 0.000070725 -0.000012937 11 1 0.000026790 -0.000001582 -0.000009059 12 1 0.000000153 -0.000016785 0.000002612 13 1 0.000001188 -0.000027858 0.000005609 14 1 -0.000002025 0.000020642 0.000000491 15 1 0.000001698 0.000036384 -0.000004556 16 1 0.000005025 0.000038429 -0.000003940 17 1 0.000053521 0.000231232 0.000029063 18 5 -0.000011048 0.001782268 0.000069320 19 1 0.000079196 -0.000007855 0.000081453 20 1 0.000073440 -0.000052048 0.000039905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782268 RMS 0.000305278 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000089( 1) 3 C 2 -0.000082( 2) 1 -0.000399( 20) 4 C 3 -0.000032( 3) 2 -0.000504( 21) 1 0.002830( 38) 0 5 C 4 0.000121( 4) 3 -0.000268( 22) 2 0.001693( 39) 0 6 C 1 -0.000085( 5) 2 -0.000328( 23) 3 0.001189( 40) 0 7 H 6 -0.000001( 6) 1 0.000019( 24) 2 -0.000020( 41) 0 8 C 5 -0.000178( 7) 6 -0.000324( 25) 1 0.001254( 42) 0 9 C 8 -0.000485( 8) 5 0.000644( 26) 6 -0.002263( 43) 0 10 H 9 -0.000001( 9) 8 0.000004( 27) 5 0.000140( 44) 0 11 H 9 -0.000006( 10) 8 0.000056( 28) 5 -0.000002( 45) 0 12 H 8 -0.000002( 11) 5 0.000000( 29) 6 -0.000031( 46) 0 13 H 4 0.000004( 12) 5 0.000009( 30) 6 -0.000049( 47) 0 14 H 3 0.000001( 13) 4 0.000004( 31) 5 0.000037( 48) 0 15 H 2 -0.000004( 14) 1 -0.000006( 32) 6 -0.000064( 49) 0 16 H 1 -0.000002( 15) 2 0.000012( 33) 3 0.000068( 50) 0 17 H 8 0.000235( 16) 2 -0.000015( 34) 3 0.000140( 51) 0 18 B 9 0.001702( 17) 2 -0.000116( 35) 3 0.001005( 52) 0 19 H 18 -0.000006( 18) 1 0.000143( 36) 2 0.000150( 53) 0 20 H 18 0.000021( 19) 19 -0.000059( 37) 1 -0.000173( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002830218 RMS 0.000673762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt324 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.95493 # OF POINTS ALONG THE PATH = 324 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353657 -0.083030 -0.282020 2 6 0 -2.355888 -0.085001 1.108131 3 6 0 -1.146876 -0.085641 1.800223 4 6 0 0.056201 -0.100136 1.109501 5 6 0 0.070599 -0.106963 -0.289680 6 6 0 -1.148545 -0.084710 -0.974020 7 1 0 -1.150485 -0.078290 -2.058440 8 6 0 1.315911 -0.194513 -1.074424 9 6 0 2.541294 -0.604064 -0.602788 10 1 0 3.292267 -0.957156 -1.292181 11 1 0 2.662697 -0.904146 0.427636 12 1 0 1.184401 -0.131395 -2.148029 13 1 0 0.987407 -0.093033 1.661386 14 1 0 -1.143104 -0.076395 2.883585 15 1 0 -3.293212 -0.081318 1.651370 16 1 0 -3.288997 -0.077008 -0.828568 17 1 0 1.666040 1.838562 -1.128439 18 5 0 2.632656 1.252712 -0.697987 19 1 0 3.536089 1.371021 -1.472542 20 1 0 2.758284 1.508202 0.463905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390154 0.000000 3 C 2.406672 1.393092 0.000000 4 C 2.782812 2.412137 1.387336 0.000000 5 C 2.424387 2.800393 2.418760 1.399272 0.000000 6 C 1.389663 2.406872 2.774244 2.406805 1.398259 7 H 2.145533 3.388246 3.858672 3.390047 2.149507 8 C 3.755804 4.272897 3.786921 2.522956 1.474547 9 C 4.933044 5.213354 4.432361 3.059667 2.539582 10 H 5.801808 6.198694 5.479826 4.120034 3.479508 11 H 5.132412 5.130329 4.131198 2.811618 2.805176 12 H 4.000273 4.810236 4.585372 3.447508 2.166705 13 H 3.865183 3.388773 2.138807 1.082484 2.155781 14 H 3.389180 2.150153 1.083408 2.141558 3.397591 15 H 2.149597 1.083373 2.151496 3.393014 3.883756 16 H 1.083333 2.149781 3.391062 3.866135 3.402673 17 H 4.535075 4.987810 4.493563 3.370239 2.652171 18 B 5.178857 5.471482 4.724098 3.425687 2.929090 19 H 6.182291 6.595094 5.896017 4.576120 3.948825 20 H 5.405587 5.395190 4.424517 3.210109 3.224949 6 7 8 9 10 6 C 0.000000 7 H 1.084441 0.000000 8 C 2.468943 2.657990 0.000000 9 C 3.744656 4.003073 1.375403 0.000000 10 H 4.536870 4.593213 2.129559 1.078841 0.000000 11 H 4.142665 4.626334 2.138596 1.080074 1.832195 12 H 2.612108 2.337207 1.083470 2.110058 2.420218 13 H 3.392303 4.290444 2.757330 2.793242 3.844821 14 H 3.857618 4.942031 4.661174 5.099806 6.155102 15 H 3.390027 4.284155 5.356004 6.276619 7.266369 16 H 2.145402 2.466945 4.612963 5.858417 6.656022 17 H 3.412434 3.531577 2.063711 2.647414 3.238436 18 B 4.020245 4.234921 1.992482 1.861458 2.381527 19 H 4.930869 4.940421 2.745648 2.376352 2.347847 20 H 4.457388 4.915044 2.710375 2.376255 3.073592 11 12 13 14 15 11 H 0.000000 12 H 3.068640 0.000000 13 H 2.233079 3.814697 0.000000 14 H 4.604453 5.544136 2.456243 0.000000 15 H 6.135750 5.872559 4.280647 2.478173 0.000000 16 H 6.138800 4.664249 4.948511 4.287766 2.479946 17 H 3.307135 2.269861 3.460451 5.258773 6.000621 18 B 2.433098 2.473018 3.175612 5.371271 6.512682 19 H 3.090287 2.871232 4.296595 6.554823 7.649017 20 H 2.414514 3.462309 2.670939 4.856607 6.368457 16 17 18 19 20 16 H 0.000000 17 H 5.320875 0.000000 18 B 6.070517 1.209486 0.000000 19 H 7.006660 1.958083 1.195878 0.000000 20 H 6.383806 1.959004 1.196266 2.091322 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8989180 1.0658090 0.9290476 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8318102682 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000113 0.000050 0.000046 Rot= 1.000000 -0.000040 0.000010 0.000025 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373267451 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17107380D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.46D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 5.67D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.07D-12 2.23D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000038171 0.000226289 -0.000026243 2 6 0.000025610 0.000253258 -0.000027988 3 6 0.000013978 0.000089181 0.000005601 4 6 0.000019739 -0.000255300 0.000037827 5 6 0.000025532 -0.000471978 0.000025435 6 6 0.000044867 -0.000111231 0.000004869 7 1 0.000007236 -0.000012610 0.000000477 8 6 -0.000128110 -0.000983018 -0.000011913 9 6 -0.000266082 -0.000608644 -0.000200156 10 1 0.000027463 0.000064069 -0.000013022 11 1 0.000025742 -0.000001904 -0.000009518 12 1 -0.000000597 -0.000017626 0.000002110 13 1 0.000001040 -0.000030128 0.000004435 14 1 -0.000001469 0.000019507 0.000000346 15 1 0.000001572 0.000039640 -0.000003618 16 1 0.000003986 0.000038269 -0.000003091 17 1 0.000041163 0.000196413 0.000025461 18 5 -0.000005296 0.001603339 0.000081727 19 1 0.000066381 0.000002333 0.000071960 20 1 0.000059074 -0.000039860 0.000035301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603339 RMS 0.000275128 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000073( 1) 3 C 2 -0.000063( 2) 1 -0.000307( 20) 4 C 3 -0.000022( 3) 2 -0.000401( 21) 1 0.002730( 38) 0 5 C 4 0.000100( 4) 3 -0.000211( 22) 2 0.001665( 39) 0 6 C 1 -0.000074( 5) 2 -0.000267( 23) 3 0.001115( 40) 0 7 H 6 -0.000001( 6) 1 0.000015( 24) 2 -0.000022( 41) 0 8 C 5 -0.000144( 7) 6 -0.000257( 25) 1 0.001276( 42) 0 9 C 8 -0.000427( 8) 5 0.000622( 26) 6 -0.002169( 43) 0 10 H 9 -0.000000( 9) 8 0.000001( 27) 5 0.000127( 44) 0 11 H 9 -0.000007( 10) 8 0.000055( 28) 5 -0.000001( 45) 0 12 H 8 -0.000002( 11) 5 -0.000001( 29) 6 -0.000033( 46) 0 13 H 4 0.000003( 12) 5 0.000007( 30) 6 -0.000053( 47) 0 14 H 3 0.000000( 13) 4 0.000003( 31) 5 0.000035( 48) 0 15 H 2 -0.000003( 14) 1 -0.000005( 32) 6 -0.000070( 49) 0 16 H 1 -0.000002( 15) 2 0.000010( 33) 3 0.000068( 50) 0 17 H 8 0.000199( 16) 2 -0.000026( 34) 3 0.000114( 51) 0 18 B 9 0.001548( 17) 2 -0.000152( 35) 3 0.000954( 52) 0 19 H 18 -0.000005( 18) 1 0.000131( 36) 2 0.000131( 53) 0 20 H 18 0.000020( 19) 19 -0.000048( 37) 1 -0.000138( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002730102 RMS 0.000643035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt325 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 0.99472 # OF POINTS ALONG THE PATH = 325 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353566 -0.082413 -0.282084 2 6 0 -2.355824 -0.084284 1.108062 3 6 0 -1.146839 -0.085407 1.800237 4 6 0 0.056250 -0.100858 1.109593 5 6 0 0.070661 -0.108242 -0.289621 6 6 0 -1.148438 -0.085034 -0.974009 7 1 0 -1.150277 -0.078721 -2.058426 8 6 0 1.315597 -0.197061 -1.074451 9 6 0 2.540632 -0.605583 -0.603314 10 1 0 3.293223 -0.955198 -1.292684 11 1 0 2.663543 -0.904207 0.427356 12 1 0 1.184376 -0.131955 -2.147998 13 1 0 0.987439 -0.094054 1.661512 14 1 0 -1.143143 -0.075779 2.883595 15 1 0 -3.293165 -0.079969 1.651268 16 1 0 -3.288884 -0.075762 -0.828657 17 1 0 1.667226 1.844479 -1.127659 18 5 0 2.632615 1.257228 -0.697741 19 1 0 3.538193 1.371240 -1.470412 20 1 0 2.760037 1.507105 0.465180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390150 0.000000 3 C 2.406711 1.393109 0.000000 4 C 2.782861 2.412131 1.387317 0.000000 5 C 2.424377 2.800344 2.418746 1.399308 0.000000 6 C 1.389640 2.406824 2.774246 2.406849 1.398259 7 H 2.145531 3.388218 3.858670 3.390065 2.149472 8 C 3.755495 4.272636 3.786804 2.522947 1.474351 9 C 4.932552 5.213046 4.432277 3.059568 2.538997 10 H 5.802524 6.199500 5.480587 4.120537 3.479708 11 H 5.133228 5.131245 4.132099 2.812258 2.805468 12 H 4.000140 4.810116 4.585334 3.447541 2.166677 13 H 3.865231 3.388777 2.138798 1.082485 2.155830 14 H 3.389202 2.150159 1.083407 2.141555 3.397599 15 H 2.149582 1.083374 2.151496 3.392996 3.883706 16 H 1.083331 2.149781 3.391097 3.866182 3.402670 17 H 4.538136 4.990342 4.496220 3.374149 2.657903 18 B 5.179712 5.472212 4.725128 3.427611 2.931668 19 H 6.183693 6.595947 5.896481 4.576836 3.950558 20 H 5.406839 5.396096 4.425172 3.211118 3.226734 6 7 8 9 10 6 C 0.000000 7 H 1.084437 0.000000 8 C 2.468625 2.657583 0.000000 9 C 3.744012 4.002217 1.374617 0.000000 10 H 4.537300 4.593393 2.129178 1.078821 0.000000 11 H 4.143196 4.626636 2.138326 1.080077 1.832385 12 H 2.611987 2.336977 1.083495 2.109455 2.420026 13 H 3.392348 4.290455 2.757498 2.793477 3.845190 14 H 3.857619 4.942027 4.661142 5.099944 6.155975 15 H 3.389979 4.284133 5.355739 6.276352 7.267281 16 H 2.145396 2.466978 4.612632 5.857879 6.656791 17 H 3.416810 3.536007 2.072284 2.653409 3.241803 18 B 4.021736 4.236331 1.997850 1.867469 2.384363 19 H 4.932714 4.942661 2.748870 2.377985 2.346042 20 H 4.458963 4.916705 2.713126 2.377660 3.072020 11 12 13 14 15 11 H 0.000000 12 H 3.068674 0.000000 13 H 2.233566 3.814786 0.000000 14 H 4.605460 5.544135 2.456257 0.000000 15 H 6.136749 5.872435 4.280639 2.478152 0.000000 16 H 6.139648 4.664105 4.948557 4.287776 2.479933 17 H 3.311495 2.276078 3.464029 5.260772 6.002617 18 B 2.436924 2.475979 3.177836 5.372079 6.513126 19 H 3.089368 2.873878 4.296787 6.554857 7.649728 20 H 2.413538 3.463802 2.671521 4.856858 6.369212 16 17 18 19 20 16 H 0.000000 17 H 5.323510 0.000000 18 B 6.071092 1.208996 0.000000 19 H 7.008185 1.960090 1.195864 0.000000 20 H 6.385056 1.960916 1.196269 2.090574 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8935983 1.0654831 0.9290870 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7592348220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000105 0.000054 0.000044 Rot= 1.000000 -0.000039 0.000010 0.000024 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373292889 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17105553D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.46D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 3.81D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-09 5.68D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.08D-12 2.24D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.70D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000029176 0.000222153 -0.000020565 2 6 0.000021451 0.000267975 -0.000021730 3 6 0.000013023 0.000080799 0.000003897 4 6 0.000015758 -0.000269366 0.000028849 5 6 0.000018795 -0.000459809 0.000018256 6 6 0.000033291 -0.000123750 0.000003746 7 1 0.000005526 -0.000013792 0.000000361 8 6 -0.000109841 -0.000870383 -0.000014169 9 6 -0.000204006 -0.000508406 -0.000183067 10 1 0.000024651 0.000058043 -0.000012825 11 1 0.000024881 -0.000001550 -0.000009704 12 1 -0.000001050 -0.000017963 0.000001672 13 1 0.000000886 -0.000032283 0.000003352 14 1 -0.000000898 0.000018141 0.000000200 15 1 0.000001489 0.000042619 -0.000002748 16 1 0.000003081 0.000037817 -0.000002306 17 1 0.000030158 0.000164571 0.000021975 18 5 -0.000006606 0.001423826 0.000090689 19 1 0.000054500 0.000010604 0.000063109 20 1 0.000045736 -0.000029246 0.000031010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423826 RMS 0.000245654 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000056( 1) 3 C 2 -0.000047( 2) 1 -0.000224( 20) 4 C 3 -0.000015( 3) 2 -0.000312( 21) 1 0.002610( 38) 0 5 C 4 0.000078( 4) 3 -0.000164( 22) 2 0.001625( 39) 0 6 C 1 -0.000063( 5) 2 -0.000209( 23) 3 0.001037( 40) 0 7 H 6 -0.000000( 6) 1 0.000011( 24) 2 -0.000025( 41) 0 8 C 5 -0.000116( 7) 6 -0.000191( 25) 1 0.001284( 42) 0 9 C 8 -0.000376( 8) 5 0.000591( 26) 6 -0.002063( 43) 0 10 H 9 0.000000( 9) 8 -0.000001( 27) 5 0.000116( 44) 0 11 H 9 -0.000007( 10) 8 0.000053( 28) 5 -0.000001( 45) 0 12 H 8 -0.000001( 11) 5 -0.000002( 29) 6 -0.000034( 46) 0 13 H 4 0.000002( 12) 5 0.000005( 30) 6 -0.000057( 47) 0 14 H 3 0.000000( 13) 4 0.000002( 31) 5 0.000032( 48) 0 15 H 2 -0.000003( 14) 1 -0.000003( 32) 6 -0.000075( 49) 0 16 H 1 -0.000001( 15) 2 0.000007( 33) 3 0.000067( 50) 0 17 H 8 0.000166( 16) 2 -0.000035( 34) 3 0.000090( 51) 0 18 B 9 0.001390( 17) 2 -0.000199( 35) 3 0.000889( 52) 0 19 H 18 -0.000005( 18) 1 0.000121( 36) 2 0.000113( 