Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10005344/Gau-32655.inp" -scrdir="/home/scan-user-1/run/10005344/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.830071.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- N(C4H9)4+ Optimization ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.95447 0.28897 0. C -2.42447 0.28899 0. C -2.94881 -0.41296 1.22578 H -2.77715 -0.22204 -0.92844 H -2.77703 1.34843 -0.02895 C -4.46271 -0.42909 1.25433 H -2.56443 -1.46694 1.25028 H -2.5814 0.11567 2.14489 C -4.98704 -1.13111 2.4801 H -4.84708 0.62485 1.22983 H -4.84727 -0.94116 0.33289 H -6.10371 -1.13107 2.48035 H -4.63431 -2.1905 2.509 H -4.63405 -0.62016 3.40848 C -0.46448 -1.09697 0.00269 C 0.95338 -1.15282 -0.50401 H -1.13855 -1.7106 -0.64277 H -0.52628 -1.49075 1.04609 C 1.48692 -2.56993 -0.51286 H 0.99964 -0.73077 -1.54273 H 1.61132 -0.52924 0.15741 C 2.90478 -2.62577 -1.01963 H 1.44068 -2.99197 0.52583 H 0.83015 -3.21126 -1.15823 H 3.27723 -3.67849 -1.01752 H 2.96646 -2.23185 -2.06298 H 3.57871 -2.01187 -0.37425 C -0.46446 0.9796 -1.20159 C -0.40181 2.46601 -0.96317 H -1.15316 0.74463 -2.04894 H 0.54705 0.57726 -1.45168 C 0.10039 3.20605 -2.1851 H -1.42101 2.84739 -0.68934 H 0.29332 2.67828 -0.10822 C 0.16297 4.69248 -1.94667 H 1.11958 2.82469 -2.45892 H -0.57579 2.99161 -3.05455 H 0.53532 5.21728 -2.8593 H -0.84856 5.09468 -1.69647 H 0.85149 4.92729 -1.0991 C -0.46446 0.98425 1.1989 C -0.14923 -0.00777 2.28827 H -1.25009 1.70333 1.5354 H 0.44668 1.56732 0.92067 C 0.35884 0.67947 3.53829 H -1.06925 -0.6003 2.53662 H 0.6398 -0.71983 1.92825 C 0.674 -0.31258 4.62767 H 1.27884 1.27198 3.28995 H -0.4131 1.40765 3.903 H 1.04639 0.21539 5.53846 H -0.23718 -0.89566 4.90574 H 1.45945 -1.03178 4.29094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,15) 1.47 estimate D2E/DX2 ! ! R3 R(1,28) 1.47 estimate D2E/DX2 ! ! R4 R(1,41) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.5067 estimate D2E/DX2 ! ! R6 R(2,4) 1.1169 estimate D2E/DX2 ! ! R7 R(2,5) 1.1169 estimate D2E/DX2 ! ! R8 R(3,6) 1.5142 estimate D2E/DX2 ! ! R9 R(3,7) 1.1221 estimate D2E/DX2 ! ! R10 R(3,8) 1.1221 estimate D2E/DX2 ! ! R11 R(6,9) 1.5067 estimate D2E/DX2 ! ! R12 R(6,10) 1.1221 estimate D2E/DX2 ! ! R13 R(6,11) 1.1221 estimate D2E/DX2 ! ! R14 R(9,12) 1.1167 estimate D2E/DX2 ! ! R15 R(9,13) 1.1169 estimate D2E/DX2 ! ! R16 R(9,14) 1.1169 estimate D2E/DX2 ! ! R17 R(15,16) 1.5067 estimate D2E/DX2 ! ! R18 R(15,17) 1.1169 estimate D2E/DX2 ! ! R19 R(15,18) 1.1169 estimate D2E/DX2 ! ! R20 R(16,19) 1.5142 estimate D2E/DX2 ! ! R21 R(16,20) 1.1221 estimate D2E/DX2 ! ! R22 R(16,21) 1.1221 estimate D2E/DX2 ! ! R23 R(19,22) 1.5067 estimate D2E/DX2 ! ! R24 R(19,23) 1.1221 estimate D2E/DX2 ! ! R25 R(19,24) 1.1221 estimate D2E/DX2 ! ! R26 R(22,25) 1.1167 estimate D2E/DX2 ! ! R27 R(22,26) 1.1169 estimate D2E/DX2 ! ! R28 R(22,27) 1.1169 estimate D2E/DX2 ! ! R29 R(28,29) 1.5067 estimate D2E/DX2 ! ! R30 R(28,30) 1.1169 estimate D2E/DX2 ! ! R31 R(28,31) 1.1169 estimate D2E/DX2 ! ! R32 R(29,32) 1.5142 estimate D2E/DX2 ! ! R33 R(29,33) 1.1221 estimate D2E/DX2 ! ! R34 R(29,34) 1.1221 estimate D2E/DX2 ! ! R35 R(32,35) 1.5067 estimate D2E/DX2 ! ! R36 R(32,36) 1.1221 estimate D2E/DX2 ! ! R37 R(32,37) 1.1221 estimate D2E/DX2 ! ! R38 R(35,38) 1.1167 estimate D2E/DX2 ! ! R39 R(35,39) 1.1169 estimate D2E/DX2 ! ! R40 R(35,40) 1.1169 estimate D2E/DX2 ! ! R41 R(41,42) 1.5067 estimate D2E/DX2 ! ! R42 R(41,43) 1.1169 estimate D2E/DX2 ! ! R43 R(41,44) 1.1169 estimate D2E/DX2 ! ! R44 R(42,45) 1.5142 estimate D2E/DX2 ! ! R45 R(42,46) 1.1221 estimate D2E/DX2 ! ! R46 R(42,47) 1.1221 estimate D2E/DX2 ! ! R47 R(45,48) 1.5067 estimate D2E/DX2 ! ! R48 R(45,49) 1.1221 estimate D2E/DX2 ! ! R49 R(45,50) 1.1221 estimate D2E/DX2 ! ! R50 R(48,51) 1.1167 estimate D2E/DX2 ! ! R51 R(48,52) 1.1169 estimate D2E/DX2 ! ! R52 R(48,53) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,41) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,28) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,41) 109.4712 estimate D2E/DX2 ! ! A6 A(28,1,41) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3651 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.4063 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.4007 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.684 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.6793 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.2253 estimate D2E/DX2 ! ! A13 A(2,3,6) 111.6065 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.6417 estimate D2E/DX2 ! ! A15 A(2,3,8) 109.4465 estimate D2E/DX2 ! ! A16 A(6,3,7) 109.3929 estimate D2E/DX2 ! ! A17 A(6,3,8) 108.4766 estimate D2E/DX2 ! ! A18 A(7,3,8) 108.2056 estimate D2E/DX2 ! ! A19 A(3,6,9) 111.6054 estimate D2E/DX2 ! ! A20 A(3,6,10) 109.3931 estimate D2E/DX2 ! ! A21 A(3,6,11) 109.3904 estimate D2E/DX2 ! ! A22 A(9,6,10) 109.6438 estimate D2E/DX2 ! ! A23 A(9,6,11) 109.643 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.0555 estimate D2E/DX2 ! ! A25 A(6,9,12) 110.375 estimate D2E/DX2 ! ! A26 A(6,9,13) 110.6752 estimate D2E/DX2 ! ! A27 A(6,9,14) 110.6753 estimate D2E/DX2 ! ! A28 A(12,9,13) 108.4103 estimate D2E/DX2 ! ! A29 A(12,9,14) 108.4105 estimate D2E/DX2 ! ! A30 A(13,9,14) 108.2146 estimate D2E/DX2 ! ! A31 A(1,15,16) 110.3651 estimate D2E/DX2 ! ! A32 A(1,15,17) 108.4063 estimate D2E/DX2 ! ! A33 A(1,15,18) 108.4007 estimate D2E/DX2 ! ! A34 A(16,15,17) 110.684 estimate D2E/DX2 ! ! A35 A(16,15,18) 110.6793 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2253 estimate D2E/DX2 ! ! A37 A(15,16,19) 111.6065 estimate D2E/DX2 ! ! A38 A(15,16,20) 109.6417 estimate D2E/DX2 ! ! A39 A(15,16,21) 109.4465 estimate D2E/DX2 ! ! A40 A(19,16,20) 109.3929 estimate D2E/DX2 ! ! A41 A(19,16,21) 108.4766 estimate D2E/DX2 ! ! A42 A(20,16,21) 108.2056 estimate D2E/DX2 ! ! A43 A(16,19,22) 111.6054 estimate D2E/DX2 ! ! A44 A(16,19,23) 109.3931 estimate D2E/DX2 ! ! A45 A(16,19,24) 109.3904 estimate D2E/DX2 ! ! A46 A(22,19,23) 109.6438 estimate D2E/DX2 ! ! A47 A(22,19,24) 109.643 estimate D2E/DX2 ! ! A48 A(23,19,24) 107.0555 estimate D2E/DX2 ! ! A49 A(19,22,25) 110.375 estimate D2E/DX2 ! ! A50 A(19,22,26) 110.6752 estimate D2E/DX2 ! ! A51 A(19,22,27) 110.6753 estimate D2E/DX2 ! ! A52 A(25,22,26) 108.4103 estimate D2E/DX2 ! ! A53 A(25,22,27) 108.4105 estimate D2E/DX2 ! ! A54 A(26,22,27) 108.2146 estimate D2E/DX2 ! ! A55 A(1,28,29) 110.3651 estimate D2E/DX2 ! ! A56 A(1,28,30) 108.4063 estimate D2E/DX2 ! ! A57 A(1,28,31) 108.4007 estimate D2E/DX2 ! ! A58 A(29,28,30) 110.684 estimate D2E/DX2 ! ! A59 A(29,28,31) 110.6793 estimate D2E/DX2 ! ! A60 A(30,28,31) 108.2253 estimate D2E/DX2 ! ! A61 A(28,29,32) 111.6065 estimate D2E/DX2 ! ! A62 A(28,29,33) 109.6417 estimate D2E/DX2 ! ! A63 A(28,29,34) 109.4465 estimate D2E/DX2 ! ! A64 A(32,29,33) 109.3929 estimate D2E/DX2 ! ! A65 A(32,29,34) 108.4766 estimate D2E/DX2 ! ! A66 A(33,29,34) 108.2056 estimate D2E/DX2 ! ! A67 A(29,32,35) 111.6054 estimate D2E/DX2 ! ! A68 A(29,32,36) 109.3931 estimate D2E/DX2 ! ! A69 A(29,32,37) 109.3904 estimate D2E/DX2 ! ! A70 A(35,32,36) 109.6438 estimate D2E/DX2 ! ! A71 A(35,32,37) 109.643 estimate D2E/DX2 ! ! A72 A(36,32,37) 107.0555 estimate D2E/DX2 ! ! A73 A(32,35,38) 110.375 estimate D2E/DX2 ! ! A74 A(32,35,39) 110.6752 estimate D2E/DX2 ! ! A75 A(32,35,40) 110.6753 estimate D2E/DX2 ! ! A76 A(38,35,39) 108.4103 estimate D2E/DX2 ! ! A77 A(38,35,40) 108.4105 estimate D2E/DX2 ! ! A78 A(39,35,40) 108.2146 estimate D2E/DX2 ! ! A79 A(1,41,42) 110.3651 estimate D2E/DX2 ! ! A80 A(1,41,43) 108.4063 estimate D2E/DX2 ! ! A81 A(1,41,44) 108.4007 estimate D2E/DX2 ! ! A82 A(42,41,43) 110.684 estimate D2E/DX2 ! ! A83 A(42,41,44) 110.6793 estimate D2E/DX2 ! ! A84 A(43,41,44) 108.2253 estimate D2E/DX2 ! ! A85 A(41,42,45) 111.6065 estimate D2E/DX2 ! ! A86 A(41,42,46) 109.6417 estimate D2E/DX2 ! ! A87 A(41,42,47) 109.4465 estimate D2E/DX2 ! ! A88 A(45,42,46) 109.3929 estimate D2E/DX2 ! ! A89 A(45,42,47) 108.4766 estimate D2E/DX2 ! ! A90 A(46,42,47) 108.2056 estimate D2E/DX2 ! ! A91 A(42,45,48) 111.6054 estimate D2E/DX2 ! ! A92 A(42,45,49) 109.3931 estimate D2E/DX2 ! ! A93 A(42,45,50) 109.3904 estimate D2E/DX2 ! ! A94 A(48,45,49) 109.6438 estimate D2E/DX2 ! ! A95 A(48,45,50) 109.643 estimate D2E/DX2 ! ! A96 A(49,45,50) 107.0555 estimate D2E/DX2 ! ! A97 A(45,48,51) 110.375 estimate D2E/DX2 ! ! A98 A(45,48,52) 110.6752 estimate D2E/DX2 ! ! A99 A(45,48,53) 110.6753 estimate D2E/DX2 ! ! A100 A(51,48,52) 108.4103 estimate D2E/DX2 ! ! A101 A(51,48,53) 108.4105 estimate D2E/DX2 ! ! A102 A(52,48,53) 108.2146 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 60.0908 estimate D2E/DX2 ! ! D2 D(15,1,2,4) -61.2821 estimate D2E/DX2 ! ! D3 D(15,1,2,5) -178.5456 estimate D2E/DX2 ! ! D4 D(28,1,2,3) -179.9092 estimate D2E/DX2 ! ! D5 D(28,1,2,4) 58.7179 estimate D2E/DX2 ! ! D6 D(28,1,2,5) -58.5456 estimate D2E/DX2 ! ! D7 D(41,1,2,3) -59.9092 estimate D2E/DX2 ! ! D8 D(41,1,2,4) 178.7179 estimate D2E/DX2 ! ! D9 D(41,1,2,5) 61.4544 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 158.9743 estimate D2E/DX2 ! ! D11 D(2,1,15,17) 37.6013 estimate D2E/DX2 ! ! D12 D(2,1,15,18) -79.6621 estimate D2E/DX2 ! ! D13 D(28,1,15,16) 38.9743 estimate D2E/DX2 ! ! D14 D(28,1,15,17) -82.3987 estimate D2E/DX2 ! ! D15 D(28,1,15,18) 160.3379 estimate D2E/DX2 ! ! D16 D(41,1,15,16) -81.0257 estimate D2E/DX2 ! ! D17 D(41,1,15,17) 157.6014 estimate D2E/DX2 ! ! D18 D(41,1,15,18) 40.3379 estimate D2E/DX2 ! ! D19 D(2,1,28,29) 85.1692 estimate D2E/DX2 ! ! D20 D(2,1,28,30) -36.2037 estimate D2E/DX2 ! ! D21 D(2,1,28,31) -153.4672 estimate D2E/DX2 ! ! D22 D(15,1,28,29) -154.8308 estimate D2E/DX2 ! ! D23 D(15,1,28,30) 83.7963 estimate D2E/DX2 ! ! D24 D(15,1,28,31) -33.4672 estimate D2E/DX2 ! ! D25 D(41,1,28,29) -34.8308 estimate D2E/DX2 ! ! D26 D(41,1,28,30) -156.2037 estimate D2E/DX2 ! ! D27 D(41,1,28,31) 86.5328 estimate D2E/DX2 ! ! D28 D(2,1,41,42) 96.0543 estimate D2E/DX2 ! ! D29 D(2,1,41,43) -25.3186 estimate D2E/DX2 ! ! D30 D(2,1,41,44) -142.5821 estimate D2E/DX2 ! ! D31 D(15,1,41,42) -23.9457 estimate D2E/DX2 ! ! D32 D(15,1,41,43) -145.3186 estimate D2E/DX2 ! ! D33 D(15,1,41,44) 97.4179 estimate D2E/DX2 ! ! D34 D(28,1,41,42) -143.9457 estimate D2E/DX2 ! ! D35 D(28,1,41,43) 94.6814 estimate D2E/DX2 ! ! D36 D(28,1,41,44) -22.5821 estimate D2E/DX2 ! ! D37 D(1,2,3,6) 179.9928 estimate D2E/DX2 ! ! D38 D(1,2,3,7) -58.6375 estimate D2E/DX2 ! ! D39 D(1,2,3,8) 59.905 estimate D2E/DX2 ! ! D40 D(4,2,3,6) -59.9967 estimate D2E/DX2 ! ! D41 D(4,2,3,7) 61.373 estimate D2E/DX2 ! ! D42 D(4,2,3,8) 179.9156 estimate D2E/DX2 ! ! D43 D(5,2,3,6) 59.9922 estimate D2E/DX2 ! ! D44 D(5,2,3,7) -178.6381 estimate D2E/DX2 ! ! D45 D(5,2,3,8) -60.0955 estimate D2E/DX2 ! ! D46 D(2,3,6,9) 179.9973 estimate D2E/DX2 ! ! D47 D(2,3,6,10) -58.4866 estimate D2E/DX2 ! ! D48 D(2,3,6,11) 58.4842 estimate D2E/DX2 ! ! D49 D(7,3,6,9) 58.4834 estimate D2E/DX2 ! ! D50 D(7,3,6,10) 179.9995 estimate D2E/DX2 ! ! D51 D(7,3,6,11) -63.0297 estimate D2E/DX2 ! ! D52 D(8,3,6,9) -59.3463 estimate D2E/DX2 ! ! D53 D(8,3,6,10) 62.1698 estimate D2E/DX2 ! ! D54 D(8,3,6,11) 179.1406 estimate D2E/DX2 ! ! D55 D(3,6,9,12) 179.9992 estimate D2E/DX2 ! ! D56 D(3,6,9,13) -59.9846 estimate D2E/DX2 ! ! D57 D(3,6,9,14) 59.9826 estimate D2E/DX2 ! ! D58 D(10,6,9,12) 58.6285 estimate D2E/DX2 ! ! D59 D(10,6,9,13) 178.6448 estimate D2E/DX2 ! ! D60 D(10,6,9,14) -61.3881 estimate D2E/DX2 ! ! D61 D(11,6,9,12) -58.6342 estimate D2E/DX2 ! ! D62 D(11,6,9,13) 61.3821 estimate D2E/DX2 ! ! D63 D(11,6,9,14) -178.6508 estimate D2E/DX2 ! ! D64 D(1,15,16,19) 179.9928 estimate D2E/DX2 ! ! D65 D(1,15,16,20) -58.6375 estimate D2E/DX2 ! ! D66 D(1,15,16,21) 59.905 estimate D2E/DX2 ! ! D67 D(17,15,16,19) -59.9967 estimate D2E/DX2 ! ! D68 D(17,15,16,20) 61.373 estimate D2E/DX2 ! ! D69 D(17,15,16,21) 179.9156 estimate D2E/DX2 ! ! D70 D(18,15,16,19) 59.9922 estimate D2E/DX2 ! ! D71 D(18,15,16,20) -178.6381 estimate D2E/DX2 ! ! D72 D(18,15,16,21) -60.0955 estimate D2E/DX2 ! ! D73 D(15,16,19,22) 179.9973 estimate D2E/DX2 ! ! D74 D(15,16,19,23) -58.4866 estimate D2E/DX2 ! ! D75 D(15,16,19,24) 58.4842 estimate D2E/DX2 ! ! D76 D(20,16,19,22) 58.4834 estimate D2E/DX2 ! ! D77 D(20,16,19,23) 179.9995 estimate D2E/DX2 ! ! D78 D(20,16,19,24) -63.0297 estimate D2E/DX2 ! ! D79 D(21,16,19,22) -59.3463 estimate D2E/DX2 ! ! D80 D(21,16,19,23) 62.1698 estimate D2E/DX2 ! ! D81 D(21,16,19,24) 179.1406 estimate D2E/DX2 ! ! D82 D(16,19,22,25) 179.9991 estimate D2E/DX2 ! ! D83 D(16,19,22,26) -59.9846 estimate D2E/DX2 ! ! D84 D(16,19,22,27) 59.9826 estimate D2E/DX2 ! ! D85 D(23,19,22,25) 58.6285 estimate D2E/DX2 ! ! D86 D(23,19,22,26) 178.6448 estimate D2E/DX2 ! ! D87 D(23,19,22,27) -61.3881 estimate D2E/DX2 ! ! D88 D(24,19,22,25) -58.6342 estimate D2E/DX2 ! ! D89 D(24,19,22,26) 61.3821 estimate D2E/DX2 ! ! D90 D(24,19,22,27) -178.6508 estimate D2E/DX2 ! ! D91 D(1,28,29,32) 179.9928 estimate D2E/DX2 ! ! D92 D(1,28,29,33) -58.6375 estimate D2E/DX2 ! ! D93 D(1,28,29,34) 59.905 estimate D2E/DX2 ! ! D94 D(30,28,29,32) -59.9967 estimate D2E/DX2 ! ! D95 D(30,28,29,33) 61.373 estimate D2E/DX2 ! ! D96 D(30,28,29,34) 179.9156 estimate D2E/DX2 ! ! D97 D(31,28,29,32) 59.9922 estimate D2E/DX2 ! ! D98 D(31,28,29,33) -178.6381 estimate D2E/DX2 ! ! D99 D(31,28,29,34) -60.0955 estimate D2E/DX2 ! ! D100 D(28,29,32,35) 179.9973 estimate D2E/DX2 ! ! D101 D(28,29,32,36) -58.4866 estimate D2E/DX2 ! ! D102 D(28,29,32,37) 58.4842 estimate D2E/DX2 ! ! D103 D(33,29,32,35) 58.4834 estimate D2E/DX2 ! ! D104 D(33,29,32,36) 179.9995 estimate D2E/DX2 ! ! D105 D(33,29,32,37) -63.0297 estimate D2E/DX2 ! ! D106 D(34,29,32,35) -59.3463 estimate D2E/DX2 ! ! D107 D(34,29,32,36) 62.1698 estimate D2E/DX2 ! ! D108 D(34,29,32,37) 179.1406 estimate D2E/DX2 ! ! D109 D(29,32,35,38) 179.9991 estimate D2E/DX2 ! ! D110 D(29,32,35,39) -59.9846 estimate D2E/DX2 ! ! D111 D(29,32,35,40) 59.9826 estimate D2E/DX2 ! ! D112 D(36,32,35,38) 58.6285 estimate D2E/DX2 ! ! D113 D(36,32,35,39) 178.6448 estimate D2E/DX2 ! ! D114 D(36,32,35,40) -61.3881 estimate D2E/DX2 ! ! D115 D(37,32,35,38) -58.6342 estimate D2E/DX2 ! ! D116 D(37,32,35,39) 61.3821 estimate D2E/DX2 ! ! D117 D(37,32,35,40) -178.6508 estimate D2E/DX2 ! ! D118 D(1,41,42,45) 179.9928 estimate D2E/DX2 ! ! D119 D(1,41,42,46) -58.6375 estimate D2E/DX2 ! ! D120 D(1,41,42,47) 59.905 estimate D2E/DX2 ! ! D121 D(43,41,42,45) -59.9967 estimate D2E/DX2 ! ! D122 D(43,41,42,46) 61.373 estimate D2E/DX2 ! ! D123 D(43,41,42,47) 179.9156 estimate D2E/DX2 ! ! D124 D(44,41,42,45) 59.9922 estimate D2E/DX2 ! ! D125 D(44,41,42,46) -178.6381 estimate D2E/DX2 ! ! D126 D(44,41,42,47) -60.0955 estimate D2E/DX2 ! ! D127 D(41,42,45,48) 179.9973 estimate D2E/DX2 ! ! D128 D(41,42,45,49) -58.4866 estimate D2E/DX2 ! ! D129 D(41,42,45,50) 58.4842 estimate D2E/DX2 ! ! D130 D(46,42,45,48) 58.4834 estimate D2E/DX2 ! ! D131 D(46,42,45,49) 179.9995 estimate D2E/DX2 ! ! D132 D(46,42,45,50) -63.0297 estimate D2E/DX2 ! ! D133 D(47,42,45,48) -59.3463 estimate D2E/DX2 ! ! D134 D(47,42,45,49) 62.1698 estimate D2E/DX2 ! ! D135 D(47,42,45,50) 179.1406 estimate D2E/DX2 ! ! D136 D(42,45,48,51) 179.9991 estimate D2E/DX2 ! ! D137 D(42,45,48,52) -59.9846 estimate D2E/DX2 ! ! D138 D(42,45,48,53) 59.9826 estimate D2E/DX2 ! ! D139 D(49,45,48,51) 58.6285 estimate D2E/DX2 ! ! D140 D(49,45,48,52) 178.6448 estimate D2E/DX2 ! ! D141 D(49,45,48,53) -61.3881 estimate D2E/DX2 ! ! D142 D(50,45,48,51) -58.6342 estimate D2E/DX2 ! ! D143 D(50,45,48,52) 61.3821 estimate D2E/DX2 ! ! D144 D(50,45,48,53) -178.6508 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 308 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.199244 -0.345760 -0.447955 2 6 0 0.638969 -1.396889 -1.042450 3 6 0 2.096760 -1.108102 -0.794160 4 1 0 0.426361 -1.439966 -2.138108 5 1 0 0.348567 -2.376608 -0.591469 6 6 0 2.986906 -2.175297 -1.395564 7 1 0 2.363513 -0.110039 -1.232247 8 1 0 2.286689 -1.067917 0.311068 9 6 0 4.444708 -1.886450 -1.147313 10 1 0 2.720169 -3.173336 -0.957482 11 1 0 2.797773 -2.239401 -2.499772 12 1 0 5.081616 -2.684906 -1.598718 13 1 0 4.734958 -0.906660 -1.598235 14 1 0 4.657132 -1.843114 -0.051611 15 6 0 0.139945 0.951152 -1.051172 16 6 0 -0.993580 1.926849 -0.868595 17 1 0 0.351668 0.790912 -2.136078 18 1 0 1.070910 1.332858 -0.566229 19 6 0 -0.673327 3.274456 -1.480433 20 1 0 -1.925034 1.515442 -1.340131 21 1 0 -1.189511 2.071160 0.226852 22 6 0 -1.806904 4.250125 -1.297897 23 1 0 0.258098 3.685860 -1.008903 24 1 0 -0.459081 3.145504 -2.574338 25 1 0 -1.549373 5.235431 -1.755935 26 1 0 -2.737835 3.868255 -1.782776 27 1 0 -2.018721 4.410060 -0.212945 28 6 0 -1.615717 -0.647735 -0.699583 29 6 0 -2.148250 -1.581795 0.355945 30 1 0 -1.703572 -1.107336 -1.713769 31 1 0 -2.186153 0.312561 -0.700630 32 6 0 -3.607699 -1.911837 0.123500 33 1 0 -1.547704 -2.529712 0.358526 34 1 0 -2.048710 -1.100955 1.364956 35 6 0 -4.140195 -2.845958 1.179016 36 1 0 -4.208234 -0.963946 0.120929 37 1 0 -3.727085 -2.379830 -0.889361 38 1 0 -5.216246 -3.075358 0.988125 39 1 0 -3.569606 -3.806162 1.180043 40 1 0 -4.052018 -2.386354 2.193192 41 6 0 0.039826 -0.289566 1.001386 42 6 0 1.053761 0.777049 1.324596 43 1 0 0.400186 -1.291576 1.338494 44 1 0 -0.931318 -0.077991 1.510975 45 6 0 1.321405 0.859345 2.812731 46 1 0 2.013536 0.561086 0.784781 47 1 0 0.672094 1.773156 0.976285 48 6 0 2.335401 1.925935 3.135912 49 1 0 0.361658 1.075313 3.352535 50 1 0 1.689395 -0.134841 3.180611 51 1 0 2.517038 1.968879 4.236872 52 1 0 3.306456 1.714313 2.626174 53 1 0 1.975046 2.927861 2.798492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3389309 0.2849922 0.2262095 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1397.2915786864 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 1.76D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.900418064 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59988 -10.38394 -10.37906 -10.37453 -10.37190 Alpha occ. eigenvalues -- -10.33003 -10.32829 -10.32493 -10.32486 -10.30746 Alpha occ. eigenvalues -- -10.30608 -10.30562 -10.30386 -10.28476 -10.28450 Alpha occ. eigenvalues -- -10.28404 -10.28162 -1.19056 -0.96017 -0.95758 Alpha occ. eigenvalues -- -0.94913 -0.92407 -0.87796 -0.87569 -0.87413 Alpha occ. eigenvalues -- -0.82847 -0.79019 -0.78163 -0.77435 -0.72042 Alpha occ. eigenvalues -- -0.71305 -0.71137 -0.70353 -0.69503 -0.66928 Alpha occ. eigenvalues -- -0.65959 -0.65257 -0.62995 -0.61842 -0.60000 Alpha occ. eigenvalues -- -0.59314 -0.56448 -0.56226 -0.55657 -0.54633 Alpha occ. eigenvalues -- -0.54340 -0.54278 -0.54118 -0.53534 -0.52315 Alpha occ. eigenvalues -- -0.51658 -0.51043 -0.50282 -0.49166 -0.48418 Alpha occ. eigenvalues -- -0.48010 -0.47312 -0.46740 -0.46361 -0.45917 Alpha occ. eigenvalues -- -0.45720 -0.45208 -0.44982 -0.44772 -0.44524 Alpha occ. eigenvalues -- -0.44241 -0.44119 -0.43946 -0.43581 Alpha