53) 0 20 H 18 0.000020( 19) 19 -0.000037( 37) 1 -0.000106( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002610311 RMS 0.000609814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt326 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.03451 # OF POINTS ALONG THE PATH = 326 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353488 -0.081731 -0.282139 2 6 0 -2.355763 -0.083430 1.108004 3 6 0 -1.146799 -0.085170 1.800246 4 6 0 0.056293 -0.101715 1.109669 5 6 0 0.070713 -0.109646 -0.289576 6 6 0 -1.148351 -0.085435 -0.974000 7 1 0 -1.150102 -0.079248 -2.058414 8 6 0 1.315298 -0.199599 -1.074488 9 6 0 2.540070 -0.606994 -0.603855 10 1 0 3.294203 -0.953193 -1.293237 11 1 0 2.664469 -0.904252 0.427036 12 1 0 1.184337 -0.132595 -2.147977 13 1 0 0.987469 -0.095285 1.661617 14 1 0 -1.143167 -0.075137 2.883601 15 1 0 -3.293115 -0.078342 1.651184 16 1 0 -3.288789 -0.074375 -0.828730 17 1 0 1.668185 1.850046 -1.126904 18 5 0 2.632556 1.261730 -0.697438 19 1 0 3.540137 1.371758 -1.468308 20 1 0 2.761544 1.506223 0.466453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390146 0.000000 3 C 2.406749 1.393125 0.000000 4 C 2.782908 2.412126 1.387300 0.000000 5 C 2.424373 2.800304 2.418738 1.399342 0.000000 6 C 1.389618 2.406779 2.774247 2.406888 1.398263 7 H 2.145529 3.388190 3.858666 3.390080 2.149442 8 C 3.755223 4.272406 3.786702 2.522938 1.474168 9 C 4.932171 5.212846 4.432269 3.059513 2.538474 10 H 5.803290 6.200368 5.481387 4.121048 3.479913 11 H 5.134137 5.132270 4.133082 2.812941 2.805798 12 H 4.000017 4.810003 4.585293 3.447563 2.166642 13 H 3.865277 3.388780 2.138789 1.082486 2.155876 14 H 3.389223 2.150164 1.083407 2.141552 3.397609 15 H 2.149569 1.083374 2.151497 3.392981 3.883666 16 H 1.083330 2.149781 3.391129 3.866228 3.402673 17 H 4.540842 4.992524 4.498600 3.377843 2.663349 18 B 5.180540 5.472879 4.726107 3.429540 2.934291 19 H 6.185017 6.596711 5.896902 4.577582 3.952324 20 H 5.407914 5.396797 4.425684 3.212098 3.228495 6 7 8 9 10 6 C 0.000000 7 H 1.084433 0.000000 8 C 2.468339 2.657214 0.000000 9 C 3.743459 4.001453 1.373876 0.000000 10 H 4.537754 4.593596 2.128808 1.078804 0.000000 11 H 4.143786 4.626991 2.138077 1.080080 1.832566 12 H 2.611873 2.336765 1.083521 2.108881 2.419814 13 H 3.392389 4.290465 2.757649 2.793704 3.845542 14 H 3.857618 4.942021 4.661117 5.100143 6.156883 15 H 3.389933 4.284112 5.355507 6.276203 7.268269 16 H 2.145390 2.467008 4.612341 5.857461 6.657618 17 H 3.420869 3.540145 2.080462 2.659100 3.244958 18 B 4.023257 4.237803 2.003202 1.873351 2.387183 19 H 4.934539 4.944895 2.752120 2.379679 2.344468 20 H 4.460444 4.918297 2.715871 2.379138 3.070662 11 12 13 14 15 11 H 0.000000 12 H 3.068703 0.000000 13 H 2.234043 3.814859 0.000000 14 H 4.606542 5.544127 2.456269 0.000000 15 H 6.137872 5.872319 4.280630 2.478132 0.000000 16 H 6.140597 4.663974 4.948601 4.287785 2.479921 17 H 3.315640 2.282009 3.467497 5.262525 6.004244 18 B 2.440684 2.479021 3.180085 5.372814 6.513477 19 H 3.088583 2.876599 4.297064 6.554841 7.650317 20 H 2.412752 3.465336 2.672187 4.856961 6.369719 16 17 18 19 20 16 H 0.000000 17 H 5.325777 0.000000 18 B 6.071634 1.208539 0.000000 19 H 7.009607 1.962020 1.195847 0.000000 20 H 6.386104 1.962762 1.196268 2.089878 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8882883 1.0651505 0.9291209 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6868107867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000097 0.000058 0.000041 Rot= 1.000000 -0.000037 0.000009 0.000023 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373315387 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17123586D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.46D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 3.83D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-09 5.68D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.09D-12 2.24D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.68D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000021773 0.000216913 -0.000015466 2 6 0.000018069 0.000280394 -0.000016077 3 6 0.000012493 0.000071669 0.000002218 4 6 0.000012395 -0.000281114 0.000020552 5 6 0.000013520 -0.000443905 0.000011633 6 6 0.000023531 -0.000133555 0.000002589 7 1 0.000004018 -0.000014733 0.000000244 8 6 -0.000091404 -0.000762249 -0.000015476 9 6 -0.000146782 -0.000411694 -0.000165200 10 1 0.000022203 0.000052600 -0.000012340 11 1 0.000024110 -0.000000642 -0.000009612 12 1 -0.000001260 -0.000017904 0.000001290 13 1 0.000000740 -0.000034227 0.000002387 14 1 -0.000000332 0.000016573 0.000000058 15 1 0.000001467 0.000045172 -0.000001983 16 1 0.000002343 0.000037096 -0.000001612 17 1 0.000020478 0.000135824 0.000018604 18 5 -0.000014430 0.001246955 0.000096183 19 1 0.000043605 0.000017023 0.000054960 20 1 0.000033463 -0.000020193 0.000027048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246955 RMS 0.000217415 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000040( 1) 3 C 2 -0.000033( 2) 1 -0.000155( 20) 4 C 3 -0.000013( 3) 2 -0.000241( 21) 1 0.002472( 38) 0 5 C 4 0.000057( 4) 3 -0.000131( 22) 2 0.001573( 39) 0 6 C 1 -0.000050( 5) 2 -0.000156( 23) 3 0.000957( 40) 0 7 H 6 -0.000000( 6) 1 0.000008( 24) 2 -0.000026( 41) 0 8 C 5 -0.000093( 7) 6 -0.000128( 25) 1 0.001276( 42) 0 9 C 8 -0.000331( 8) 5 0.000551( 26) 6 -0.001946( 43) 0 10 H 9 0.000000( 9) 8 -0.000002( 27) 5 0.000105( 44) 0 11 H 9 -0.000007( 10) 8 0.000051( 28) 5 -0.000002( 45) 0 12 H 8 -0.000001( 11) 5 -0.000002( 29) 6 -0.000033( 46) 0 13 H 4 0.000002( 12) 5 0.000004( 30) 6 -0.000061( 47) 0 14 H 3 0.000000( 13) 4 0.000001( 31) 5 0.000029( 48) 0 15 H 2 -0.000002( 14) 1 -0.000002( 32) 6 -0.000080( 49) 0 16 H 1 -0.000001( 15) 2 0.000005( 33) 3 0.000066( 50) 0 17 H 8 0.000136( 16) 2 -0.000042( 34) 3 0.000068( 51) 0 18 B 9 0.001230( 17) 2 -0.000256( 35) 3 0.000811( 52) 0 19 H 18 -0.000005( 18) 1 0.000111( 36) 2 0.000097( 53) 0 20 H 18 0.000019( 19) 19 -0.000027( 37) 1 -0.000078( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002471819 RMS 0.000574322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt327 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03979 NET REACTION COORDINATE UP TO THIS POINT = 1.07429 # OF POINTS ALONG THE PATH = 327 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353422 -0.080974 -0.282186 2 6 0 -2.355703 -0.082420 1.107955 3 6 0 -1.146755 -0.084934 1.800252 4 6 0 0.056333 -0.102727 1.109729 5 6 0 0.070756 -0.111182 -0.289546 6 6 0 -1.148283 -0.085921 -0.973994 7 1 0 -1.149960 -0.079881 -2.058405 8 6 0 1.315020 -0.202117 -1.074534 9 6 0 2.539624 -0.608271 -0.604406 10 1 0 3.295219 -0.951126 -1.293835 11 1 0 2.665491 -0.904256 0.426678 12 1 0 1.184289 -0.133317 -2.147964 13 1 0 0.987499 -0.096762 1.661699 14 1 0 -1.143170 -0.074475 2.883602 15 1 0 -3.293060 -0.076392 1.651118 16 1 0 -3.288709 -0.072831 -0.828787 17 1 0 1.668896 1.855238 -1.126184 18 5 0 2.632448 1.266188 -0.697077 19 1 0 3.541897 1.372579 -1.466227 20 1 0 2.762761 1.505564 0.467724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390144 0.000000 3 C 2.406783 1.393139 0.000000 4 C 2.782951 2.412122 1.387285 0.000000 5 C 2.424377 2.800275 2.418734 1.399375 0.000000 6 C 1.389598 2.406738 2.774246 2.406924 1.398271 7 H 2.145525 3.388165 3.858661 3.390094 2.149416 8 C 3.754991 4.272213 3.786616 2.522930 1.473998 9 C 4.931913 5.212766 4.432342 3.059505 2.538020 10 H 5.804115 6.201305 5.482226 4.121564 3.480125 11 H 5.135150 5.133414 4.134152 2.813665 2.806170 12 H 3.999908 4.809900 4.585249 3.447576 2.166601 13 H 3.865319 3.388781 2.138779 1.082486 2.155918 14 H 3.389242 2.150168 1.083407 2.141549 3.397621 15 H 2.149559 1.083374 2.151497 3.392968 3.883638 16 H 1.083329 2.149782 3.391159 3.866270 3.402684 17 H 4.543159 4.994326 4.500686 3.381315 2.668486 18 B 5.181302 5.473440 4.727004 3.431450 2.936920 19 H 6.186239 6.597357 5.897260 4.578344 3.954104 20 H 5.408771 5.397247 4.426017 3.213025 3.230204 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.468091 2.656891 0.000000 9 C 3.743007 4.000792 1.373185 0.000000 10 H 4.538237 4.593828 2.128450 1.078790 0.000000 11 H 4.144445 4.627407 2.137851 1.080085 1.832736 12 H 2.611770 2.336577 1.083547 2.108337 2.419582 13 H 3.392426 4.290476 2.757779 2.793916 3.845867 14 H 3.857616 4.942014 4.661098 5.100403 6.157824 15 H 3.389893 4.284093 5.355314 6.276184 7.269342 16 H 2.145386 2.467034 4.612096 5.857176 6.658512 17 H 3.424581 3.543963 2.088206 2.664450 3.247879 18 B 4.024775 4.239308 2.008485 1.879043 2.389952 19 H 4.936325 4.947104 2.755371 2.381397 2.343112 20 H 4.461798 4.919792 2.718582 2.380662 3.069516 11 12 13 14 15 11 H 0.000000 12 H 3.068727 0.000000 13 H 2.234498 3.814917 0.000000 14 H 4.607701 5.544112 2.456276 0.000000 15 H 6.139132 5.872215 4.280620 2.478114 0.000000 16 H 6.141657 4.663860 4.948641 4.287794 2.479912 17 H 3.319546 2.287625 3.470864 5.264018 6.005465 18 B 2.444330 2.482107 3.182345 5.373447 6.513693 19 H 3.087904 2.879376 4.297421 6.554756 7.650751 20 H 2.412132 3.466890 2.672935 4.856880 6.369928 16 17 18 19 20 16 H 0.000000 17 H 5.327639 0.000000 18 B 6.072102 1.208117 0.000000 19 H 7.010900 1.963854 1.195828 0.000000 20 H 6.386906 1.964525 1.196263 2.089235 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8830274 1.0648170 0.9291515 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6153186749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000088 0.000063 0.000038 Rot= 1.000000 -0.000036 0.000008 0.000022 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373335142 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17162320D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.46D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 3.84D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-09 5.68D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.09D-12 2.24D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.67D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000016192 0.000210800 -0.000011158 2 6 0.000015667 0.000289649 -0.000011259 3 6 0.000012446 0.000061982 0.000000624 4 6 0.000009823 -0.000289897 0.000013234 5 6 0.000009723 -0.000424554 0.000005830 6 6 0.000015861 -0.000140015 0.000001444 7 1 0.000002764 -0.000015343 0.000000131 8 6 -0.000073378 -0.000660242 -0.000015954 9 6 -0.000095495 -0.000320730 -0.000146710 10 1 0.000020082 0.000047669 -0.000011570 11 1 0.000023336 0.000000681 -0.000009246 12 1 -0.000001284 -0.000017571 0.000000955 13 1 0.000000615 -0.000035854 0.000001563 14 1 0.000000207 0.000014837 -0.000000075 15 1 0.000001523 0.000047137 -0.000001355 16 1 0.000001793 0.000036142 -0.000001031 17 1 0.000012069 0.000110217 0.000015330 18 5 -0.000027955 0.001076011 0.000098265 19 1 0.000033739 0.000021711 0.000047556 20 1 0.000022272 -0.000012631 0.000023428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076011 RMS 0.000190944 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000024( 1) 3 C 2 -0.000024( 2) 1 -0.000100( 20) 4 C 3 -0.000015( 3) 2 -0.000190( 21) 1 0.002316( 38) 0 5 C 4 0.000037( 4) 3 -0.000112( 22) 2 0.001509( 39) 0 6 C 1 -0.000037( 5) 2 -0.000108( 23) 3 0.000876( 40) 0 7 H 6 -0.000000( 6) 1 0.000006( 24) 2 -0.000027( 41) 0 8 C 5 -0.000078( 7) 6 -0.000071( 25) 1 0.001252( 42) 0 9 C 8 -0.000294( 8) 5 0.000502( 26) 6 -0.001820( 43) 0 10 H 9 0.000001( 9) 8 -0.000003( 27) 5 0.000095( 44) 0 11 H 9 -0.000007( 10) 8 0.000049( 28) 5 -0.000004( 45) 0 12 H 8 -0.000001( 11) 5 -0.000002( 29) 6 -0.000033( 46) 0 13 H 4 0.000001( 12) 5 0.000003( 30) 6 -0.000063( 47) 0 14 H 3 0.000000( 13) 4 -0.000000( 31) 5 0.000026( 48) 0 15 H 2 -0.000002( 14) 1 -0.000001( 32) 6 -0.000083( 49) 0 16 H 1 -0.000001( 15) 2 0.000004( 33) 3 0.000064( 50) 0 17 H 8 0.000110( 16) 2 -0.000048( 34) 3 0.000048( 51) 0 18 B 9 0.001073( 17) 2 -0.000323( 35) 3 0.000724( 52) 0 19 H 18 -0.000006( 18) 1 0.000102( 36) 2 0.000081( 53) 0 20 H 18 0.000018( 19) 19 -0.000016( 37) 1 -0.000054( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002315966 RMS 0.000536817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt328 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.11408 # OF POINTS ALONG THE PATH = 328 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353365 -0.080133 -0.282223 2 6 0 -2.355643 -0.081233 1.107917 3 6 0 -1.146704 -0.084703 1.800252 4 6 0 0.056370 -0.103915 1.109769 5 6 0 0.070793 -0.112857 -0.289533 6 6 0 -1.148231 -0.086495 -0.973991 7 1 0 -1.149851 -0.080627 -2.058401 8 6 0 1.314772 -0.204601 -1.074588 9 6 0 2.539309 -0.609380 -0.604961 10 1 0 3.296282 -0.948983 -1.294471 11 1 0 2.666620 -0.904190 0.426288 12 1 0 1.184237 -0.134125 -2.147960 13 1 0 0.987529 -0.098524 1.661757 14 1 0 -1.143149 -0.073804 2.883597 15 1 0 -3.292997 -0.074082 1.651072 16 1 0 -3.288641 -0.071113 -0.828828 17 1 0 1.669331 1.860021 -1.125515 18 5 0 2.632258 1.270561 -0.696661 19 1 0 3.543441 1.373706 -1.464167 20 1 0 2.763637 1.505134 0.468988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390142 0.000000 3 C 2.406814 1.393152 0.000000 4 C 2.782989 2.412120 1.387271 0.000000 5 C 2.424390 2.800260 2.418738 1.399405 0.000000 6 C 1.389580 2.406702 2.774244 2.406953 1.398284 7 H 2.145520 3.388141 3.858656 3.390105 2.149396 8 C 3.754805 4.272059 3.786548 2.522921 1.473843 9 C 4.931787 5.212815 4.432497 3.059540 2.537637 10 H 5.805004 6.202316 5.483103 4.122080 3.480343 11 H 5.136274 5.134686 4.135309 2.814426 2.806587 12 H 3.999815 4.809810 4.585205 3.447578 2.166554 13 H 3.865355 3.388781 2.138766 1.082487 2.155956 14 H 3.389260 2.150171 1.083406 2.141546 3.397637 15 H 2.149551 1.083375 2.151498 3.392957 3.883624 16 H 1.083328 2.149784 3.391186 3.866307 3.402702 17 H 4.545044 4.995708 4.502457 3.384551 2.673282 18 B 5.181947 5.473847 4.727776 3.433304 2.939507 19 H 6.187323 6.597852 5.897529 4.579103 3.955872 20 H 5.409353 5.397389 4.426128 3.213866 3.231819 6 7 8 9 10 6 C 0.000000 7 H 1.084426 0.000000 8 C 2.467884 2.656618 0.000000 9 C 3.742665 4.000246 1.372548 0.000000 10 H 4.538754 4.594098 2.128107 1.078778 0.000000 11 H 4.145177 4.627892 2.137650 1.080091 1.832892 12 H 2.611680 2.336418 1.083574 2.107826 2.419333 13 H 3.392460 4.290488 2.757885 2.794102 3.846155 14 H 3.857613 4.942007 4.661085 5.100724 6.158794 15 H 3.389857 4.284075 5.355165 6.276306 7.270507 16 H 2.145382 2.467055 4.611900 5.857034 6.659482 17 H 3.427906 3.547418 2.095465 2.669416 3.250542 18 B 4.026240 4.240801 2.013629 1.884470 2.392630 19 H 4.938041 4.949261 2.758585 2.383096 2.341958 20 H 4.462979 4.921150 2.721219 2.382197 3.068581 11 12 13 14 15 11 H 0.000000 12 H 3.068747 0.000000 13 H 2.234912 3.814958 0.000000 14 H 4.608932 5.544089 2.456276 0.000000 15 H 6.140538 5.872126 4.280609 2.478097 0.000000 16 H 6.142839 4.663766 4.948676 4.287802 2.479905 17 H 3.323183 2.292887 3.474139 5.265236 6.006237 18 B 2.447803 2.485191 3.184598 5.373943 6.513721 19 H 3.087304 2.882182 4.297854 6.554576 7.650993 20 H 2.411655 3.468442 2.673756 4.856579 6.369777 16 17 18 19 20 16 H 0.000000 17 H 5.329051 0.000000 18 B 6.072446 1.207729 0.000000 19 H 7.012026 1.965573 1.195809 0.000000 20 H 6.387406 1.966188 1.196254 2.088650 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8778646 1.0644908 0.9291829 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5458185598 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000079 0.000069 0.000035 Rot= 1.000000 -0.000034 0.000007 0.000021 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373352392 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17222100D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 3.85D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-09 5.68D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.10D-12 2.24D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.69D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000012550 0.000204083 -0.000007801 2 6 0.000014366 0.000294878 -0.000007451 3 6 0.000012892 0.000051944 -0.000000831 4 6 0.000008145 -0.000295079 0.000007135 5 6 0.000007362 -0.000402131 0.000001061 6 6 0.000010435 -0.000142561 0.000000355 7 1 0.000001802 -0.000015537 0.000000025 8 6 -0.000056307 -0.000565972 -0.000015692 9 6 -0.000051038 -0.000237669 -0.000127811 10 1 0.000018248 0.000043166 -0.000010542 11 1 0.000022487 0.000002270 -0.000008619 12 1 -0.000001176 -0.000017085 0.000000661 13 1 0.000000517 -0.000037054 0.000000894 14 1 0.000000698 0.000012976 -0.000000191 15 1 0.000001667 0.000048355 -0.000000888 16 1 0.000001445 0.000035001 -0.000000579 17 1 0.000004866 0.000087745 0.000012125 18 5 -0.000046082 0.000914287 0.000097065 19 1 0.000024949 0.000024830 0.000040928 20 1 0.000012174 -0.000006446 0.000020156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914287 RMS 0.000166728 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000009( 1) 3 C 2 -0.000018( 2) 1 -0.000062( 20) 4 C 3 -0.000021( 3) 2 -0.000160( 21) 1 0.002145( 38) 0 5 C 4 0.000018( 4) 3 -0.000109( 22) 2 0.001433( 39) 0 6 C 1 -0.000023( 5) 2 -0.000068( 23) 3 0.000797( 40) 0 7 H 6 -0.000000( 6) 1 0.000004( 24) 2 -0.000028( 41) 0 8 C 5 -0.000069( 7) 6 -0.000020( 25) 1 0.001210( 42) 0 9 C 8 -0.000265( 8) 5 0.000444( 26) 6 -0.001688( 43) 0 10 H 9 0.000001( 9) 8 -0.000002( 27) 5 0.000086( 44) 0 11 H 9 -0.000007( 10) 8 0.000046( 28) 5 -0.000007( 45) 0 12 H 8 -0.000000( 11) 5 -0.000002( 29) 6 -0.000032( 46) 0 13 H 4 0.000001( 12) 5 0.000001( 30) 6 -0.000066( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 0.000023( 48) 0 15 H 2 -0.000002( 14) 1 0.000000( 32) 6 -0.000086( 49) 0 16 H 1 -0.000001( 15) 2 0.000002( 33) 3 0.000062( 50) 0 17 H 8 0.000087( 16) 2 -0.000051( 34) 3 0.000030( 51) 0 18 B 9 0.000922( 17) 2 -0.000395( 35) 3 0.000628( 52) 0 19 H 18 -0.000006( 18) 1 0.000095( 36) 2 0.000067( 53) 0 20 H 18 0.000017( 19) 19 -0.000006( 37) 1 -0.000033( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002144753 RMS 0.000497675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt329 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.15386 # OF POINTS ALONG THE PATH = 329 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353313 -0.079199 -0.282252 2 6 0 -2.355576 -0.079855 1.107888 3 6 0 -1.146642 -0.084485 1.800246 4 6 0 0.056407 -0.105295 1.109790 5 6 0 0.070827 -0.114670 -0.289538 6 6 0 -1.148190 -0.087157 -0.973994 7 1 0 -1.149771 -0.081480 -2.058401 8 6 0 1.314559 -0.207037 -1.074649 9 6 0 2.539139 -0.610293 -0.605510 10 1 0 3.297400 -0.946757 -1.295131 11 1 0 2.667866 -0.904024 0.425878 12 1 0 1.184187 -0.135029 -2.147964 13 1 0 0.987562 -0.100599 1.661792 14 1 0 -1.143100 -0.073139 2.883587 15 1 0 -3.292921 -0.071385 1.651042 16 1 0 -3.288580 -0.069207 -0.828854 17 1 0 1.669460 1.864353 -1.124926 18 5 0 2.631943 1.274796 -0.696195 19 1 0 3.544734 1.375133 -1.462131 20 1 0 2.764106 1.504941 0.470236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390142 0.000000 3 C 2.406840 1.393163 0.000000 4 C 2.783022 2.412118 1.387260 0.000000 5 C 2.424411 2.800258 2.418748 1.399433 0.000000 6 C 1.389565 2.406672 2.774242 2.406977 1.398299 7 H 2.145513 3.388121 3.858650 3.390113 2.149381 8 C 3.754667 4.271948 3.786497 2.522910 1.473703 9 C 4.931800 5.212997 4.432733 3.059614 2.537330 10 H 5.805957 6.203399 5.484012 4.122589 3.480569 11 H 5.137511 5.136084 4.136545 2.815213 2.807046 12 H 3.999738 4.809734 4.585159 3.447569 2.166502 13 H 3.865386 3.388777 2.138751 1.082487 2.155989 14 H 3.389275 2.150174 1.083406 2.141543 3.397656 15 H 2.149547 1.083375 2.151498 3.392948 3.883623 16 H 1.083327 2.149786 3.391209 3.866339 3.402726 17 H 4.546448 4.996631 4.503891 3.387537 2.677691 18 B 5.182415 5.474043 4.728379 3.435057 2.941989 19 H 6.188227 6.598155 5.897678 4.579833 3.957589 20 H 5.409594 5.397159 4.425963 3.214580 3.233287 6 7 8 9 10 6 C 0.000000 7 H 1.084424 0.000000 8 C 2.467719 2.656399 0.000000 9 C 3.742439 3.999824 1.371970 0.000000 10 H 4.539308 4.594411 2.127782 1.078770 0.000000 11 H 4.145985 4.628452 2.137477 1.080097 1.833033 12 H 2.611605 2.336289 1.083599 2.107353 2.419070 13 H 3.392489 4.290501 2.757964 2.794251 3.846392 14 H 3.857609 4.942000 4.661078 5.101100 6.159784 15 H 3.389828 4.284060 5.355060 6.276574 7.271763 16 H 2.145380 2.467071 4.611757 5.857044 6.660529 17 H 3.430791 3.550451 2.102175 2.673950 3.252922 18 B 4.027591 4.242222 2.018553 1.889549 2.395173 19 H 4.939646 4.951326 2.761717 2.384730 2.340990 20 H 4.463926 4.922313 2.723734 2.383706 3.067857 11 12 13 14 15 11 H 0.000000 12 H 3.068765 0.000000 13 H 2.235262 3.814982 0.000000 14 H 4.610224 5.544060 2.456269 0.000000 15 H 6.142092 5.872052 4.280595 2.478083 0.000000 16 H 6.144145 4.663692 4.948705 4.287809 2.479901 17 H 3.326517 2.297744 3.477329 5.266169 6.006521 18 B 2.451039 2.488219 3.186817 5.374264 6.513504 19 H 3.086751 2.884985 4.298350 6.554277 7.650999 20 H 2.411294 3.469960 2.674635 4.856012 6.369197 16 17 18 19 20 16 H 0.000000 17 H 5.329959 0.000000 18 B 6.072604 1.207378 0.000000 19 H 7.012940 1.967155 1.195790 0.000000 20 H 6.387533 1.967732 1.196243 2.088127 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8728585 1.0641829 0.9292204 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4796603327 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000070 0.000076 0.000032 Rot= 1.000000 -0.000032 0.000006 0.000019 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373367408 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17302448D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 3.87D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-09 5.67D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.11D-12 2.24D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.70D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000010808 0.000197037 -0.000005469 2 6 0.000014170 0.000295344 -0.000004737 3 6 0.000013773 0.000041768 -0.000002098 4 6 0.000007374 -0.000296142 0.000002409 5 6 0.000006323 -0.000377114 -0.000002537 6 6 0.000007249 -0.000140790 -0.000000633 7 1 0.000001147 -0.000015248 -0.000000068 8 6 -0.000040663 -0.000480946 -0.000014760 9 6 -0.000014015 -0.000164434 -0.000108791 10 1 0.000016664 0.000039008 -0.000009299 11 1 0.000021521 0.000003975 -0.000007754 12 1 -0.000000985 -0.000016568 0.000000405 13 1 0.000000448 -0.000037731 0.000000387 14 1 0.000001121 0.000011035 -0.000000288 15 1 0.000001899 0.000048691 -0.000000592 16 1 0.000001297 0.000033726 -0.000000263 17 1 -0.000001184 0.000068357 0.000008952 18 5 -0.000067402 0.000764955 0.000092798 19 1 0.000017279 0.000026568 0.000035104 20 1 0.000003177 -0.000001490 0.000017233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764955 RMS 0.000145150 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000004( 1) 3 C 2 -0.000016( 2) 1 -0.000040( 20) 4 C 3 -0.000032( 3) 2 -0.000152( 21) 1 0.001961( 38) 0 5 C 4 0.000000( 4) 3 -0.000120( 22) 2 0.001345( 39) 0 6 C 1 -0.000010( 5) 2 -0.000035( 23) 3 0.000720( 40) 0 7 H 6 -0.000000( 6) 1 0.000002( 24) 2 -0.000027( 41) 0 8 C 5 -0.000067( 7) 6 0.000022( 25) 1 0.001150( 42) 0 9 C 8 -0.000243( 8) 5 0.000379( 26) 6 -0.001551( 43) 0 10 H 9 0.000001( 9) 8 -0.000002( 27) 5 0.000078( 44) 0 11 H 9 -0.000007( 10) 8 0.000044( 28) 5 -0.000010( 45) 0 12 H 8 -0.000000( 11) 5 -0.000001( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 0.000001( 30) 6 -0.000067( 47) 0 14 H 3 -0.000000( 13) 4 -0.000002( 31) 5 0.000020( 48) 0 15 H 2 -0.000002( 14) 1 0.000001( 32) 6 -0.000086( 49) 0 16 H 1 -0.000001( 15) 2 0.000002( 33) 3 0.000060( 50) 0 17 H 8 0.000067( 16) 2 -0.000053( 34) 3 0.000014( 51) 0 18 B 9 0.000780( 17) 2 -0.000470( 35) 3 0.000527( 52) 0 19 H 18 -0.000007( 18) 1 0.000088( 36) 2 0.000054( 53) 0 20 H 18 0.000016( 19) 19 0.000004( 37) 1 -0.000014( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001961216 RMS 0.000457505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt330 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.19363 # OF POINTS ALONG THE PATH = 330 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353257 -0.078165 -0.282275 2 6 0 -2.355498 -0.078285 1.107866 3 6 0 -1.146566 -0.084290 1.800234 4 6 0 0.056448 -0.106873 1.109792 5 6 0 0.070865 -0.116613 -0.289559 6 6 0 -1.148154 -0.087896 -0.974002 7 1 0 -1.149710 -0.082426 -2.058408 8 6 0 1.314391 -0.209407 -1.074714 9 6 0 2.539126 -0.610982 -0.606039 10 1 0 3.298578 -0.944451 -1.295793 11 1 0 2.669228 -0.903725 0.425464 12 1 0 1.184143 -0.136040 -2.147978 13 1 0 0.987599 -0.103008 1.661806 14 1 0 -1.143021 -0.072500 2.883569 15 1 0 -3.292825 -0.068296 1.651027 16 1 0 -3.288516 -0.067101 -0.828868 17 1 0 1.669252 1.868186 -1.124453 18 5 0 2.631456 1.278836 -0.695691 19 1 0 3.545738 1.376842 -1.460121 20 1 0 2.764097 1.504993 0.471453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390144 0.000000 3 C 2.406862 1.393171 0.000000 4 C 2.783048 2.412117 1.387250 0.000000 5 C 2.424438 2.800269 2.418763 1.399459 0.000000 6 C 1.389552 2.406647 2.774238 2.406995 1.398319 7 H 2.145505 3.388103 3.858644 3.390119 2.149372 8 C 3.754575 4.271878 3.786462 2.522895 1.473580 9 C 4.931950 5.213308 4.433044 3.059720 2.537099 10 H 5.806971 6.204547 5.484940 4.123079 3.480798 11 H 5.138853 5.137597 4.137844 2.816007 2.807543 12 H 3.999675 4.809669 4.585113 3.447551 2.166446 13 H 3.865410 3.388770 2.138732 1.082486 2.156018 14 H 3.389288 2.150176 1.083405 2.141540 3.397676 15 H 2.149545 1.083376 2.151499 3.392942 3.883634 16 H 1.083326 2.149788 3.391228 3.866364 3.402756 17 H 4.547321 4.997061 4.504973 3.390257 2.681664 18 B 5.182637 5.473967 4.728763 3.436659 2.944291 19 H 6.188902 6.598223 5.897672 4.580503 3.959213 20 H 5.409418 5.396485 4.425467 3.215113 3.234539 6 7 8 9 10 6 C 0.000000 7 H 1.084421 0.000000 8 C 2.467598 2.656233 0.000000 9 C 3.742332 3.999532 1.371457 0.000000 10 H 4.539897 4.594773 2.127478 1.078763 0.000000 11 H 4.146865 4.629087 2.137334 1.080103 1.833157 12 H 2.611542 2.336187 1.083624 2.106923 2.418798 13 H 3.392515 4.290514 2.758017 2.794350 3.846562 14 H 3.857605 4.941992 4.661075 5.101522 6.160776 15 H 3.389804 4.284046 5.354999 6.276982 7.273100 16 H 2.145378 2.467083 4.611665 5.857207 6.661650 17 H 3.433172 3.552986 2.108267 2.678005 3.254994 18 B 4.028755 4.243495 2.023162 1.894195 2.397536 19 H 4.941093 4.953246 2.764712 2.386246 2.340191 20 H 4.464565 4.923208 2.726067 2.385152 3.067345 11 12 13 14 15 11 H 0.000000 12 H 3.068781 0.000000 13 H 2.235524 3.814993 0.000000 14 H 4.611557 5.544023 2.456252 0.000000 15 H 6.143779 5.871990 4.280578 2.478071 0.000000 