virt. eigenvalues -- -0.08025 -0.07452 -0.05773 -0.05537 -0.04580 Alpha virt. eigenvalues -- -0.03903 -0.03054 -0.02653 -0.01807 -0.00901 Alpha virt. eigenvalues -- 0.00072 0.00395 0.00629 0.01224 0.01578 Alpha virt. eigenvalues -- 0.02307 0.02613 0.03173 0.03759 0.04334 Alpha virt. eigenvalues -- 0.04702 0.04801 0.05326 0.05526 0.05919 Alpha virt. eigenvalues -- 0.06531 0.06826 0.07143 0.07478 0.07617 Alpha virt. eigenvalues -- 0.07854 0.08011 0.08248 0.08485 0.08737 Alpha virt. eigenvalues -- 0.09306 0.09595 0.10674 0.11160 0.11783 Alpha virt. eigenvalues -- 0.12361 0.13652 0.14053 0.14279 0.14849 Alpha virt. eigenvalues -- 0.15012 0.15939 0.16648 0.17783 0.18546 Alpha virt. eigenvalues -- 0.18946 0.19565 0.34451 0.35278 0.35999 Alpha virt. eigenvalues -- 0.37237 0.37736 0.38745 0.40288 0.41066 Alpha virt. eigenvalues -- 0.41790 0.42668 0.43458 0.43804 0.44131 Alpha virt. eigenvalues -- 0.44789 0.45349 0.45764 0.46557 0.47594 Alpha virt. eigenvalues -- 0.47987 0.48578 0.49544 0.50709 0.51394 Alpha virt. eigenvalues -- 0.52276 0.52749 0.53822 0.54533 0.55523 Alpha virt. eigenvalues -- 0.56323 0.57045 0.58002 0.59825 0.60114 Alpha virt. eigenvalues -- 0.60769 0.61619 0.62513 0.63225 0.64664 Alpha virt. eigenvalues -- 0.65472 0.65994 0.67117 0.67880 0.68128 Alpha virt. eigenvalues -- 0.69233 0.69750 0.69890 0.70319 0.71393 Alpha virt. eigenvalues -- 0.71891 0.72368 0.73483 0.74071 0.74442 Alpha virt. eigenvalues -- 0.75300 0.75738 0.75995 0.76614 0.76858 Alpha virt. eigenvalues -- 0.77073 0.77333 0.78109 0.78767 0.79919 Alpha virt. eigenvalues -- 0.80095 0.80569 0.80737 0.81041 0.81278 Alpha virt. eigenvalues -- 0.82197 0.82568 0.82911 0.83651 0.84015 Alpha virt. eigenvalues -- 0.84476 0.85383 0.86480 0.87176 0.87343 Alpha virt. eigenvalues -- 0.88453 0.90545 0.91380 0.93362 0.94684 Alpha virt. eigenvalues -- 0.97471 0.99554 1.01854 1.03690 1.04961 Alpha virt. eigenvalues -- 1.06271 1.10711 1.13329 1.15585 1.19623 Alpha virt. eigenvalues -- 1.21368 1.22545 1.23273 1.25058 1.25548 Alpha virt. eigenvalues -- 1.27487 1.27699 1.28744 1.33068 1.34300 Alpha virt. eigenvalues -- 1.35337 1.38544 1.38763 1.40117 1.42088 Alpha virt. eigenvalues -- 1.45493 1.46359 1.47315 1.48286 1.50127 Alpha virt. eigenvalues -- 1.51689 1.52595 1.54000 1.55747 1.56888 Alpha virt. eigenvalues -- 1.57529 1.58232 1.58651 1.59413 1.59520 Alpha virt. eigenvalues -- 1.60813 1.63108 1.64793 1.66014 1.67961 Alpha virt. eigenvalues -- 1.69843 1.73312 1.74018 1.74497 1.75139 Alpha virt. eigenvalues -- 1.75681 1.76074 1.77054 1.78398 1.78768 Alpha virt. eigenvalues -- 1.79217 1.80091 1.81052 1.81713 1.83157 Alpha virt. eigenvalues -- 1.83955 1.84152 1.85193 1.85949 1.87268 Alpha virt. eigenvalues -- 1.88815 1.89329 1.90148 1.90955 1.91291 Alpha virt. eigenvalues -- 1.92859 1.92936 1.93122 1.93304 1.93657 Alpha virt. eigenvalues -- 1.93862 1.94018 1.94201 1.94832 1.95725 Alpha virt. eigenvalues -- 1.96419 1.96606 1.97319 1.97689 1.97921 Alpha virt. eigenvalues -- 1.98773 1.99784 2.00646 2.02155 2.02818 Alpha virt. eigenvalues -- 2.05722 2.06213 2.06754 2.09549 2.10443 Alpha virt. eigenvalues -- 2.11172 2.11666 2.12439 2.14182 2.14333 Alpha virt. eigenvalues -- 2.14962 2.15406 2.16667 2.17037 2.18219 Alpha virt. eigenvalues -- 2.18643 2.19251 2.20298 2.21095 2.22856 Alpha virt. eigenvalues -- 2.23791 2.24947 2.25649 2.27709 2.28421 Alpha virt. eigenvalues -- 2.28888 2.29880 2.32229 2.33031 2.34343 Alpha virt. eigenvalues -- 2.35483 2.36055 2.36587 2.37485 2.40772 Alpha virt. eigenvalues -- 2.41419 2.41972 2.44675 2.45165 2.46245 Alpha virt. eigenvalues -- 2.48275 2.49694 2.51054 2.51921 2.53600 Alpha virt. eigenvalues -- 2.54221 2.55159 2.55964 2.57298 2.57832 Alpha virt. eigenvalues -- 2.58323 2.58771 2.59600 2.60353 2.61374 Alpha virt. eigenvalues -- 2.62569 2.63163 2.64174 2.65398 2.66318 Alpha virt. eigenvalues -- 2.66742 2.68167 2.69147 2.69703 2.70414 Alpha virt. eigenvalues -- 2.71195 2.71896 2.72346 2.74165 2.74513 Alpha virt. eigenvalues -- 2.75047 2.75167 2.75245 2.75538 2.75742 Alpha virt. eigenvalues -- 2.76853 2.77772 2.78410 2.78841 2.79864 Alpha virt. eigenvalues -- 2.81188 2.81480 2.82041 2.82695 2.85771 Alpha virt. eigenvalues -- 2.87945 2.91374 2.94200 3.02117 3.03086 Alpha virt. eigenvalues -- 3.03306 3.03416 3.06698 3.09236 3.10597 Alpha virt. eigenvalues -- 3.12015 3.12441 3.13066 3.13483 3.13985 Alpha virt. eigenvalues -- 3.14925 3.16138 3.16801 3.17046 3.21291 Alpha virt. eigenvalues -- 3.22173 3.23240 3.23812 3.28037 3.29396 Alpha virt. eigenvalues -- 3.31541 3.32729 3.33606 3.33903 3.33932 Alpha virt. eigenvalues -- 3.34019 3.38042 3.39168 3.40169 3.41283 Alpha virt. eigenvalues -- 3.41300 3.41643 3.43099 3.43260 4.15413 Alpha virt. eigenvalues -- 4.19504 4.20030 4.20895 4.31033 4.34057 Alpha virt. eigenvalues -- 4.34839 4.35818 4.36667 4.47017 4.48172 Alpha virt. eigenvalues -- 4.49307 4.49799 4.60886 4.61906 4.66547 Alpha virt. eigenvalues -- 4.72155 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.393511 2 C -0.073876 3 C -0.220641 4 H 0.154659 5 H 0.153856 6 C -0.187400 7 H 0.128632 8 H 0.130137 9 C -0.317115 10 H 0.111109 11 H 0.111528 12 H 0.132931 13 H 0.113315 14 H 0.111398 15 C -0.070073 16 C -0.230860 17 H 0.144200 18 H 0.173766 19 C -0.190624 20 H 0.140457 21 H 0.121555 22 C -0.316368 23 H 0.109805 24 H 0.115438 25 H 0.132701 26 H 0.114118 27 H 0.112453 28 C -0.069902 29 C -0.199006 30 H 0.149403 31 H 0.158828 32 C -0.188834 33 H 0.114484 34 H 0.122650 35 C -0.316825 36 H 0.109673 37 H 0.110887 38 H 0.131141 39 H 0.113986 40 H 0.112021 41 C -0.067036 42 C -0.235283 43 H 0.161295 44 H 0.156842 45 C -0.192193 46 H 0.131339 47 H 0.126708 48 C -0.316236 49 H 0.110123 50 H 0.107950 51 H 0.132274 52 H 0.112449 53 H 0.111675 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.393511 2 C 0.234639 3 C 0.038127 6 C 0.035237 9 C 0.040529 15 C 0.247894 16 C 0.031151 19 C 0.034618 22 C 0.042904 28 C 0.238329 29 C 0.038127 32 C 0.031725 35 C 0.040322 41 C 0.251101 42 C 0.022764 45 C 0.025881 48 C 0.040162 Electronic spatial extent (au): = 6110.4748 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4788 Y= -0.7973 Z= -1.2383 Tot= 1.5486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.2160 YY= -94.7333 ZZ= -99.5972 XY= -0.7889 XZ= 0.2706 YZ= 0.5198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2995 YY= 0.7822 ZZ= -4.0817 XY= -0.7889 XZ= 0.2706 YZ= 0.5198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1006 YYY= 10.8022 ZZZ= 2.8431 XYY= -7.0516 XXY= -27.2483 XXZ= -4.4684 XZZ= 7.8483 YZZ= 5.7050 YYZ= -12.7452 XYZ= 12.1449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3498.6901 YYYY= -2758.7409 ZZZZ= -1526.5644 XXXY= 15.4449 XXXZ= -39.8538 YYYX= -28.3427 YYYZ= -37.4306 ZZZX= 27.4990 ZZZY= 25.7512 XXYY= -1025.4821 XXZZ= -852.1169 YYZZ= -722.5830 XXYZ= 15.1369 YYXZ= 0.1183 ZZXY= -3.0703 N-N= 1.397291578686D+03 E-N=-4.358773917238D+03 KE= 6.792667713273D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004487142 -0.001531265 -0.011866627 2 6 -0.031930179 0.004865681 -0.008209665 3 6 -0.003454494 -0.005351102 0.014850004 4 1 0.005686880 0.007172666 0.011085645 5 1 0.004889131 -0.014269150 -0.000967313 6 6 -0.013887044 0.008713804 -0.018338731 7 1 -0.008981676 0.015492493 0.002520181 8 1 -0.012722352 -0.009938842 -0.014810308 9 6 -0.011140317 -0.009673360 0.016739152 10 1 0.004181798 -0.013529022 -0.001502871 11 1 0.003709000 0.008083576 0.010962882 12 1 0.014730315 -0.001454002 0.002573817 13 1 -0.005693170 0.012005395 0.001486336 14 1 -0.005693259 -0.007319217 -0.009525853 15 6 -0.002959451 -0.044799686 -0.011870453 16 6 0.017003707 -0.004966392 -0.003743824 17 1 0.009131872 0.008851462 0.005760521 18 1 -0.003198665 -0.000808444 -0.034084756 19 6 -0.012840671 -0.019322719 0.007899496 20 1 0.009448923 -0.023802453 0.018778614 21 1 -0.006161987 -0.005175491 -0.012727506 22 6 0.020823453 -0.004485818 -0.006809644 23 1 -0.000579445 0.003311878 -0.013448685 24 1 0.007513000 0.007262456 0.009900200 25 1 -0.002339112 0.014792041 -0.001103096 26 1 0.001517659 -0.005441309 0.012129185 27 1 -0.005913233 -0.008137532 -0.008788685 28 6 0.007618842 0.020471930 -0.035155752 29 6 -0.004622671 0.018405998 0.003138545 30 1 0.010070562 0.000772466 0.010270161 31 1 -0.026405051 0.025498323 0.003337024 32 6 0.003283231 -0.010863030 -0.021331089 33 1 0.015108192 -0.000978968 -0.001755448 34 1 -0.014125586 0.007027569 -0.022883552 35 6 0.002150752 0.022246221 -0.000063883 36 1 -0.013420869 0.003729623 0.001964725 37 1 0.010246023 0.002111688 0.009577925 38 1 -0.005087472 -0.004309223 0.013385733 39 1 0.012854835 -0.002522306 -0.003151971 40 1 -0.008223290 -0.000363457 -0.010445268 41 6 0.017488699 0.015075721 0.034141386 42 6 0.008566139 -0.010207325 0.020539485 43 1 0.014388809 -0.006978239 -0.005723791 44 1 -0.015168456 -0.017736919 0.015391100 45 6 0.001226482 0.024965919 0.001787148 46 1 0.024237208 0.007988959 0.002267130 47 1 -0.009146869 0.015555200 0.016193534 48 6 0.005551094 -0.011614080 0.018104120 49 1 -0.012558522 -0.005488578 0.003539706 50 1 0.010981905 -0.007185069 -0.004299637 51 1 -0.004581239 -0.009579912 -0.010603071 52 1 0.011937361 0.005873180 -0.001323386 53 1 -0.009023648 0.007558665 0.006211111 ------------------------------------------------------------------- Cartesian Forces: Max 0.044799686 RMS 0.012653654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115283282 RMS 0.018452621 Search for a local minimum. Step number 1 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00577 0.00577 0.00577 0.00577 0.00677 Eigenvalues --- 0.00677 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00677 0.00677 0.00766 0.00766 0.00766 Eigenvalues --- 0.00766 0.03850 0.03850 0.03850 0.03850 Eigenvalues --- 0.03895 0.03895 0.03895 0.03895 0.04083 Eigenvalues --- 0.04083 0.04083 0.04083 0.05058 0.05058 Eigenvalues --- 0.05058 0.05058 0.05094 0.05094 0.05094 Eigenvalues --- 0.05094 0.05162 0.05162 0.05162 0.05162 Eigenvalues --- 0.05172 0.05172 0.05172 0.05796 0.05796 Eigenvalues --- 0.05796 0.05796 0.05820 0.05820 0.05820 Eigenvalues --- 0.05820 0.08110 0.08110 0.08110 0.08110 Eigenvalues --- 0.08239 0.08239 0.08239 0.08239 0.08282 Eigenvalues --- 0.08282 0.08282 0.08282 0.11972 0.11972 Eigenvalues --- 0.11972 0.11972 0.12101 0.12101 0.12101 Eigenvalues --- 0.12101 0.12133 0.12133 0.12133 0.12133 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21903 Eigenvalues --- 0.21903 0.21903 0.21903 0.21920 0.21920 Eigenvalues --- 0.21920 0.21920 0.21951 0.21951 0.21951 Eigenvalues --- 0.21951 0.30927 0.30927 0.30927 0.30927 Eigenvalues --- 0.31347 0.31347 0.31347 0.31347 0.31347 Eigenvalues --- 0.31347 0.31347 0.31347 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31681 0.31681 0.31681 0.31681 Eigenvalues --- 0.31683 0.31683 0.31683 0.31683 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31878 0.31878 0.31878 0.31878 Eigenvalues --- 0.31904 0.31904 0.31904 0.31904 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 RFO step: Lambda=-2.21655687D-01 EMin= 5.77451037D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.20322870 RMS(Int)= 0.00399706 Iteration 2 RMS(Cart)= 0.01325467 RMS(Int)= 0.00022933 Iteration 3 RMS(Cart)= 0.00008777 RMS(Int)= 0.00022860 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.06031 0.00000 0.04900 0.04900 2.82689 R2 2.77790 0.08840 0.00000 0.07182 0.07182 2.84972 R3 2.77790 0.07806 0.00000 0.06342 0.06342 2.84132 R4 2.77790 0.09700 0.00000 0.07881 0.07881 2.85671 R5 2.84728 0.01897 0.00000 0.01657 0.01657 2.86386 R6 2.11069 -0.01429 0.00000 -0.01244 -0.01244 2.09824 R7 2.11072 -0.01505 0.00000 -0.01310 -0.01310 2.09762 R8 2.86152 0.01387 0.00000 0.01229 0.01229 2.87381 R9 2.12055 -0.01757 0.00000 -0.01545 -0.01545 2.10510 R10 2.12055 -0.02098 0.00000 -0.01844 -0.01844 2.10211 R11 2.84731 0.01488 0.00000 0.01300 0.01300 2.86032 R12 2.12049 -0.01411 0.00000 -0.01240 -0.01240 2.10809 R13 2.12050 -0.01396 0.00000 -0.01227 -0.01227 2.10823 R14 2.11020 -0.01473 0.00000 -0.01282 -0.01282 2.09738 R15 2.11072 -0.01315 0.00000 -0.01144 -0.01144 2.09927 R16 2.11072 -0.01307 0.00000 -0.01137 -0.01137 2.09934 R17 2.84728 0.02780 0.00000 0.02428 0.02428 2.87157 R18 2.11069 -0.01370 0.00000 -0.01193 -0.01193 2.09876 R19 2.11072 -0.03138 0.00000 -0.02732 -0.02732 2.08340 R20 2.86152 0.01413 0.00000 0.01252 0.01252 2.87404 R21 2.12055 -0.02595 0.00000 -0.02281 -0.02281 2.09774 R22 2.12055 -0.01399 0.00000 -0.01230 -0.01230 2.10825 R23 2.84731 0.01492 0.00000 0.01303 0.01303 2.86035 R24 2.12049 -0.01367 0.00000 -0.01202 -0.01202 2.10848 R25 2.12050 -0.01424 0.00000 -0.01252 -0.01252 2.10798 R26 2.11020 -0.01473 0.00000 -0.01281 -0.01281 2.09738 R27 2.11072 -0.01317 0.00000 -0.01146 -0.01146 2.09926 R28 2.11072 -0.01312 0.00000 -0.01142 -0.01142 2.09930 R29 2.84728 0.02895 0.00000 0.02529 0.02529 2.87257 R30 2.11069 -0.01416 0.00000 -0.01233 -0.01233 2.09836 R31 2.11072 -0.03384 0.00000 -0.02946 -0.02946 2.08126 R32 2.86152 0.01362 0.00000 0.01207 0.01207 2.87359 R33 2.12055 -0.01448 0.00000 -0.01273 -0.01273 2.10781 R34 2.12055 -0.02486 0.00000 -0.02185 -0.02185 2.09870 R35 2.84731 0.01487 0.00000 0.01300 0.01300 2.86031 R36 2.12049 -0.01394 0.00000 -0.01225 -0.01225 2.10824 R37 2.12050 -0.01400 0.00000 -0.01231 -0.01231 2.10820 R38 2.11020 -0.01466 0.00000 -0.01276 -0.01276 2.09744 R39 2.11072 -0.01326 0.00000 -0.01154 -0.01154 2.09918 R40 2.11072 -0.01307 0.00000 -0.01138 -0.01138 2.09934 R41 2.84728 0.03182 0.00000 0.02780 0.02780 2.87509 R42 2.11069 -0.01634 0.00000 -0.01422 -0.01422 2.09646 R43 2.11072 -0.02547 0.00000 -0.02217 -0.02217 2.08855 R44 2.86152 0.01432 0.00000 0.01269 0.01269 2.87420 R45 2.12055 -0.02359 0.00000 -0.02074 -0.02074 2.09981 R46 2.12055 -0.02150 0.00000 -0.01890 -0.01890 2.10165 R47 2.84731 0.01488 0.00000 0.01300 0.01300 2.86031 R48 2.12049 -0.01398 0.00000 -0.01229 -0.01229 2.10820 R49 2.12050 -0.01361 0.00000 -0.01197 -0.01197 2.10853 R50 2.11020 -0.01471 0.00000 -0.01279 -0.01279 2.09740 R51 2.11072 -0.01313 0.00000 -0.01143 -0.01143 2.09929 R52 2.11072 -0.01309 0.00000 -0.01139 -0.01139 2.09933 A1 1.91063 -0.01225 0.00000 -0.01789 -0.01778 1.89285 A2 1.91063 -0.02738 0.00000 -0.04245 -0.04224 1.86839 A3 1.91063 0.01478 0.00000 0.01756 0.01751 1.92814 A4 1.91063 0.02086 0.00000 0.02803 0.02748 1.93812 A5 1.91063 0.00621 0.00000 0.01536 0.01522 1.92585 A6 1.91063 -0.00221 0.00000 -0.00061 -0.00090 1.90973 A7 1.92623 0.07604 0.00000 0.08274 0.08297 2.00920 A8 1.89205 -0.02601 0.00000 -0.02788 -0.02789 1.86415 A9 1.89195 -0.02189 0.00000 -0.02164 -0.02172 1.87023 A10 1.93180 -0.01983 0.00000 -0.02025 -0.02007 1.91173 A11 1.93172 -0.02125 0.00000 -0.02164 -0.02170 1.91002 A12 1.88889 0.01147 0.00000 0.00696 0.00622 1.89511 A13 1.94790 -0.00280 0.00000 -0.00311 -0.00310 1.94480 A14 1.91361 0.00374 0.00000 0.00537 0.00535 1.91896 A15 1.91020 0.00380 0.00000 0.00548 0.00547 1.91567 A16 1.90927 -0.00225 0.00000 -0.00391 -0.00391 1.90536 A17 1.89327 -0.00231 0.00000 -0.00400 -0.00399 1.88928 A18 1.88854 -0.00018 0.00000 0.00016 0.00013 1.88867 A19 1.94788 0.00468 0.00000 0.00529 0.00529 1.95318 A20 1.90927 -0.00142 0.00000 -0.00147 -0.00147 1.90780 A21 1.90922 -0.00096 0.00000 -0.00079 -0.00080 1.90843 A22 1.91365 -0.00094 0.00000 -0.00079 -0.00079 1.91285 A23 1.91363 -0.00121 0.00000 -0.00113 -0.00113 1.91250 A24 1.86847 -0.00038 0.00000 -0.00140 -0.00140 1.86707 A25 1.92641 0.00316 0.00000 0.00386 0.00386 1.93027 A26 1.93165 0.00234 0.00000 0.00290 0.00290 1.93455 A27 1.93165 0.00237 0.00000 0.00293 0.00293 1.93458 A28 1.89212 -0.00295 0.00000 -0.00366 -0.00367 1.88845 A29 1.89212 -0.00297 0.00000 -0.00370 -0.00370 1.88842 A30 1.88870 -0.00227 0.00000 -0.00273 -0.00273 1.88597 A31 1.92623 0.10203 0.00000 0.11151 0.11182 2.03805 A32 1.89205 -0.02971 0.00000 -0.02885 -0.02907 1.86298 A33 1.89195 -0.02890 0.00000 -0.02886 -0.02852 1.86343 A34 1.93180 -0.02608 0.00000 -0.02585 -0.02617 1.90563 A35 1.93172 -0.03234 0.00000 -0.03559 -0.03564 1.89608 A36 1.88889 0.01315 0.00000 0.00556 0.00424 1.89312 A37 1.94790 -0.00677 0.00000 -0.00735 -0.00733 1.94057 A38 1.91361 0.01240 0.00000 0.01728 0.01722 1.93083 A39 1.91020 0.00273 0.00000 0.00409 0.00405 1.91425 A40 1.90927 -0.00841 0.00000 -0.01321 -0.01317 1.89610 A41 1.89327 0.00130 0.00000 0.00014 0.00015 1.89342 A42 1.88854 -0.00125 0.00000 -0.00098 -0.00109 1.88745 A43 1.94788 0.00458 0.00000 0.00519 0.00519 1.95307 A44 1.90927 -0.00070 0.00000 -0.00044 -0.00044 1.90883 A45 1.90922 -0.00155 0.00000 -0.00167 -0.00167 1.90755 A46 1.91365 -0.00130 0.00000 -0.00125 -0.00125 1.91240 A47 1.91363 -0.00076 0.00000 -0.00058 -0.00058 1.91305 A48 1.86847 -0.00048 0.00000 -0.00155 -0.00155 1.86692 A49 1.92641 0.00313 0.00000 0.00383 0.00382 1.93023 A50 1.93165 0.00225 0.00000 0.00278 0.00277 1.93442 A51 1.93165 0.00250 0.00000 0.00311 0.00310 1.93475 A52 1.89212 -0.00291 0.00000 -0.00363 -0.00364 1.88848 A53 1.89212 -0.00297 0.00000 -0.00367 -0.00368 1.88844 A54 1.88870 -0.00231 0.00000 -0.00280 -0.00280 1.88590 A55 1.92623 0.07126 0.00000 0.07758 0.07773 2.00397 A56 1.89205 -0.02626 0.00000 -0.02978 -0.02913 1.86292 A57 1.89195 -0.00986 0.00000 -0.00299 -0.00315 1.88880 A58 1.93180 -0.02552 0.00000 -0.03111 -0.03080 1.90100 A59 1.93172 -0.02195 0.00000 -0.02209 -0.02302 1.90870 A60 1.88889 0.01131 0.00000 0.00735 0.00672 1.89561 A61 1.94790 -0.00528 0.00000 -0.00549 -0.00547 1.94243 A62 1.91361 0.00298 0.00000 0.00408 0.00405 1.91766 A63 1.91020 0.01011 0.00000 0.01456 0.01454 1.92474 A64 1.90927 -0.00063 0.00000 -0.00249 -0.00249 1.90678 A65 1.89327 -0.00481 0.00000 -0.00760 -0.00758 1.88570 A66 1.88854 -0.00238 0.00000 -0.00313 -0.00321 1.88534 A67 1.94788 0.00474 0.00000 0.00536 0.00536 1.95324 A68 1.90927 -0.00170 0.00000 -0.00188 -0.00188 1.90739 A69 1.90922 -0.00066 0.00000 -0.00035 -0.00035 1.90887 A70 1.91365 -0.00084 0.00000 -0.00069 -0.00069 1.91296 A71 1.91363 -0.00137 0.00000 -0.00131 -0.00131 1.91232 A72 1.86847 -0.00040 0.00000 -0.00143 -0.00143 1.86704 A73 1.92641 0.00316 0.00000 0.00387 0.00387 1.93027 A74 1.93165 0.00231 0.00000 0.00287 0.00286 1.93451 A75 1.93165 0.00237 0.00000 0.00294 0.00293 1.93458 A76 1.89212 -0.00291 0.00000 -0.00361 -0.00362 1.88850 A77 1.89212 -0.00295 0.00000 -0.00366 -0.00367 1.88845 A78 1.88870 -0.00231 0.00000 -0.00279 -0.00280 1.88590 A79 1.92623 0.11528 0.00000 0.12546 0.12598 2.05221 A80 1.89205 -0.03791 0.00000 -0.03861 -0.03875 1.85330 A81 1.89195 -0.02660 0.00000 -0.02385 -0.02303 1.86892 A82 1.93180 -0.02767 0.00000 -0.02730 -0.02747 1.90433 A83 1.93172 -0.04304 0.00000 -0.04930 -0.04972 1.88200 A84 1.88889 0.01804 0.00000 0.01155 0.00986 1.89875 A85 1.94790 -0.00837 0.00000 -0.00912 -0.00909 1.93881 A86 1.91361 0.00984 0.00000 0.01396 0.01390 1.92751 A87 1.91020 0.00671 0.00000 0.00916 0.00908 1.91929 A88 1.90927 -0.00362 0.00000 -0.00657 -0.00653 1.90274 A89 1.89327 -0.00318 0.00000 -0.00653 -0.00650 1.88677 A90 1.88854 -0.00135 0.00000 -0.00090 -0.00104 1.88751 A91 1.94788 0.00424 0.00000 0.00484 0.00484 1.95272 A92 1.90927 -0.00119 0.00000 -0.00118 -0.00118 1.90809 A93 1.90922 -0.00059 0.00000 -0.00031 -0.00031 1.90891 A94 1.91365 -0.00086 0.00000 -0.00076 -0.00076 1.91288 A95 1.91363 -0.00122 0.00000 -0.00120 -0.00120 1.91243 A96 1.86847 -0.00059 0.00000 -0.00167 -0.00167 1.86680 A97 1.92641 0.00321 0.00000 0.00393 0.00393 1.93034 A98 1.93165 0.00244 0.00000 0.00303 0.00302 1.93467 A99 1.93165 0.00231 0.00000 0.00286 0.00286 1.93450 A100 1.89212 -0.00299 0.00000 -0.00370 -0.00370 1.88841 A101 1.89212 -0.00296 0.00000 -0.00368 -0.00369 1.88843 A102 1.88870 -0.00234 0.00000 -0.00284 -0.00284 1.88586 D1 1.04878 0.00276 0.00000 0.00721 0.00681 1.05559 D2 -1.06957 -0.00307 0.00000 -0.00105 -0.00116 -1.07073 D3 -3.11621 0.00946 0.00000 0.01771 0.01725 -3.09895 D4 -3.14001 0.00404 0.00000 0.00459 0.00488 -3.13513 D5 1.02482 -0.00179 0.00000 -0.00367 -0.00309 1.02173 D6 -1.02181 0.01074 0.00000 0.01509 0.01532 -1.00649 D7 -1.04561 -0.00638 0.00000 -0.01140 -0.01151 -1.05713 D8 3.11922 -0.01222 0.00000 -0.01966 -0.01948 3.09973 D9 1.07258 0.00032 0.00000 -0.00089 -0.00107 1.07151 D10 2.77462 -0.00768 0.00000 -0.00941 -0.00945 2.76517 D11 0.65627 -0.01947 0.00000 -0.02787 -0.02771 0.62856 D12 -1.39037 -0.00309 0.00000 -0.00297 -0.00314 -1.39351 D13 0.68023 0.02059 0.00000 0.03637 0.03660 0.71683 D14 -1.43813 0.00880 0.00000 0.01791 0.01834 -1.41979 D15 2.79842 0.02517 0.00000 0.04281 0.04291 2.84133 D16 -1.41417 0.00672 0.00000 0.01054 0.01028 -1.40388 D17 2.75066 -0.00508 0.00000 -0.00792 -0.00797 2.74269 D18 0.70403 0.01130 0.00000 0.01698 0.01659 0.72062 D19 1.48648 -0.00637 0.00000 -0.01666 -0.01671 1.46977 D20 -0.63187 -0.00210 0.00000 -0.00715 -0.00679 -0.63866 D21 -2.67851 0.00420 0.00000 0.00201 0.00248 -2.67603 D22 -2.70231 -0.02537 0.00000 -0.04740 -0.04790 -2.75021 D23 1.46252 -0.02110 0.00000 -0.03789 -0.03798 1.42454 D24 -0.58411 -0.01480 0.00000 -0.02874 -0.02872 -0.61283 D25 -0.60791 -0.00634 0.00000 -0.01180 -0.01218 -0.62009 D26 -2.72627 -0.00207 0.00000 -0.00229 -0.00226 -2.72853 D27 1.51028 0.00422 0.00000 0.00687 0.00701 1.51729 D28 1.67646 0.01230 0.00000 0.02018 0.01997 1.69644 D29 -0.44189 -0.00048 0.00000 0.00113 0.00154 -0.44035 D30 -2.48853 0.01332 0.00000 0.02152 0.02170 -2.46683 D31 -0.41793 0.01445 0.00000 0.02194 0.02139 -0.39654 D32 -2.53629 0.00168 0.00000 0.00289 0.00296 -2.53333 D33 1.70026 0.01548 0.00000 0.02328 0.02312 1.72338 D34 -2.51233 -0.01355 0.00000 -0.02143 -0.02168 -2.53400 D35 1.65250 -0.02632 0.00000 -0.04047 -0.04011 1.61240 D36 -0.39413 -0.01252 0.00000 -0.02009 -0.01995 -0.41408 D37 3.14147 0.00256 0.00000 0.00469 0.00466 -3.13706 D38 -1.02342 0.00043 0.00000 0.00136 0.00132 -1.02210 D39 1.04554 0.00472 0.00000 0.00803 0.00802 1.05356 D40 -1.04714 0.00670 0.00000 0.01058 0.01050 -1.03664 D41 1.07116 0.00457 0.00000 0.00725 0.00716 1.07832 D42 3.14012 0.00886 0.00000 0.01393 0.01386 -3.12921 D43 1.04706 -0.00579 0.00000 -0.00808 -0.00798 1.03908 D44 -3.11782 -0.00792 0.00000 -0.01141 -0.01132 -3.12914 D45 -1.04886 -0.00363 0.00000 -0.00473 -0.00462 -1.05348 D46 3.14155 -0.00003 0.00000 -0.00001 -0.00001 3.14153 D47 -1.02078 0.00090 0.00000 0.00146 0.00146 -1.01933 D48 1.02074 -0.00093 0.00000 -0.00152 -0.00152 1.01922 D49 1.02073 -0.00138 0.00000 -0.00207 -0.00207 1.01866 D50 3.14158 -0.00045 0.00000 -0.00060 -0.00060 3.14098 D51 -1.10008 -0.00227 0.00000 -0.00358 -0.00358 -1.10366 D52 -1.03579 0.00143 0.00000 0.00223 0.00223 -1.03355 D53 1.08507 0.00236 0.00000 0.00370 0.00370 1.08877 D54 3.12659 0.00053 0.00000 0.00072 0.00072 3.12731 D55 3.14158 -0.00014 0.00000 -0.00022 -0.00022 3.14136 D56 -1.04693 -0.00025 0.00000 -0.00040 -0.00040 -1.04733 D57 1.04689 -0.00001 0.00000 -0.00001 -0.00001 1.04688 D58 1.02326 -0.00080 0.00000 -0.00131 -0.00131 1.02195 D59 3.11794 -0.00091 0.00000 -0.00150 -0.00150 3.11644 D60 -1.07142 -0.00067 0.00000 -0.00110 -0.00110 -1.07253 D61 -1.02336 0.00092 0.00000 0.00150 0.00150 -1.02186 D62 1.07132 0.00081 0.00000 0.00132 0.00132 1.07264 D63 -3.11804 0.00104 0.00000 0.00171 0.00171 -3.11633 D64 3.14147 -0.00313 0.00000 -0.00776 -0.00790 3.13357 D65 -1.02342 -0.00975 0.00000 -0.01750 -0.01770 -1.04112 D66 1.04554 -0.00225 0.00000 -0.00595 -0.00608 1.03946 D67 -1.04714 0.00925 0.00000 0.01201 0.01182 -1.03532 D68 1.07116 0.00262 0.00000 0.00227 0.00201 1.07317 D69 3.14012 0.01013 0.00000 0.01381 0.01364 -3.12943 D70 1.04706 -0.01246 0.00000 -0.02119 -0.02081 1.02625 D71 -3.11782 -0.01908 0.00000 -0.03094 -0.03062 3.13474 D72 -1.04886 -0.01158 0.00000 -0.01939 -0.01900 -1.06786 D73 3.14155 0.00180 0.00000 0.00237 0.00239 -3.13925 D74 -1.02078 0.00269 0.00000 0.00391 0.00392 -1.01686 D75 1.02074 0.00081 0.00000 0.00083 0.00085 1.02159 D76 1.02073 -0.00366 0.00000 -0.00559 -0.00560 1.01513 D77 3.14158 -0.00277 0.00000 -0.00405 -0.00406 3.13753 D78 -1.10008 -0.00464 0.00000 -0.00712 -0.00713 -1.10721 D79 -1.03579 0.00183 0.00000 0.00296 0.00296 -1.03283 D80 1.08507 0.00272 0.00000 0.00450 0.00450 1.08956 D81 3.12659 0.00085 0.00000 0.00143 0.00142 3.12801 D82 3.14158 0.00026 0.00000 0.00042 0.00041 -3.14119 D83 -1.04693 0.00012 0.00000 0.00016 0.00016 -1.04676 D84 1.04689 0.00032 0.00000 0.00051 0.00050 1.04740 D85 1.02326 -0.00098 0.00000 -0.00161 -0.00161 1.02165 D86 3.11794 -0.00113 0.00000 -0.00186 -0.00186 3.11608 D87 -1.07142 -0.00093 0.00000 -0.00152 -0.00152 -1.07294 D88 -1.02336 0.00081 0.00000 0.00134 0.00134 -1.02202 D89 1.07132 0.00066 0.00000 0.00109 0.00109 1.07241 D90 -3.11804 0.00086 0.00000 0.00143 0.00143 -3.11662 D91 3.14147 0.00930 0.00000 0.01712 0.01715 -3.12457 D92 -1.02342 0.00706 0.00000 0.01314 0.01315 -1.01026 D93 1.04554 0.01199 0.00000 0.02048 0.02054 1.06608 D94 -1.04714 0.00634 0.00000 0.01026 0.00996 -1.03718 D95 1.07116 0.00410 0.00000 0.00627 0.00597 1.07713 D96 3.14012 0.00903 0.00000 0.01361 0.01335 -3.12972 D97 1.04706 -0.01052 0.00000 -0.01530 -0.01505 1.03201 D98 -3.11782 -0.01277 0.00000 -0.01928 -0.01905 -3.13687 D99 -1.04886 -0.00784 0.00000 -0.01195 -0.01167 -1.06053 D100 3.14155 -0.00203 0.00000 -0.00311 -0.00311 3.13844 D101 -1.02078 -0.00113 0.00000 -0.00173 -0.00174 -1.02252 D102 1.02074 -0.00296 0.00000 -0.00473 -0.00474 1.01601 D103 1.02073 -0.00189 0.00000 -0.00295 -0.00295 1.01778 D104 3.14158 -0.00099 0.00000 -0.00158 -0.00158 3.14001 D105 -1.10008 -0.00282 0.00000 -0.00458 -0.00458 -1.10465 D106 -1.03579 0.00408 0.00000 0.00657 0.00657 -1.02922 D107 1.08507 0.00498 0.00000 0.00794 0.00794 1.09301 D108 3.12659 0.00315 0.00000 0.00494 0.00494 3.13153 D109 3.14158 -0.00033 0.00000 -0.00053 -0.00053 3.14105 D110 -1.04693 -0.00041 0.00000 -0.00067 -0.00067 -1.04760 D111 1.04689 -0.00024 0.00000 -0.00038 -0.00038 1.04652 D112 1.02326 -0.00074 0.00000 -0.00123 -0.00123 1.02203 D113 3.11794 -0.00083 0.00000 -0.00137 -0.00137 3.11657 D114 -1.07142 -0.00065 0.00000 -0.00108 -0.00108 -1.07250 D115 -1.02336 0.00103 0.00000 0.00167 0.00167 -1.02169 D116 1.07132 0.00095 0.00000 0.00154 0.00154 1.07285 D117 -3.11804 0.00112 0.00000 0.00183 0.00183 -3.11622 D118 3.14147 0.00300 0.00000 0.00471 0.00427 -3.13745 D119 -1.02342 -0.00038 0.00000 -0.00009 -0.00058 -1.02400 D120 1.04554 0.00787 0.00000 0.01262 0.01222 1.05776 D121 -1.04714 0.01274 0.00000 0.02042 0.02015 -1.02699 D122 1.07116 0.00935 0.00000 0.01562 0.01531 1.08647 D123 3.14012 0.01760 0.00000 0.02832 0.02811 -3.11496 D124 1.04706 -0.01089 0.00000 -0.01519 -0.01448 1.03258 D125 -3.11782 -0.01427 0.00000 -0.01998 -0.01932 -3.13715 D126 -1.04886 -0.00602 0.00000 -0.00728 -0.00653 -1.05539 D127 3.14155 0.00120 0.00000 0.00208 0.00208 -3.13956 D128 -1.02078 0.00208 0.00000 0.00349 0.00349 -1.01730 D129 1.02074 0.00035 0.00000 0.00063 0.00062 1.02137 D130 1.02073 -0.00325 0.00000 -0.00505 -0.00506 1.01567 D131 3.14158 -0.00236 0.00000 -0.00364 -0.00364 3.13794 D132 -1.10008 -0.00409 0.00000 -0.00651 -0.00651 -1.10659 D133 -1.03579 0.00223 0.00000 0.00348 0.00349 -1.03230 D134 1.08507 0.00312 0.00000 0.00489 0.00490 1.08997 D135 3.12659 0.00139 0.00000 0.00203 0.00203 3.12863 D136 3.14158 -0.00019 0.00000 -0.00031 -0.00031 3.14127 D137 -1.04693 -0.00025 0.00000 -0.00041 -0.00041 -1.04734 D138 1.04689 -0.00008 0.00000 -0.00011 -0.00011 1.04678 D139 1.02326 -0.00090 0.00000 -0.00150 -0.00150 1.02176 D140 3.11794 -0.00096 0.00000 -0.00160 -0.00160 3.11634 D141 -1.07142 -0.00079 0.00000 -0.00130 -0.00130 -1.07273 D142 -1.02336 0.00102 0.00000 0.00167 0.00167 -1.02169 D143 1.07132 0.00096 0.00000 0.00157 0.00157 1.07289 D144 -3.11804 0.00114 0.00000 0.00187 0.00187 -3.11618 Item Value Threshold Converged? Maximum Force 0.115283 0.000450 NO RMS Force 0.018453 0.000300 NO Maximum Displacement 0.873186 0.001800 NO RMS Displacement 0.209801 0.001200 NO Predicted change in Energy=-9.225200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.223266 -0.268259 -0.399287 2 6 0 0.514961 -1.415830 -1.012396 3 6 0 2.020751 -1.374509 -0.846292 4 1 0 0.260664 -1.420513 -2.093216 5 1 0 0.117869 -2.344311 -0.551567 6 6 0 2.685431 -2.573572 -1.504425 7 1 0 2.427058 -0.439232 -1.294734 8 1 0 2.280151 -1.382658 0.235398 9 6 0 4.190324 -2.543135 -1.345040 10 1 0 2.280614 -3.511640 -1.056527 11 1 0 2.424654 -2.591536 -2.588996 12 1 0 4.652501 -3.426752 -1.832340 13 1 0 4.618340 -1.628324 -1.807636 14 1 0 4.474306 -2.551089 -0.271055 15 6 0 0.251798 1.006836 -1.049312 16 6 0 -0.677622 2.206011 -0.964178 17 1 0 0.444109 0.769222 -2.117029 18 1 0 1.210233 1.269306 -0.571822 19 6 0 -0.070939 3.421303 -1.648334 20 1 0 -1.653170 1.979480 -1.442982 21 1 0 -0.866349 2.459844 0.105683 22 6 0 -0.982662 4.627015 -1.570251 23 1 0 0.909314 3.662539 -1.173127 24 1 0 0.136570 3.177436 -2.716885 25 1 0 -0.519692 5.499930 -2.075749 26 1 0 -1.956926 4.418113 -2.061396 27 1 0 -1.182398 4.903959 -0.513128 28 6 0 -1.686428 -0.495049 -0.660849 29 6 0 -2.379901 -1.405284 0.339788 30 1 0 -1.764243 -0.946473 -1.672360 31 1 0 -2.189867 0.484426 -0.673412 32 6 0 -3.846379 -1.598194 -0.013151 33 1 0 -1.873469 -2.398823 0.363013 34 1 0 -2.326093 -0.968282 1.359363 35 6 0 -4.549827 -2.506413 0.972404 36 1 0 -4.353877 -0.604912 -0.034923 37 1 0 -3.926524 -2.027438 -1.039752 38 1 0 -5.617186 -2.631546 0.694909 39 1 0 -4.076190 -3.511032 0.991588 40 1 0 -4.505390 -2.085155 1.999397 41 6 0 0.019121 -0.219821 1.092073 42 6 0 1.094978 0.728214 1.600513 43 1 0 0.273587 -1.255452 1.397824 44 1 0 -0.936677 0.066947 1.567163 45 6 0 1.218385 0.654249 3.114656 46 1 0 2.077535 0.480398 1.144588 47 1 0 0.839608 1.775078 1.325315 48 6 0 2.282754 1.593233 3.640445 49 1 0 0.235238 0.906001 3.577945 50 1 0 1.461481 -0.392355 3.415499 51 1 0 2.354544 1.522423 4.745753 52 1 0 3.276741 1.344000 3.211542 53 1 0 2.047330 2.645909 3.374771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2984975 0.2703722 0.2197838 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1362.8142029857 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.14D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997631 -0.008169 0.020880 0.065034 Ang= -7.89 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.962350733 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005154313 -0.003910531 0.001637115 2 6 -0.022182664 0.004607591 -0.005292137 3 6 0.008231939 -0.006224855 0.011509010 4 1 0.003392406 0.005965526 0.008473384 5 1 0.003937553 -0.009943788 -0.002638602 6 6 -0.009192632 0.008355734 -0.014678074 7 1 -0.004565525 0.010835057 0.002738438 8 1 -0.003170068 -0.006571944 -0.008424766 9 6 -0.008463714 -0.007777819 0.011378072 10 1 0.002770703 -0.010121413 -0.001671799 11 1 0.002196681 0.005579944 0.008755151 12 1 0.010568499 -0.001284105 0.002407820 13 1 -0.004047392 0.008923579 0.001241983 14 1 -0.003682510 -0.004782005 -0.007769577 15 6 -0.004640543 -0.024390980 -0.006320393 16 6 0.008873608 0.013219815 -0.000404015 17 1 0.006429701 0.005530954 0.006317204 18 1 -0.003761002 0.001104949 -0.013941567 19 6 -0.012565269 -0.014068711 0.005965008 20 1 0.002225385 -0.006566940 0.009773543 21 1 -0.005404750 -0.002766773 -0.009474390 22 6 0.014894377 -0.003709948 -0.005143967 23 1 -0.000189286 0.002873722 -0.010230426 24 1 0.006141676 0.004318176 0.007537399 25 1 -0.000875696 0.010867436 -0.000446546 26 1 0.000524407 -0.004324475 0.008876817 27 1 -0.005041124 -0.005350430 -0.006595638 28 6 0.004380791 0.007196120 -0.022046358 29 6 -0.006375657 0.007694656 0.010326267 30 1 0.009773189 -0.000939599 0.006626929 31 1 -0.009897511 0.005669350 0.003089311 32 6 0.002225952 -0.009469247 -0.017129914 33 1 0.011283012 -0.000943821 -0.001409044 34 1 -0.009371286 0.001892125 -0.010234440 35 6 0.000805555 0.016124315 0.000693150 36 1 -0.010162338 0.002571161 0.001637370 37 1 0.008037620 0.001896460 0.006706057 38 1 -0.003185730 -0.003460187 0.009857085 39 1 0.009360886 -0.001646579 -0.002729601 40 1 -0.006336594 -0.000648432 -0.007478757 41 6 0.008131774 0.015018145 0.016733300 42 6 -0.001662608 -0.015481808 -0.001278564 43 1 0.011222448 -0.002705033 -0.004891399 44 1 -0.009874131 -0.007970366 0.005920342 45 6 -0.000768374 0.020207204 -0.000377606 46 1 0.010314603 0.003970950 -0.001301102 47 1 -0.008364108 0.005515040 0.005402913 48 6 0.004789174 -0.008324701 0.013038452 49 1 -0.009003136 -0.004599000 0.003235454 50 1 0.008750525 -0.005041069 -0.003312271 51 1 -0.003031747 -0.007371767 -0.007467701 52 1 0.008389018 0.005039157 -0.001552492 53 1 -0.006990399 0.005419158 0.004363571 ------------------------------------------------------------------- Cartesian Forces: Max 0.024390980 RMS 0.008085103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031601213 RMS 0.006175483 Search for a local minimum. Step number 2 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.19D-02 DEPred=-9.23D-02 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0093D+00 Trust test= 6.71D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 192 IAlg= 4 N= 153 NDim= 153 NE2= 5983414 trying DSYEV. Eigenvalues --- 0.00577 0.00577 0.00577 0.00577 0.00677 Eigenvalues --- 0.00677 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00677 0.00681 0.00765 0.00766 0.00766 Eigenvalues --- 0.00779 0.03484 0.03541 0.03683 0.03733 Eigenvalues --- 0.03820 0.03820 0.03821 0.03822 0.03911 Eigenvalues --- 0.03917 0.03931 0.03940 0.04909 0.05049 Eigenvalues --- 0.05050 0.05050 0.05050 0.05051 0.05072 Eigenvalues --- 0.05089 0.05091 0.05094 0.05095 0.05097 Eigenvalues --- 0.05111 0.05480 0.05624 0.05764 0.05764 Eigenvalues --- 0.05764 0.05765 0.05784 0.05785 0.05785 Eigenvalues --- 0.05785 0.08170 0.08191 0.08209 0.08278 Eigenvalues --- 0.08329 0.08332 0.08332 0.08333 0.08801 Eigenvalues --- 0.08834 0.09099 0.09224 0.12039 0.12059 Eigenvalues --- 0.12076 0.12079 0.12168 0.12170 0.12171 Eigenvalues --- 0.12171 0.12489 0.12514 0.12700 0.12805 Eigenvalues --- 0.14546 0.14854 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21787 Eigenvalues --- 0.21906 0.21907 0.21908 0.21910 0.21934 Eigenvalues --- 0.21936 0.21944 0.21969 0.22052 0.22095 Eigenvalues --- 0.28074 0.30897 0.30927 0.30927 0.30928 Eigenvalues --- 0.31121 0.31347 0.31347 0.31347 0.31347 Eigenvalues --- 0.31347 0.31347 0.31348 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31439 0.31581 0.31681 0.31681 0.31681 Eigenvalues --- 0.31682 0.31683 0.31683 0.31747 0.31809 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31877 0.31878 0.31878 0.31878 0.31898 Eigenvalues --- 0.31904 0.31904 0.31904 0.33185 0.35675 Eigenvalues --- 0.35740 0.35740 0.73703 RFO step: Lambda=-3.98505752D-02 EMin= 5.77451048D-03 Quartic linear search produced a step of 0.85637. Iteration 1 RMS(Cart)= 0.22331351 RMS(Int)= 0.00744578 Iteration 2 RMS(Cart)= 0.01818110 RMS(Int)= 0.00061972 Iteration 3 RMS(Cart)= 0.00012973 RMS(Int)= 0.00061662 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00061662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82689 0.02420 0.04196 0.02957 0.07153 2.89842 R2 2.84972 0.02499 0.06151 -0.00512 0.05639 2.90611 R3 2.84132 0.03160 0.05431 0.03956 0.09387 2.93519 R4 2.85671 0.02945 0.06749 0.00379 0.07128 2.92799 R5 2.86386 0.00962 0.01419 0.02166 0.03585 2.89970 R6 2.09824 -0.01074 -0.01065 -0.03404 -0.04469 2.05355 R7 2.09762 -0.01074 -0.01122 -0.03293 -0.04415 2.05346 R8 2.87381 0.00983 0.01052 0.03105 0.04157 2.91538 R9 2.10510 -0.01175 -0.01323 -0.03507 -0.04830 2.05680 R10 2.10211 -0.01088 -0.01579 -0.02553 -0.04132 2.06079 R11 2.86032 0.01033 0.01114 0.03133 0.04246 2.90278 R12 2.10809 -0.01049 -0.01062 -0.03367 -0.04429 2.06381 R13 2.10823 -0.01048 -0.01051 -0.03379 -0.04430 2.06393 R14 2.09738 -0.01076 -0.01098 -0.03351 -0.04448 2.05290 R15 2.09927 -0.00972 -0.00980 -0.03052 -0.04032 2.05896 R16 2.09934 -0.00968 -0.00974 -0.03041 -0.04015 2.05919 R17 2.87157 0.00876 0.02080 0.00425 0.02505 2.89661 R18 2.09876 -0.01057 -0.01022 -0.03404 -0.04425 2.05450 R19 2.08340 -0.01296 -0.02339 -0.02039 -0.04378 2.03962 R20 2.87404 0.00982 0.01073 0.03055 0.04127 2.91532 R21 2.09774 -0.01125 -0.01953 -0.02011 -0.03965 2.05809 R22 2.10825 -0.01050 -0.01053 -0.03385 -0.04439 2.06387 R23 2.86035 0.01031 0.01116 0.03116 0.04233 2.90267 R24 2.10848 -0.01048 -0.01029 -0.03422 -0.04452 2.06396 R25 2.10798 -0.01051 -0.01072 -0.03354 -0.04426 2.06372 R26 2.09738 -0.01077 -0.01097 -0.03356 -0.04453 2.05285 R27 2.09926 -0.00973 -0.00982 -0.03053 -0.04034 2.05891 R28 2.09930 -0.00971 -0.00978 -0.03053 -0.04031 2.05899 R29 2.87257 0.01234 0.02166 0.02098 0.04264 2.91522 R30 2.09836 -0.01097 -0.01056 -0.03545 -0.04601 2.05235 R31 2.08126 -0.01161 -0.02523 -0.00992 -0.03515 2.04611 R32 2.87359 0.00980 0.01034 0.03126 0.04159 2.91518 R33 2.10781 -0.01092 -0.01090 -0.03533 -0.04624 2.06157 R34 2.09870 -0.01307 -0.01871 -0.03116 -0.04987 2.04883 R35 2.86031 0.01033 0.01113 0.03131 0.04244 2.90275 R36 2.10824 -0.01049 -0.01049 -0.03389 -0.04438 2.06386 R37 2.10820 -0.01047 -0.01054 -0.03370 -0.04424 2.06396 R38 2.09744 -0.01078 -0.01092 -0.03368 -0.04460 2.05284 R39 2.09918 -0.00973 -0.00988 -0.03041 -0.04029 2.05889 R40 2.09934 -0.00966 -0.00975 -0.03031 -0.04005 2.05929 R41 2.87509 0.00916 0.02381 0.00038 0.02419 2.89928 R42 2.09646 -0.01136 -0.01218 -0.03424 -0.04642 2.05004 R43 2.08855 -0.01374 -0.01899 -0.03308 -0.05206 2.03649 R44 2.87420 0.00974 0.01086 0.02986 0.04072 2.91493 R45 2.09981 -0.01057 -0.01776 -0.02005 -0.03781 2.06200 R46 2.10165 -0.01112 -0.01619 -0.02597 -0.04216 2.05949 R47 2.86031 0.01032 0.01113 0.03129 0.04242 2.90274 R48 2.10820 -0.01047 -0.01052 -0.03375 -0.04427 2.06393 R49 2.10853 -0.01048 -0.01025 -0.03431 -0.04456 2.06398 R50 2.09740 -0.01079 -0.01096 -0.03366 -0.04462 2.05278 R51 2.09929 -0.00975 -0.00979 -0.03067 -0.04046 2.05882 R52 2.09933 -0.00970 -0.00976 -0.03049 -0.04024 2.05908 A1 1.89285 -0.00031 -0.01523 0.00433 -0.01188 1.88097 A2 1.86839 -0.00512 -0.03617 -0.01090 -0.04722 1.82117 A3 1.92814 -0.00014 0.01500 -0.03220 -0.01611 1.91203 A4 1.93812 -0.00035 0.02354 -0.05048 -0.02983 1.90828 A5 1.92585 0.00145 0.01303 0.02095 0.03377 1.95962 A6 1.90973 0.00424 -0.00077 0.06589 0.06482 1.97455 A7 2.00920 0.01635 0.07105 -0.01633 0.05462 2.06382 A8 1.86415 -0.00587 -0.02389 0.00476 -0.01986 1.84429 A9 1.87023 -0.00554 -0.01860 -0.00289 -0.02206 1.84818 A10 1.91173 -0.00320 -0.01719 0.02264 0.00561 1.91734 A11 1.91002 -0.00370 -0.01859 0.01908 0.00062 1.91064 A12 1.89511 0.00139 0.00533 -0.02988 -0.02562 1.86949 A13 1.94480 -0.00279 -0.00266 -0.01169 -0.01427 1.93053 A14 1.91896 0.00233 0.00458 0.01652 0.02101 1.93998 A15 1.91567 0.00174 0.00468 0.01222 0.01687 1.93254 A16 1.90536 -0.00035 -0.00335 -0.00500 -0.00825 1.89711 A17 1.88928 0.00062 -0.00342 0.00860 0.00524 1.89452 A18 1.88867 -0.00157 0.00011 -0.02126 -0.02134 1.86733 A19 1.95318 0.00243 0.00453 0.01257 0.01704 1.97021 A20 1.90780 -0.00060 -0.00126 -0.00009 -0.00141 1.90639 A21 1.90843 -0.00045 -0.00068 0.00084 0.00009 1.90852 A22 1.91285 -0.00044 -0.00068 0.00068 -0.00004 1.91281 A23 1.91250 -0.00053 -0.00097 0.00063 -0.00040 1.91210 A24 1.86707 -0.00055 -0.00120 -0.01593 -0.01714 1.84993 A25 1.93027 0.00177 0.00330 0.00877 0.01200 1.94226 A26 1.93455 0.00175 0.00248 0.01158 0.01396 1.94850 A27 1.93458 0.00178 0.00251 0.01182 0.01422 1.94880 A28 1.88845 -0.00195 -0.00314 -0.01247 -0.01568 1.87277 A29 1.88842 -0.00197 -0.00317 -0.01267 -0.01591 1.87251 A30 1.88597 -0.00162 -0.00234 -0.00853 -0.01100 1.87497 A31 2.03805 0.01438 0.09576 -0.07682 0.01897 2.05702 A32 1.86298 -0.00440 -0.02489 0.02495 -0.00043 1.86255 A33 1.86343 -0.00415 -0.02442 0.02199 -0.00228 1.86115 A34 1.90563 -0.00294 -0.02241 0.03366 0.01081 1.91644 A35 1.89608 -0.00384 -0.03052 0.03498 0.00438 1.90046 A36 1.89312 0.00030 0.00363 -0.03988 -0.03737 1.85576 A37 1.94057 -0.00406 -0.00628 -0.01330 -0.01944 1.92113 A38 1.93083 0.00361 0.01475 0.01000 0.02458 1.95542 A39 1.91425 0.00180 0.00347 0.01477 0.01817 1.93242 A40 1.89610 -0.00079 -0.01127 0.00296 -0.00812 1.88798 A41 1.89342 0.00141 0.00013 0.00805 0.00829 1.90171 A42 1.88745 -0.00199 -0.00093 -0.02295 -0.02416 1.86330 A43 1.95307 0.00213 0.00445 0.01056 0.01494 1.96801 A44 1.90883 -0.00029 -0.00038 0.00195 0.00151 1.91034 A45 1.90755 -0.00055 -0.00143 0.00012 -0.00135 1.90620 A46 1.91240 -0.00045 -0.00107 0.00159 0.00045 1.91284 A47 1.91305 -0.00035 -0.00050 0.00059 0.00006 1.91311 A48 1.86692 -0.00062 -0.00133 -0.01603 -0.01736 1.84956 A49 1.93023 0.00164 0.00327 0.00765 0.01086 1.94108 A50 1.93442 0.00178 0.00237 0.01205 0.01432 1.94874 A51 1.93475 0.00183 0.00266 0.01206 0.01461 1.94936 A52 1.88848 -0.00192 -0.00311 -0.01250 -0.01567 1.87281 A53 1.88844 -0.00191 -0.00315 -0.01209 -0.01531 1.87314 A54 1.88590 -0.00166 -0.00240 -0.00866 -0.01120 1.87470 A55 2.00397 0.02627 0.06657 0.06652 0.13166 2.13563 A56 1.86292 -0.00910 -0.02495 -0.03213 -0.05423 1.80869 A57 1.88880 -0.00623 -0.00270 -0.00419 -0.01192 1.87687 A58 1.90100 -0.00862 -0.02637 -0.02980 -0.05340 1.84761 A59 1.90870 -0.00600 -0.01971 0.02607 0.00141 1.91011 A60 1.89561 0.00291 0.00575 -0.03271 -0.02883 1.86678 A61 1.94243 -0.00458 -0.00469 -0.02032 -0.02479 1.91764 A62 1.91766 0.00254 0.00347 0.01859 0.02160 1.93926 A63 1.92474 0.00449 0.01245 0.03266 0.04492 1.96966 A64 1.90678 0.00004 -0.00213 -0.01213 -0.01413 1.89265 A65 1.88570 -0.00034 -0.00649 0.00125 -0.00495 1.88074 A66 1.88534 -0.00217 -0.00274 -0.02079 -0.02433 1.86100 A67 1.95324 0.00215 0.00459 0.01043 0.01495 1.96820 A68 1.90739 -0.00073 -0.00161 -0.00204 -0.00367 1.90372 A69 1.90887 -0.00006 -0.00030 0.00514 0.00478 1.91365 A70 1.91296 -0.00028 -0.00059 0.00089 0.00029 1.91325 A71 1.91232 -0.00059 -0.00113 0.00058 -0.00065 1.91166 A72 1.86704 -0.00062 -0.00123 -0.01623 -0.01746 1.84958 A73 1.93027 0.00170 0.00331 0.00815 0.01139 1.94166 A74 1.93451 0.00177 0.00245 0.01182 0.01416 1.94867 A75 1.93458 0.00183 0.00251 0.01222 0.01463 1.94921 A76 1.88850 -0.00192 -0.00310 -0.01235 -0.01551 1.87299 A77 1.88845 -0.00196 -0.00314 -0.01263 -0.01584 1.87261 A78 1.88590 -0.00165 -0.00240 -0.00871 -0.01124 1.87466 A79 2.05221 0.01707 0.10788 -0.08177 0.02629 2.07850 A80 1.85330 -0.00508 -0.03319 0.03765 0.00429 1.85758 A81 1.86892 -0.00327 -0.01972 0.03079 0.01165 1.88057 A82 1.90433 -0.00425 -0.02352 0.01931 -0.00464 1.89969 A83 1.88200 -0.00607 -0.04258 0.03631 -0.00703 1.87497 A84 1.89875 0.00100 0.00845 -0.04361 -0.03666 1.86209 A85 1.93881 -0.00485 -0.00779 -0.01716 -0.02478 1.91402 A86 1.92751 0.00348 0.01191 0.01469 0.02639 1.95390 A87 1.91929 0.00242 0.00778 0.01081 0.01843 1.93772 A88 1.90274 -0.00004 -0.00559 -0.00022 -0.00557 1.89717 A89 1.88677 0.00085 -0.00557 0.00969 0.00429 1.89106 A90 1.88751 -0.00187 -0.00089 -0.01807 -0.01934 1.86817 A91 1.95272 0.00193 0.00414 0.00973 0.01381 1.96652 A92 1.90809 -0.00044 -0.00101 0.00051 -0.00054 1.90756 A93 1.90891 -0.00019 -0.00027 0.00273 0.00240 1.91131 A94 1.91288 -0.00033 -0.00065 0.00079 0.00010 1.91298 A95 1.91243 -0.00043 -0.00103 0.00120 0.00011 1.91254 A96 1.86680 -0.00067 -0.00143 -0.01613 -0.01756 1.84924 A97 1.93034 0.00161 0.00336 0.00718 0.01048 1.94081 A98 1.93467 0.00181 0.00259 0.01203 0.01451 1.94918 A99 1.93450 0.00183 0.00245 0.01242 0.01476 1.94926 A100 1.88841 -0.00190 -0.00317 -0.01205 -0.01528 1.87313 A101 1.88843 -0.00193 -0.00316 -0.01242 -0.01564 1.87279 A102 1.88586 -0.00167 -0.00243 -0.00864 -0.01122 1.87464 D1 1.05559 0.00214 0.00583 0.04101 0.04658 1.10217 D2 -1.07073 0.00000 -0.00099 0.01907 0.01834 -1.05239 D3 -3.09895 0.00399 0.01478 0.05265 0.06682 -3.03214 D4 -3.13513 -0.00132 0.00417 -0.02266 -0.01852 3.12954 D5 1.02173 -0.00346 -0.00265 -0.04460 -0.04675 0.97498 D6 -1.00649 0.00053 0.01312 -0.01102 0.00172 -1.00477 D7 -1.05713 0.00064 -0.00986 0.03222 0.02248 -1.03465 D8 3.09973 -0.00150 -0.01668 0.01029 -0.00576 3.09397 D9 1.07151 0.00249 -0.00092 0.04387 0.04271 1.11423 D10 2.76517 -0.00035 -0.00810 0.04368 0.03557 2.80074 D11 0.62856 -0.00277 -0.02373 0.03195 0.00839 0.63694 D12 -1.39351 0.00099 -0.00269 0.05524 0.05241 -1.34110 D13 0.71683 0.00627 0.03134 0.08332 0.11443 0.83125 D14 -1.41979 0.00385 0.01571 0.07160 0.08724 -1.33255 D15 2.84133 0.00761 0.03675 0.09488 0.13126 2.97259 D16 -1.40388 0.00016 0.00881 0.01967 0.02868 -1.37520 D17 2.74269 -0.00225 -0.00683 0.00794 0.00149 2.74418 D18 0.72062 0.00151 0.01421 0.03123 0.04551 0.76613 D19 1.46977 -0.00482 -0.01431 -0.13478 -0.15069 1.31908 D20 -0.63866 -0.00381 -0.00581 -0.11559 -0.12122 -0.75988 D21 -2.67603 0.00066 0.00212 -0.05862 -0.05678 -2.73282 D22 -2.75021 -0.00847 -0.04102 -0.16410 -0.20565 -2.95586 D23 1.42454 -0.00746 -0.03253 -0.14490 -0.17618 1.24836 D24 -0.61283 -0.00300 -0.02459 -0.08793 -0.11175 -0.72458 D25 -0.62009 -0.00402 -0.01043 -0.12646 -0.13786 -0.75794 D26 -2.72853 -0.00301 -0.00193 -0.10727 -0.10838 -2.83691 D27 1.51729 0.00146 0.00600 -0.05030 -0.04395 1.47334 D28 1.69644 0.00017 0.01710 -0.06966 -0.05286 1.64358 D29 -0.44035 -0.00170 0.00132 -0.07004 -0.06855 -0.50890 D30 -2.46683 0.00116 0.01858 -0.05278 -0.03399 -2.50082 D31 -0.39654 -0.00029 0.01832 -0.06786 -0.04910 -0.44565 D32 -2.53333 -0.00215 0.00253 -0.06824 -0.06480 -2.59813 D33 1.72338 0.00071 0.01980 -0.05099 -0.03023 1.69314 D34 -2.53400 -0.00361 -0.01856 -0.06215 -0.08183 -2.61584 D35 1.61240 -0.00548 -0.03435 -0.06253 -0.09753 1.51487 D36 -0.41408 -0.00261 -0.01708 -0.04528 -0.06297 -0.47705 D37 -3.13706 0.00049 0.00399 0.00328 0.00721 -3.12985 D38 -1.02210 -0.00021 0.00113 0.00044 0.00141 -1.02069 D39 1.05356 0.00035 0.00687 -0.00805 -0.00119 1.05236 D40 -1.03664 0.00167 0.00899 0.01527 0.02445 -1.01219 D41 1.07832 0.00097 0.00613 0.01243 0.01865 1.09697 D42 -3.12921 0.00153 0.01187 0.00394 0.01604 -3.11316 D43 1.03908 -0.00077 -0.00683 0.00389 -0.00302 1.03607 D44 -3.12914 -0.00147 -0.00969 0.00105 -0.00882 -3.13796 D45 -1.05348 -0.00091 -0.00396 -0.00744 -0.01142 -1.06491 D46 3.14153 0.00003 -0.00001 -0.00055 -0.00053 3.14101 D47 -1.01933 0.00066 0.00125 0.00853 0.00981 -1.00952 D48 1.01922 -0.00060 -0.00131 -0.01021 -0.01150 1.00772 D49 1.01866 -0.00085 -0.00177 -0.01032 -0.01210 1.00656 D50 3.14098 -0.00022 -0.00052 -0.00123 -0.00176 3.13922 D51 -1.10366 -0.00148 -0.00307 -0.01998 -0.02307 -1.12673 D52 -1.03355 0.00086 0.00191 0.01299 0.01490 -1.01865 D53 1.08877 0.00150 0.00317 0.02208 0.02524 1.11401 D54 3.12731 0.00024 0.00062 0.00333 0.00393 3.13124 D55 3.14136 -0.00005 -0.00019 -0.00045 -0.00063 3.14073 D56 -1.04733 -0.00019 -0.00034 -0.00276 -0.00311 -1.05044 D57 1.04688 0.00010 -0.00001 0.00195 0.00197 1.04885 D58 1.02195 -0.00060 -0.00113 -0.00914 -0.01027 1.01167 D59 3.11644 -0.00074 -0.00128 -0.01145 -0.01276 3.10369 D60 -1.07253 -0.00045 -0.00095 -0.00674 -0.00768 -1.08020 D61 -1.02186 0.00063 0.00129 0.00938 0.01067 -1.01118 D62 1.07264 0.00049 0.00113 0.00707 0.00819 1.08083 D63 -3.11633 0.00078 0.00147 0.01178 0.01327 -3.10306 D64 3.13357 -0.00077 -0.00676 -0.02641 -0.03329 3.10027 D65 -1.04112 -0.00205 -0.01516 -0.02481 -0.04029 -1.08141 D66 1.03946 -0.00113 -0.00521 -0.03764 -0.04291 0.99655 D67 -1.03532 0.00127 0.01012 -0.02105 -0.01097 -1.04629 D68 1.07317 -0.00001 0.00172 -0.01945 -0.01796 1.05521 D69 -3.12943 0.00091 0.01168 -0.03227 -0.02059 3.13317 D70 1.02625 -0.00224 -0.01782 -0.02973 -0.04725 0.97900 D71 3.13474 -0.00352 -0.02622 -0.02813 -0.05424 3.08050 D72 -1.06786 -0.00260 -0.01627 -0.04096 -0.05687 -1.12473 D73 -3.13925 0.00021 0.00204 -0.00462 -0.00253 3.14140 D74 -1.01686 0.00085 0.00336 0.00570 0.00913 -1.00773 D75 1.02159 -0.00037 0.00073 -0.01240 -0.01162 1.00997 D76 1.01513 -0.00117 -0.00479 -0.01058 -0.01543 0.99970 D77 3.13753 -0.00053 -0.00348 -0.00026 -0.00377 3.13376 D78 -1.10721 -0.00176 -0.00611 -0.01836 -0.02452 -1.13173 D79 -1.03283 0.00085 0.00253 0.01066 0.01318 -1.01965 D80 1.08956 0.00149 0.00385 0.02098 0.02484 1.11440 D81 3.12801 0.00026 0.00122 0.00288 0.00408 3.13210 D82 -3.14119 0.00010 0.00036 0.00113 0.00149 -3.13971 D83 -1.04676 -0.00007 0.00014 -0.00164 -0.00152 -1.04829 D84 1.04740 0.00023 0.00043 0.00338 0.00383 1.05122 D85 1.02165 -0.00064 -0.00138 -0.00944 -0.01082 1.01083 D86 3.11608 -0.00081 -0.00159 -0.01221 -0.01383 3.10225 D87 -1.07294 -0.00051 -0.00130 -0.00719 -0.00848 -1.08142 D88 -1.02202 0.00058 0.00115 0.00869 0.00985 -1.01217 D89 1.07241 0.00040 0.00093 0.00592 0.00684 1.07925 D90 -3.11662 0.00070 0.00122 0.01094 0.01219 -3.10443 D91 -3.12457 0.00326 0.01469 0.06246 0.07829 -3.04628 D92 -1.01026 0.00201 0.01126 0.04635 0.05851 -0.95176 D93 1.06608 0.00370 0.01759 0.05248 0.07148 1.13756 D94 -1.03718 0.00259 0.00853 0.04329 0.05106 -0.98612 D95 1.07713 0.00134 0.00511 0.02718 0.03127 1.10840 D96 -3.12972 0.00302 0.01143 0.03331 0.04425 -3.08547 D97 1.03201 -0.00244 -0.01289 0.00142 -0.01186 1.02015 D98 -3.13687 -0.00369 -0.01631 -0.01469 -0.03165 3.11467 D99 -1.06053 -0.00200 -0.00999 -0.00856 -0.01867 -1.07920 D100 3.13844 -0.00070 -0.00266 -0.00610 -0.00867 3.12977 D101 -1.02252 -0.00014 -0.00149 0.00049 -0.00093 -1.02345 D102 1.01601 -0.00133 -0.00406 -0.01727 -0.02129 0.99472 D103 1.01778 -0.00094 -0.00252 -0.00810 -0.01063 1.00715 D104 3.14001 -0.00038 -0.00135 -0.00151 -0.00289 3.13711 D105 -1.10465 -0.00157 -0.00392 -0.01927 -0.02325 -1.12791 D106 -1.02922 0.00181 0.00563 0.02261 0.02824 -1.00098 D107 1.09301 0.00237 0.00680 0.02921 0.03598 1.12898 D108 3.13153 0.00118 0.00423 0.01144 0.01562 -3.13603 D109 3.14105 -0.00022 -0.00045 -0.00330 -0.00375 3.13730 D110 -1.04760 -0.00036 -0.00057 -0.00570 -0.00629 -1.05389 D111 1.04652 -0.00008 -0.00032 -0.00080 -0.00110 1.04542 D112 1.02203 -0.00053 -0.00105 -0.00825 -0.00931 1.01272 D113 3.11657 -0.00067 -0.00117 -0.01066 -0.01186 3.10471 D114 -1.07250 -0.00038 -0.00092 -0.00575 -0.00666 -1.07917 D115 -1.02169 0.00072 0.00143 0.01053 0.01197 -1.00972 D116 1.07285 0.00058 0.00131 0.00813 0.00943 1.08228 D117 -3.11622 0.00087 0.00156 0.01303 0.01462 -3.10160 D118 -3.13745 0.00080 0.00365 0.01434 0.01763 -3.11982 D119 -1.02400 -0.00014 -0.00050 0.01252 0.01144 -1.01256 D120 1.05776 0.00126 0.01046 0.00617 0.01639 1.07415 D121 -1.02699 0.00277 0.01726 0.02182 0.03881 -0.98817 D122 1.08647 0.00183 0.01311 0.02000 0.03262 1.11909 D123 -3.11496 0.00323 0.02407 0.01365 0.03757 -3.07739 D124 1.03258 -0.00179 -0.01240 0.00089 -0.01079 1.02179 D125 -3.13715 -0.00273 -0.01655 -0.00093 -0.01698 3.12906 D126 -1.05539 -0.00133 -0.00559 -0.00728 -0.01203 -1.06742 D127 -3.13956 0.00026 0.00178 0.00126 0.00308 -3.13648 D128 -1.01730 0.00082 0.00299 0.00901 0.01204 -1.00526 D129 1.02137 -0.00034 0.00053 -0.00856 -0.00800 1.01336 D130 1.01567 -0.00094 -0.00433 -0.00588 -0.01025 1.00542 D131 3.13794 -0.00038 -0.00312 0.00187 -0.00129 3.13664 D132 -1.10659 -0.00154 -0.00557 -0.01570 -0.02134 -1.12792 D133 -1.03230 0.00083 0.00299 0.01035 0.01336 -1.01894 D134 1.08997 0.00139 0.00420 0.01810 0.02232 1.11228 D135 3.12863 0.00023 0.00174 0.00053 0.00227 3.13090 D136 3.14127 -0.00009 -0.00026 -0.00123 -0.00150 3.13978 D137 -1.04734 -0.00023 -0.00035 -0.00376 -0.00413 -1.05147 D138 1.04678 0.00007 -0.00010 0.00150 0.00143 1.04821 D139 1.02176 -0.00059 -0.00128 -0.00886 -0.01015 1.01161 D140 3.11634 -0.00074 -0.00137 -0.01139 -0.01279 3.10356 D141 -1.07273 -0.00043 -0.00111 -0.00613 -0.00723 -1.07995 D142 -1.02169 0.00065 0.00143 0.00949 0.01093 -1.01076 D143 1.07289 0.00051 0.00135 0.00697 0.00830 1.08119 D144 -3.11618 0.00082 0.00160 0.01223 0.01385 -3.10232 Item Value Threshold Converged? Maximum Force 0.031601 0.000450 NO RMS Force 0.006175 0.000300 NO Maximum Displacement 1.037435 0.001800 NO RMS Displacement 0.222160 0.001200 NO Predicted change in Energy=-1.087935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.293288 -0.136796 -0.200150 2 6 0 0.078985 -1.474121 -0.852418 3 6 0 1.565881 -1.831524 -0.978760 4 1 0 -0.381915 -1.459116 -1.836412 5 1 0 -0.429587 -2.239705 -0.272735 6 6 0 1.738761 -3.198944 -1.671838 7 1 0 2.103303 -1.079001 -1.552801 8 1 0 2.036313 -1.878753 0.003943 9 6 0 3.211179 -3.608436 -1.826315 10 1 0 1.204436 -3.961531 -1.101153 11 1 0 1.262502 -3.169491 -2.654273 12 1 0 3.302691 -4.573918 -2.315825 13 1 0 3.768034 -2.887804 -2.424418 14 1 0 3.710366 -3.686292 -0.860838 15 6 0 0.274555 0.989016 -1.080535 16 6 0 -0.323214 2.391717 -0.923542 17 1 0 0.175383 0.659673 -2.111891 18 1 0 1.333564 1.035773 -0.877448 19 6 0 0.413927 3.387350 -1.842954 20 1 0 -1.382144 2.415355 -1.176985 21 1 0 -0.239077 2.734127 0.110127 22 6 0 -0.137726 4.816781 -1.734374 23 1 0 1.478907 3.386286 -1.600633 24 1 0 0.340673 3.043710 -2.876963 25 1 0 0.397162 5.495639 -2.392509 26 1 0 -1.191307 4.862993 -2.008068 27 1 0 -0.046524 5.207756 -0.721464 28 6 0 -1.845092 -0.100208 -0.255887 29 6 0 -2.725500 -0.935679 0.696316 30 1 0 -2.073602 -0.452786 -1.257380 31 1 0 -2.148831 0.938039 -0.209616 32 6 0 -4.209855 -0.787909 0.303102 33 1 0 -2.460043 -1.992848 0.650790 34 1 0 -2.626655 -0.635364 1.733389 35 6 0 -5.147357 -1.608743 1.201340 36 1 0 -4.488102 0.267174 0.349689 37 1 0 -4.345611 -1.088855 -0.738003 38 1 0 -6.185190 -1.483478 0.905884 39 1 0 -4.922091 -2.673520 1.150840 40 1 0 -5.069383 -1.308156 2.245886 41 6 0 0.265192 -0.091213 1.244405 42 6 0 1.632188 0.558525 1.495456 43 1 0 0.295561 -1.117659 1.594201 44 1 0 -0.454781 0.423984 1.858870 45 6 0 1.987946 0.457178 2.992958 46 1 0 2.423352 0.081446 0.914861 47 1 0 1.621709 1.611824 1.215818 48 6 0 3.345501 1.095329 3.323554 49 1 0 1.204113 0.936659 3.583362 50 1 0 1.993066 -0.592002 3.296470 51 1 0 3.571066 1.012254 4.382911 52 1 0 4.158786 0.615521 2.780118 53 1 0 3.364650 2.154924 3.070250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2836134 0.2555471 0.2041667 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1334.7483469289 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.60D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991550 0.012325 -0.060546 0.114063 Ang= 14.91 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.976738205 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004950286 0.002974520 0.000920945 2 6 -0.005643867 -0.003083984 0.007905600 3 6 -0.000173606 0.003071588 -0.001578249 4 1 -0.000831462 -0.002454271 -0.003039997 5 1 -0.000093110 0.004003706 0.000878407 6 6 0.000719236 -0.001521658 0.001931579 7 1 0.001791896 -0.004411333 -0.000749208 8 1 0.000666258 0.001483989 0.002427854 9 6 0.004427059 0.001558846 -0.001839343 10 1 -0.000991530 0.003385949 0.000717405 11 1 -0.000741958 -0.001693041 -0.003037472 12 1 -0.004121304 0.001326612 -0.001882935 13 1 0.001413153 -0.003481770 -0.000954894 14 1 0.001307865 0.001908711 0.003045437 15 6 0.006120971 0.001038635 -0.005655065 16 6 -0.000401899 -0.002737984 0.002792108 17 1 -0.002425058 0.001723061 -0.004845919 18 1 -0.002381589 -0.001600423 0.005688072 19 6 0.003192424 0.001749811 -0.000254206 20 1 -0.000552067 0.000508918 -0.002998298 21 1 0.001709063 0.002000824 0.002358015 22 6 -0.003641802 0.002830453 0.001250853 23 1 0.000055547 -0.001401576 0.003321906 24 1 -0.002010464 -0.001161402 -0.002761349 25 1 -0.000566549 -0.004678999 0.000036141 26 1 -0.000357557 0.001825624 -0.003409963 27 1 0.001747298 0.001647582 0.003020110 28 6 0.000649057 0.004849604 -0.004140827 29 6 -0.004120534 -0.004548454 0.004258512 30 1 -0.000108775 -0.005392173 -0.004166859 31 1 0.004313660 0.000540894 0.003633552 32 6 -0.000340855 0.000827089 0.000777524 33 1 -0.003590379 0.000300096 0.001336444 34 1 0.005192471 -0.000155240 0.006966496 35 6 -0.000261204 -0.004152693 0.003026101 36 1 0.003542596 -0.000374583 -0.000806505 37 1 -0.002734308 -0.001106351 -0.002082716 38 1 0.001272530 -0.000004532 -0.004596850 39 1 -0.003765047 0.000159981 0.000864577 40 1 0.002633163 0.000615424 0.002556979 41 6 0.001779375 -0.003344145 0.000530473 42 6 -0.001280211 0.000664012 0.000548577 43 1 -0.004411859 0.003616094 -0.001697068 44 1 0.007882919 0.004443797 -0.006799732 45 6 0.000100551 -0.003152676 0.000902524 46 1 -0.002000335 -0.001071512 -0.000284545 47 1 0.002727301 -0.001715152 -0.001547673 48 6 -0.001351525 0.000804984 -0.004477947 49 1 0.003152304 0.001517699 -0.000714925 50 1 -0.002963563 0.001650750 0.001188378 51 1 0.001110323 0.003592322 0.002871864 52 1 -0.003547573 -0.001586393 0.000376929 53 1 0.002853257 -0.001791230 -0.001810817 ------------------------------------------------------------------- Cartesian Forces: Max 0.007905600 RMS 0.002860166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023218091 RMS 0.002784597 Search for a local minimum. Step number 3 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.44D-02 DEPred=-1.09D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 8.4853D-01 2.0625D+00 Trust test= 1.32D+00 RLast= 6.