16 H 6.145568 4.663635 4.948728 4.287817 2.479899 17 H 3.329517 2.302142 3.480445 5.266819 6.006285 18 B 2.453973 2.491129 3.188973 5.374373 6.512984 19 H 3.086209 2.887748 4.298891 6.553830 7.650726 20 H 2.411024 3.471406 2.675547 4.855137 6.368119 16 17 18 19 20 16 H 0.000000 17 H 5.330308 0.000000 18 B 6.072508 1.207065 0.000000 19 H 7.013593 1.968576 1.195772 0.000000 20 H 6.387209 1.969139 1.196230 2.087669 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8680735 1.0639066 0.9292710 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4184078029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000060 0.000083 0.000028 Rot= 1.000000 -0.000030 0.000006 0.000017 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373380482 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17401752D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 3.88D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 5.66D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.11D-12 2.23D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 345 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000010753 0.000189916 -0.000004128 2 6 0.000014934 0.000290622 -0.000003087 3 6 0.000014950 0.000031652 -0.000003137 4 6 0.000007407 -0.000292823 -0.000000907 5 6 0.000006409 -0.000350108 -0.000004929 6 6 0.000006110 -0.000134596 -0.000001474 7 1 0.000000787 -0.000014449 -0.000000145 8 6 -0.000026822 -0.000406382 -0.000013220 9 6 0.000015362 -0.000102474 -0.000090009 10 1 0.000015298 0.000035121 -0.000007904 11 1 0.000020431 0.000005666 -0.000006691 12 1 -0.000000749 -0.000016126 0.000000186 13 1 0.000000403 -0.000037824 0.000000037 14 1 0.000001460 0.000009059 -0.000000359 15 1 0.000002200 0.000048069 -0.000000457 16 1 0.000001327 0.000032368 -0.000000075 17 1 -0.000006120 0.000051960 0.000005767 18 5 -0.000090197 0.000630810 0.000085785 19 1 0.000010773 0.000027130 0.000030107 20 1 -0.000004716 0.000002407 0.000014639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630810 RMS 0.000126436 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000016( 1) 3 C 2 -0.000017( 2) 1 -0.000034( 20) 4 C 3 -0.000045( 3) 2 -0.000162( 21) 1 0.001770( 38) 0 5 C 4 -0.000015( 4) 3 -0.000143( 22) 2 0.001248( 39) 0 6 C 1 0.000002( 5) 2 -0.000011( 23) 3 0.000648( 40) 0 7 H 6 0.000000( 6) 1 0.000002( 24) 2 -0.000026( 41) 0 8 C 5 -0.000070( 7) 6 0.000056( 25) 1 0.001073( 42) 0 9 C 8 -0.000229( 8) 5 0.000310( 26) 6 -0.001412( 43) 0 10 H 9 0.000000( 9) 8 -0.000000( 27) 5 0.000070( 44) 0 11 H 9 -0.000007( 10) 8 0.000041( 28) 5 -0.000013( 45) 0 12 H 8 0.000000( 11) 5 -0.000001( 29) 6 -0.000030( 46) 0 13 H 4 0.000000( 12) 5 0.000000( 30) 6 -0.000067( 47) 0 14 H 3 -0.000000( 13) 4 -0.000003( 31) 5 0.000016( 48) 0 15 H 2 -0.000002( 14) 1 0.000001( 32) 6 -0.000085( 49) 0 16 H 1 -0.000001( 15) 2 0.000001( 33) 3 0.000057( 50) 0 17 H 8 0.000050( 16) 2 -0.000053( 34) 3 -0.000001( 51) 0 18 B 9 0.000651( 17) 2 -0.000544( 35) 3 0.000424( 52) 0 19 H 18 -0.000008( 18) 1 0.000083( 36) 2 0.000042( 53) 0 20 H 18 0.000014( 19) 19 0.000013( 37) 1 0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001769749 RMS 0.000417212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt331 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03977 NET REACTION COORDINATE UP TO THIS POINT = 1.23341 # OF POINTS ALONG THE PATH = 331 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353190 -0.077024 -0.282296 2 6 0 -2.355403 -0.076535 1.107848 3 6 0 -1.146471 -0.084127 1.800215 4 6 0 0.056498 -0.108644 1.109777 5 6 0 0.070911 -0.118667 -0.289594 6 6 0 -1.148114 -0.088689 -0.974016 7 1 0 -1.149657 -0.083432 -2.058422 8 6 0 1.314273 -0.211693 -1.074780 9 6 0 2.539271 -0.611432 -0.606530 10 1 0 3.299816 -0.942083 -1.296429 11 1 0 2.670701 -0.903266 0.425069 12 1 0 1.184112 -0.137176 -2.147998 13 1 0 0.987644 -0.105747 1.661804 14 1 0 -1.142909 -0.071913 2.883544 15 1 0 -3.292704 -0.064845 1.651019 16 1 0 -3.288442 -0.064794 -0.828876 17 1 0 1.668688 1.871477 -1.124148 18 5 0 2.630754 1.282623 -0.695165 19 1 0 3.546426 1.378802 -1.458139 20 1 0 2.763539 1.505297 0.472617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390146 0.000000 3 C 2.406880 1.393177 0.000000 4 C 2.783068 2.412116 1.387242 0.000000 5 C 2.424470 2.800288 2.418783 1.399481 0.000000 6 C 1.389540 2.406627 2.774235 2.407007 1.398340 7 H 2.145497 3.388087 3.858638 3.390122 2.149367 8 C 3.754524 4.271844 3.786440 2.522876 1.473473 9 C 4.932230 5.213735 4.433415 3.059847 2.536941 10 H 5.808035 6.205741 5.485870 4.123537 3.481029 11 H 5.140284 5.139201 4.139181 2.816789 2.808068 12 H 3.999621 4.809612 4.585064 3.447524 2.166385 13 H 3.865427 3.388758 2.138709 1.082485 2.156042 14 H 3.389300 2.150176 1.083404 2.141536 3.397697 15 H 2.149545 1.083377 2.151499 3.392937 3.883655 16 H 1.083325 2.149791 3.391243 3.866384 3.402789 17 H 4.547623 4.996985 4.505708 3.392706 2.685153 18 B 5.182548 5.473566 4.728886 3.438056 2.946337 19 H 6.189306 6.598021 5.897484 4.581079 3.960697 20 H 5.408748 5.395301 4.424587 3.215408 3.235502 6 7 8 9 10 6 C 0.000000 7 H 1.084420 0.000000 8 C 2.467516 2.656116 0.000000 9 C 3.742341 3.999370 1.371010 0.000000 10 H 4.540519 4.595185 2.127200 1.078759 0.000000 11 H 4.147809 4.629793 2.137221 1.080109 1.833262 12 H 2.611486 2.336105 1.083647 2.106538 2.418522 13 H 3.392536 4.290528 2.758043 2.794387 3.846653 14 H 3.857600 4.941984 4.661074 5.101975 6.161752 15 H 3.389785 4.284034 5.354977 6.277517 7.274498 16 H 2.145376 2.467090 4.611619 5.857515 6.662836 17 H 3.434991 3.554940 2.113681 2.681545 3.256744 18 B 4.029652 4.244535 2.027365 1.898333 2.399683 19 H 4.942328 4.954963 2.767516 2.387599 2.339545 20 H 4.464815 4.923750 2.728161 2.386502 3.067048 11 12 13 14 15 11 H 0.000000 12 H 3.068796 0.000000 13 H 2.235672 3.814994 0.000000 14 H 4.612902 5.543979 2.456227 0.000000 15 H 6.145576 5.871937 4.280558 2.478061 0.000000 16 H 6.147096 4.663588 4.948745 4.287823 2.479899 17 H 3.332161 2.306029 3.483498 5.267204 6.005523 18 B 2.456548 2.493858 3.191032 5.374241 6.512113 19 H 3.085644 2.890437 4.299452 6.553217 7.650143 20 H 2.410820 3.472741 2.676459 4.853916 6.366480 16 17 18 19 20 16 H 0.000000 17 H 5.330053 0.000000 18 B 6.072091 1.206792 0.000000 19 H 7.013940 1.969817 1.195757 0.000000 20 H 6.386356 1.970392 1.196215 2.087278 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8635718 1.0636761 0.9293424 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3636409425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000049 0.000089 0.000025 Rot= 1.000000 -0.000028 0.000005 0.000016 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373391911 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17516995D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 3.88D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 5.65D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.12D-12 2.22D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000012004 0.000182914 -0.000003635 2 6 0.000016369 0.000280759 -0.000002352 3 6 0.000016209 0.000021768 -0.000003911 4 6 0.000008032 -0.000285246 -0.000002900 5 6 0.000007343 -0.000321842 -0.000006192 6 6 0.000006643 -0.000124284 -0.000002125 7 1 0.000000681 -0.000013166 -0.000000202 8 6 -0.000015031 -0.000342972 -0.000011161 9 6 0.000037350 -0.000052487 -0.000071870 10 1 0.000014115 0.000031455 -0.000006428 11 1 0.000019239 0.000007240 -0.000005482 12 1 -0.000000498 -0.000015840 0.000000010 13 1 0.000000373 -0.000037328 -0.000000170 14 1 0.000001703 0.000007093 -0.000000400 15 1 0.000002535 0.000046500 -0.000000455 16 1 0.000001499 0.000030976 0.000000004 17 1 -0.000009966 0.000038397 0.000002532 18 5 -0.000112548 0.000513900 0.000076465 19 1 0.000005459 0.000026732 0.000025944 20 1 -0.000011510 0.000005429 0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513900 RMS 0.000110602 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000025( 1) 3 C 2 -0.000021( 2) 1 -0.000040( 20) 4 C 3 -0.000060( 3) 2 -0.000186( 21) 1 0.001576( 38) 0 5 C 4 -0.000028( 4) 3 -0.000174( 22) 2 0.001144( 39) 0 6 C 1 0.000013( 5) 2 0.000006( 23) 3 0.000583( 40) 0 7 H 6 0.000000( 6) 1 0.000001( 24) 2 -0.000023( 41) 0 8 C 5 -0.000078( 7) 6 0.000081( 25) 1 0.000981( 42) 0 9 C 8 -0.000219( 8) 5 0.000241( 26) 6 -0.001277( 43) 0 10 H 9 0.000000( 9) 8 0.000001( 27) 5 0.000063( 44) 0 11 H 9 -0.000006( 10) 8 0.000037( 28) 5 -0.000016( 45) 0 12 H 8 0.000000( 11) 5 -0.000000( 29) 6 -0.000030( 46) 0 13 H 4 -0.000000( 12) 5 -0.000000( 30) 6 -0.000066( 47) 0 14 H 3 -0.000000( 13) 4 -0.000003( 31) 5 0.000013( 48) 0 15 H 2 -0.000002( 14) 1 0.000002( 32) 6 -0.000082( 49) 0 16 H 1 -0.000001( 15) 2 0.000001( 33) 3 0.000055( 50) 0 17 H 8 0.000036( 16) 2 -0.000052( 34) 3 -0.000015( 51) 0 18 B 9 0.000537( 17) 2 -0.000610( 35) 3 0.000322( 52) 0 19 H 18 -0.000009( 18) 1 0.000080( 36) 2 0.000031( 53) 0 20 H 18 0.000013( 19) 19 0.000021( 37) 1 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001576095 RMS 0.000377949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt332 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03977 NET REACTION COORDINATE UP TO THIS POINT = 1.27318 # OF POINTS ALONG THE PATH = 332 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353102 -0.075778 -0.282319 2 6 0 -2.355283 -0.074633 1.107829 3 6 0 -1.146356 -0.084010 1.800189 4 6 0 0.056562 -0.110588 1.109750 5 6 0 0.070971 -0.120800 -0.289638 6 6 0 -1.148059 -0.089506 -0.974036 7 1 0 -1.149596 -0.084450 -2.058442 8 6 0 1.314208 -0.213887 -1.074842 9 6 0 2.539570 -0.611641 -0.606964 10 1 0 3.301108 -0.939682 -1.297010 11 1 0 2.672267 -0.902624 0.424718 12 1 0 1.184095 -0.138457 -2.148023 13 1 0 0.987700 -0.108793 1.661791 14 1 0 -1.142767 -0.071408 2.883514 15 1 0 -3.292553 -0.061094 1.651012 16 1 0 -3.288345 -0.062290 -0.828884 17 1 0 1.667762 1.874200 -1.124075 18 5 0 2.629803 1.286110 -0.694642 19 1 0 3.546788 1.380962 -1.456185 20 1 0 2.762377 1.505855 0.473704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390150 0.000000 3 C 2.406895 1.393181 0.000000 4 C 2.783083 2.412113 1.387236 0.000000 5 C 2.424503 2.800313 2.418804 1.399499 0.000000 6 C 1.389529 2.406611 2.774231 2.407015 1.398362 7 H 2.145487 3.388074 3.858632 3.390124 2.149365 8 C 3.754508 4.271839 3.786429 2.522853 1.473380 9 C 4.932625 5.214257 4.433828 3.059982 2.536849 10 H 5.809133 6.206957 5.486780 4.123951 3.481257 11 H 5.141781 5.140862 4.140523 2.817535 2.808611 12 H 3.999568 4.809557 4.585013 3.447491 2.166322 13 H 3.865439 3.388742 2.138682 1.082484 2.156064 14 H 3.389311 2.150177 1.083404 2.141533 3.397718 15 H 2.149547 1.083378 2.151498 3.392932 3.883682 16 H 1.083325 2.149794 3.391255 3.866398 3.402824 17 H 4.547342 4.996423 4.506126 3.394897 2.688132 18 B 5.182094 5.472806 4.728719 3.439210 2.948058 19 H 6.189407 6.597527 5.897094 4.581530 3.961997 20 H 5.407519 5.393561 4.423282 3.215413 3.236103 6 7 8 9 10 6 C 0.000000 7 H 1.084418 0.000000 8 C 2.467467 2.656041 0.000000 9 C 3.742456 3.999333 1.370632 0.000000 10 H 4.541167 4.595646 2.126948 1.078756 0.000000 11 H 4.148803 4.630565 2.137139 1.080114 1.833347 12 H 2.611433 2.336034 1.083668 2.106201 2.418249 13 H 3.392555 4.290543 2.758045 2.794353 3.846653 14 H 3.857596 4.941977 4.661073 5.102440 6.162687 15 H 3.389770 4.284024 5.354986 6.278154 7.275928 16 H 2.145375 2.467093 4.611612 5.857954 6.664071 17 H 3.436205 3.556242 2.118379 2.684559 3.258167 18 B 4.030214 4.245261 2.031092 1.901918 2.401593 19 H 4.943312 4.956427 2.770086 2.388751 2.339035 20 H 4.464598 4.923856 2.729963 2.387735 3.066971 11 12 13 14 15 11 H 0.000000 12 H 3.068811 0.000000 13 H 2.235684 3.814988 0.000000 14 H 4.614226 5.543929 2.456195 0.000000 15 H 6.147443 5.871885 4.280533 2.478053 0.000000 16 H 6.148705 4.663544 4.948756 4.287829 2.479900 17 H 3.334447 2.309370 3.486516 5.267374 6.004265 18 B 2.458724 2.496354 3.192966 5.373856 6.510864 19 H 3.085020 2.893024 4.300009 6.552426 7.649234 20 H 2.410662 3.473930 2.677334 4.852328 6.364241 16 17 18 19 20 16 H 0.000000 17 H 5.329177 0.000000 18 B 6.071299 1.206559 0.000000 19 H 7.013951 1.970867 1.195745 0.000000 20 H 6.384907 1.971486 1.196200 2.086953 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8594025 1.0635034 0.9294417 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3166614974 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000037 0.000094 0.000021 Rot= 1.000000 -0.000025 0.000005 0.000014 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373401977 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17643882D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 3.89D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 5.64D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 2.21D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.74D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000014045 0.000176138 -0.000003749 2 6 0.000018100 0.000266361 -0.000002281 3 6 0.000017315 0.000012258 -0.000004401 4 6 0.000008973 -0.000273987 -0.000003761 5 6 0.000008818 -0.000293149 -0.000006491 6 6 0.000008354 -0.000110599 -0.000002559 7 1 0.000000766 -0.000011485 -0.000000255 8 6 -0.000005398 -0.000290680 -0.000008695 9 6 0.000052660 -0.000014232 -0.000054781 10 1 0.000013072 0.000027991 -0.000004937 11 1 0.000017989 0.000008635 -0.000004199 12 1 -0.000000252 -0.000015749 -0.000000118 13 1 0.000000340 -0.000036304 -0.000000262 14 1 0.000001844 0.000005174 -0.000000413 15 1 0.000002847 0.000044099 -0.000000540 16 1 0.000001751 0.000029586 -0.000000007 17 1 -0.000012745 0.000027439 -0.000000774 18 5 -0.000132567 0.000415156 0.000065393 19 1 0.000001324 0.000025589 0.000022598 20 1 -0.000017237 0.000007760 0.000010232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415156 RMS 0.000097450 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000032( 1) 3 C 2 -0.000027( 2) 1 -0.000054( 20) 4 C 3 -0.000074( 3) 2 -0.000217( 21) 1 0.001387( 38) 0 5 C 4 -0.000037( 4) 3 -0.000207( 22) 2 0.001037( 39) 0 6 C 1 0.000022( 5) 2 0.000016( 23) 3 0.000524( 40) 0 7 H 6 0.000000( 6) 1 0.000002( 24) 2 -0.000020( 41) 0 8 C 5 -0.000087( 7) 6 0.000097( 25) 1 0.000880( 42) 0 9 C 8 -0.000213( 8) 5 0.000175( 26) 6 -0.001147( 43) 0 10 H 9 0.000000( 9) 8 0.000003( 27) 5 0.000056( 44) 0 11 H 9 -0.000006( 10) 8 0.000034( 28) 5 -0.000018( 45) 0 12 H 8 0.000000( 11) 5 0.000000( 29) 6 -0.000029( 46) 0 13 H 4 -0.000000( 12) 5 -0.000000( 30) 6 -0.000064( 47) 0 14 H 3 -0.000000( 13) 4 -0.000004( 31) 5 0.000009( 48) 0 15 H 2 -0.000003( 14) 1 0.000002( 32) 6 -0.000078( 49) 0 16 H 1 -0.000001( 15) 2 0.000002( 33) 3 0.000052( 50) 0 17 H 8 0.000025( 16) 2 -0.000048( 34) 3 -0.000027( 51) 0 18 B 9 0.000440( 17) 2 -0.000665( 35) 3 0.000226( 52) 0 19 H 18 -0.000009( 18) 1 0.000077( 36) 2 0.000020( 53) 0 20 H 18 0.000012( 19) 19 0.000028( 37) 1 0.000024( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001386736 RMS 0.000340912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt333 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03977 NET REACTION COORDINATE UP TO THIS POINT = 1.31296 # OF POINTS ALONG THE PATH = 333 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352986 -0.074429 -0.282346 2 6 0 -2.355135 -0.072623 1.107806 3 6 0 -1.146218 -0.083950 1.800158 4 6 0 0.056642 -0.112674 1.109715 5 6 0 0.071051 -0.122975 -0.289687 6 6 0 -1.147980 -0.090308 -0.974062 7 1 0 -1.149513 -0.085425 -2.058467 8 6 0 1.314197 -0.215984 -1.074895 9 6 0 2.540009 -0.611625 -0.607324 10 1 0 3.302443 -0.937287 -1.297505 11 1 0 2.673909 -0.901784 0.424439 12 1 0 1.184095 -0.139906 -2.148050 13 1 0 0.987767 -0.112101 1.661776 14 1 0 -1.142599 -0.071014 2.883478 15 1 0 -3.292370 -0.057131 1.651000 16 1 0 -3.288216 -0.059603 -0.828897 17 1 0 1.666498 1.876351 -1.124308 18 5 0 2.628586 1.289273 -0.694147 19 1 0 3.546840 1.383259 -1.454256 20 1 0 2.760573 1.506671 0.474687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390155 0.000000 3 C 2.406908 1.393183 0.000000 4 C 2.783093 2.412110 1.387231 0.000000 5 C 2.424535 2.800339 2.418826 1.399514 0.000000 6 C 1.389519 2.406597 2.774228 2.407020 1.398383 7 H 2.145477 3.388063 3.858627 3.390123 2.149366 8 C 3.754518 4.271853 3.786424 2.522823 1.473300 9 C 4.933112 5.214847 4.434262 3.060113 2.536814 10 H 5.810245 6.208168 5.487649 4.124309 3.481479 11 H 5.143319 5.142546 4.141838 2.818224 2.809161 12 H 3.999510 4.809499 4.584958 3.447452 2.166257 13 H 3.865445 3.388721 2.138652 1.082481 2.156083 14 H 3.389321 2.150176 1.083403 2.141529 3.397738 15 H 2.149551 1.083378 2.151496 3.392927 3.883710 16 H 1.083324 2.149798 3.391265 3.866407 3.402857 17 H 4.546504 4.995434 4.506291 3.396869 2.690604 18 B 5.181247 5.471679 4.728261 3.440098 2.949409 19 H 6.189199 6.596747 5.896500 4.581840 3.963089 20 H 5.405688 5.391241 4.421535 3.215087 3.236285 6 7 8 9 10 6 C 0.000000 7 H 1.084417 0.000000 8 C 2.467444 2.655999 0.000000 9 C 3.742664 3.999410 1.370317 0.000000 10 H 4.541834 4.596156 2.126724 1.078755 0.000000 11 H 4.149835 4.631395 2.137086 1.080118 1.833414 12 H 2.611376 2.335963 1.083687 2.105910 2.417983 13 H 3.392571 4.290558 2.758027 2.794243 3.846558 14 H 3.857592 4.941971 4.661070 5.102897 6.163558 15 H 3.389758 4.284014 5.355016 6.278864 7.277356 16 H 2.145373 2.467095 4.611635 5.858500 6.665336 17 H 3.436802 3.556844 2.122363 2.687066 3.259275 18 B 4.030390 4.245609 2.034302 1.904940 2.403267 19 H 4.944019 4.957605 2.772398 2.389679 2.338639 20 H 4.463856 4.923456 2.731438 2.388844 3.067119 11 12 13 14 15 11 H 0.000000 12 H 3.068827 0.000000 13 H 2.235549 3.814983 0.000000 14 H 4.615494 5.543873 2.456156 0.000000 15 H 6.149339 5.871829 4.280503 2.478046 0.000000 16 H 6.150370 4.663494 4.948761 4.287835 2.479901 17 H 3.336395 2.312153 3.489540 5.267410 6.002588 18 B 2.460491 2.498587 3.194763 5.373232 6.509242 19 H 3.084303 2.895505 4.300537 6.551465 7.648015 20 H 2.410538 3.474946 2.678143 4.850373 6.361392 16 17 18 19 20 16 H 0.000000 17 H 5.327699 0.000000 18 B 6.070104 1.206364 0.000000 19 H 7.013624 1.971724 1.195738 0.000000 20 H 6.382820 1.972423 1.196184 2.086689 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8555918 1.0633966 0.9295738 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2782108199 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000026 0.000097 0.000017 Rot= 1.000000 -0.000022 0.000004 0.000011 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373410929 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17777352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.12D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.89D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-09 5.62D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.14D-12 2.20D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000016402 0.000169611 -0.000004236 2 6 0.000019755 0.000248490 -0.000002617 3 6 0.000018057 0.000003230 -0.000004605 4 6 0.000009912 -0.000259982 -0.000003736 5 6 0.000010447 -0.000264852 -0.000006014 6 6 0.000010691 -0.000094629 -0.000002759 7 1 0.000000974 -0.000009534 -0.000000273 8 6 0.000002133 -0.000248708 -0.000006001 9 6 0.000062338 0.000013447 -0.000039067 10 1 0.000012150 0.000024725 -0.000003508 11 1 0.000016728 0.000009824 -0.000002898 12 1 -0.000000028 -0.000015851 -0.000000191 13 1 0.000000287 -0.000034867 -0.000000269 14 1 0.000001884 0.000003340 -0.000000409 15 1 0.000003093 0.000041064 -0.000000667 16 1 0.000002042 0.000028223 -0.000000066 17 1 -0.000014493 0.000018778 -0.000004139 18 5 -0.000148766 0.000334207 0.000053174 19 1 -0.000001661 0.000023909 0.000019990 20 1 -0.000021945 0.000009576 0.000008290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334207 RMS 0.000086621 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000037( 1) 3 C 2 -0.000033( 2) 1 -0.000073( 20) 4 C 3 -0.000086( 3) 2 -0.000248( 21) 1 0.001208( 38) 0 5 C 4 -0.000043( 4) 3 -0.000237( 22) 2 0.000932( 39) 0 6 C 1 0.000029( 5) 2 0.000019( 23) 3 0.000474( 40) 0 7 H 6 0.000000( 6) 1 0.000002( 24) 2 -0.000017( 41) 0 8 C 5 -0.000096( 7) 6 0.000104( 25) 1 0.000774( 42) 0 9 C 8 -0.000209( 8) 5 0.000116( 26) 6 -0.001026( 43) 0 10 H 9 -0.000000( 9) 8 0.000005( 27) 5 0.000050( 44) 0 11 H 9 -0.000005( 10) 8 0.000031( 28) 5 -0.000021( 45) 0 12 H 8 0.000000( 11) 5 0.000001( 29) 6 -0.000030( 46) 0 13 H 4 -0.000000( 12) 5 -0.000000( 30) 6 -0.000062( 47) 0 14 H 3 -0.000000( 13) 4 -0.000004( 31) 5 0.000006( 48) 0 15 H 2 -0.000003( 14) 1 0.000002( 32) 6 -0.000073( 49) 0 16 H 1 -0.000002( 15) 2 0.000002( 33) 3 0.000050( 50) 0 17 H 8 0.000017( 16) 2 -0.000043( 34) 3 -0.000039( 51) 0 18 B 9 0.000359( 17) 2 -0.000705( 35) 3 0.000137( 52) 0 19 H 18 -0.000010( 18) 1 0.000076( 36) 2 0.000011( 53) 0 20 H 18 0.000011( 19) 19 0.000034( 37) 1 0.000032( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001207851 RMS 0.000307048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt334 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03977 NET REACTION COORDINATE UP TO THIS POINT = 1.35273 # OF POINTS ALONG THE PATH = 334 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352837 -0.072983 -0.282382 2 6 0 -2.354958 -0.070551 1.107776 3 6 0 -1.146061 -0.083960 1.800124 4 6 0 0.056738 -0.114866 1.109679 5 6 0 0.071154 -0.125155 -0.289734 6 6 0 -1.147871 -0.091055 -0.974092 7 1 0 -1.149397 -0.086302 -2.058497 8 6 0 1.314237 -0.217993 -1.074932 9 6 0 2.540567 -0.611412 -0.607595 10 1 0 3.303807 -0.934938 -1.297889 11 1 0 2.675604 -0.900739 0.424256 12 1 0 1.184113 -0.141545 -2.148075 13 1 0 0.987844 -0.115619 1.661767 14 1 0 -1.142412 -0.070760 2.883440 15 1 0 -3.292155 -0.053059 1.650975 16 1 0 -3.288049 -0.056752 -0.828921 17 1 0 1.664941 1.877957 -1.124923 18 5 0 2.627107 1.292108 -0.693711 19 1 0 3.546629 1.385623 -1.452340 20 1 0 2.758119 1.507746 0.475543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390161 0.000000 3 C 2.406919 1.393183 0.000000 4 C 2.783099 2.412104 1.387226 0.000000 5 C 2.424563 2.800363 2.418846 1.399525 0.000000 6 C 1.389508 2.406585 2.774226 2.407021 1.398403 7 H 2.145467 3.388054 3.858623 3.390120 2.149366 8 C 3.754543 4.271878 3.786421 2.522789 1.473231 9 C 4.933667 5.215476 4.434698 3.060228 2.536825 10 H 5.811355 6.209349 5.488459 4.124604 3.481691 11 H 5.144874 5.144217 4.143098 2.818840 2.809710 12 H 3.999441 4.809431 4.584900 3.447412 2.166190 13 H 3.865447 3.388696 2.138620 1.082478 2.156100 14 H 3.389330 2.150175 1.083402 2.141526 3.397754 15 H 2.149555 1.083379 2.151493 3.392920 3.883735 16 H 1.083324 2.149801 3.391273 3.866413 3.402888 17 H 4.545171 4.994118 4.506301 3.398692 2.692611 18 B 5.180010 5.470207 4.727533 3.440724 2.950377 19 H 6.188703 6.595709 5.895723 4.582003 3.963967 20 H 5.403242 5.388348 4.419351 3.214413 3.236015 6 7 8 9 10 6 C 0.000000 7 H 1.084416 0.000000 8 C 2.467439 2.655980 0.000000 9 C 3.742949 3.999586 1.370062 0.000000 10 H 4.542513 4.596709 2.126526 1.078754 0.000000 11 H 4.150894 4.632278 2.137061 1.080121 1.833464 12 H 2.611309 2.335882 1.083703 2.105664 2.417725 13 H 3.392585 4.290573 2.757995 2.794059 3.846367 14 H 3.857589 4.941966 4.661064 5.103329 6.164348 15 H 3.389746 4.284005 5.355056 6.279614 7.278752 16 H 2.145370 2.467096 4.611676 5.859129 6.666612 17 H 3.436811 3.556736 2.125676 2.689108 3.260089 18 B 4.030162 4.245542 2.036998 1.907430 2.404722 19 H 4.944455 4.958493 2.774455 2.390377 2.338338 20 H 4.462551 4.922501 2.732571 2.389842 3.067498 11 12 13 14 15 11 H 0.000000 12 H 3.068845 0.000000 13 H 2.235259 3.814982 0.000000 14 H 4.616676 5.543814 2.456112 0.000000 15 H 6.151223 5.871762 4.280470 2.478039 0.000000 16 H 6.152066 4.663431 4.948763 4.287841 2.479903 17 H 3.338045 2.314395 3.492627 5.267419 6.000603 18 B 2.461865 2.500553 3.196428 5.372401 6.507280 19 H 3.083464 2.897892 4.301020 6.550355 7.646525 20 H 2.410443 3.475777 2.678864 4.848071 6.357953 16 17 18 19 20 16 H 0.000000 17 H 5.325676 0.000000 18 B 6.068506 1.206203 0.000000 19 H 7.012983 1.972396 1.195737 0.000000 20 H 6.380080 1.973217 1.196168 2.086480 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8521405 1.0633571 0.9297404 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2483375129 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000016 0.000099 0.000013 Rot= 1.000000 -0.000019 0.000004 0.000009 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373418973 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17912306D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.13D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.89D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 5.60D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.15D-12 2.18D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.79D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000018633 0.000163298 -0.000004861 2 6 0.000021005 0.000228458 -0.000003142 3 6 0.000018243 -0.000005227 -0.000004522 4 6 0.000010650 -0.000244339 -0.000003085 5 6 0.000011987 -0.000237686 -0.000005033 6 6 0.000013180 -0.000077575 -0.000002727 7 1 0.000001240 -0.000007461 -0.000000268 8 6 0.000007729 -0.000215693 -0.000003221 9 6 0.000067584 0.000032329 -0.000024985 10 1 0.000011303 0.000021679 -0.000002174 11 1 0.000015502 0.000010815 -0.000001646 12 1 0.000000165 -0.000016105 -0.000000195 13 1 0.000000227 -0.000033162 -0.000000201 14 1 0.000001834 0.000001618 -0.000000368 15 1 0.000003236 0.000037639 -0.000000791 16 1 0.000002329 0.000026902 -0.000000145 17 1 -0.000015293 0.000012071 -0.000007517 18 5 -0.000160229 0.000269549 0.000040418 19 1 -0.000003615 0.000021877 0.000018034 20 1 -0.000025709 0.000011012 0.000006430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269549 RMS 0.000077692 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000040( 1) 3 C 2 -0.000038( 2) 1 -0.000093( 20) 4 C 3 -0.000096( 3) 2 -0.000275( 21) 1 0.001044( 38) 0 5 C 4 -0.000046( 4) 3 -0.000260( 22) 2 0.000832( 39) 0 6 C 1 0.000033( 5) 2 0.000019( 23) 3 0.000430( 40) 0 7 H 6 0.000000( 6) 1 0.000003( 24) 2 -0.000013( 41) 0 8 C 5 -0.000103( 7) 6 0.000106( 25) 1 0.000670( 42) 0 9 C 8 -0.000205( 8) 5 0.000066( 26) 6 -0.000916( 43) 0 10 H 9 -0.000000( 9) 8 0.000006( 27) 5 0.000044( 44) 0 11 H 9 -0.000004( 10) 8 0.000028( 28) 5 -0.000023( 45) 0 12 H 8 0.000000( 11) 5 0.000001( 29) 6 -0.000030( 46) 0 13 H 4 -0.000000( 12) 5 -0.000000( 30) 6 -0.000059( 47) 0 14 H 3 -0.000000( 13) 4 -0.000004( 31) 5 0.000003( 48) 0 15 H 2 -0.000003( 14) 1 0.000002( 32) 6 -0.000067( 49) 0 16 H 1 -0.000002( 15) 2 0.000003( 33) 3 0.000048( 50) 0 17 H 