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00577 0.00577 0.00577 0.00671 Eigenvalues --- 0.00677 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00677 0.00679 0.00744 0.00766 0.00766 Eigenvalues --- 0.00798 0.03089 0.03293 0.03374 0.03379 Eigenvalues --- 0.03697 0.03706 0.03707 0.03714 0.03937 Eigenvalues --- 0.03976 0.03992 0.04023 0.04486 0.04968 Eigenvalues --- 0.04978 0.04980 0.05005 0.05006 0.05007 Eigenvalues --- 0.05010 0.05032 0.05037 0.05059 0.05068 Eigenvalues --- 0.05077 0.05290 0.05608 0.05610 0.05611 Eigenvalues --- 0.05613 0.05661 0.05663 0.05667 0.05668 Eigenvalues --- 0.06225 0.08008 0.08075 0.08098 0.08141 Eigenvalues --- 0.08492 0.08505 0.08507 0.08524 0.09346 Eigenvalues --- 0.09389 0.09556 0.10057 0.11893 0.11930 Eigenvalues --- 0.11962 0.12013 0.12289 0.12299 0.12301 Eigenvalues --- 0.12313 0.12871 0.12887 0.13015 0.13370 Eigenvalues --- 0.14701 0.14999 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.21252 Eigenvalues --- 0.21843 0.21850 0.21868 0.21885 0.21888 Eigenvalues --- 0.21889 0.21895 0.22033 0.22034 0.23326 Eigenvalues --- 0.29694 0.30644 0.30927 0.30927 0.30928 Eigenvalues --- 0.31181 0.31347 0.31347 0.31347 0.31347 Eigenvalues --- 0.31347 0.31348 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31411 Eigenvalues --- 0.31464 0.31596 0.31681 0.31681 0.31681 Eigenvalues --- 0.31683 0.31683 0.31726 0.31785 0.31817 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31877 Eigenvalues --- 0.31878 0.31878 0.31878 0.31898 0.31904 Eigenvalues --- 0.31904 0.31904 0.32980 0.34001 0.35531 Eigenvalues --- 0.35740 0.37180 0.50664 RFO step: Lambda=-4.66552195D-03 EMin= 5.77441886D-03 Quartic linear search produced a step of -0.29418. Iteration 1 RMS(Cart)= 0.12645235 RMS(Int)= 0.00235500 Iteration 2 RMS(Cart)= 0.00621245 RMS(Int)= 0.00016040 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00016032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00224 -0.02104 0.02627 0.00523 2.90365 R2 2.90611 -0.00124 -0.01659 0.01728 0.00069 2.90680 R3 2.93519 -0.01011 -0.02761 0.00930 -0.01832 2.91687 R4 2.92799 -0.00693 -0.02097 0.01066 -0.01030 2.91768 R5 2.89970 -0.00426 -0.01055 0.00115 -0.00939 2.89031 R6 2.05355 0.00377 0.01315 -0.00426 0.00889 2.06244 R7 2.05346 0.00392 0.01299 -0.00383 0.00916 2.06262 R8 2.91538 -0.00165 -0.01223 0.00789 -0.00434 2.91104 R9 2.05680 0.00475 0.01421 -0.00310 0.01111 2.06791 R10 2.06079 0.00286 0.01216 -0.00564 0.00652 2.06731 R11 2.90278 -0.00335 -0.01249 0.00459 -0.00791 2.89488 R12 2.06381 0.00355 0.01303 -0.00448 0.00855 2.07235 R13 2.06393 0.00350 0.01303 -0.00459 0.00844 2.07237 R14 2.05290 0.00445 0.01309 -0.00278 0.01030 2.06320 R15 2.05896 0.00374 0.01186 -0.00312 0.00874 2.06769 R16 2.05919 0.00369 0.01181 -0.00319 0.00862 2.06781 R17 2.89661 -0.00192 -0.00737 0.00395 -0.00341 2.89320 R18 2.05450 0.00404 0.01302 -0.00352 0.00950 2.06400 R19 2.03962 0.00597 0.01288 -0.00030 0.01258 2.05220 R20 2.91532 -0.00121 -0.01214 0.00880 -0.00334 2.91198 R21 2.05809 0.00279 0.01166 -0.00567 0.00599 2.06408 R22 2.06387 0.00343 0.01306 -0.00476 0.00829 2.07216 R23 2.90267 -0.00320 -0.01245 0.00486 -0.00759 2.89509 R24 2.06396 0.00355 0.01310 -0.00453 0.00856 2.07252 R25 2.06372 0.00355 0.01302 -0.00450 0.00852 2.07225 R26 2.05285 0.00450 0.01310 -0.00269 0.01041 2.06326 R27 2.05891 0.00374 0.01187 -0.00313 0.00874 2.06766 R28 2.05899 0.00370 0.01186 -0.00320 0.00866 2.06765 R29 2.91522 -0.00793 -0.01254 -0.00447 -0.01701 2.89820 R30 2.05235 0.00471 0.01353 -0.00257 0.01097 2.06332 R31 2.04611 0.00283 0.01034 -0.00498 0.00536 2.05147 R32 2.91518 -0.00123 -0.01224 0.00882 -0.00341 2.91177 R33 2.06157 0.00374 0.01360 -0.00460 0.00900 2.07058 R34 2.04883 0.00778 0.01467 0.00270 0.01737 2.06620 R35 2.90275 -0.00341 -0.01249 0.00444 -0.00804 2.89471 R36 2.06386 0.00359 0.01305 -0.00442 0.00864 2.07250 R37 2.06396 0.00354 0.01301 -0.00450 0.00851 2.07247 R38 2.05284 0.00445 0.01312 -0.00279 0.01033 2.06317 R39 2.05889 0.00372 0.01185 -0.00317 0.00869 2.06757 R40 2.05929 0.00358 0.01178 -0.00341 0.00837 2.06766 R41 2.89928 -0.00173 -0.00712 0.00440 -0.00272 2.89656 R42 2.05004 0.00483 0.01366 -0.00253 0.01112 2.06117 R43 2.03649 0.01010 0.01532 0.00681 0.02213 2.05862 R44 2.91493 -0.00102 -0.01198 0.00910 -0.00288 2.91205 R45 2.06200 0.00211 0.01112 -0.00654 0.00458 2.06658 R46 2.05949 0.00349 0.01240 -0.00451 0.00789 2.06739 R47 2.90274 -0.00315 -0.01248 0.00499 -0.00749 2.89525 R48 2.06393 0.00352 0.01302 -0.00455 0.00847 2.07241 R49 2.06398 0.00352 0.01311 -0.00460 0.00851 2.07248 R50 2.05278 0.00451 0.01313 -0.00268 0.01044 2.06323 R51 2.05882 0.00376 0.01190 -0.00312 0.00878 2.06760 R52 2.05908 0.00367 0.01184 -0.00325 0.00859 2.06767 A1 1.88097 -0.00288 0.00350 0.00616 0.00940 1.89037 A2 1.82117 0.00467 0.01389 0.01905 0.03282 1.85400 A3 1.91203 0.00166 0.00474 0.00502 0.00991 1.92194 A4 1.90828 0.00309 0.00878 0.00902 0.01758 1.92586 A5 1.95962 0.00282 -0.00993 0.01149 0.00132 1.96095 A6 1.97455 -0.00905 -0.01907 -0.04797 -0.06688 1.90767 A7 2.06382 -0.00253 -0.01607 0.00827 -0.00775 2.05607 A8 1.84429 0.00085 0.00584 -0.00557 0.00047 1.84475 A9 1.84818 0.00033 0.00649 -0.00833 -0.00170 1.84648 A10 1.91734 0.00036 -0.00165 -0.00050 -0.00218 1.91516 A11 1.91064 0.00096 -0.00018 0.00169 0.00143 1.91207 A12 1.86949 0.00023 0.00754 0.00400 0.01167 1.88116 A13 1.93053 -0.00258 0.00420 -0.01327 -0.00910 1.92143 A14 1.93998 0.00025 -0.00618 0.00352 -0.00263 1.93735 A15 1.93254 0.00055 -0.00496 0.00462 -0.00032 1.93221 A16 1.89711 0.00113 0.00243 0.00200 0.00437 1.90147 A17 1.89452 0.00092 -0.00154 0.00476 0.00318 1.89770 A18 1.86733 -0.00016 0.00628 -0.00117 0.00514 1.87247 A19 1.97021 -0.00219 -0.00501 -0.00376 -0.00876 1.96145 A20 1.90639 0.00077 0.00041 0.00193 0.00235 1.90873 A21 1.90852 0.00062 -0.00003 0.00116 0.00114 1.90965 A22 1.91281 0.00043 0.00001 -0.00005 -0.00003 1.91278 A23 1.91210 0.00054 0.00012 0.00013 0.00026 1.91236 A24 1.84993 -0.00003 0.00504 0.00090 0.00594 1.85587 A25 1.94226 -0.00184 -0.00353 -0.00511 -0.00864 1.93362 A26 1.94850 -0.00081 -0.00411 0.00049 -0.00359 1.94491 A27 1.94880 -0.00082 -0.00418 0.00054 -0.00363 1.94517 A28 1.87277 0.00132 0.00461 0.00091 0.00552 1.87830 A29 1.87251 0.00133 0.00468 0.00091 0.00558 1.87809 A30 1.87497 0.00106 0.00324 0.00253 0.00581 1.88077 A31 2.05702 0.00178 -0.00558 0.01370 0.00818 2.06520 A32 1.86255 -0.00175 0.00013 -0.00973 -0.00957 1.85298 A33 1.86115 -0.00208 0.00067 -0.01930 -0.01860 1.84255 A34 1.91644 0.00083 -0.00318 0.01132 0.00819 1.92463 A35 1.90046 -0.00001 -0.00129 -0.00197 -0.00325 1.89721 A36 1.85576 0.00115 0.01099 0.00466 0.01557 1.87133 A37 1.92113 -0.00103 0.00572 -0.00987 -0.00419 1.91694 A38 1.95542 -0.00011 -0.00723 0.00413 -0.00306 1.95235 A39 1.93242 0.00001 -0.00535 0.00298 -0.00235 1.93007 A40 1.88798 0.00053 0.00239 -0.00006 0.00227 1.89025 A41 1.90171 0.00048 -0.00244 0.00455 0.00207 1.90378 A42 1.86330 0.00019 0.00711 -0.00141 0.00574 1.86904 A43 1.96801 -0.00152 -0.00439 -0.00213 -0.00651 1.96150 A44 1.91034 0.00051 -0.00044 0.00184 0.00140 1.91174 A45 1.90620 0.00045 0.00040 0.00040 0.00080 1.90700 A46 1.91284 0.00029 -0.00013 -0.00015 -0.00027 1.91258 A47 1.91311 0.00026 -0.00002 -0.00071 -0.00073 1.91238 A48 1.84956 0.00011 0.00511 0.00095 0.00606 1.85562 A49 1.94108 -0.00157 -0.00319 -0.00415 -0.00735 1.93374 A50 1.94874 -0.00087 -0.00421 0.00025 -0.00394 1.94479 A51 1.94936 -0.00093 -0.00430 0.00009 -0.00419 1.94517 A52 1.87281 0.00123 0.00461 0.00067 0.00528 1.87809 A53 1.87314 0.00127 0.00450 0.00090 0.00540 1.87854 A54 1.87470 0.00112 0.00329 0.00250 0.00583 1.88054 A55 2.13563 -0.02322 -0.03873 -0.04026 -0.07936 2.05627 A56 1.80869 0.00596 0.01595 0.01471 0.03169 1.84037 A57 1.87687 0.00599 0.00351 -0.01270 -0.00996 1.86692 A58 1.84761 0.00862 0.01571 0.03572 0.05170 1.89931 A59 1.91011 0.00712 -0.00041 0.00257 0.00047 1.91058 A60 1.86678 -0.00285 0.00848 0.00778 0.01627 1.88305 A61 1.91764 -0.00285 0.00729 -0.01667 -0.00943 1.90821 A62 1.93926 0.00087 -0.00635 0.00696 0.00078 1.94004 A63 1.96966 -0.00203 -0.01321 -0.00806 -0.02117 1.94850 A64 1.89265 0.00117 0.00416 0.00605 0.01011 1.90276 A65 1.88074 0.00322 0.00146 0.01455 0.01575 1.89649 A66 1.86100 -0.00009 0.00716 -0.00155 0.00563 1.86663 A67 1.96820 -0.00261 -0.00440 -0.00579 -0.01018 1.95801 A68 1.90372 0.00111 0.00108 0.00321 0.00428 1.90801 A69 1.91365 0.00060 -0.00141 0.00163 0.00022 1.91387 A70 1.91325 0.00037 -0.00009 -0.00043 -0.00051 1.91275 A71 1.91166 0.00077 0.00019 0.00054 0.00074 1.91241 A72 1.84958 -0.00007 0.00514 0.00130 0.00642 1.85600 A73 1.94166 -0.00201 -0.00335 -0.00608 -0.00943 1.93223 A74 1.94867 -0.00082 -0.00417 0.00053 -0.00362 1.94505 A75 1.94921 -0.00079 -0.00430 0.00080 -0.00348 1.94573 A76 1.87299 0.00140 0.00456 0.00121 0.00577 1.87876 A77 1.87261 0.00139 0.00466 0.00110 0.00576 1.87837 A78 1.87466 0.00109 0.00331 0.00276 0.00610 1.88076 A79 2.07850 -0.00159 -0.00773 0.00619 -0.00142 2.07708 A80 1.85758 -0.00153 -0.00126 -0.01392 -0.01517 1.84241 A81 1.88057 -0.00303 -0.00343 -0.02460 -0.02801 1.85257 A82 1.89969 0.00264 0.00137 0.01626 0.01761 1.91730 A83 1.87497 0.00332 0.00207 0.01373 0.01575 1.89071 A84 1.86209 0.00027 0.01079 0.00155 0.01185 1.87393 A85 1.91402 -0.00109 0.00729 -0.01100 -0.00375 1.91027 A86 1.95390 -0.00012 -0.00776 0.00412 -0.00360 1.95031 A87 1.93772 -0.00016 -0.00542 0.00201 -0.00339 1.93433 A88 1.89717 0.00070 0.00164 0.00233 0.00389 1.90106 A89 1.89106 0.00072 -0.00126 0.00520 0.00389 1.89495 A90 1.86817 0.00003 0.00569 -0.00228 0.00347 1.87163 A91 1.96652 -0.00156 -0.00406 -0.00262 -0.00667 1.95986 A92 1.90756 0.00059 0.00016 0.00171 0.00187 1.90942 A93 1.91131 0.00039 -0.00071 0.00098 0.00028 1.91159 A94 1.91298 0.00021 -0.00003 -0.00065 -0.00067 1.91231 A95 1.91254 0.00036 -0.00003 -0.00023 -0.00025 1.91229 A96 1.84924 0.00011 0.00517 0.00104 0.00620 1.85544 A97 1.94081 -0.00160 -0.00308 -0.00438 -0.00747 1.93335 A98 1.94918 -0.00089 -0.00427 0.00027 -0.00398 1.94520 A99 1.94926 -0.00092 -0.00434 0.00018 -0.00414 1.94513 A100 1.87313 0.00125 0.00450 0.00081 0.00530 1.87844 A101 1.87279 0.00127 0.00460 0.00079 0.00539 1.87818 A102 1.87464 0.00113 0.00330 0.00259 0.00593 1.88057 D1 1.10217 -0.00053 -0.01370 0.01269 -0.00107 1.10110 D2 -1.05239 0.00004 -0.00540 0.01226 0.00673 -1.04566 D3 -3.03214 -0.00074 -0.01966 0.01375 -0.00587 -3.03801 D4 3.12954 0.00398 0.00545 0.03489 0.04038 -3.11327 D5 0.97498 0.00454 0.01375 0.03446 0.04818 1.02316 D6 -1.00477 0.00377 -0.00051 0.03595 0.03558 -0.96919 D7 -1.03465 -0.00317 -0.00661 -0.00824 -0.01486 -1.04951 D8 3.09397 -0.00261 0.00169 -0.00866 -0.00706 3.08692 D9 1.11423 -0.00338 -0.01256 -0.00718 -0.01966 1.09457 D10 2.80074 0.00305 -0.01046 0.09402 0.08349 2.88424 D11 0.63694 0.00214 -0.00247 0.07718 0.07470 0.71164 D12 -1.34110 0.00257 -0.01542 0.08510 0.06962 -1.27148 D13 0.83125 -0.00246 -0.03366 0.06409 0.03036 0.86161 D14 -1.33255 -0.00337 -0.02566 0.04725 0.02156 -1.31099 D15 2.97259 -0.00294 -0.03861 0.05516 0.01648 2.98908 D16 -1.37520 0.00493 -0.00844 0.11146 0.10311 -1.27210 D17 2.74418 0.00402 -0.00044 0.09462 0.09431 2.83849 D18 0.76613 0.00445 -0.01339 0.10254 0.08923 0.85537 D19 1.31908 0.00074 0.04433 -0.05607 -0.01224 1.30685 D20 -0.75988 -0.00130 0.03566 -0.09126 -0.05588 -0.81576 D21 -2.73282 -0.00315 0.01670 -0.10150 -0.08444 -2.81726 D22 -2.95586 0.00117 0.06050 -0.03531 0.02479 -2.93107 D23 1.24836 -0.00087 0.05183 -0.07049 -0.01885 1.22951 D24 -0.72458 -0.00272 0.03287 -0.08074 -0.04741 -0.77199 D25 -0.75794 0.00058 0.04055 -0.04876 -0.00838 -0.76632 D26 -2.83691 -0.00146 0.03188 -0.08394 -0.05201 -2.88892 D27 1.47334 -0.00331 0.01293 -0.09419 -0.08058 1.39276 D28 1.64358 -0.00082 0.01555 -0.01066 0.00481 1.64839 D29 -0.50890 -0.00192 0.02017 -0.02512 -0.00492 -0.51382 D30 -2.50082 -0.00008 0.01000 -0.00870 0.00117 -2.49964 D31 -0.44565 -0.00013 0.01445 -0.02918 -0.01475 -0.46040 D32 -2.59813 -0.00123 0.01906 -0.04363 -0.02448 -2.62260 D33 1.69314 0.00061 0.00889 -0.02721 -0.01839 1.67476 D34 -2.61584 0.00060 0.02407 -0.01265 0.01146 -2.60438 D35 1.51487 -0.00050 0.02869 -0.02710 0.00174 1.51660 D36 -0.47705 0.00134 0.01852 -0.01069 0.00783 -0.46922 D37 -3.12985 0.00007 -0.00212 0.00887 0.00674 -3.12311 D38 -1.02069 -0.00008 -0.00041 0.00479 0.00441 -1.01628 D39 1.05236 0.00025 0.00035 0.00860 0.00893 1.06130 D40 -1.01219 -0.00037 -0.00719 0.00706 -0.00020 -1.01239 D41 1.09697 -0.00051 -0.00549 0.00298 -0.00253 1.09443 D42 -3.11316 -0.00019 -0.00472 0.00679 0.00199 -3.11118 D43 1.03607 0.00069 0.00089 0.01261 0.01354 1.04961 D44 -3.13796 0.00055 0.00259 0.00853 0.01121 -3.12675 D45 -1.06491 0.00087 0.00336 0.01234 0.01573 -1.04917 D46 3.14101 -0.00006 0.00016 -0.00018 -0.00003 3.14097 D47 -1.00952 -0.00044 -0.00289 -0.00142 -0.00431 -1.01383 D48 1.00772 0.00030 0.00338 0.00138 0.00475 1.01247 D49 1.00656 0.00052 0.00356 0.00259 0.00616 1.01272 D50 3.13922 0.00014 0.00052 0.00135 0.00188 3.14110 D51 -1.12673 0.00088 0.00679 0.00414 0.01095 -1.11578 D52 -1.01865 -0.00039 -0.00438 0.00032 -0.00407 -1.02272 D53 1.11401 -0.00078 -0.00743 -0.00091 -0.00835 1.10566 D54 3.13124 -0.00004 -0.00116 0.00188 0.00072 3.13197 D55 3.14073 0.00004 0.00019 0.00038 0.00056 3.14129 D56 -1.05044 -0.00008 0.00092 -0.00161 -0.00068 -1.05113 D57 1.04885 0.00016 -0.00058 0.00234 0.00176 1.05061 D58 1.01167 0.00024 0.00302 0.00051 0.00353 1.01521 D59 3.10369 0.00012 0.00375 -0.00147 0.00229 3.10597 D60 -1.08020 0.00036 0.00226 0.00248 0.00473 -1.07548 D61 -1.01118 -0.00027 -0.00314 -0.00061 -0.00375 -1.01494 D62 1.08083 -0.00039 -0.00241 -0.00260 -0.00500 1.07583 D63 -3.10306 -0.00016 -0.00390 0.00135 -0.00256 -3.10562 D64 3.10027 -0.00090 0.00979 -0.03803 -0.02825 3.07203 D65 -1.08141 -0.00100 0.01185 -0.04212 -0.03024 -1.11165 D66 0.99655 -0.00083 0.01262 -0.03918 -0.02659 0.96996 D67 -1.04629 -0.00123 0.00323 -0.03118 -0.02798 -1.07427 D68 1.05521 -0.00133 0.00528 -0.03527 -0.02997 1.02525 D69 3.13317 -0.00116 0.00606 -0.03233 -0.02632 3.10685 D70 0.97900 0.00061 0.01390 -0.02040 -0.00649 0.97251 D71 3.08050 0.00051 0.01596 -0.02449 -0.00848 3.07202 D72 -1.12473 0.00068 0.01673 -0.02155 -0.00482 -1.12955 D73 3.14140 -0.00008 0.00074 -0.00272 -0.00199 3.13941 D74 -1.00773 -0.00038 -0.00269 -0.00305 -0.00576 -1.01348 D75 1.00997 0.00028 0.00342 -0.00066 0.00274 1.01271 D76 0.99970 0.00036 0.00454 -0.00162 0.00294 1.00264 D77 3.13376 0.00005 0.00111 -0.00195 -0.00083 3.13293 D78 -1.13173 0.00072 0.00721 0.00044 0.00767 -1.12406 D79 -1.01965 -0.00041 -0.00388 -0.00233 -0.00620 -1.02586 D80 1.11440 -0.00071 -0.00731 -0.00266 -0.00997 1.10443 D81 3.13210 -0.00004 -0.00120 -0.00027 -0.00147 3.13063 D82 -3.13971 0.00003 -0.00044 0.00074 0.00031 -3.13940 D83 -1.04829 -0.00006 0.00045 -0.00107 -0.00061 -1.04890 D84 1.05122 0.00012 -0.00113 0.00237 0.00124 1.05246 D85 1.01083 0.00021 0.00318 -0.00004 0.00314 1.01397 D86 3.10225 0.00011 0.00407 -0.00185 0.00222 3.10448 D87 -1.08142 0.00030 0.00249 0.00159 0.00407 -1.07735 D88 -1.01217 -0.00024 -0.00290 -0.00070 -0.00360 -1.01577 D89 1.07925 -0.00033 -0.00201 -0.00251 -0.00451 1.07474 D90 -3.10443 -0.00014 -0.00359 0.00093 -0.00266 -3.10709 D91 -3.04628 -0.00159 -0.02303 -0.02976 -0.05252 -3.09880 D92 -0.95176 -0.00144 -0.01721 -0.02867 -0.04559 -0.99734 D93 1.13756 -0.00234 -0.02103 -0.03126 -0.05218 1.08538 D94 -0.98612 -0.00134 -0.01502 -0.00532 -0.02063 -1.00675 D95 1.10840 -0.00119 -0.00920 -0.00423 -0.01370 1.09470 D96 -3.08547 -0.00209 -0.01302 -0.00682 -0.02029 -3.10576 D97 1.02015 0.00324 0.00349 0.02358 0.02723 1.04738 D98 3.11467 0.00339 0.00931 0.02468 0.03417 -3.13435 D99 -1.07920 0.00249 0.00549 0.02208 0.02757 -1.05163 D100 3.12977 0.00082 0.00255 0.00645 0.00901 3.13878 D101 -1.02345 0.00033 0.00027 0.00431 0.00458 -1.01887 D102 0.99472 0.00120 0.00626 0.00857 0.01485 1.00957 D103 1.00715 0.00077 0.00313 0.00433 0.00754 1.01468 D104 3.13711 0.00028 0.00085 0.00219 0.00311 3.14022 D105 -1.12791 0.00115 0.00684 0.00645 0.01337 -1.11453 D106 -1.00098 -0.00139 -0.00831 -0.00446 -0.01285 -1.01384 D107 1.12898 -0.00188 -0.01058 -0.00661 -0.01728 1.11170 D108 -3.13603 -0.00101 -0.00459 -0.00235 -0.00702 3.14013 D109 3.13730 0.00013 0.00110 0.00040 0.00150 3.13880 D110 -1.05389 -0.00001 0.00185 -0.00185 0.00001 -1.05387 D111 1.04542 0.00027 0.00032 0.00260 0.00292 1.04833 D112 1.01272 0.00022 0.00274 0.00053 0.00326 1.01598 D113 3.10471 0.00007 0.00349 -0.00172 0.00177 3.10649 D114 -1.07917 0.00035 0.00196 0.00273 0.00467 -1.07449 D115 -1.00972 -0.00034 -0.00352 -0.00110 -0.00462 -1.01433 D116 1.08228 -0.00048 -0.00277 -0.00335 -0.00610 1.07618 D117 -3.10160 -0.00021 -0.00430 0.00111 -0.00320 -3.10480 D118 -3.11982 -0.00027 -0.00519 0.00612 0.00090 -3.11892 D119 -1.01256 -0.00020 -0.00337 0.00426 0.00092 -1.01164 D120 1.07415 -0.00036 -0.00482 0.00550 0.00062 1.07477 D121 -0.98817 -0.00127 -0.01142 0.00588 -0.00563 -0.99380 D122 1.11909 -0.00120 -0.00960 0.00402 -0.00561 1.11348 D123 -3.07739 -0.00136 -0.01105 0.00526 -0.00591 -3.08330 D124 1.02179 0.00213 0.00317 0.02315 0.02641 1.04821 D125 3.12906 0.00220 0.00499 0.02129 0.02643 -3.12769 D126 -1.06742 0.00204 0.00354 0.02253 0.02613 -1.04129 D127 -3.13648 0.00005 -0.00091 0.00241 0.00150 -3.13499 D128 -1.00526 -0.00031 -0.00354 0.00103 -0.00252 -1.00778 D129 1.01336 0.00037 0.00235 0.00379 0.00614 1.01950 D130 1.00542 0.00044 0.00302 0.00278 0.00581 1.01124 D131 3.13664 0.00008 0.00038 0.00140 0.00180 3.13844 D132 -1.12792 0.00076 0.00628 0.00415 0.01046 -1.11747 D133 -1.01894 -0.00035 -0.00393 0.00143 -0.00252 -1.02146 D134 1.11228 -0.00072 -0.00656 0.00005 -0.00653 1.10575 D135 3.13090 -0.00003 -0.00067 0.00280 0.00213 3.13303 D136 3.13978 0.00005 0.00044 0.00015 0.00059 3.14036 D137 -1.05147 -0.00005 0.00122 -0.00163 -0.00040 -1.05187 D138 1.04821 0.00015 -0.00042 0.00200 0.00157 1.04978 D139 1.01161 0.00020 0.00299 0.00020 0.00319 1.01480 D140 3.10356 0.00010 0.00376 -0.00157 0.00220 3.10576 D141 -1.07995 0.00030 0.00213 0.00206 0.00417 -1.07578 D142 -1.01076 -0.00026 -0.00322 -0.00055 -0.00376 -1.01452 D143 1.08119 -0.00035 -0.00244 -0.00232 -0.00475 1.07644 D144 -3.10232 -0.00016 -0.00408 0.00131 -0.00277 -3.10510 Item Value Threshold Converged? Maximum Force 0.023218 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.677766 0.001800 NO RMS Displacement 0.129094 0.001200 NO Predicted change in Energy=-5.437186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.317151 -0.113094 -0.328596 2 6 0 -0.035546 -1.500981 -0.924788 3 6 0 1.402616 -2.019409 -0.877344 4 1 0 -0.375512 -1.451856 -1.960720 5 1 0 -0.690745 -2.191998 -0.391347 6 6 0 1.487439 -3.406080 -1.542892 7 1 0 2.083303 -1.335404 -1.393358 8 1 0 1.749298 -2.104283 0.156766 9 6 0 2.909399 -3.975675 -1.525076 10 1 0 0.807842 -4.097538 -1.030389 11 1 0 1.132822 -3.335807 -2.578242 12 1 0 2.939637 -4.957280 -2.002114 13 1 0 