8 0.000010( 16) 2 -0.000036( 34) 3 -0.000049( 51) 0 18 B 9 0.000294( 17) 2 -0.000727( 35) 3 0.000059( 52) 0 19 H 18 -0.000010( 18) 1 0.000075( 36) 2 0.000002( 53) 0 20 H 18 0.000009( 19) 19 0.000039( 37) 1 0.000039( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001044245 RMS 0.000276835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt335 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.39250 # OF POINTS ALONG THE PATH = 335 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352653 -0.071451 -0.282426 2 6 0 -2.354755 -0.068466 1.107737 3 6 0 -1.145888 -0.084049 1.800090 4 6 0 0.056850 -0.117127 1.109648 5 6 0 0.071280 -0.127304 -0.289774 6 6 0 -1.147727 -0.091714 -0.974123 7 1 0 -1.149238 -0.087031 -2.058528 8 6 0 1.314322 -0.219925 -1.074951 9 6 0 2.541221 -0.611034 -0.607768 10 1 0 3.305186 -0.932675 -1.298142 11 1 0 2.677334 -0.899486 0.424189 12 1 0 1.184146 -0.143393 -2.148094 13 1 0 0.987927 -0.119291 1.661771 14 1 0 -1.142216 -0.070669 2.883402 15 1 0 -3.291914 -0.048973 1.650936 16 1 0 -3.287841 -0.053759 -0.828960 17 1 0 1.663158 1.879063 -1.125989 18 5 0 2.625388 1.294635 -0.693359 19 1 0 3.546221 1.387986 -1.450423 20 1 0 2.755029 1.509079 0.476250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390168 0.000000 3 C 2.406930 1.393181 0.000000 4 C 2.783102 2.412096 1.387221 0.000000 5 C 2.424588 2.800383 2.418864 1.399533 0.000000 6 C 1.389497 2.406574 2.774224 2.407022 1.398421 7 H 2.145457 3.388045 3.858620 3.390117 2.149367 8 C 3.754576 4.271907 3.786417 2.522751 1.473171 9 C 4.934268 5.216121 4.435117 3.060320 2.536872 10 H 5.812446 6.210479 5.489196 4.124834 3.481892 11 H 5.146427 5.145848 4.144281 2.819375 2.810253 12 H 3.999355 4.809352 4.584837 3.447371 2.166121 13 H 3.865445 3.388667 2.138584 1.082474 2.156116 14 H 3.389340 2.150173 1.083402 2.141523 3.397768 15 H 2.149559 1.083380 2.151488 3.392912 3.883756 16 H 1.083324 2.149805 3.391280 3.866416 3.402915 17 H 4.543439 4.992597 4.506272 3.400452 2.694223 18 B 5.178412 5.468439 4.726583 3.441119 2.950976 19 H 6.187963 6.594464 5.894795 4.582034 3.964647 20 H 5.400192 5.384915 4.416759 3.213395 3.235282 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 C 2.467446 2.655977 0.000000 9 C 3.743294 3.999847 1.369857 0.000000 10 H 4.543197 4.597303 2.126351 1.078755 0.000000 11 H 4.151971 4.633208 2.137059 1.080123 1.833500 12 H 2.611227 2.335782 1.083716 2.105456 2.417478 13 H 3.392598 4.290588 2.757953 2.793804 3.846084 14 H 3.857587 4.941962 4.661053 5.103721 6.165042 15 H 3.389734 4.283996 5.355099 6.280375 7.280090 16 H 2.145367 2.467097 4.611727 5.859816 6.667881 17 H 3.436292 3.555943 2.128390 2.690749 3.260638 18 B 4.029540 4.245055 2.039216 1.909446 2.405992 19 H 4.944646 4.959113 2.776280 2.390851 2.338108 20 H 4.460676 4.920972 2.733371 2.390750 3.068110 11 12 13 14 15 11 H 0.000000 12 H 3.068864 0.000000 13 H 2.234817 3.814991 0.000000 14 H 4.617751 5.543753 2.456065 0.000000 15 H 6.153064 5.871682 4.280432 2.478033 0.000000 16 H 6.153775 4.663348 4.948761 4.287847 2.479904 17 H 3.339452 2.316135 3.495850 5.267523 5.998447 18 B 2.462881 2.502271 3.197985 5.371417 6.505034 19 H 3.082477 2.900218 4.301454 6.549134 7.644826 20 H 2.410381 3.476423 2.679496 4.845462 6.353969 16 17 18 19 20 16 H 0.000000 17 H 5.323197 0.000000 18 B 6.066534 1.206073 0.000000 19 H 7.012079 1.972902 1.195740 0.000000 20 H 6.376701 1.973889 1.196152 2.086317 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8490278 1.0633809 0.9299398 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2264512027 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= 0.000007 0.000098 0.000009 Rot= 1.000000 -0.000015 0.000005 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373426273 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18044301D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.89D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 5.59D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.17D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.81D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 346 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000020451 0.000157150 -0.000005455 2 6 0.000021688 0.000207556 -0.000003668 3 6 0.000017840 -0.000013035 -0.000004195 4 6 0.000011020 -0.000228107 -0.000002025 5 6 0.000013254 -0.000212225 -0.000003711 6 6 0.000015486 -0.000060535 -0.000002488 7 1 0.000001513 -0.000005397 -0.000000248 8 6 0.000011669 -0.000189992 -0.000000485 9 6 0.000069559 0.000044404 -0.000012651 10 1 0.000010511 0.000018877 -0.000000968 11 1 0.000014341 0.000011632 -0.000000498 12 1 0.000000320 -0.000016450 -0.000000136 13 1 0.000000139 -0.000031327 -0.000000092 14 1 0.000001704 0.000000033 -0.000000314 15 1 0.000003264 0.000034060 -0.000000894 16 1 0.000002572 0.000025630 -0.000000232 17 1 -0.000015261 0.000006959 -0.000010822 18 5 -0.000166776 0.000218947 0.000027664 19 1 -0.000004681 0.000019654 0.000016603 20 1 -0.000028614 0.000012167 0.000004616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228107 RMS 0.000070265 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000040( 1) 3 C 2 -0.000042( 2) 1 -0.000112( 20) 4 C 3 -0.000101( 3) 2 -0.000294( 21) 1 0.000899( 38) 0 5 C 4 -0.000046( 4) 3 -0.000274( 22) 2 0.000741( 39) 0 6 C 1 0.000036( 5) 2 0.000015( 23) 3 0.000393( 40) 0 7 H 6 0.000000( 6) 1 0.000003( 24) 2 -0.000010( 41) 0 8 C 5 -0.000108( 7) 6 0.000101( 25) 1 0.000570( 42) 0 9 C 8 -0.000201( 8) 5 0.000027( 26) 6 -0.000819( 43) 0 10 H 9 -0.000000( 9) 8 0.000008( 27) 5 0.000038( 44) 0 11 H 9 -0.000003( 10) 8 0.000025( 28) 5 -0.000024( 45) 0 12 H 8 0.000000( 11) 5 0.000001( 29) 6 -0.000031( 46) 0 13 H 4 -0.000000( 12) 5 0.000000( 30) 6 -0.000055( 47) 0 14 H 3 -0.000000( 13) 4 -0.000003( 31) 5 0.000000( 48) 0 15 H 2 -0.000003( 14) 1 0.000002( 32) 6 -0.000060( 49) 0 16 H 1 -0.000002( 15) 2 0.000003( 33) 3 0.000045( 50) 0 17 H 8 0.000005( 16) 2 -0.000028( 34) 3 -0.000057( 51) 0 18 B 9 0.000243( 17) 2 -0.000732( 35) 3 -0.000008( 52) 0 19 H 18 -0.000010( 18) 1 0.000076( 36) 2 -0.000006( 53) 0 20 H 18 0.000008( 19) 19 0.000042( 37) 1 0.000045( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000898584 RMS 0.000250247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt336 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.43228 # OF POINTS ALONG THE PATH = 336 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352435 -0.069840 -0.282480 2 6 0 -2.354530 -0.066407 1.107689 3 6 0 -1.145706 -0.084223 1.800056 4 6 0 0.056973 -0.119427 1.109626 5 6 0 0.071430 -0.129396 -0.289803 6 6 0 -1.147548 -0.092261 -0.974154 7 1 0 -1.149033 -0.087577 -2.058558 8 6 0 1.314446 -0.221797 -1.074945 9 6 0 2.541948 -0.610526 -0.607838 10 1 0 3.306566 -0.930526 -1.298254 11 1 0 2.679083 -0.898028 0.424249 12 1 0 1.184192 -0.145461 -2.148103 13 1 0 0.988013 -0.123072 1.661795 14 1 0 -1.142019 -0.070757 2.883367 15 1 0 -3.291652 -0.044956 1.650879 16 1 0 -3.287592 -0.050645 -0.829016 17 1 0 1.661227 1.879729 -1.127566 18 5 0 2.623468 1.296889 -0.693115 19 1 0 3.545693 1.390285 -1.448490 20 1 0 2.751340 1.510671 0.476792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390175 0.000000 3 C 2.406940 1.393178 0.000000 4 C 2.783103 2.412087 1.387217 0.000000 5 C 2.424608 2.800399 2.418878 1.399539 0.000000 6 C 1.389485 2.406563 2.774223 2.407021 1.398436 7 H 2.145447 3.388037 3.858618 3.390111 2.149366 8 C 3.754612 4.271934 3.786411 2.522710 1.473117 9 C 4.934895 5.216761 4.435510 3.060386 2.536946 10 H 5.813508 6.211543 5.489852 4.124999 3.482081 11 H 5.147965 5.147421 4.145376 2.819827 2.810787 12 H 3.999250 4.809260 4.584773 3.447332 2.166051 13 H 3.865441 3.388634 2.138547 1.082470 2.156131 14 H 3.389350 2.150171 1.083401 2.141520 3.397779 15 H 2.149563 1.083380 2.151483 3.392903 3.883773 16 H 1.083323 2.149809 3.391287 3.866417 3.402937 17 H 4.541417 4.991003 4.506324 3.402246 2.695531 18 B 5.176503 5.466437 4.725468 3.441325 2.951246 19 H 6.187040 6.593074 5.893764 4.581959 3.965160 20 H 5.396575 5.380995 4.413806 3.212057 3.234100 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 C 2.467459 2.655982 0.000000 9 C 3.743684 4.000176 1.369694 0.000000 10 H 4.543882 4.597933 2.126195 1.078756 0.000000 11 H 4.153060 4.634182 2.137079 1.080124 1.833523 12 H 2.611130 2.335660 1.083726 2.105280 2.417239 13 H 3.392610 4.290601 2.757907 2.793485 3.845719 14 H 3.857585 4.941959 4.661037 5.104065 6.165636 15 H 3.389722 4.283988 5.355140 6.281127 7.281352 16 H 2.145364 2.467098 4.611782 5.860540 6.669130 17 H 3.435331 3.554519 2.130596 2.692054 3.260952 18 B 4.028559 4.244167 2.041015 1.911059 2.407112 19 H 4.944638 4.959508 2.777915 2.391117 2.337930 20 H 4.458247 4.918873 2.733861 2.391598 3.068958 11 12 13 14 15 11 H 0.000000 12 H 3.068885 0.000000 13 H 2.234233 3.815012 0.000000 14 H 4.618708 5.543693 2.456016 0.000000 15 H 6.154838 5.871587 4.280392 2.478026 0.000000 16 H 6.155481 4.663243 4.948756 4.287852 2.479904 17 H 3.340673 2.317424 3.499281 5.267843 5.996263 18 B 2.463586 2.503773 3.199469 5.370342 6.502576 19 H 3.081322 2.902527 4.301842 6.547845 7.642989 20 H 2.410356 3.476895 2.680050 4.842599 6.349504 16 17 18 19 20 16 H 0.000000 17 H 5.320365 0.000000 18 B 6.064236 1.205968 0.000000 19 H 7.010978 1.973261 1.195747 0.000000 20 H 6.372719 1.974465 1.196134 2.086193 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8462198 1.0634593 0.9301676 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2115205702 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000001 0.000096 0.000005 Rot= 1.000000 -0.000012 0.000005 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373432957 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18169966D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.47D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.90D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-09 5.58D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.16D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.82D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000021732 0.000151130 -0.000005932 2 6 0.000021755 0.000186865 -0.000004105 3 6 0.000016881 -0.000020120 -0.000003680 4 6 0.000010969 -0.000212119 -0.000000724 5 6 0.000014161 -0.000188842 -0.000002206 6 6 0.000017412 -0.000044366 -0.000002079 7 1 0.000001764 -0.000003447 -0.000000214 8 6 0.000014272 -0.000169991 0.000002113 9 6 0.000069272 0.000051529 -0.000002084 10 1 0.000009761 0.000016335 0.000000091 11 1 0.000013265 0.000012299 0.000000512 12 1 0.000000438 -0.000016818 -0.000000019 13 1 0.000000023 -0.000029476 0.000000041 14 1 0.000001513 -0.000001398 -0.000000253 15 1 0.000003185 0.000030523 -0.000000964 16 1 0.000002758 0.000024411 -0.000000312 17 1 -0.000014548 0.000003109 -0.000013947 18 5 -0.000168820 0.000179904 0.000015359 19 1 -0.000005044 0.000017373 0.000015568 20 1 -0.000030749 0.000013098 0.000002835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212119 RMS 0.000064018 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000039( 1) 3 C 2 -0.000046( 2) 1 -0.000127( 20) 4 C 3 -0.000102( 3) 2 -0.000304( 21) 1 0.000772( 38) 0 5 C 4 -0.000044( 4) 3 -0.000279( 22) 2 0.000658( 39) 0 6 C 1 0.000036( 5) 2 0.000008( 23) 3 0.000361( 40) 0 7 H 6 0.000000( 6) 1 0.000004( 24) 2 -0.000006( 41) 0 8 C 5 -0.000109( 7) 6 0.000093( 25) 1 0.000479( 42) 0 9 C 8 -0.000195( 8) 5 -0.000002( 26) 6 -0.000734( 43) 0 10 H 9 -0.000001( 9) 8 0.000009( 27) 5 0.000033( 44) 0 11 H 9 -0.000003( 10) 8 0.000022( 28) 5 -0.000025( 45) 0 12 H 8 0.000000( 11) 5 0.000002( 29) 6 -0.000031( 46) 0 13 H 4 -0.000000( 12) 5 0.000000( 30) 6 -0.000052( 47) 0 14 H 3 -0.000000( 13) 4 -0.000003( 31) 5 -0.000002( 48) 0 15 H 2 -0.000003( 14) 1 0.000002( 32) 6 -0.000054( 49) 0 16 H 1 -0.000002( 15) 2 0.000003( 33) 3 0.000043( 50) 0 17 H 8 0.000001( 16) 2 -0.000019( 34) 3 -0.000064( 51) 0 18 B 9 0.000204( 17) 2 -0.000721( 35) 3 -0.000064( 52) 0 19 H 18 -0.000010( 18) 1 0.000076( 36) 2 -0.000014( 53) 0 20 H 18 0.000007( 19) 19 0.000044( 37) 1 0.000049( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000771526 RMS 0.000226934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt337 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.47206 # OF POINTS ALONG THE PATH = 337 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352188 -0.068163 -0.282543 2 6 0 -2.354290 -0.064405 1.107632 3 6 0 -1.145522 -0.084488 1.800027 4 6 0 0.057103 -0.121742 1.109617 5 6 0 0.071600 -0.131412 -0.289817 6 6 0 -1.147336 -0.092677 -0.974182 7 1 0 -1.148782 -0.087919 -2.058586 8 6 0 1.314601 -0.223624 -1.074912 9 6 0 2.542729 -0.609918 -0.607805 10 1 0 3.307934 -0.928514 -1.298221 11 1 0 2.680841 -0.896371 0.424444 12 1 0 1.184247 -0.147752 -2.148099 13 1 0 0.988096 -0.126922 1.661845 14 1 0 -1.141832 -0.071035 2.883337 15 1 0 -3.291377 -0.041068 1.650803 16 1 0 -3.287305 -0.047432 -0.829089 17 1 0 1.659224 1.880019 -1.129692 18 5 0 2.621390 1.298907 -0.692995 19 1 0 3.545120 1.392471 -1.446527 20 1 0 2.747103 1.512518 0.477157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390182 0.000000 3 C 2.406950 1.393174 0.000000 4 C 2.783103 2.412075 1.387213 0.000000 5 C 2.424624 2.800410 2.418891 1.399542 0.000000 6 C 1.389472 2.406551 2.774222 2.407019 1.398450 7 H 2.145438 3.388029 3.858616 3.390105 2.149364 8 C 3.754645 4.271957 3.786402 2.522668 1.473068 9 C 4.935534 5.217384 4.435868 3.060423 2.537038 10 H 5.814532 6.212535 5.490427 4.125102 3.482256 11 H 5.149479 5.148928 4.146376 2.820198 2.811311 12 H 3.999126 4.809156 4.584706 3.447296 2.165979 13 H 3.865435 3.388598 2.138508 1.082464 2.156146 14 H 3.389361 2.150169 1.083400 2.141518 3.397789 15 H 2.149567 1.083380 2.151476 3.392891 3.883785 16 H 1.083323 2.149813 3.391292 3.866416 3.402957 17 H 4.539218 4.989458 4.506567 3.404166 2.696626 18 B 5.174343 5.464272 4.724253 3.441399 2.951236 19 H 6.185997 6.591605 5.892678 4.581810 3.965544 20 H 5.392444 5.376652 4.410549 3.210437 3.232502 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 C 2.467474 2.655990 0.000000 9 C 3.744108 4.000562 1.369565 0.000000 10 H 4.544563 4.598594 2.126055 1.078757 0.000000 11 H 4.154157 4.635196 2.137117 1.080124 1.833536 12 H 2.611014 2.335512 1.083734 2.105131 2.417007 13 H 3.392622 4.290614 2.757861 2.793113 3.845282 14 H 3.857584 4.941957 4.661018 5.104357 6.166127 15 H 3.389709 4.283979 5.355174 6.281854 7.282528 16 H 2.145360 2.467100 4.611834 5.861284 6.670350 17 H 3.434020 3.552537 2.132388 2.693090 3.261058 18 B 4.027266 4.242914 2.042464 1.912344 2.408120 19 H 4.944484 4.959727 2.779403 2.391194 2.337782 20 H 4.455299 4.916229 2.734076 2.392414 3.070038 11 12 13 14 15 11 H 0.000000 12 H 3.068909 0.000000 13 H 2.233517 3.815047 0.000000 14 H 4.619542 5.543635 2.455964 0.000000 15 H 6.156533 5.871479 4.280348 2.478020 0.000000 16 H 6.157176 4.663114 4.948750 4.287858 2.479904 17 H 3.341763 2.318321 3.502985 5.268485 5.994179 18 B 2.464031 2.505101 3.200924 5.369240 6.499981 19 H 3.079985 2.904860 4.302198 6.546533 7.641086 20 H 2.410376 3.477209 2.680551 4.839541 6.344629 16 17 18 19 20 16 H 0.000000 17 H 5.317291 0.000000 18 B 6.061669 1.205885 0.000000 19 H 7.009750 1.973498 1.195760 0.000000 20 H 6.368187 1.974969 1.196114 2.086098 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8436782 1.0635813 0.9304174 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2023013029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395861/Gau-917628.chk" B after Tr= -0.000007 0.000092 0.000001 Rot= 1.000000 -0.000009 0.000006 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -336.373439125 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18287108D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440657. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.48D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.90D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-09 5.56D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.17D-12 2.15D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.83D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 347 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000022536 0.000145235 -0.000006302 2 6 0.000021257 0.000167172 -0.000004505 3 6 0.000015407 -0.000026414 -0.000003020 4 6 0.000010548 -0.000196933 0.000000594 5 6 0.000014609 -0.000167745 -0.000000649 6 6 0.000018938 -0.000029659 -0.000001513 7 1 0.000001981 -0.000001679 -0.000000098 8 6 0.000015804 -0.000154235 0.000004473 9 6 0.000067477 0.000055276 0.000006759 10 1 0.000009081 0.000014048 0.000000979 11 1 0.000012290 0.000012814 0.000001401 12 1 0.000000531 -0.000017160 0.000000199 13 1 -0.000000088 -0.000027684 0.000000206 14 1 0.000001282 -0.000002661 -0.000000148 15 1 0.000003015 0.000027169 -0.000000993 16 1 0.000002915 0.000023248 -0.000000357 17 1 -0.000013298 0.000000198 -0.000016765 18 5 -0.000167178 0.000150023 0.000003834 19 1 -0.000004900 0.000015147 0.000014807 20 1 -0.000032206 0.000013840 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196933 RMS 0.000058709 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000036( 1) 3 C 2 -0.000047( 2) 1 -0.000139( 20) 4 C 3 -0.000100( 3) 2 -0.000305( 21) 1 0.000662( 38) 0 5 C 4 -0.000040( 4) 3 -0.000275( 22) 2 0.000586( 39) 0 6 C 1 0.000035( 5) 2 0.000001( 23) 3 0.000334( 40) 0 7 H 6 0.000000( 6) 1 0.000004( 24) 2 -0.000003( 41) 0 8 C 5 -0.000107( 7) 6 0.000081( 25) 1 0.000398( 42) 0 9 C 8 -0.000188( 8) 5 -0.000022( 26) 6 -0.000660( 43) 0 10 H 9 -0.000001( 9) 8 0.000010( 27) 5 0.000029( 44) 0 11 H 9 -0.000002( 10) 8 0.000020( 28) 5 -0.000026( 45) 0 12 H 8 -0.000000( 11) 5 0.000002( 29) 6 -0.000032( 46) 0 13 H 4 -0.000000( 12) 5 0.000001( 30) 6 -0.000049( 47) 0 14 H 3 -0.000000( 13) 4 -0.000003( 31) 5 -0.000005( 48) 0 15 H 2 -0.000003( 14) 1 0.000001( 32) 6 -0.000048( 49) 0 16 H 1 -0.000002( 15) 2 0.000004( 33) 3 0.000041( 50) 0 17 H 8 -0.000001( 16) 2 -0.000009( 34) 3 -0.000070( 51) 0 18 B 9 0.000173( 17) 2 -0.000699( 35) 3 -0.000111( 52) 0 19 H 18 -0.000010( 18) 1 0.000077( 36) 2 -0.000021( 53) 0 20 H 18 0.000005( 19) 19 0.000045( 37) 1 0.000053( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000698917 RMS 0.000206480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt338 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03978 NET REACTION COORDINATE UP TO THIS POINT = 1.51184 # OF POINTS ALONG THE PATH = 338 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001493 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -336.372169 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00127 -1.51184 2 -0.00126 -1.47206 3 -0.00126 -1.43228 4 -0.00125 -1.39250 5 -0.00124 -1.35273 6 -0.00123 -1.31296 7 -0.00122 -1.27318 8 -0.00121 -1.23341 9 -0.00120 -1.19363 10 -0.00118 -1.15386 11 -0.00117 -1.11408 12 -0.00115 -1.07429 13 -0.00112 -1.03451 14 -0.00110 -0.99472 15 -0.00107 -0.95493 16 -0.00104 -0.91514 17 -0.00100 -0.87535 18 -0.00096 -0.83556 19 -0.00092 -0.79577 20 -0.00088 -0.75598 21 -0.00083 -0.71619 22 -0.00078 -0.67640 23 -0.00073 -0.63661 24 -0.00067 -0.59682 25 -0.00062 -0.55703 26 -0.00056 -0.51724 27 -0.00050 -0.47745 28 -0.00044 -0.43766 29 -0.00038 -0.39787 30 -0.00032 -0.35808 31 -0.00027 -0.31829 32 -0.00021 -0.27850 33 -0.00016 -0.23871 34 -0.00012 -0.19892 35 -0.00008 -0.15913 36 -0.00005 -0.11934 37 -0.00002 -0.07955 38 -0.00001 -0.03980 39 0.00000 0.00000 40 -0.00001 0.03980 41 -0.00003 0.07956 42 -0.00006 0.11935 43 -0.00011 0.15914 44 -0.00017 0.19892 45 -0.00026 0.23871 46 -0.00036 0.27850 47 -0.00049 0.31829 48 -0.00063 0.35808 49 -0.00080 0.39787 50 -0.00100 0.43766 51 -0.00122 0.47745 52 -0.00146 0.51724 53 -0.00173 0.55703 54 -0.00204 0.59682 55 -0.00236 0.63661 56 -0.00272 0.67640 57 -0.00310 0.71619 58 -0.00351 0.75598 59 -0.00394 0.79577 60 -0.00440 0.83556 61 -0.00488 0.87535 62 -0.00539 0.91515 63 -0.00590 0.95494 64 -0.00644 0.99473 65 -0.00698 1.03452 66 -0.00754 1.07431 67 -0.00809 1.11410 68 -0.00865 1.15389 69 -0.00921 1.19368 70 -0.00976 1.23347 71 -0.01030 1.27326 72 -0.01083 1.31305 73 -0.01135 1.35284 74 -0.01185 1.39262 75 -0.01233 1.43241 76 -0.01279 1.47220 77 -0.01323 1.51199 78 -0.01365 1.55178 79 -0.01405 1.59157 80 -0.01443 1.63136 81 -0.01479 1.67115 82 -0.01513 1.71094 83 -0.01546 1.75072 84 -0.01576 1.79051 85 -0.01605 1.83030 86 -0.01632 1.87009 87 -0.01658 1.90987 88 -0.01683 1.94966 89 -0.01706 1.98945 90 -0.01728 2.02924 91 -0.01750 2.06903 92 -0.01770 2.10881 93 -0.01790 2.14860 94 -0.01809 2.18839 95 -0.01827 2.22818 96 -0.01845 2.26797 97 -0.01862 2.30776 98 -0.01879 2.34755 99 -0.01895 2.38734 100 -0.01911 2.42713 101 -0.01927 2.46693 102 -0.01941 2.50672 103 -0.01956 2.54651 104 -0.01970 2.58630 105 -0.01984 2.62609 106 -0.01998 2.66588 107 -0.02011 2.70567 108 -0.02024 2.74546 109 -0.02036 2.78525 110 -0.02048 2.82505 111 -0.02060 2.86484 112 -0.02072 2.90463 113 -0.02083 2.94442 114 -0.02095 2.98421 115 -0.02105 3.02400 116 -0.02116 3.06379 117 -0.02126 3.10358 118 -0.02137 3.14337 119 -0.02147 3.18317 120 -0.02156 3.22296 121 -0.02166 3.26275 122 -0.02175 3.30254 123 -0.02184 3.34233 124 -0.02193 3.38212 125 -0.02202 3.42191 126 -0.02210 3.46170 127 -0.02218 3.50150 128 -0.02226 3.54129 129 -0.02234 3.58108 130 -0.02242 3.62087 131 -0.02249 3.66066 132 -0.02257 3.70045 133 -0.02264 3.74024 134 -0.02271 3.78003 135 -0.02278 3.81982 136 -0.02284 3.85962 137 -0.02291 3.89941 138 -0.02297 3.93920 139 -0.02304 3.97899 140 -0.02310 4.01878 141 -0.02316 4.05857 142 -0.02321 4.09836 143 -0.02327 4.13815 144 -0.02332 4.17795 145 -0.02338 4.21774 146 -0.02343 4.25753 147 -0.02348 4.29732 148 -0.02353 4.33711 149 -0.02358 4.37690 150 -0.02363 4.41669 151 -0.02367 4.45648 152 -0.02372 4.49627 153 -0.02376 4.53607 154 -0.02380 4.57586 155 -0.02384 4.61565 156 -0.02388 4.65544 157 -0.02392 4.69523 158 -0.02396 4.73502 159 -0.02400 4.77481 160 -0.02404 4.81460 161 -0.02407 4.85439 162 -0.02410 4.89419 163 -0.02414 4.93398 164 -0.02417 4.97377 165 -0.02420 5.01356 166 -0.02423 5.05335 167 -0.02426 5.09314 168 -0.02429 5.13293 169 -0.02432 5.17272 170 -0.02435 5.21251 171 -0.02438 5.25230 172 -0.02440 5.29209 173 -0.02443 5.33188 174 -0.02445 5.37168 175 -0.02448 5.41147 176 -0.02450 5.45126 177 -0.02452 5.49105 178 -0.02455 5.53084 179 -0.02457 5.57063 180 -0.02459 5.61042 181 -0.02461 5.65021 182 -0.02463 5.69000 183 -0.02465 5.72979 184 -0.02467 5.76958 185 -0.02469 5.80937 186 -0.02471 5.84916 187 -0.02473 5.88895 188 -0.02475 5.92874 189 -0.02477 5.96853 190 -0.02479 6.00832 191 -0.02481 6.04811 192 -0.02482 6.08790 193 -0.02484 6.12769 194 -0.02486 6.16748 195 -0.02488 6.20727 196 -0.02489 6.24706 197 -0.02491 6.28685 198 -0.02493 6.32664 199 -0.02495 6.36643 200 -0.02496 6.40622 201 -0.02498 6.44601 202 -0.02500 6.48580 203 -0.02501 6.52559 204 -0.02503 6.56538 205 -0.02505 6.60517 206 -0.02506 6.64496 207 -0.02508 6.68475 208 -0.02510 6.72454 209 -0.02512 6.76433 210 -0.02513 6.80412 211 -0.02515 6.84391 212 -0.02517 6.88371 213 -0.02518 6.92350 214 -0.02520 6.96329 215 -0.02522 7.00308 216 -0.02524 7.04287 217 -0.02525 7.08266 218 -0.02527 7.12245 219 -0.02529 7.16224 220 -0.02531 7.20203 221 -0.02532 7.24182 222 -0.02534 7.28161 223 -0.02536 7.32140 224 -0.02538 7.36119 225 -0.02540 7.40098 226 -0.02542 7.44077 227 -0.02544 7.48056 228 -0.02546 7.52035 229 -0.02547 7.56014 230 -0.02549 7.59993 231 -0.02551 7.63972 232 -0.02553 7.67951 233 -0.02556 7.71930 234 -0.02558 7.75910 235 -0.02560 7.79889 236 -0.02562 7.83868 237 -0.02564 7.87847 238 -0.02566 7.91826 239 -0.02568 7.95805 240 -0.02571 7.99784 241 -0.02573 8.03763 242 -0.02576 8.07742 243 -0.02578 8.11721 244 -0.02580 8.15700 245 -0.02583 8.19679 246 -0.02586 8.23658 247 -0.02588 8.27637 248 -0.02591 8.31616 249 -0.02594 8.35595 250 -0.02597 8.39574 251 -0.02600 8.43553 252 -0.02603 8.47532 253 -0.02606 8.51511 254 -0.02609 8.55490 255 -0.02612 8.59469 256 -0.02615 8.63448 257 -0.02619 8.67427 258 -0.02622 8.71406 259 -0.02626 8.75385 260 -0.02630 8.79364 261 -0.02633 8.83343 262 -0.02637 8.87322 263 -0.02641 8.91301 264 -0.02645 8.95280 265 -0.02649 8.99259 266 -0.02654 9.03238 267 -0.02658 9.07217 268 -0.02663 9.11196 269 -0.02667 9.15175 270 -0.02672 9.19154 271 -0.02677 9.23133 272 -0.02682 9.27112 273 -0.02687 9.31091 274 -0.02692 9.35070 275 -0.02697 9.39049 276 -0.02702 9.43028 277 -0.02708 9.47007 278 -0.02713 9.50986 279 -0.02719 9.54965 280 -0.02725 9.58944 281 -0.02730 9.62923 282 -0.02736 9.66902 283 -0.02742 9.70881 284 -0.02748 9.74860 285 -0.02755 9.78839 286 -0.02761 9.82818 287 -0.02767 9.86797 288 -0.02774 9.90776 289 -0.02780 9.94755 290 -0.02787 9.98734 291 -0.02794 10.02713 292 -0.02801 10.06693 293 -0.02807 10.10672 294 -0.02814 10.14651 295 -0.02821 10.18630 296 -0.02828 10.22609 297 -0.02835 10.26588 298 -0.02843 10.30567 299 -0.02850 10.34546 300 -0.02857 10.38525 301 -0.02864 10.42504 302 -0.02871 10.46483 303 -0.02879 10.50462 304 -0.02886 10.54441 305 -0.02893 10.58420 306 -0.02900 10.62399 307 -0.02908 10.66378 308 -0.02915 10.70358 309 -0.02922 10.74337 310 -0.02929 10.78316 311 -0.02937 10.82295 312 -0.02944 10.86274 313 -0.02951 10.90253 314 -0.02958 10.94232 315 -0.02965 10.98211 316 -0.02971 11.02190 317 -0.02978 11.06169 318 -0.02985 11.10148 319 -0.02991 11.14127 320 -0.02998 11.18106 321 -0.03004 11.22085 322 -0.03010 11.26065 323 -0.03016 11.30044 324 -0.03022 11.34023 325 -0.03028 11.38002 326 -0.03033 11.41981 327 -0.03039 11.45960 328 -0.03044 11.49939 329 -0.03049 11.53918 330 -0.03054 11.57897 331 -0.03059 11.61876 332 -0.03063 11.65855 333 -0.03067 11.69834 334 -0.03071 11.73813 335 -0.03075 11.77792 336 -0.03079 11.81771 337 -0.03082 11.85750 338 -0.03085 11.89729 339 -0.03088 11.93708 -------------------------------------------------------------------------- Total number of points: 338 Total number of gradient calculations: 339 Total number of Hessian calculations: 339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352188 -0.068163 -0.282543 2 6 0 -2.354290 -0.064405 1.107632 3 6 0 -1.145522 -0.084488 1.800027 4 6 0 0.057103 -0.121742 1.109617 5 6 0 0.071600 -0.131412 -0.289817 6 6 0 -1.147336 -0.092677 -0.974182 7 1 0 -1.148782 -0.087919 -2.058586 8 6 0 1.314601 -0.223624 -1.074912 9 6 0 2.542729 -0.609918 -0.607805 10 1 0 3.307934 -0.928514 -1.298221 11 1 0 2.680841 -0.896371 0.424444 12 1 0 1.184247 -0.147752 -2.148099 13 1 0 0.988096 -0.126922 1.661845 14 1 0 -1.141832 -0.071035 2.883337 15 1 0 -3.291377 -0.041068 1.650803 16 1 0 -3.287305 -0.047432 -0.829089 17 1 0 1.659224 1.880019 -1.129692 18 5 0 2.621390 1.298907 -0.692995 19 1 0 3.545120 1.392471 -1.446527 20 1 0 2.747103 1.512518 0.477157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390182 0.000000 3 C 2.406950 1.393174 0.000000 4 C 2.783103 2.412075 1.387213 0.000000 5 C 2.424624 2.800410 2.418891 1.399542 0.000000 6 C 1.389472 2.406551 2.774222 2.407019 1.398450 7 H 2.145438 3.388029 3.858616 3.390105 2.149364 8 C 3.754645 4.271957 3.786402 2.522668 1.473068 9 C 4.935534 5.217384 4.435868 3.060423 2.537038 10 H 5.814532 6.212535 5.490427 4.125102 3.482256 11 H 5.149479 5.148928 4.146376 2.820198 2.811311 12 H 3.999126 4.809156 4.584706 3.447296 2.165979 13 H 3.865435 3.388598 2.138508 1.082464 2.156146 14 H 3.389361 2.150169 1.083400 2.141518 3.397789 15 H 2.149567 1.083380 2.151476 3.392891 3.883785 16 H 1.083323 2.149813 3.391292 3.866416 3.402957 17 H 4.539218 4.989458 4.506567 3.404166 2.696626 18 B 5.174343 5.464272 4.724253 3.441399 2.951236 19 H 6.185997 6.591605 5.892678 4.581810 3.965544 20 H 5.392444 5.376652 4.410549 3.210437 3.232502 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 C 2.467474 2.655990 0.000000 9 C 3.744108 4.000562 1.369565 0.000000 10 H 4.544563 4.598594 2.126055 1.078757 0.000000 11 H 4.154157 4.635196 2.137117 1.080124 1.833536 12 H 2.611014 2.335512 1.083734 2.105131 2.417007 13 H 3.392622 4.290614 2.757861 2.793113 3.845282 14 H 3.857584 4.941957 4.661018 5.104357 6.166127 15 H 3.389709 4.283979 5.355174 6.281854 7.282528 16 H 2.145360 2.467100 4.611834 5.861284 6.670350 17 H 3.434020 3.552537 2.132388 2.693090 3.261058 18 B 4.027266 4.242914 2.042464 1.912344 2.408120 19 H 4.944484 4.959727 2.779403 2.391194 2.337782 20 H 4.455299 4.916229 2.734076 2.392414 3.070038 11 12 13 14 15 11 H 0.000000 12 H 3.068909 0.000000 13 H 2.233517 3.815047 0.000000 14 H 4.619542 5.543635 2.455964 0.000000 15 H 6.156533 5.871479 4.280348 2.478020 0.000000 16 H 6.157176 4.663114 4.948750 4.287858 2.479904 17 H 3.341763 2.318321 3.502985 5.268485 5.994179 18 B 2.464031 2.505101 3.200924 5.369240 6.499981 19 H 3.079985 2.904860 4.302198 6.546533 7.641086 20 H 2.410376 3.477209 2.680551 4.839541 6.344629 16 17 18 19 20 16 H 0.000000 17 H 5.317291 0.000000 18 B 6.061669 1.205885 0.000000 19 H 7.009750 1.973498 1.195760 0.000000 20 H 6.368187 1.974969 1.196114 2.086098 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8436782 1.0635813 0.9304174 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.23003 -10.20260 -10.19872 -10.19144 -10.18979 Alpha occ. eigenvalues -- -10.18939 -10.18846 -10.18822 -6.69780 -0.88348 Alpha occ. eigenvalues -- -0.82907 -0.76658 -0.75645 -0.65122 -0.62511 Alpha occ. eigenvalues -- -0.58613 -0.53890 -0.50371 -0.49930 -0.47617 Alpha occ. eigenvalues -- -0.46163 -0.44280 -0.43832 -0.39992 -0.39309 Alpha occ. eigenvalues -- -0.36811 -0.36079 -0.33151 -0.31149 -0.30924 Alpha occ. eigenvalues -- -0.27258 -0.25860 Alpha virt. eigenvalues -- -0.06406 -0.02870 -0.00432 0.00506 0.00848 Alpha virt. eigenvalues -- 0.01890 0.02664 0.03084 0.03514 0.04748 Alpha virt. eigenvalues -- 0.05496 0.05795 0.06074 0.06535 0.07618 Alpha virt. eigenvalues -- 0.08688 0.08960 0.09710 0.09787 0.09957 Alpha virt. eigenvalues -- 0.11555 0.12508 0.12983 0.13293 0.14212 Alpha virt. eigenvalues -- 0.14603 0.14809 0.15192 0.15866 0.16319 Alpha virt. eigenvalues -- 0.16534 0.17451 0.17898 0.18690 0.19359 Alpha virt. eigenvalues -- 0.19743 0.19988 0.20582 0.21043 0.21909 Alpha virt. eigenvalues -- 0.22165 0.22708 0.23417 0.23609 0.23945 Alpha virt. eigenvalues -- 0.24289 0.25492 0.26337 0.26681 0.28082 Alpha virt. eigenvalues -- 0.28447 0.29995 0.30914 0.31338 0.32441 Alpha virt. eigenvalues -- 0.32751 0.34722 0.35402 0.37020 0.37892 Alpha virt. eigenvalues -- 0.39479 0.41254 0.44100 0.46096 0.47634 Alpha virt. eigenvalues -- 0.48602 0.49814 0.50687 0.50941 0.51050 Alpha virt. eigenvalues -- 0.51853 0.52487 0.53079 0.53509 0.55199 Alpha virt. eigenvalues -- 0.55949 0.56409 0.57488 0.59834 0.60507 Alpha virt. eigenvalues -- 0.60832 0.61549 0.62272 0.63112 0.63444 Alpha virt. eigenvalues -- 0.64299 0.64675 0.66219 0.66473 0.67359 Alpha virt. eigenvalues -- 0.68289 0.69424 0.70400 0.71492 0.72591 Alpha virt. eigenvalues -- 0.73281 0.75221 0.75879 0.76541 0.77011 Alpha virt. eigenvalues -- 0.78549 0.78905 0.79512 0.80207 0.81750 Alpha virt. eigenvalues -- 0.82068 0.82811 0.83434 0.84334 0.86748 Alpha virt. eigenvalues -- 0.88205 0.90832 0.92577 0.94512 0.95993 Alpha virt. eigenvalues -- 0.97920 1.02046 1.02781 1.06776 1.07241 Alpha virt. eigenvalues -- 1.08348 1.10356 1.13420 1.14339 1.16056 Alpha virt. eigenvalues -- 1.19089 1.20638 1.22075 1.24339 1.26120 Alpha virt. eigenvalues -- 1.27671 1.30285 1.31039 1.31939 1.32756 Alpha virt. eigenvalues -- 1.34441 1.34916 1.37789 1.39031 1.42104 Alpha virt. eigenvalues -- 1.44834 1.47914 1.48720 1.49558 1.51324 Alpha virt. eigenvalues -- 1.55580 1.57616 1.59944 1.60102 1.62262 Alpha virt. eigenvalues -- 1.66311 1.67516 1.71980 1.72822 1.76547 Alpha virt. eigenvalues -- 1.77268 1.78215 1.83326 1.86136 1.88407 Alpha virt. eigenvalues -- 1.89358 1.91519 1.94598 1.95544 1.99769 Alpha virt. eigenvalues -- 2.05655 2.07746 2.09249 2.10964 2.13964 Alpha virt. eigenvalues -- 2.16202 2.18133 2.20288 2.22159 2.26901 Alpha virt. eigenvalues -- 2.28717 2.31512 2.33286 2.33605 2.36293 Alpha virt. eigenvalues -- 2.37823 2.39516 2.48299 2.54571 2.58287 Alpha virt. eigenvalues -- 2.60034 2.64112 2.64842 2.66119 2.68395 Alpha virt. eigenvalues -- 2.72422 2.72946 2.74270 2.75454 2.75802 Alpha virt. eigenvalues -- 2.76880 2.82889 2.83053 2.83783 2.84781 Alpha virt. eigenvalues -- 2.87969 2.89034 2.92211 2.95940 2.97420 Alpha virt. eigenvalues -- 3.00553 3.05646 3.07054 3.08387 3.10891 Alpha virt. eigenvalues -- 3.13316 3.14138 3.16627 3.18576 3.19691 Alpha virt. eigenvalues -- 3.23081 3.25864 3.26902 3.28784 3.29503 Alpha virt. eigenvalues -- 3.30356 3.31203 3.34140 3.35782 3.37258 Alpha virt. eigenvalues -- 3.38835 3.42652 3.44643 3.46095 3.49456 Alpha virt. eigenvalues -- 3.49875 3.52988 3.53300 3.55456 3.57737 Alpha virt. eigenvalues -- 3.58666 3.59726 3.61159 3.63376 3.64892 Alpha virt. eigenvalues -- 3.65076 3.67286 3.70222 3.70611 3.73266 Alpha virt. eigenvalues -- 3.74628 3.75823 3.77341 3.82563 3.86223 Alpha virt. eigenvalues -- 3.87603 3.91352 3.91758 3.93466 3.96174 Alpha virt. eigenvalues -- 3.96763 4.05118 4.10279 4.12811 4.21301 Alpha virt. eigenvalues -- 4.24925 4.53228 4.56010 4.63916 4.78019 Alpha virt. eigenvalues -- 4.81567 5.05786 5.29054 14.74169 23.65923 Alpha virt. eigenvalues -- 23.93189 23.99609 24.03093 24.05251 24.10896 Alpha virt. eigenvalues -- 24.14682 24.14974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.660620 0.225758 0.351836 -0.452048 0.083894 -0.102973 2 C 0.225758 5.263379 0.210041 0.362977 -0.495830 0.234715 3 C 0.351836 0.210041 5.765034 0.015314 -0.056866 -0.551422 4 C -0.452048 0.362977 0.015314 7.394461 -0.042252 -1.010124 5 C 0.083894 -0.495830 -0.056866 -0.042252 7.526525 -0.510722 6 C -0.102973 0.234715 -0.551422 -1.010124 -0.510722 7.526210 7 H -0.038676 0.026975 -0.005580 0.000600 -0.102488 0.447244 8 C 0.196259 -0.103653 0.129997 -0.478501 -1.800644 0.450586 9 C -0.129259 0.033353 -0.094645 0.200721 0.781193 -0.168894 10 H 0.000193 -0.000149 0.005125 0.041666 -0.041204 -0.028445 11 H 0.000144 0.000648 0.013099 -0.006777 0.041921 0.006164 12 H 0.012443 0.001022 0.003844 -0.004292 -0.143850 0.039925 13 H -0.006255 0.022259 -0.050241 0.399608 -0.080447 0.027430 14 H 0.022875 -0.074807 0.416595 -0.055128 0.036242 -0.005775 15 H -0.071664 0.428157 -0.069847 0.027252 -0.002468 0.024745 16 H 0.415645 -0.063282 0.023952 -0.010529 0.014688 -0.046014 17 H -0.026084 0.005537 -0.001349 0.096478 0.022779 -0.071265 18 B -0.008643 0.007865 0.031870 0.069244 -0.172641 -0.014344 19 H 0.000515 0.000253 -0.002686 -0.040181 0.063195 0.033340 20 H 0.003526 -0.000171 0.026966 0.081080 -0.210115 -0.025554 7 8 9 10 11 12 1 C -0.038676 0.196259 -0.129259 0.000193 0.000144 0.012443 2 C 0.026975 -0.103653 0.033353 -0.000149 0.000648 0.001022 3 C -0.005580 0.129997 -0.094645 0.005125 0.013099 0.003844 4 C 0.000600 -0.478501 0.200721 0.041666 -0.006777 -0.004292 5 C -0.102488 -1.800644 0.781193 -0.041204 0.041921 -0.143850 6 C 0.447244 0.450586 -0.168894 -0.028445 0.006164 0.039925 7 H 0.584354 -0.002154 0.001857 -0.000037 0.000053 0.007792 8 C -0.002154 7.952435 -0.878725 0.043797 -0.107255 0.480074 9 C 0.001857 -0.878725 6.011041 0.368998 0.410729 -0.067368 10 H -0.000037 0.043797 0.368998 0.546423 -0.036761 -0.009971 11 H 0.000053 -0.107255 0.410729 -0.036761 0.563488 0.006948 12 H 0.007792 0.480074 -0.067368 -0.009971 0.006948 0.566809 13 H -0.000418 0.039062 -0.020792 0.000109 0.002082 -0.000073 14 H 0.000098 -0.002968 0.000082 -0.000001 0.000053 0.000027 15 H -0.000412 0.001328 -0.000110 -0.000000 -0.000001 -0.000004 16 H -0.006274 0.003297 -0.000247 -0.000000 0.000000 -0.000061 17 H 0.000102 -0.063650 0.017744 0.001551 0.000416 -0.013351 18 B 0.000823 0.156377 0.029070 -0.013075 -0.004159 -0.000762 19 H -0.000006 -0.099387 0.000240 -0.015154 0.003548 0.003163 20 H 0.000044 0.183054 -0.097464 0.002993 -0.014185 0.000495 13 14 15 16 17 18 1 C -0.006255 0.022875 -0.071664 0.415645 -0.026084 -0.008643 2 C 0.022259 -0.074807 0.428157 -0.063282 0.005537 0.007865 3 C -0.050241 0.416595 -0.069847 0.023952 -0.001349 0.031870 4 C 0.399608 -0.055128 0.027252 -0.010529 0.096478 0.069244 5 C -0.080447 0.036242 -0.002468 0.014688 0.022779 -0.172641 6 C 0.027430 -0.005775 0.024745 -0.046014 -0.071265 -0.014344 7 H -0.000418 0.000098 -0.000412 -0.006274 0.000102 0.000823 8 C 0.039062 -0.002968 0.001328 0.003297 -0.063650 0.156377 9 C -0.020792 0.000082 -0.000110 -0.000247 0.017744 0.029070 10 H 0.000109 -0.000001 -0.000000 -0.000000 0.001551 -0.013075 11 H 0.002082 0.000053 -0.000001 0.000000 0.000416 -0.004159 12 H -0.000073 0.000027 -0.000004 -0.000061 -0.013351 -0.000762 13 H 0.577009 -0.005978 -0.000433 0.000101 -0.000151 0.001552 14 H -0.005978 0.585479 -0.005508 -0.000404 0.000012 0.000170 15 H -0.000433 -0.005508 0.586125 -0.005617 -0.000002 -0.000212 16 H 0.000101 -0.000404 -0.005617 0.586147 0.000012 -0.000014 17 H -0.000151 0.000012 -0.000002 0.000012 0.679424 0.392179 18 B 0.001552 0.000170 -0.000212 -0.000014 0.392179 3.741697 19 H -0.000145 0.000000 -0.000000 -0.000000 -0.024759 0.437421 20 H 0.001223 0.000006 0.000001 -0.000000 -0.018484 0.436476 19 20 1 C 0.000515 0.003526 2 C 0.000253 -0.000171 3 C -0.002686 0.026966 4 C -0.040181 0.081080 5 C 0.063195 -0.210115 6 C 0.033340 -0.025554 7 H -0.000006 0.000044 8 C -0.099387 0.183054 9 C 0.000240 -0.097464 10 H -0.015154 0.002993 11 H 0.003548 -0.014185 12 H 0.003163 0.000495 13 H -0.000145 0.001223 14 H 0.000000 0.000006 15 H -0.000000 0.000001 16 H -0.000000 -0.000000 17 H -0.024759 -0.018484 18 B 0.437421 0.436476 19 H 0.709981 -0.020311 20 H -0.020311 0.694782 Mulliken charges: 1 1 C -0.138107 2 C -0.085046 3 C -0.161037 4 C -0.589570 5 C 1.089088 6 C -0.254825 7 H 0.086102 8 C -0.099329 9 C -0.397524 10 H 0.133942 11 H 0.119843 12 H 0.117190 13 H 0.094497 14 H 0.088930 15 H 0.088671 16 H 0.088599 17 H 0.002861 18 B -0.090894 19 H -0.049028 20 H -0.044363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049508 2 C 0.003625 3 C -0.072107 4 C -0.495072 5 C 1.089088 6 C -0.168723 8 C 0.017861 9 C -0.143740 18 B -0.181424 APT charges: 1 1 C -0.379367 2 C -0.453325 3 C -0.517181 4 C -0.963331 5 C 0.101632 6 C -0.369532 7 H 0.397428 8 C -0.484343 9 C -0.576419 10 H 0.709706 11 H 0.276870 12 H 0.434443 13 H 0.344894 14 H 0.541745 15 H 0.675363 16 H 0.605179 17 H -0.030168 18 B -0.797408 19 H 0.413287 20 H 0.070525 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.225813 2 C 0.222038 3 C 0.024565 4 C -0.618437 5 C 0.101632 6 C 0.027896 8 C -0.049900 9 C 0.410157 18 B -0.343764 Electronic spatial extent (au): = 1325.5602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0252 Y= -2.3816 Z= 0.0830 Tot= 3.1273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1612 YY= -63.8153 ZZ= -50.7548 XY= -7.5247 XZ= 0.6256 YZ= 1.5910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0826 YY= -6.5715 ZZ= 6.4890 XY= -7.5247 XZ= 0.6256 YZ= 1.5910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.5091 YYY= -14.4563 ZZZ= 7.9880 XYY= -11.0232 XXY= -25.7528 XXZ= 7.0905 XZZ= -12.1716 YZZ= -7.3372 YYZ= 2.9140 XYZ= 4.7712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.4863 YYYY= -214.6991 ZZZZ= -429.4070 XXXY= -138.4598 XXXZ= 159.7810 YYYX= -79.7427 YYYZ= 21.9748 ZZZX= 149.0676 ZZZY= 23.9531 XXYY= -289.1141 XXZZ= -286.3199 YYZZ= -124.3453 XXYZ= 22.8585 YYXZ= 61.1527 ZZXY= -33.5212 N-N= 3.972023013029D+02 E-N=-1.572402204252D+03 KE= 3.347877946742D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 230.122 3.738 128.895 -7.648 -2.305 184.098 This type of calculation cannot be archived. I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 13 days 1 hours 55 minutes 53.1 seconds. Elapsed time: 0 days 19 hours 44 minutes 52.9 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 12:18:26 2026.