3.607379 -3.325388 -2.060960 14 1 0 3.280650 -4.093065 -0.502458 15 6 0 0.467889 0.930421 -1.141547 16 6 0 0.099369 2.407216 -0.976383 17 1 0 0.376195 0.632260 -2.188276 18 1 0 1.508089 0.797425 -0.859334 19 6 0 1.066292 3.282303 -1.797244 20 1 0 -0.919129 2.612405 -1.313425 21 1 0 0.155582 2.703014 0.078010 22 6 0 0.747459 4.775850 -1.675873 23 1 0 2.096290 3.098409 -1.468444 24 1 0 1.020786 2.981402 -2.850755 25 1 0 1.445590 5.370634 -2.268276 26 1 0 -0.262691 4.999190 -2.032094 27 1 0 0.818428 5.117145 -0.638736 28 6 0 -1.835417 0.120956 -0.478964 29 6 0 -2.773341 -0.632679 0.472064 30 1 0 -2.073040 -0.162722 -1.506203 31 1 0 -2.002538 1.189104 -0.380806 32 6 0 -4.235354 -0.304788 0.112624 33 1 0 -2.622299 -1.715567 0.400614 34 1 0 -2.598661 -0.354585 1.514966 35 6 0 -5.231374 -1.029323 1.023364 36 1 0 -4.392405 0.778282 0.183953 37 1 0 -4.428179 -0.576384 -0.932275 38 1 0 -6.258030 -0.778047 0.749821 39 1 0 -5.124654 -2.115649 0.948605 40 1 0 -5.090589 -0.751536 2.072269 41 6 0 0.056468 -0.092784 1.169351 42 6 0 1.446877 0.403161 1.581966 43 1 0 -0.092179 -1.114201 1.521893 44 1 0 -0.689443 0.532081 1.659141 45 6 0 1.595317 0.299721 3.112297 46 1 0 2.241902 -0.179553 1.108346 47 1 0 1.590728 1.446990 1.287696 48 6 0 2.963423 0.789430 3.597894 49 1 0 0.803228 0.884360 3.595490 50 1 0 1.445117 -0.740478 3.425668 51 1 0 3.041313 0.706534 4.683767 52 1 0 3.776727 0.201830 3.161573 53 1 0 3.130149 1.837897 3.333105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2812217 0.2636715 0.2095186 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1341.2690652021 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.48D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997373 0.004089 0.041024 0.059557 Ang= 8.31 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.982917144 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001121096 0.001233820 0.001249009 2 6 -0.001624026 -0.000879266 0.003072582 3 6 0.001088300 0.000687877 -0.000617779 4 1 0.000340533 -0.000272553 -0.001221483 5 1 0.000369275 0.000123643 -0.000233477 6 6 0.000044995 -0.000468664 0.000332674 7 1 0.000138714 -0.000679624 0.000023800 8 1 0.000119264 0.000328227 0.000498123 9 6 0.000638580 0.000155577 -0.000120209 10 1 -0.000111362 0.000560271 0.000055606 11 1 -0.000047837 -0.000258740 -0.000489614 12 1 -0.000751785 0.000176698 -0.000264603 13 1 0.000216469 -0.000517294 -0.000240966 14 1 0.000199691 0.000396740 0.000407954 15 6 0.000700145 0.000181648 -0.001487870 16 6 -0.000358690 0.000964371 0.002088516 17 1 0.000053940 0.001581263 -0.001941157 18 1 -0.002240840 -0.001096507 0.000857020 19 6 0.000711007 0.000183348 0.000232951 20 1 -0.000415678 0.000516398 -0.001322867 21 1 0.000170645 0.000618060 -0.000410165 22 6 -0.000443968 0.000594260 0.000023528 23 1 -0.000085852 -0.000123822 0.000560694 24 1 -0.000368638 -0.000166539 -0.000387052 25 1 -0.000091840 -0.000797840 0.000022272 26 1 -0.000099626 0.000222083 -0.000548479 27 1 0.000205753 0.000246738 0.000545865 28 6 -0.001960977 0.001062447 0.000296691 29 6 -0.002023113 -0.002007670 -0.000586906 30 1 0.000911039 -0.002551498 -0.000951557 31 1 0.002514665 -0.000282444 0.001601545 32 6 -0.000584953 0.001252278 0.000681677 33 1 -0.000165893 0.000382138 -0.000191352 34 1 0.000432402 -0.000266766 0.000191760 35 6 0.000074969 -0.000376567 0.000055938 36 1 0.000499822 -0.000137230 -0.000011828 37 1 -0.000439194 -0.000245013 -0.000092362 38 1 0.000223885 0.000318874 -0.000738548 39 1 -0.000623479 -0.000060748 0.000014587 40 1 0.000469698 -0.000030459 0.000403490 41 6 0.004062640 -0.001470800 0.000591918 42 6 -0.001439171 0.000819960 -0.000598927 43 1 0.000215269 0.001322035 -0.000603463 44 1 0.001110814 -0.000611155 -0.000406513 45 6 -0.000086721 -0.000826786 0.000444749 46 1 -0.000485175 -0.000353451 -0.000197443 47 1 0.000171892 -0.000153506 -0.000132996 48 6 -0.000159356 0.000019035 -0.000603316 49 1 0.000449525 0.000272934 -0.000216245 50 1 -0.000506697 0.000226604 0.000103328 51 1 0.000222209 0.000583706 0.000518976 52 1 -0.000598683 -0.000170671 0.000068912 53 1 0.000478510 -0.000225421 -0.000326990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062640 RMS 0.000860772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637334 RMS 0.000657947 Search for a local minimum. Step number 4 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.18D-03 DEPred=-5.44D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 1.4270D+00 1.0579D+00 Trust test= 1.14D+00 RLast= 3.53D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00577 0.00577 0.00577 0.00669 Eigenvalues --- 0.00677 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00677 0.00677 0.00742 0.00765 0.00769 Eigenvalues --- 0.00800 0.03324 0.03350 0.03435 0.03502 Eigenvalues --- 0.03753 0.03754 0.03761 0.03771 0.03995 Eigenvalues --- 0.04010 0.04048 0.04051 0.04613 0.04894 Eigenvalues --- 0.04977 0.04989 0.05016 0.05023 0.05023 Eigenvalues --- 0.05025 0.05029 0.05078 0.05081 0.05085 Eigenvalues --- 0.05093 0.05311 0.05648 0.05650 0.05650 Eigenvalues --- 0.05652 0.05731 0.05732 0.05732 0.05739 Eigenvalues --- 0.06257 0.07959 0.07996 0.08018 0.08047 Eigenvalues --- 0.08402 0.08419 0.08432 0.08434 0.09237 Eigenvalues --- 0.09296 0.09379 0.09593 0.11845 0.11863 Eigenvalues --- 0.11914 0.11944 0.12221 0.12235 0.12245 Eigenvalues --- 0.12245 0.12826 0.12840 0.12897 0.12988 Eigenvalues --- 0.14695 0.15229 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.21183 Eigenvalues --- 0.21806 0.21855 0.21864 0.21885 0.21890 Eigenvalues --- 0.21893 0.21896 0.22016 0.22051 0.24220 Eigenvalues --- 0.27624 0.30481 0.30927 0.30927 0.30928 Eigenvalues --- 0.31001 0.31334 0.31347 0.31347 0.31347 Eigenvalues --- 0.31347 0.31348 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31422 Eigenvalues --- 0.31449 0.31542 0.31670 0.31681 0.31681 Eigenvalues --- 0.31681 0.31683 0.31724 0.31735 0.31800 Eigenvalues --- 0.31865 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31877 0.31878 0.31878 0.31897 0.31904 Eigenvalues --- 0.31904 0.31904 0.32397 0.33263 0.35536 Eigenvalues --- 0.35657 0.36774 0.50925 RFO step: Lambda=-3.33322050D-03 EMin= 5.77345176D-03 Quartic linear search produced a step of 0.13189. Iteration 1 RMS(Cart)= 0.09130110 RMS(Int)= 0.00259771 Iteration 2 RMS(Cart)= 0.00410135 RMS(Int)= 0.00005325 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00005314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90365 -0.00061 0.00069 -0.00567 -0.00498 2.89867 R2 2.90680 -0.00318 0.00009 -0.01306 -0.01296 2.89384 R3 2.91687 -0.00242 -0.00242 -0.01114 -0.01356 2.90331 R4 2.91768 -0.00016 -0.00136 -0.00398 -0.00534 2.91235 R5 2.89031 -0.00120 -0.00124 -0.00527 -0.00651 2.88380 R6 2.06244 0.00109 0.00117 0.00521 0.00639 2.06883 R7 2.06262 0.00001 0.00121 0.00148 0.00268 2.06530 R8 2.91104 -0.00015 -0.00057 -0.00210 -0.00267 2.90837 R9 2.06791 0.00069 0.00147 0.00394 0.00541 2.07331 R10 2.06731 0.00059 0.00086 0.00359 0.00445 2.07175 R11 2.89488 -0.00041 -0.00104 -0.00286 -0.00390 2.89097 R12 2.07235 0.00057 0.00113 0.00346 0.00459 2.07694 R13 2.07237 0.00054 0.00111 0.00337 0.00448 2.07685 R14 2.06320 0.00079 0.00136 0.00411 0.00547 2.06868 R15 2.06769 0.00056 0.00115 0.00321 0.00436 2.07206 R16 2.06781 0.00055 0.00114 0.00319 0.00433 2.07214 R17 2.89320 -0.00128 -0.00045 -0.00549 -0.00594 2.88726 R18 2.06400 0.00069 0.00125 0.00378 0.00503 2.06903 R19 2.05220 0.00166 0.00166 0.00708 0.00874 2.06094 R20 2.91198 -0.00021 -0.00044 -0.00236 -0.00280 2.90918 R21 2.06408 0.00130 0.00079 0.00604 0.00683 2.07090 R22 2.07216 0.00009 0.00109 0.00180 0.00289 2.07505 R23 2.89509 -0.00047 -0.00100 -0.00307 -0.00407 2.89102 R24 2.07252 0.00056 0.00113 0.00344 0.00457 2.07709 R25 2.07225 0.00056 0.00112 0.00341 0.00453 2.07678 R26 2.06326 0.00077 0.00137 0.00403 0.00541 2.06867 R27 2.06766 0.00056 0.00115 0.00321 0.00436 2.07202 R28 2.06765 0.00059 0.00114 0.00332 0.00446 2.07211 R29 2.89820 -0.00099 -0.00224 -0.00455 -0.00679 2.89141 R30 2.06332 0.00095 0.00145 0.00469 0.00614 2.06945 R31 2.05147 0.00210 0.00071 0.00864 0.00935 2.06082 R32 2.91177 -0.00004 -0.00045 -0.00175 -0.00220 2.90956 R33 2.07058 0.00021 0.00119 0.00226 0.00345 2.07403 R34 2.06620 0.00030 0.00229 0.00240 0.00469 2.07090 R35 2.89471 -0.00018 -0.00106 -0.00204 -0.00310 2.89161 R36 2.07250 0.00051 0.00114 0.00324 0.00438 2.07688 R37 2.07247 0.00040 0.00112 0.00287 0.00399 2.07646 R38 2.06317 0.00083 0.00136 0.00426 0.00562 2.06879 R39 2.06757 0.00057 0.00115 0.00326 0.00440 2.07198 R40 2.06766 0.00056 0.00110 0.00321 0.00432 2.07198 R41 2.89656 -0.00129 -0.00036 -0.00556 -0.00592 2.89064 R42 2.06117 0.00053 0.00147 0.00327 0.00474 2.06591 R43 2.05862 0.00069 0.00292 0.00357 0.00649 2.06511 R44 2.91205 -0.00014 -0.00038 -0.00210 -0.00248 2.90957 R45 2.06658 0.00052 0.00060 0.00330 0.00391 2.07049 R46 2.06739 0.00026 0.00104 0.00238 0.00343 2.07081 R47 2.89525 -0.00040 -0.00099 -0.00283 -0.00382 2.89143 R48 2.07241 0.00056 0.00112 0.00344 0.00455 2.07696 R49 2.07248 0.00054 0.00112 0.00335 0.00447 2.07696 R50 2.06323 0.00079 0.00138 0.00412 0.00550 2.06872 R51 2.06760 0.00058 0.00116 0.00329 0.00444 2.07204 R52 2.06767 0.00057 0.00113 0.00327 0.00441 2.07208 A1 1.89037 -0.00021 0.00124 -0.00637 -0.00522 1.88515 A2 1.85400 0.00056 0.00433 0.00149 0.00570 1.85970 A3 1.92194 0.00040 0.00131 0.01303 0.01439 1.93633 A4 1.92586 -0.00132 0.00232 -0.01778 -0.01558 1.91028 A5 1.96095 0.00018 0.00017 0.00152 0.00163 1.96257 A6 1.90767 0.00041 -0.00882 0.00805 -0.00084 1.90683 A7 2.05607 -0.00118 -0.00102 -0.00724 -0.00826 2.04781 A8 1.84475 -0.00024 0.00006 -0.00473 -0.00466 1.84009 A9 1.84648 0.00023 -0.00022 0.00150 0.00129 1.84776 A10 1.91516 0.00086 -0.00029 0.00622 0.00590 1.92105 A11 1.91207 0.00050 0.00019 0.00486 0.00503 1.91710 A12 1.88116 -0.00018 0.00154 -0.00068 0.00084 1.88200 A13 1.92143 -0.00050 -0.00120 -0.00189 -0.00309 1.91834 A14 1.93735 0.00024 -0.00035 0.00113 0.00078 1.93813 A15 1.93221 0.00005 -0.00004 -0.00044 -0.00048 1.93173 A16 1.90147 0.00004 0.00058 -0.00090 -0.00033 1.90114 A17 1.89770 0.00024 0.00042 0.00040 0.00081 1.89852 A18 1.87247 -0.00005 0.00068 0.00178 0.00246 1.87493 A19 1.96145 -0.00015 -0.00116 -0.00106 -0.00222 1.95922 A20 1.90873 0.00003 0.00031 -0.00014 0.00016 1.90890 A21 1.90965 -0.00002 0.00015 -0.00054 -0.00039 1.90926 A22 1.91278 0.00003 0.00000 0.00021 0.00021 1.91299 A23 1.91236 0.00009 0.00003 0.00071 0.00074 1.91310 A24 1.85587 0.00002 0.00078 0.00094 0.00172 1.85759 A25 1.93362 -0.00020 -0.00114 -0.00148 -0.00263 1.93100 A26 1.94491 -0.00023 -0.00047 -0.00176 -0.00224 1.94267 A27 1.94517 -0.00022 -0.00048 -0.00169 -0.00217 1.94300 A28 1.87830 0.00020 0.00073 0.00143 0.00216 1.88045 A29 1.87809 0.00020 0.00074 0.00145 0.00218 1.88027 A30 1.88077 0.00028 0.00077 0.00236 0.00312 1.88390 A31 2.06520 -0.00364 0.00108 -0.01971 -0.01869 2.04652 A32 1.85298 0.00050 -0.00126 -0.00700 -0.00839 1.84459 A33 1.84255 0.00072 -0.00245 0.00675 0.00443 1.84698 A34 1.92463 0.00112 0.00108 0.00056 0.00138 1.92601 A35 1.89721 0.00185 -0.00043 0.01828 0.01787 1.91508 A36 1.87133 -0.00038 0.00205 0.00274 0.00473 1.87605 A37 1.91694 -0.00009 -0.00055 0.00067 0.00011 1.91705 A38 1.95235 -0.00060 -0.00040 -0.00754 -0.00794 1.94441 A39 1.93007 0.00029 -0.00031 0.00313 0.00282 1.93290 A40 1.89025 0.00048 0.00030 0.00256 0.00285 1.89310 A41 1.90378 -0.00002 0.00027 0.00111 0.00138 1.90516 A42 1.86904 -0.00005 0.00076 0.00021 0.00096 1.87000 A43 1.96150 -0.00020 -0.00086 -0.00137 -0.00223 1.95927 A44 1.91174 -0.00002 0.00019 -0.00067 -0.00049 1.91126 A45 1.90700 0.00004 0.00011 -0.00021 -0.00010 1.90690 A46 1.91258 0.00012 -0.00004 0.00101 0.00097 1.91355 A47 1.91238 0.00006 -0.00010 0.00040 0.00030 1.91268 A48 1.85562 0.00001 0.00080 0.00097 0.00177 1.85738 A49 1.93374 -0.00025 -0.00097 -0.00188 -0.00286 1.93088 A50 1.94479 -0.00019 -0.00052 -0.00146 -0.00198 1.94281 A51 1.94517 -0.00021 -0.00055 -0.00161 -0.00216 1.94301 A52 1.87809 0.00020 0.00070 0.00144 0.00213 1.88022 A53 1.87854 0.00022 0.00071 0.00150 0.00220 1.88074 A54 1.88054 0.00027 0.00077 0.00232 0.00308 1.88362 A55 2.05627 -0.00125 -0.01047 -0.00721 -0.01775 2.03852 A56 1.84037 -0.00021 0.00418 -0.00694 -0.00247 1.83790 A57 1.86692 -0.00056 -0.00131 -0.00411 -0.00566 1.86126 A58 1.89931 0.00093 0.00682 0.00553 0.01238 1.91169 A59 1.91058 0.00130 0.00006 0.01320 0.01275 1.92333 A60 1.88305 -0.00022 0.00215 -0.00094 0.00102 1.88407 A61 1.90821 0.00109 -0.00124 0.00697 0.00573 1.91394 A62 1.94004 0.00010 0.00010 0.00211 0.00222 1.94226 A63 1.94850 -0.00071 -0.00279 -0.00472 -0.00751 1.94099 A64 1.90276 -0.00075 0.00133 -0.00562 -0.00430 1.89845 A65 1.89649 -0.00006 0.00208 -0.00077 0.00130 1.89779 A66 1.86663 0.00028 0.00074 0.00172 0.00244 1.86908 A67 1.95801 0.00051 -0.00134 0.00246 0.00111 1.95912 A68 1.90801 -0.00015 0.00057 -0.00093 -0.00037 1.90764 A69 1.91387 -0.00036 0.00003 -0.00323 -0.00320 1.91067 A70 1.91275 -0.00016 -0.00007 -0.00020 -0.00027 1.91248 A71 1.91241 -0.00002 0.00010 0.00059 0.00069 1.91309 A72 1.85600 0.00016 0.00085 0.00124 0.00208 1.85808 A73 1.93223 0.00004 -0.00124 0.00034 -0.00090 1.93132 A74 1.94505 -0.00026 -0.00048 -0.00209 -0.00257 1.94248 A75 1.94573 -0.00030 -0.00046 -0.00236 -0.00282 1.94291 A76 1.87876 0.00011 0.00076 0.00093 0.00168 1.88044 A77 1.87837 0.00013 0.00076 0.00116 0.00192 1.88029 A78 1.88076 0.00032 0.00080 0.00227 0.00307 1.88384 A79 2.07708 -0.00207 -0.00019 -0.01014 -0.01032 2.06676 A80 1.84241 0.00051 -0.00200 0.00017 -0.00185 1.84057 A81 1.85257 0.00044 -0.00369 0.00484 0.00118 1.85375 A82 1.91730 0.00053 0.00232 0.00012 0.00239 1.91969 A83 1.89071 0.00099 0.00208 0.00707 0.00912 1.89984 A84 1.87393 -0.00032 0.00156 -0.00159 -0.00011 1.87382 A85 1.91027 0.00025 -0.00050 0.00254 0.00205 1.91232 A86 1.95031 -0.00024 -0.00047 -0.00256 -0.00304 1.94727 A87 1.93433 -0.00013 -0.00045 -0.00078 -0.00123 1.93311 A88 1.90106 0.00003 0.00051 -0.00003 0.00049 1.90155 A89 1.89495 0.00006 0.00051 0.00049 0.00100 1.89595 A90 1.87163 0.00003 0.00046 0.00036 0.00081 1.87245 A91 1.95986 0.00001 -0.00088 -0.00025 -0.00113 1.95872 A92 1.90942 -0.00002 0.00025 -0.00040 -0.00016 1.90927 A93 1.91159 -0.00009 0.00004 -0.00112 -0.00108 1.91051 A94 1.91231 -0.00001 -0.00009 0.00018 0.00009 1.91240 A95 1.91229 0.00005 -0.00003 0.00059 0.00056 1.91285 A96 1.85544 0.00006 0.00082 0.00106 0.00188 1.85733 A97 1.93335 -0.00016 -0.00098 -0.00113 -0.00212 1.93123 A98 1.94520 -0.00023 -0.00053 -0.00179 -0.00232 1.94288 A99 1.94513 -0.00022 -0.00055 -0.00175 -0.00230 1.94283 A100 1.87844 0.00018 0.00070 0.00136 0.00205 1.88049 A101 1.87818 0.00018 0.00071 0.00136 0.00207 1.88025 A102 1.88057 0.00028 0.00078 0.00223 0.00301 1.88358 D1 1.10110 0.00069 -0.00014 0.01459 0.01446 1.11556 D2 -1.04566 0.00054 0.00089 0.01513 0.01600 -1.02966 D3 -3.03801 0.00074 -0.00077 0.01730 0.01653 -3.02148 D4 -3.11327 -0.00066 0.00533 -0.00869 -0.00339 -3.11666 D5 1.02316 -0.00081 0.00635 -0.00815 -0.00185 1.02131 D6 -0.96919 -0.00061 0.00469 -0.00598 -0.00132 -0.97051 D7 -1.04951 0.00035 -0.00196 0.00860 0.00669 -1.04282 D8 3.08692 0.00020 -0.00093 0.00914 0.00824 3.09515 D9 1.09457 0.00040 -0.00259 0.01131 0.00876 1.10333 D10 2.88424 0.00002 0.01101 0.03201 0.04310 2.92734 D11 0.71164 0.00071 0.00985 0.05146 0.06127 0.77291 D12 -1.27148 0.00061 0.00918 0.04843 0.05765 -1.21384 D13 0.86161 0.00019 0.00400 0.04362 0.04762 0.90923 D14 -1.31099 0.00088 0.00284 0.06306 0.06579 -1.24519 D15 2.98908 0.00078 0.00217 0.06004 0.06217 3.05125 D16 -1.27210 0.00049 0.01360 0.04500 0.05867 -1.21343 D17 2.83849 0.00118 0.01244 0.06444 0.07684 2.91533 D18 0.85537 0.00108 0.01177 0.06142 0.07322 0.92859 D19 1.30685 -0.00088 -0.00161 -0.12058 -0.12233 1.18452 D20 -0.81576 -0.00111 -0.00737 -0.11762 -0.12505 -0.94081 D21 -2.81726 -0.00051 -0.01114 -0.11152 -0.12258 -2.93984 D22 -2.93107 -0.00149 0.00327 -0.13649 -0.13333 -3.06440 D23 1.22951 -0.00173 -0.00249 -0.13354 -0.13605 1.09346 D24 -0.77199 -0.00113 -0.00625 -0.12743 -0.13358 -0.90557 D25 -0.76632 -0.00187 -0.00110 -0.14103 -0.14218 -0.90850 D26 -2.88892 -0.00211 -0.00686 -0.13808 -0.14490 -3.03383 D27 1.39276 -0.00151 -0.01063 -0.13197 -0.14243 1.25032 D28 1.64839 -0.00144 0.00063 -0.08989 -0.08925 1.55914 D29 -0.51382 -0.00113 -0.00065 -0.08303 -0.08367 -0.59749 D30 -2.49964 -0.00119 0.00015 -0.08341 -0.08324 -2.58289 D31 -0.46040 -0.00157 -0.00195 -0.09189 -0.09382 -0.55422 D32 -2.62260 -0.00126 -0.00323 -0.08503 -0.08824 -2.71085 D33 1.67476 -0.00132 -0.00243 -0.08540 -0.08782 1.58694 D34 -2.60438 -0.00030 0.00151 -0.07596 -0.07447 -2.67884 D35 1.51660 0.00001 0.00023 -0.06909 -0.06889 1.44771 D36 -0.46922 -0.00005 0.00103 -0.06947 -0.06846 -0.53768 D37 -3.12311 0.00023 0.00089 0.01140 0.01229 -3.11082 D38 -1.01628 0.00010 0.00058 0.00975 0.01033 -1.00595 D39 1.06130 0.00023 0.00118 0.01241 0.01359 1.07489 D40 -1.01239 -0.00023 -0.00003 0.00487 0.00483 -1.00757 D41 1.09443 -0.00036 -0.00033 0.00322 0.00287 1.09731 D42 -3.11118 -0.00024 0.00026 0.00589 0.00613 -3.10504 D43 1.04961 0.00036 0.00179 0.01065 0.01245 1.06206 D44 -3.12675 0.00023 0.00148 0.00900 0.01049 -3.11626 D45 -1.04917 0.00036 0.00208 0.01167 0.01375 -1.03542 D46 3.14097 0.00006 0.00000 0.00218 0.00218 -3.14004 D47 -1.01383 0.00003 -0.00057 0.00164 0.00107 -1.01276 D48 1.01247 0.00006 0.00063 0.00238 0.00300 1.01548 D49 1.01272 0.00005 0.00081 0.00256 0.00338 1.01610 D50 3.14110 0.00002 0.00025 0.00202 0.00227 -3.13982 D51 -1.11578 0.00005 0.00144 0.00276 0.00420 -1.11158 D52 -1.02272 -0.00004 -0.00054 0.00072 0.00018 -1.02254 D53 1.10566 -0.00007 -0.00110 0.00017 -0.00093 1.10473 D54 3.13197 -0.00004 0.00010 0.00091 0.00101 3.13297 D55 3.14129 0.00001 0.00007 0.00013 0.00021 3.14150 D56 -1.05113 -0.00002 -0.00009 -0.00022 -0.00031 -1.05144 D57 1.05061 0.00004 0.00023 0.00042 0.00065 1.05126 D58 1.01521 0.00004 0.00047 0.00089 0.00135 1.01656 D59 3.10597 0.00001 0.00030 0.00053 0.00084 3.10681 D60 -1.07548 0.00007 0.00062 0.00117 0.00179 -1.07368 D61 -1.01494 -0.00005 -0.00049 -0.00077 -0.00127 -1.01620 D62 1.07583 -0.00008 -0.00066 -0.00112 -0.00178 1.07405 D63 -3.10562 -0.00002 -0.00034 -0.00048 -0.00082 -3.10644 D64 3.07203 -0.00001 -0.00373 -0.02407 -0.02783 3.04419 D65 -1.11165 0.00015 -0.00399 -0.02531 -0.02933 -1.14098 D66 0.96996 -0.00011 -0.00351 -0.02789 -0.03143 0.93853 D67 -1.07427 -0.00118 -0.00369 -0.04860 -0.05232 -1.12658 D68 1.02525 -0.00102 -0.00395 -0.04985 -0.05382 0.97143 D69 3.10685 -0.00128 -0.00347 -0.05242 -0.05592 3.05094 D70 0.97251 0.00009 -0.00086 -0.03419 -0.03499 0.93752 D71 3.07202 0.00024 -0.00112 -0.03543 -0.03649 3.03553 D72 -1.12955 -0.00002 -0.00064 -0.03801 -0.03859 -1.16814 D73 3.13941 -0.00031 -0.00026 -0.00768 -0.00794 3.13147 D74 -1.01348 -0.00030 -0.00076 -0.00779 -0.00855 -1.02203 D75 1.01271 -0.00027 0.00036 -0.00712 -0.00676 1.00595 D76 1.00264 0.00018 0.00039 -0.00044 -0.00005 1.00259 D77 3.13293 0.00019 -0.00011 -0.00055 -0.00066 3.13227 D78 -1.12406 0.00022 0.00101 0.00011 0.00113 -1.12293 D79 -1.02586 -0.00001 -0.00082 -0.00269 -0.00351 -1.02937 D80 1.10443 0.00000 -0.00132 -0.00280 -0.00412 1.10031 D81 3.13063 0.00002 -0.00019 -0.00214 -0.00233 3.12829 D82 -3.13940 -0.00001 0.00004 -0.00032 -0.00028 -3.13969 D83 -1.04890 -0.00004 -0.00008 -0.00074 -0.00082 -1.04971 D84 1.05246 0.00002 0.00016 0.00011 0.00027 1.05274 D85 1.01397 0.00006 0.00041 0.00074 0.00116 1.01513 D86 3.10448 0.00003 0.00029 0.00033 0.00062 3.10510 D87 -1.07735 0.00009 0.00054 0.00118 0.00171 -1.07564 D88 -1.01577 -0.00006 -0.00047 -0.00123 -0.00170 -1.01747 D89 1.07474 -0.00009 -0.00059 -0.00164 -0.00224 1.07250 D90 -3.10709 -0.00002 -0.00035 -0.00079 -0.00115 -3.10823 D91 -3.09880 0.00014 -0.00693 0.01678 0.00993 -3.08887 D92 -0.99734 -0.00002 -0.00601 0.01568 0.00974 -0.98760 D93 1.08538 -0.00007 -0.00688 0.01612 0.00931 1.09469 D94 -1.00675 -0.00026 -0.00272 0.00699 0.00413 -1.00262 D95 1.09470 -0.00042 -0.00181 0.00589 0.00395 1.09865 D96 -3.10576 -0.00046 -0.00268 0.00633 0.00352 -3.10224 D97 1.04738 0.00075 0.00359 0.01659 0.02024 1.06761 D98 -3.13435 0.00059 0.00451 0.01548 0.02005 -3.11430 D99 -1.05163 0.00054 0.00364 0.01593 0.01962 -1.03201 D100 3.13878 0.00023 0.00119 0.00406 0.00525 -3.13915 D101 -1.01887 0.00025 0.00060 0.00479 0.00540 -1.01347 D102 1.00957 0.00016 0.00196 0.00392 0.00588 1.01545 D103 1.01468 -0.00010 0.00099 0.00065 0.00166 1.01634 D104 3.14022 -0.00008 0.00041 0.00138 0.00180 -3.14116 D105 -1.11453 -0.00017 0.00176 0.00051 0.00229 -1.11224 D106 -1.01384 0.00000 -0.00170 0.00210 0.00039 -1.01344 D107 1.11170 0.00002 -0.00228 0.00283 0.00054 1.11224 D108 3.14013 -0.00007 -0.00093 0.00196 0.00102 3.14115 D109 3.13880 0.00005 0.00020 0.00068 0.00088 3.13968 D110 -1.05387 0.00004 0.00000 0.00070 0.00070 -1.05317 D111 1.04833 0.00006 0.00038 0.00054 0.00092 1.04926 D112 1.01598 0.00002 0.00043 0.00036 0.00079 1.01676 D113 3.10649 0.00001 0.00023 0.00038 0.00061 3.10709 D114 -1.07449 0.00003 0.00062 0.00022 0.00083 -1.07366 D115 -1.01433 -0.00007 -0.00061 -0.00136 -0.00196 -1.01630 D116 1.07618 -0.00008 -0.00081 -0.00134 -0.00214 1.07404 D117 -3.10480 -0.00007 -0.00042 -0.00150 -0.00192 -3.10672 D118 -3.11892 0.00028 0.00012 0.01976 0.01987 -3.09905 D119 -1.01164 0.00033 0.00012 0.01978 0.01989 -0.99175 D120 1.07477 0.00012 0.00008 0.01802 0.01809 1.09286 D121 -0.99380 -0.00014 -0.00074 0.01232 0.01156 -0.98224 D122 1.11348 -0.00009 -0.00074 0.01234 0.01157 1.12506 D123 -3.08330 -0.00030 -0.00078 0.01057 0.00977 -3.07352 D124 1.04821 0.00034 0.00348 0.01454 0.01806 1.06627 D125 -3.12769 0.00039 0.00349 0.01456 0.01808 -3.10961 D126 -1.04129 0.00018 0.00345 0.01280 0.01628 -1.02501 D127 -3.13499 -0.00001 0.00020 0.00247 0.00267 -3.13231 D128 -1.00778 -0.00003 -0.00033 0.00226 0.00192 -1.00586 D129 1.01950 -0.00002 0.00081 0.00268 0.00348 1.02298 D130 1.01124 0.00011 0.00077 0.00405 0.00482 1.01606 D131 3.13844 0.00009 0.00024 0.00383 0.00407 -3.14067 D132 -1.11747 0.00010 0.00138 0.00425 0.00563 -1.11183 D133 -1.02146 0.00003 -0.00033 0.00337 0.00303 -1.01842 D134 1.10575 0.00001 -0.00086 0.00315 0.00228 1.10803 D135 3.13303 0.00001 0.00028 0.00357 0.00385 3.13687 D136 3.14036 0.00002 0.00008 0.00022 0.00030 3.14066 D137 -1.05187 -0.00001 -0.00005 -0.00001 -0.00006 -1.05193 D138 1.04978 0.00004 0.00021 0.00041 0.00061 1.05040 D139 1.01480 0.00004 0.00042 0.00077 0.00119 1.01599 D140 3.10576 0.00002 0.00029 0.00054 0.00083 3.10659 D141 -1.07578 0.00006 0.00055 0.00096 0.00151 -1.07427 D142 -1.01452 -0.00006 -0.00050 -0.00096 -0.00145 -1.01597 D143 1.07644 -0.00008 -0.00063 -0.00118 -0.00181 1.07463 D144 -3.10510 -0.00003 -0.00037 -0.00077 -0.00113 -3.10623 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.448590 0.001800 NO RMS Displacement 0.091259 0.001200 NO Predicted change in Energy=-2.349377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.354431 -0.013336 -0.293663 2 6 0 -0.331837 -1.418888 -0.907503 3 6 0 1.004230 -2.156139 -0.921031 4 1 0 -0.703580 -1.296226 -1.929900 5 1 0 -1.070709 -2.000264 -0.350259 6 6 0 0.841973 -3.522542 -1.610431 7 1 0 1.768436 -1.577007 -1.454262 8 1 0 1.367862 -2.317292 0.100600 9 6 0 2.152914 -4.310032 -1.651629 10 1 0 0.076241 -4.108420 -1.082837 11 1 0 0.469067 -3.373160 -2.633404 12 1 0 2.007589 -5.275626 -2.146470 13 1 0 2.927908 -3.765017 -2.203558 14 1 0 2.532229 -4.506101 -0.641655 15 6 0 0.537456 0.891220 -1.148856 16 6 0 0.445949 2.396707 -0.904880 17 1 0 0.285482 0.657935 -2.188499 18 1 0 1.559154 0.551582 -0.975085 19 6 0 1.505490 3.128114 -1.748908 20 1 0 -0.542191 2.786281 -1.174604 21 1 0 0.606996 2.629315 0.156118 22 6 0 1.453226 4.644988 -1.556978 23 1 0 2.505654 2.756586 -1.484762 24 1 0 1.354238 2.885565 -2.810065 25 1 0 2.214971 5.137766 -2.169569 26 1 0 0.476943 5.050189 -1.848380 27 1 0 1.634763 4.921145 -0.511452 28 6 0 -1.808255 0.476697 -0.375434 29 6 0 -2.830661 -0.247176 0.503091 30 1 0 -2.090149 0.370891 -1.428335 31 1 0 -1.793090 1.540713 -0.136870 32 6 0 -4.236612 0.321573 0.237708 33 1 0 -2.840959 -1.325090 0.296780 34 1 0 -2.596555 -0.125071 1.566678 35 6 0 -5.308084 -0.360464 1.091055 36 1 0 -4.235957 1.401570 0.441384 37 1 0 -4.483766 0.205611 -0.826652 38 1 0 -6.295442 0.064363 0.883358 39 1 0 -5.356908 -1.436092 0.884104 40 1 0 -5.107340 -0.231286 2.161198 41 6 0 0.087345 -0.049668 1.182362 42 6 0 1.575681 0.103197 1.500718 43 1 0 -0.282829 -1.000868 1.573953 44 1 0 -0.465165 0.747449 1.685916 45 6 0 1.793817 -0.023688 3.019573 46 1 0 2.176988 -0.657198 0.990138 47 1 0 1.944010 1.082442 1.174763 48 6 0 3.265406 0.133293 3.408057 49 1 0 1.192791 0.735687 3.539277 50 1 0 1.424219 -1.000366 3.362312 51 1 0 3.390792 0.039705 4.491540 52 1 0 3.887379 -0.634127 2.932156 53 1 0 3.653709 1.114609 3.110494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2867499 0.2662405 0.2089763 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1345.4025989247 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.43D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996650 -0.013686 -0.018508 0.078474 Ang= -9.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.985136873 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001471281 0.000437010 0.000493947 2 6 -0.001049153 0.000546367 0.001817433 3 6 -0.000263742 -0.000335629 0.000391126 4 1 0.000329894 0.000634666 0.000765202 5 1 -0.000093169 -0.002199365 0.000433101 6 6 -0.000600893 0.000421878 -0.000966699 7 1 -0.000601870 0.001170157 0.000462605 8 1 -0.001133592 -0.000317084 -0.001481806 9 6 -0.001090530 -0.000547777 0.000804404 10 1 0.000264529 -0.000914282 -0.000175315 11 1 0.000220970 0.000427005 0.000812852 12 1 0.001054060 -0.000279234 0.000397215 13 1 -0.000359913 0.000906913 0.000142247 14 1 -0.000361880 -0.000433511 -0.000806241 15 6 -0.000417923 -0.000768302 -0.000500161 16 6 0.000640859 0.000514782 0.000903456 17 1 0.001198474 0.000828017 -0.000019394 18 1 -0.000280883 0.000118578 -0.001785630 19 6 -0.000401506 -0.000709714 0.000343072 20 1 -0.000461540 -0.000563082 0.000847532 21 1 -0.000373840 -0.000011421 -0.000982448 22 6 0.001176745 -0.000750196 -0.000392437 23 1 0.000092070 0.000463787 -0.000853748 24 1 0.000452346 0.000333434 0.000787966 25 1 0.000141490 0.001141910 -0.000013302 26 1 -0.000073101 -0.000486371 0.000877472 27 1 -0.000468016 -0.000444355 -0.000739250 28 6 -0.001332268 -0.000130993 -0.000806947 29 6 -0.000531095 0.000107605 -0.000067038 30 1 0.001674459 -0.000877602 0.000303012 31 1 -0.000638065 0.001276083 0.001364398 32 6 0.000565979 -0.000072998 -0.000777796 33 1 0.001802594 0.000364861 -0.000730545 34 1 -0.000364141 -0.000675299 -0.000322079 35 6 -0.000009607 0.001285289 -0.000305114 36 1 -0.000960333 0.000069904 0.000006107 37 1 0.000498932 0.000210479 0.000726089 38 1 -0.000409531 -0.000293526 0.001071794 39 1 0.000937805 0.000003812 -0.000170542 40 1 -0.000544447 -0.000230587 -0.000775203 41 6 0.001577093 0.000955837 -0.000627769 42 6 -0.000819605 -0.001010871 0.000219283 43 1 0.001093660 -0.000056770 -0.000719371 44 1 -0.000364727 -0.000889013 -0.000454680 45 6 0.000180855 0.001189197 -0.000006680 46 1 0.002114736 0.000321075 -0.000486159 47 1 -0.000591249 0.000446168 0.000302758 48 6 0.000407293 -0.000513305 0.001213303 49 1 -0.000874973 -0.000258431 0.000251937 50 1 0.000663438 -0.000590009 -0.000311696 51 1 -0.000371107 -0.000824617 -0.000731630 52 1 0.000897001 0.000385799 -0.000132584 53 1 -0.000671303 0.000623732 0.000403950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199365 RMS 0.000757551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005616601 RMS 0.000762458 Search for a local minimum. Step number 5 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.22D-03 DEPred=-2.35D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.7792D+00 1.5950D+00 Trust test= 9.45D-01 RLast= 5.32D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00477 0.00577 0.00577 0.00577 0.00579 Eigenvalues --- 0.00677 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00677 0.00681 0.00708 0.00765 0.00772 Eigenvalues --- 0.00911 0.03385 0.03413 0.03478 0.03750 Eigenvalues --- 0.03768 0.03769 0.03770 0.03771 0.04005 Eigenvalues --- 0.04018 0.04028 0.04050 0.04645 0.04956 Eigenvalues --- 0.04980 0.05012 0.05022 0.05028 0.05028 Eigenvalues --- 0.05029 0.05037 0.05081 0.05082 0.05091 Eigenvalues --- 0.05096 0.05358 0.05671 0.05672 0.05672 Eigenvalues --- 0.05673 0.05756 0.05757 0.05758 0.05758 Eigenvalues --- 0.06422 0.07975 0.08009 0.08020 0.08038 Eigenvalues --- 0.08404 0.08406 0.08408 0.08409 0.09040 Eigenvalues --- 0.09209 0.09236 0.09588 0.11847 0.11884 Eigenvalues --- 0.11915 0.11922 0.12223 0.12225 0.12227 Eigenvalues --- 0.12228 0.12732 0.12757 0.12781 0.12925 Eigenvalues --- 0.14673 0.15424 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16080 0.21285 Eigenvalues --- 0.21712 0.21861 0.21869 0.21889 0.21893 Eigenvalues --- 0.21894 0.21898 0.21987 0.22598 0.24100 Eigenvalues --- 0.30233 0.30701 0.30927 0.30927 0.30928 Eigenvalues --- 0.31251 0.31318 0.31347 0.31347 0.31347 Eigenvalues --- 0.31348 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31411 0.31439 Eigenvalues --- 0.31478 0.31631 0.31679 0.31681 0.31681 Eigenvalues --- 0.31681 0.31699 0.31734 0.31794 0.31803 Eigenvalues --- 0.31869 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31877 Eigenvalues --- 0.31877 0.31878 0.31894 0.31904 0.31904 Eigenvalues --- 0.31904 0.32106 0.33177 0.35013 0.35530 Eigenvalues --- 0.36483 0.36765 0.51646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.72882800D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23895 -0.23895 Iteration 1 RMS(Cart)= 0.09932530 RMS(Int)= 0.00291725 Iteration 2 RMS(Cart)= 0.00502642 RMS(Int)= 0.00011900 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00011887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89867 0.00372 -0.00119 0.01330 0.01211 2.91078 R2 2.89384 0.00093 -0.00310 -0.00268 -0.00578 2.88806 R3 2.90331 0.00117 -0.00324 -0.00056 -0.00380 2.89951 R4 2.91235 0.00024 -0.00128 -0.00177 -0.00304 2.90930 R5 2.88380 0.00095 -0.00156 0.00155 0.00000 2.88379 R6 2.06883 -0.00100 0.00153 -0.00264 -0.00111 2.06772 R7 2.06530 -0.00208 0.00064 -0.00844 -0.00780 2.05750 R8 2.90837 0.00082 -0.00064 0.00387 0.00323 2.91161 R9 2.07331 -0.00130 0.00129 -0.00425 -0.00296 2.07036 R10 2.07175 -0.00174 0.00106 -0.00614 -0.00508 2.06668 R11 2.89097 0.00093 -0.00093 0.00344 0.00251 2.89348 R12 2.07694 -0.00096 0.00110 -0.00336 -0.00226 2.07468 R13 2.07685 -0.00094 0.00107 -0.00335 -0.00228 2.07457 R14 2.06868 -0.00112 0.00131 -0.00337 -0.00206 2.06661 R15 2.07206 -0.00097 0.00104 -0.00322 -0.00217 2.06988 R16 2.07214 -0.00097 0.00103 -0.00323 -0.00220 2.06994 R17 2.88726 0.00059 -0.00142 -0.00030 -0.00172 2.88554 R18 2.06903 -0.00097 0.00120 -0.00312 -0.00192 2.06711 R19 2.06094 -0.00148 0.00209 -0.00226 -0.00017 2.06077 R20 2.90918 0.00061 -0.00067 0.00305 0.00238 2.91155 R21 2.07090 -0.00109 0.00163 -0.00216 -0.00053 2.07037 R22 2.07505 -0.00090 0.00069 -0.00397 -0.00328 2.07177 R23 2.89102 0.00091 -0.00097 0.00328 0.00231 2.89333 R24 2.07709 -0.00097 0.00109 -0.00345 -0.00236 2.07474 R25 2.07678 -0.00095 0.00108 -0.00335 -0.00226 2.07451 R26 2.06867 -0.00110 0.00129 -0.00335 -0.00205 2.06662 R27 2.07202 -0.00099 0.00104 -0.00330 -0.00226 2.06975 R28 2.07211 -0.00096 0.00107 -0.00317 -0.00210 2.07001 R29 2.89141 0.00046 -0.00162 -0.00110 -0.00272 2.88869 R30 2.06945 -0.00075 0.00147 -0.00174 -0.00027 2.06918 R31 2.06082 -0.00103 0.00223 -0.00009 0.00214 2.06296 R32 2.90956 0.00067 -0.00053 0.00357 0.00305 2.91261 R33 2.07403 -0.00180 0.00082 -0.00731 -0.00648 2.06755 R34 2.07090 -0.00070 0.00112 -0.00146 -0.00034 2.07056 R35 2.89161 0.00075 -0.00074 0.00308 0.00234 2.89394 R36 2.07688 -0.00094 0.00105 -0.00342 -0.00237 2.07451 R37 2.07646 -0.00089 0.00095 -0.00339 -0.00244 2.07402 R38 2.06879 -0.00116 0.00134 -0.00348 -0.00213 2.06666 R39 2.07198 -0.00093 0.00105 -0.00305 -0.00200 2.06998 R40 2.07198 -0.00096 0.00103 -0.00322 -0.00219 2.06980 R41 2.89064 0.00084 -0.00141 0.00051 -0.00091 2.88973 R42 2.06591 -0.00093 0.00113 -0.00299 -0.00186 2.06405 R43 2.06511 -0.00059 0.00155 0.00005 0.00160 2.06671 R44 2.90957 0.00063 -0.00059 0.00324 0.00265 2.91222 R45 2.07049 -0.00205 0.00093 -0.00740 -0.00647 2.06402 R46 2.07081 -0.00079 0.00082 -0.00277 -0.00195 2.06886 R47 2.89143 0.00083 -0.00091 0.00311 0.00220 2.89363 R48 2.07696 -0.00092 0.00109 -0.00325 -0.00216 2.07480 R49 2.07696 -0.00094 0.00107 -0.00338 -0.00231 2.07465 R50 2.06872 -0.00113 0.00131 -0.00343 -0.00211 2.06661 R51 2.07204 -0.00097 0.00106 -0.00318 -0.00212 2.06992 R52 2.07208 -0.00098 0.00105 -0.00327 -0.00222 2.06986 A1 1.88515 -0.00013 -0.00125 0.00972 0.00862 1.89377 A2 1.85970 0.00073 0.00136 0.01936 0.02103 1.88074 A3 1.93633 0.00133 0.00344 0.03245 0.03603 1.97236 A4 1.91028 -0.00053 -0.00372 -0.03006 -0.03420 1.87608 A5 1.96257 -0.00009 0.00039 -0.00652 -0.00731 1.95526 A6 1.90683 -0.00127 -0.00020 -0.02391 -0.02502 1.88181 A7 2.04781 0.00562 -0.00197 0.02858 0.02658 2.07439 A8 1.84009 -0.00220 -0.00111 -0.01500 -0.01609 1.82401 A9 1.84776 -0.00095 0.00031 0.00346 0.00371 1.85147 A10 1.92105 -0.00126 0.00141 -0.00446 -0.00298 1.91807 A11 1.91710 -0.00220 0.00120 -0.00958 -0.00856 1.90854 A12 1.88200 0.00079 0.00020 -0.00500 -0.00485 1.87715 A13 1.91834 0.00006 -0.00074 -0.00298 -0.00371 1.91463 A14 1.93813 0.00041 0.00019 0.00772 0.00790 1.94602 A15 1.93173 0.00008 -0.00012 0.00146 0.00132 1.93305 A16 1.90114 -0.00037 -0.00008 -0.00407 -0.00414 1.89700 A17 1.89852 -0.00026 0.00019 -0.00391 -0.00371 1.89480 A18 1.87493 0.00005 0.00059 0.00156 0.00212 1.87705 A19 1.95922 0.00053 -0.00053 0.00264 0.00210 1.96133 A20 1.90890 -0.00019 0.00004 -0.00090 -0.00086 1.90803 A21 1.90926 -0.00015 -0.00009 -0.00066 -0.00076 1.90851 A22 1.91299 -0.00011 0.00005 -0.00009 -0.00004 1.91295 A23 1.91310 -0.00013 0.00018 0.00020 0.00037 1.91347 A24 1.85759 0.00001 0.00041 -0.00140 -0.00099 1.85660 A25 1.93100 0.00037 -0.00063 0.00161 0.00098 1.93197 A26 1.94267 0.00016 -0.00054 0.00059 0.00005 1.94272 A27 1.94300 0.00015 -0.00052 0.00057 0.00005 1.94305 A28 1.88045 -0.00027 0.00052 -0.00140 -0.00089 1.87956 A29 1.88027 -0.00027 0.00052 -0.00144 -0.00092 1.87935 A30 1.88390 -0.00017 0.00075 -0.00009 0.00066 1.88456 A31 2.04652 -0.00043 -0.00447 -0.01606 -0.02057 2.02594 A32 1.84459 0.00022 -0.00200 -0.00185 -0.00398 1.84061 A33 1.84698 0.00031 0.00106 0.00509 0.00629 1.85326 A34 1.92601 0.00001 0.00033 0.00186 0.00194 1.92795 A35 1.91508 -0.00003 0.00427 0.00933 0.01363 1.92872 A36 1.87605 -0.00005 0.00113 0.00265 0.00373 1.87979 A37 1.91705 0.00088 0.00003 0.00474 0.00475 1.92180 A38 1.94441 -0.00050 -0.00190 -0.00848 -0.01037 1.93404 A39 1.93290 -0.00003 0.00067 0.00379 0.00444 1.93734 A40 1.89310 -0.00008 0.00068 0.00230 0.00299 1.89609 A41 1.90516 -0.00036 0.00033 0.00057 0.00087 1.90602 A42 1.87000 0.00007 0.00023 -0.00299 -0.00276 1.86724 A43 1.95927 0.00061 -0.00053 0.00315 0.00262 1.96189 A44 1.91126 -0.00028 -0.00012 -0.00219 -0.00231 1.90895 A45 1.90690 -0.00017 -0.00002 -0.00070 -0.00073 1.90616 A46 1.91355 -0.00007 0.00023 0.00088 0.00112 1.91467 A47 1.91268 -0.00015 0.00007 0.00005 0.00012 1.91281 A48 1.85738 0.00003 0.00042 -0.00145 -0.00103 1.85635 A49 1.93088 0.00039 -0.00068 0.00172 0.00103 1.93191 A50 1.94281 0.00015 -0.00047 0.00060 0.00013 1.94294 A51 1.94301 0.00014 -0.00052 0.00048 -0.00004 1.94297 A52 1.88022 -0.00027 0.00051 -0.00140 -0.00089 1.87932 A53 1.88074 -0.00027 0.00053 -0.00135 -0.00082 1.87992 A54 1.88362 -0.00017 0.00074 -0.00022 0.00052 1.88414 A55 2.03852 0.00306 -0.00424 0.00784 0.00328 2.04180 A56 1.83790 -0.00083 -0.00059 0.00885 0.00793 1.84583 A57 1.86126 -0.00128 -0.00135 -0.02494 -0.02643 1.83483 A58 1.91169 -0.00001 0.00296 0.02468 0.02744 1.93913 A59 1.92333 -0.00146 0.00305 -0.01548 -0.01262 1.91071 A60 1.88407 0.00042 0.00024 -0.00136 -0.00100 1.88307 A61 1.91394 0.00079 0.00137 0.00532 0.00667 1.92061 A62 1.94226 0.00044 0.00053 0.01024 0.01079 1.95305 A63 1.94099 -0.00069 -0.00179 -0.01097 -0.01275 1.92825 A64 1.89845 -0.00074 -0.00103 -0.00638 -0.00747 1.89099 A65 1.89779 0.00003 0.00031 0.00149 0.00181 1.89960 A66 1.86908 0.00014 0.00058 0.00005 0.00066 1.86973 A67 1.95912 0.00045 0.00027 0.00338 0.00365 1.96277 A68 1.90764 -0.00008 -0.00009 0.00031 0.00022 1.90786 A69 1.91067 -0.00024 -0.00076 -0.00346 -0.00423 1.90644 A70 1.91248 -0.00012 -0.00006 0.00015 0.00009 1.91256 A71 1.91309 -0.00003 0.00016 0.00057 0.00074 1.91383 A72 1.85808 0.00000 0.00050 -0.00120 -0.00071 1.85737 A73 1.93132 0.00026 -0.00022 0.00138 0.00116 1.93248 A74 1.94248 0.00019 -0.00061 0.00076 0.00014 1.94262 A75 1.94291 0.00016 -0.00067 0.00046 -0.00022 1.94269 A76 1.88044 -0.00025 0.00040 -0.00151 -0.00111 1.87933 A77 1.88029 -0.00022 0.00046 -0.00119 -0.00073 1.87956 A78 1.88384 -0.00018 0.00073 -0.00005 0.00068 1.88452 A79 2.06676 0.00143 -0.00247 -0.00221 -0.00474 2.06202 A80 1.84057 -0.00051 -0.00044 0.00457 0.00411 1.84467 A81 1.85375 -0.00090 0.00028 -0.01498 -0.01474 1.83901 A82 1.91969 0.00024 0.00057 0.01623 0.01677 1.93646 A83 1.89984 -0.00051 0.00218 -0.00222 -0.00016 1.89967 A84 1.87382 0.00015 -0.00003 -0.00223 -0.00228 1.87154 A85 1.91232 0.00007 0.00049 0.00121 0.00169 1.91401 A86 1.94727 0.00039 -0.00073 0.00552 0.00478 1.95205 A87 1.93311 -0.00013 -0.00029 -0.00266 -0.00295 1.93015 A88 1.90155 -0.00014 0.00012 0.00126 0.00136 1.90291 A89 1.89595 0.00003 0.00024 0.00049 0.00073 1.89667 A90 1.87245 -0.00023 0.00019 -0.00597 -0.00577 1.86667 A91 1.95872 0.00036 -0.00027 0.00211 0.00184 1.96056 A92 1.90927 -0.00007 -0.00004 0.00012 0.00008 1.90935 A93 1.91051 -0.00016 -0.00026 -0.00156 -0.00182 1.90869 A94 1.91240 -0.00009 0.00002 0.00006 0.00008 1.91248 A95 1.91285 -0.00003 0.00013 0.00056 0.00069 1.91354 A96 1.85733 -0.00003 0.00045 -0.00148 -0.00104 1.85629 A97 1.93123 0.00029 -0.00051 0.00115 0.00064 1.93187 A98 1.94288 0.00018 -0.00055 0.00076 0.00020 1.94308 A99 1.94283 0.00017 -0.00055 0.00069 0.00014 1.94297 A100 1.88049 -0.00025 0.00049 -0.00126 -0.00077 1.87972 A101 1.88025 -0.00024 0.00049 -0.00126 -0.00077 1.87948 A102 1.88358 -0.00019 0.00072 -0.00023 0.00049 1.88407 D1 1.11556 0.00030 0.00345 -0.00211 0.00131 1.11687 D2 -1.02966 -0.00004 0.00382 -0.00332 0.00059 -1.02907 D3 -3.02148 0.00044 0.00395 0.00735 0.01141 -3.01007 D4 -3.11666 0.00000 -0.00081 -0.02217 -0.02327 -3.13992 D5 1.02131 -0.00034 -0.00044 -0.02338 -0.02399 0.99732 D6 -0.97051 0.00014 -0.00031 -0.01271 -0.01317 -0.98368 D7 -1.04282 -0.00036 0.00160 -0.02149 -0.01983 -1.06265 D8 3.09515 -0.00070 0.00197 -0.02270 -0.02056 3.07460 D9 1.10333 -0.00022 0.00209 -0.01203 -0.00974 1.09360 D10 2.92734 0.00014 0.01030 0.08118 0.09158 3.01892 D11 0.77291 0.00024 0.01464 0.09109 0.10573 0.87864 D12 -1.21384 0.00006 0.01378 0.08671 0.10054 -1.11329 D13 0.90923 -0.00037 0.01138 0.06884 0.08029 0.98952 D14 -1.24519 -0.00027 0.01572 0.07875 0.09443 -1.15076 D15 3.05125 -0.00045 0.01486 0.07436 0.08925 3.14049 D16 -1.21343 0.00167 0.01402 0.12474 0.13874 -1.07469 D17 2.91533 0.00177 0.01836 0.13465 0.15288 3.06822 D18 0.92859 0.00159 0.01750 0.13026 0.14770 1.07629 D19 1.18452 0.00064 -0.02923 -0.07925 -0.10852 1.07600 D20 -0.94081 -0.00065 -0.02988 -0.12275 -0.15265 -1.09346 D21 -2.93984 -0.00020 -0.02929 -0.11432 -0.14354 -3.08339 D22 -3.06440 0.00062 -0.03186 -0.07259 -0.10484 3.11395 D23 1.09346 -0.00068 -0.03251 -0.11610 -0.14897 0.94449 D24 -0.90557 -0.00022 -0.03192 -0.10767 -0.13986 -1.04544 D25 -0.90850 -0.00067 -0.03397 -0.11600 -0.14968 -1.05818 D26 -3.03383 -0.00197 -0.03462 -0.15950 -0.19381 3.05555 D27 1.25032 -0.00151 -0.03404 -0.15107 -0.18470 1.06563 D28 1.55914 0.00043 -0.02133 -0.00172 -0.02293 1.53621 D29 -0.59749 -0.00045 -0.01999 -0.02559 -0.04544 -0.64293 D30 -2.58289 -0.00001 -0.01989 -0.01864 -0.03834 -2.62123 D31 -0.55422 -0.00029 -0.02242 -0.03283 -0.05530 -0.60952 D32 -2.71085 -0.00117 -0.02109 -0.05670 -0.07781 -2.78865 D33 1.58694 -0.00074 -0.02098 -0.04975 -0.07071 1.51623 D34 -2.67884 0.00133 -0.01779 0.02648 0.00852 -2.67032 D35 1.44771 0.00045 -0.01646 0.00261 -0.01399 1.43373 D36 -0.53768 0.00088 -0.01636 0.00956 -0.00689 -0.54458 D37 -3.11082 0.00051 0.00294 0.04990 0.05281 -3.05800 D38 -1.00595 0.00035 0.00247 0.04785 0.05028 -0.95567 D39 1.07489 0.00073 0.00325 0.05576 0.05899 1.13388 D40 -1.00757 0.00063 0.00115 0.04697 0.04813 -0.95944 D41 1.09731 0.00047 0.00069 0.04491 0.04559 1.14289 D42 -3.10504 0.00086 0.00147 0.05283 0.05430 -3.05075 D43 1.06206 -0.00052 0.00297 0.03224 0.03525 1.09731 D44 -3.11626 -0.00068 0.00251 0.03019 0.03271 -3.08354 D45 -1.03542 -0.00029 0.00329 0.03810 0.04142 -0.99400 D46 -3.14004 0.00013 0.00052 0.00715 0.00767 -3.13236 D47 -1.01276 0.00021 0.00025 0.00817 0.00843 -1.00434 D48 1.01548 0.00004 0.00072 0.00560 0.00632 1.02180 D49 1.01610 -0.00018 0.00081 0.00209 0.00290 1.01899 D50 -3.13982 -0.00009 0.00054 0.00311 0.00365 -3.13617 D51 -1.11158 -0.00027 0.00100 0.00054 0.00154 -1.11004 D52 -1.02254 0.00011 0.00004 0.00465 0.00469 -1.01784 D53 1.10473 0.00019 -0.00022 0.00567 0.00545 1.11018 D54 3.13297 0.00002 0.00024 0.00310 0.00334 3.13631 D55 3.14150 -0.00001 0.00005 -0.00006 -0.00001 3.14149 D56 -1.05144 -0.00001 -0.00007 -0.00037 -0.00044 -1.05188 D57 1.05126 -0.00001 0.00016 0.00032 0.00047 1.05173 D58 1.01656 -0.00006 0.00032 -0.00062 -0.00029 1.01626 D59 3.10681 -0.00005 0.00020 -0.00093 -0.00073 3.10608 D60 -1.07368 -0.00006 0.00043 -0.00025 0.00018 -1.07350 D61 -1.01620 0.00006 -0.00030 0.00101 0.00071 -1.01549 D62 1.07405 0.00007 -0.00043 0.00070 0.00028 1.07433 D63 -3.10644 0.00006 -0.00020 0.00139 0.00119 -3.10525 D64 3.04419 -0.00024 -0.00665 -0.04647 -0.05315 2.99105 D65 -1.14098 -0.00008 -0.00701 -0.04593 -0.05297 -1.19395 D66 0.93853 -0.00034 -0.00751 -0.05272 -0.06027 0.87826 D67 -1.12658 -0.00025 -0.01250 -0.05936 -0.07187 -1.19845 D68 0.97143 -0.00009 -0.01286 -0.05882 -0.07170 0.89973 D69 3.05094 -0.00036 -0.01336 -0.06561 -0.07899 2.97195 D70 0.93752 -0.00032 -0.00836 -0.04925 -0.05755 0.87998 D71 3.03553 -0.00016 -0.00872 -0.04870 -0.05737 2.97816 D72 -1.16814 -0.00042 -0.00922 -0.05549 -0.06467 -1.23281 D73 3.13147 -0.00019 -0.00190 -0.01436 -0.01626 3.11522 D74 -1.02203 -0.00007 -0.00204 -0.01265 -0.01470 -1.03673 D75 1.00595 -0.00028 -0.00162 -0.01603 -0.01764 0.98831 D76 1.00259 -0.00006 -0.00001 -0.00831 -0.00833 0.99427 D77 3.13227 0.00006 -0.00016 -0.00661 -0.00677 3.12550 D78 -1.12293 -0.00016 0.00027 -0.00998 -0.00971 -1.13264 D79 -1.02937 0.00010 -0.00084 -0.00634 -0.00717 -1.03654 D80 1.10031 0.00023 -0.00098 -0.00463 -0.00561 1.09469 D81 3.12829 0.00001 -0.00056 -0.00800 -0.00856 3.11973 D82 -3.13969 -0.00003 -0.00007 -0.00135 -0.00142 -3.14111 D83 -1.04971 -0.00002 -0.00020 -0.00158 -0.00177 -1.05148 D84 1.05274 -0.00004 0.00007 -0.00112 -0.00105 1.05168 D85 1.01513 -0.00004 0.00028 -0.00132 -0.00104 1.01408 D86 3.10510 -0.00003 0.00015 -0.00154 -0.00139 3.10371 D87 -1.07564 -0.00005 0.00041 -0.00108 -0.00067 -1.07631 D88 -1.01747 0.00006 -0.00041 -0.00010 -0.00051 -1.01798 D89 1.07250 0.00007 -0.00053 -0.00033 -0.00086 1.07164 D90 -3.10823 0.00005 -0.00027 0.00013 -0.00014 -3.10837 D91 -3.08887 -0.00062 0.00237 -0.05522 -0.05295 3.14137 D92 -0.98760 -0.00074 0.00233 -0.05311 -0.05083 -1.03843 D93 1.09469 -0.00073 0.00223 -0.05355 -0.05140 1.04329 D94 -1.00262 0.00041 0.00099 -0.01885 -0.01779 -1.02041 D95 1.09865 0.00028 0.00094 -0.01673 -0.01567 1.08298 D96 -3.10224 0.00029 0.00084 -0.01717 -0.01624 -3.11848 D97 1.06761 0.00003 0.00484 -0.01475 -0.00997 1.05765 D98 -3.11430 -0.00010 0.00479 -0.01264 -0.00785 -3.12215 D99 -1.03201 -0.00009 0.00469 -0.01308 -0.00842 -1.04043 D100 -3.13915 0.00032 0.00125 0.01076 0.01200 -3.12715 D101 -1.01347 0.00041 0.00129 0.01342 0.01469 -0.99878 D102 1.01545 0.00023 0.00140 0.01019 0.01159 1.02703 D103 1.01634 -0.00025 0.00040 -0.00112 -0.00071 1.01563 D104 -3.14116 -0.00015 0.00043 0.00154 0.00198 -3.13918 D105 -1.11224 -0.00034 0.00055 -0.00169 -0.00113 -1.11337 D106 -1.01344 -0.00002 0.00009 0.00150 0.00159 -1.01185 D107 1.11224 0.00007 0.00013 0.00416 0.00429 1.11653 D108 3.14115 -0.00011 0.00024 0.00093 0.00118 -3.14085 D109 3.13968 0.00005 0.00021 0.00167 0.00188 3.14157 D110 -1.05317 0.00004 0.00017 0.00119 0.00136 -1.05181 D111 1.04926 0.00005 0.00022 0.00195 0.00217 1.05143 D112 1.01676 -0.00007 0.00019 -0.00109 -0.00090 1.01586 D113 3.10709 -0.00007 0.00015 -0.00157 -0.00143 3.10567 D114 -1.07366 -0.00006 0.00020 -0.00081 -0.00061 -1.07427 D115 -1.01630 0.00002 -0.00047 -0.00005 -0.00052 -1.01682 D116 1.07404 0.00001 -0.00051 -0.00054 -0.00105 1.07299 D117 -3.10672 0.00002 -0.00046 0.00023 -0.00023 -3.10695 D118 -3.09905 -0.00031 0.00475 0.01028 0.01501 -3.08404 D119 -0.99175 -0.00019 0.00475 0.01625 0.02099 -0.97076 D120 1.09286 -0.00031 0.00432 0.01057 0.01487 1.10773 D121 -0.98224 0.00028 0.00276 0.02871 0.03147 -0.95078 D122 1.12506 0.00040 0.00277 0.03468 0.03745 1.16251 D123 -3.07352 0.00027 0.00234 0.02900 0.03134 -3.04219 D124 1.06627 0.00030 0.00432 0.03400 0.03833 1.10460 D125 -3.10961 0.00042 0.00432 0.03997 0.04431 -3.06530 D126 -1.02501 0.00029 0.00389 0.03429 0.03820 -0.98681 D127 -3.13231 0.00022 0.00064 0.01234 0.01298 -3.11933 D128 -1.00586 0.00029 0.00046 0.01391 0.01437 -0.99149 D129 1.02298 0.00013 0.00083 0.01131 0.01215 1.03513 D130 1.01606 -0.00021 0.00115 0.00397 0.00512 1.02117 D131 -3.14067 -0.00014 0.00097 0.00554 0.00651 -3.13417 D132 -1.11183 -0.00030 0.00135 0.00294 0.00428 -1.10755 D133 -1.01842 0.00012 0.00072 0.01012 0.01085 -1.00757 D134 1.10803 0.00019 0.00055 0.01169 0.01224 1.12027 D135 3.13687 0.00003 0.00092 0.00909 0.01001 -3.13630 D136 3.14066 0.00002 0.00007 0.00082 0.00089 3.14155 D137 -1.05193 0.00002 -0.00001 0.00049 0.00048 -1.05145 D138 1.05040 0.00003 0.00015 0.00119 0.00134 1.05173 D139 1.01599 -0.00006 0.00028 -0.00079 -0.00051 1.01549 D140 3.10659 -0.00006 0.00020 -0.00112 -0.00092 3.10567 D141 -1.07427 -0.00006 0.00036 -0.00042 -0.00006 -1.07433 D142 -1.01597 0.00004 -0.00035 0.00064 0.00030 -1.01567 D143 1.07463 0.00004 -0.00043 0.00032 -0.00011 1.07452 D144 -3.10623 0.00004 -0.00027 0.00102 0.00075 -3.10549 Item Value Threshold Converged? Maximum Force 0.005617 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.387220 0.001800 NO RMS Displacement 0.099730 0.001200 NO Predicted change in Energy=-1.408060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.360655 -0.001302 -0.278637 2 6 0 -0.603140 -1.448063 -0.748392 3 6 0 0.567241 -2.427343 -0.751262 4 1 0 -1.004005 -1.343872 -1.761161 5 1 0 -1.400039 -1.840105 -0.118548 6 6 0 0.121758 -3.767322 -1.367645 7 1 0 1.413816 -2.039559 -1.328537 8 1 0 0.919953 -2.612745 0.267201 9 6 0 1.249614 -4.802671 -1.389021 10 1 0 -0.730607 -4.162818 -0.799861 11 1 0 -0.240284 -3.595088 -2.389630 12 1 0 0.904135 -5.741411 -1.831039 13 1 0 2.102111 -4.450488 -1.979764 14 1 0 1.607292 -5.023109 -0.377439 15 6 0 0.615720 0.665828 -1.246785 16 6 0 0.850612 2.160332 -1.039676 17 1 0 0.210945 0.477094 -2.245325 18 1 0 1.553472 0.116044 -1.159724 19 6 0 2.005927 2.644343 -1.936795 20 1 0 -0.049280 2.733881 -1.287792 21 1 0 1.091119 2.378877 0.007389 22 6 0 2.262510 4.147361 -1.797818 23 1 0 2.918932 2.088293 -1.686548 24 1 0 1.775344 2.405405 -2.983155 25 1 0 3.086053 4.460291 -2.445758 26 1 0 1.378556 4.729917 -2.078643 27 1 0 2.528752 4.412544 -0.768887 28 6 0 -1.693804 0.752008 -0.376029 29 6 0 -2.846943 0.235349 0.484231 30 1 0 -1.961169 0.747264 -1.437838 31 1 0 -1.461217 1.780469 -0.093335 32 6 0 -4.100909 1.103963 0.263669 33 1 0 -3.100482 -0.802080 0.246509 34 1 0 -2.577196 0.266496 1.545741 35 6 0 -5.287331 0.645894 1.116773 36 1 0 -3.863170 2.150284 0.495651 37 1 0 -4.377370 1.076695 -0.798114 38 1 0 -6.160046 1.280392 0.938440 39 1 0 -5.572127 -0.385301 0.881413 40 1 0 -5.052101 0.696088 2.185326 41 6 0 0.123495 0.084509 1.180270 42 6 0 1.626778 0.000247 1.447537 43 1 0 -0.413143 -0.701410 1.716324 44 1 0 -0.248388 1.043023 1.553147 45 6 0 1.885517 0.022973 2.966571 46 1 0 2.064398 -0.907040 1.025293 47 1 0 2.147181 0.848185 0.990636 48 6 0 3.378427 -0.027310 3.303309 49 1 0 1.441252 0.929297 3.398623 50 1 0 1.372615 -0.826721 3.435870 51 1 0 3.531056 -0.009838 4.386069 52 1 0 3.843680 -0.940224 2.916097 53 1 0 3.911713 0.829793 2.878203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2879092 0.2671746 0.2071014 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1345.3113602618 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.41D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995220 0.039209 -0.008565 0.089033 Ang= 11.21 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.985695830 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000470571 -0.000344295 -0.000136772 2 6 0.001867564 0.000374001 -0.000667943 3 6 0.000873798 -0.001402985 0.000195687 4 1 -0.000086751 0.000340411 0.000115860 5 1 0.000444889 0.000648946 0.000690093 6 6 -0.000307188 0.000327809 -0.000430352 7 1 0.000048063 0.000242453 0.000291902 8 1 0.000819503 0.000136319 0.000637944 9 6 -0.000133398 0.000034084 0.000094540 10 1 -0.000024625 -0.000186422 -0.000032944 11 1 0.000064842 0.000028806 0.000183155 12 1 0.000397157 -0.000047232 0.000081954 13 1 -0.000088305 0.000221518 0.000131163 14 1 -0.000100577 -0.000214223 -0.000187111 15 6 -0.000948967 -0.000059176 0.001471742 16 6 0.001357556 -0.001961856 -0.001351404 17 1 0.000381045 -0.000413520 0.000287019 18 1 0.000670753 0.000051009 -0.000717056 19 6 0.000256773 0.000324177 -0.000102555 20 1 -0.000007390 -0.000880133 0.000548371 21 1 0.000079531 -0.000532754 -0.001142558 22 6 -0.000013564 -0.000369114 -0.000079087 23 1 0.000034915 0.000116464 -0.000119885 24 1 0.000073261 -0.000006673 0.000225095 25 1 0.000062466 0.000408505 0.000019039 26 1 0.000054659 -0.000094984 0.000245262 27 1 -0.000007273 -0.000083154 -0.000245167 28 6 -0.000243730 0.000893548 -0.000859211 29 6 0.000729126 0.000929629 -0.000826331 30 1 -0.000279255 0.001095434 0.000411953 31 1 -0.001536757 0.001099824 -0.001318982 32 6 0.000680618 -0.000314124 0.000025669 33 1 -0.000239239 -0.000391064 -0.000268550 34 1 -0.000277397 0.000080773 -0.000083309 35 6 -0.000089541 -0.000079247 -0.000004269 36 1 -0.000119288 0.000052940 -0.000144030 37 1 0.000103198 0.000063280 0.000015935 38 1 -0.000153116 -0.000224617 0.000339549 39 1 0.000273158 0.000109490 0.000054815 40 1 -0.000193187 0.000019358 -0.000172134 41 6 -0.000201355 0.000073399 -0.000740630 42 6 -0.000492364 0.000687550 0.001339228 43 1 -0.000177028 -0.000664881 0.000479531 44 1 -0.000992493 -0.000197049 0.001054377 45 6 -0.000282967 0.000058612 -0.000038508 46 1 -0.001202379 -0.000049682 -0.000011136 47 1 -0.000699027 0.000333966 0.000659911 48 6 0.000125522 0.000136969 0.000198844 49 1 -0.000158037 -0.000030698 0.000029723 50 1 0.000174272 -0.000152981 -0.000028824 51 1 -0.000146310 -0.000285815 -0.000245528 52 1 0.000281833 0.000022548 -0.000044987 53 1 -0.000182425 0.000074854 0.000170905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961856 RMS 0.000541405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005701832 RMS 0.000903896 Search for a local minimum. Step number 6 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.59D-04 DEPred=-1.41D-03 R= 3.97D-01 Trust test= 3.97D-01 RLast= 6.54D-01 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00407 0.00577 0.00577 0.00578 0.00580 Eigenvalues --- 0.00677 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00679 0.00681 0.00744 0.00769 0.00831 Eigenvalues --- 0.00976 0.03340 0.03407 0.03544 0.03750 Eigenvalues --- 0.03753 0.03756 0.03759 0.03776 0.03972 Eigenvalues --- 0.03996 0.04029 0.04042 0.04782 0.04918 Eigenvalues --- 0.04973 0.05004 0.05019 0.05024 0.05024 Eigenvalues --- 0.05024 0.05042 0.05073 0.05080 0.05087 Eigenvalues --- 0.05151 0.05668 0.05669 0.05669 0.05671 Eigenvalues --- 0.05751 0.05753 0.05753 0.05754 0.06108 Eigenvalues --- 0.06849 0.07994 0.08013 0.08079 0.08112 Eigenvalues --- 0.08423 0.08429 0.08434 0.08442 0.09032 Eigenvalues --- 0.09213 0.09419 0.09653 0.11859 0.11895 Eigenvalues --- 0.11927 0.11985 0.12238 0.12243 0.12246 Eigenvalues --- 0.12249 0.12646 0.12751 0.12890 0.12965 Eigenvalues --- 0.14644 0.15965 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16019 0.16130 0.21372 Eigenvalues --- 0.21816 0.21854 0.21874 0.21893 0.21894 Eigenvalues --- 0.21899 0.21906 0.22133 0.24019 0.24726 Eigenvalues --- 0.30208 0.30593 0.30927 0.30927 0.30928 Eigenvalues --- 0.31240 0.31307 0.31347 0.31347 0.31347 Eigenvalues --- 0.31349 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31355 0.31413 0.31449 Eigenvalues --- 0.31540 0.31607 0.31681 0.31681 0.31681 Eigenvalues --- 0.31689 0.31718 0.31766 0.31790 0.31829 Eigenvalues --- 0.31868 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31877 Eigenvalues --- 0.31878 0.31880 0.31903 0.31904 0.31904 Eigenvalues --- 0.31905 0.32190 0.33176 0.33917 0.35691 Eigenvalues --- 0.36603 0.38208 0.51388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.61044225D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58340 0.52976 -0.11316 Iteration 1 RMS(Cart)= 0.07314922 RMS(Int)= 0.00083153 Iteration 2 RMS(Cart)= 0.00153052 RMS(Int)= 0.00003898 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91078 -0.00371 -0.00561 0.00388 -0.00173 2.90905 R2 2.88806 0.00403 0.00094 0.00789 0.00883 2.89689 R3 2.89951 0.00368 0.00005 0.00762 0.00767 2.90718 R4 2.90930 0.00062 0.00066 -0.00008 0.00059 2.90989 R5 2.88379 0.00040 -0.00074 0.00287 0.00213 2.88592 R6 2.06772 -0.00018 0.00118 -0.00311 -0.00192 2.06579 R7 2.05750 0.00058 0.00355 -0.00455 -0.00100 2.05650 R8 2.91161 0.00022 -0.00165 0.00318 0.00153 2.91313 R9 2.07036 -0.00023 0.00184 -0.00384 -0.00200 2.06836 R10 2.06668 0.00081 0.00262 -0.00320 -0.00058 2.06610 R11 2.89348 0.00005 -0.00149 0.00273 0.00125 2.89473 R12 2.07468 -0.00017 0.00146 -0.00307 -0.00161 2.07307 R13 2.07457 -0.00019 0.00146 -0.00307 -0.00161 2.07295 R14 2.06661 -0.00041 0.00148 -0.00368 -0.00220 2.06442 R15 2.06988 -0.00024 0.00140 -0.00305 -0.00165 2.06823 R16 2.06994 -0.00027 0.00140 -0.00311 -0.00171 2.06823 R17 2.88554 0.00263 0.00004 0.00593 0.00597 2.89151 R18 2.06711 -0.00032 0.00137 -0.00326 -0.00189 2.06521 R19 2.06077 -0.00079 0.00106 -0.00444 -0.00338 2.05739 R20 2.91155 -0.00020 -0.00131 0.00192 0.00061 2.91216 R21 2.07037 -0.00085 0.00099 -0.00433 -0.00334 2.06703 R22 2.07177 -0.00100 0.00169 -0.00452 -0.00283 2.06894 R23 2.89333 0.00013 -0.00142 0.00284 0.00142 2.89475 R24 2.07474 -0.00016 0.00150 -0.00311 -0.00161 2.07313 R25 2.07451 -0.00020 0.00146 -0.00309 -0.00164 2.07288 R26 2.06662 -0.00039 0.00147 -0.00360 -0.00214 2.06448 R27 2.06975 -0.00024 0.00144 -0.00311 -0.00167 2.06808 R28 2.07001 -0.00021 0.00138 -0.00300 -0.00162 2.06839 R29 2.88869 0.00003 0.00036 -0.00003 0.00034 2.88903 R30 2.06918 -0.00069 0.00081 -0.00323 -0.00243 2.06675 R31 2.06296 -0.00159 0.00017 -0.00507 -0.00490 2.05805 R32 2.91261 -0.00010 -0.00152 0.00227 0.00075 2.91336 R33 2.06755 0.00016 0.00309 -0.00475 -0.00166 2.06589 R34 2.07056 -0.00015 0.00067 -0.00123 -0.00056 2.07000 R35 2.89394 -0.00013 -0.00132 0.00190 0.00058 2.89452 R36 2.07451 -0.00011 0.00148 -0.00293 -0.00145 2.07306 R37 2.07402 -0.00008 0.00147 -0.00274 -0.00128 2.07274 R38 2.06666 -0.00043 0.00152 -0.00384 -0.00231 2.06435 R39 2.06998 -0.00025 0.00133 -0.00297 -0.00164 2.06834 R40 2.06980 -0.00021 0.00140 -0.00301 -0.00161 2.06819 R41 2.88973 0.00059 -0.00029 0.00274 0.00244 2.89218 R42 2.06405 -0.00026 0.00131 -0.00287 -0.00156 2.06249 R43 2.06671 -0.00126 0.00007 -0.00251 -0.00244 2.06427 R44 2.91222 -0.00013 -0.00139 0.00211 0.00073 2.91295 R45 2.06402 0.00103 0.00314 -0.00362 -0.00048 2.06354 R46 2.06886 -0.00087 0.00120 -0.00365 -0.00245 2.06641 R47 2.89363 0.00011 -0.00135 0.00262 0.00127 2.89490 R48 2.07480 -0.00016 0.00142 -0.00295 -0.00154 2.07326 R49 2.07465 -0.00023 0.00147 -0.00315 -0.00168 2.07297 R50 2.06661 -0.00039 0.00150 -0.00368 -0.00218 2.06443 R51 2.06992 -0.00026 0.00139 -0.00308 -0.00170 2.06823 R52 2.06986 -0.00022 0.00142 -0.00307 -0.00165 2.06821 A1 1.89377 0.00047 -0.00418 0.00388 -0.00039 1.89338 A2 1.88074 0.00038 -0.00812 0.01196 0.00369 1.88443 A3 1.97236 -0.00383 -0.01338 -0.00896 -0.02238 1.94998 A4 1.87608 -0.00059 0.01248 -0.00513 0.00748 1.88356 A5 1.95526 0.00159 0.00323 0.00410 0.00766 1.96292 A6 1.88181 0.00208 0.01033 -0.00546 0.00510 1.88691 A7 2.07439 -0.00407 -0.01201 0.00873 -0.00327 2.07112 A8 1.82401 0.00160 0.00617 -0.00228 0.00388 1.82789 A9 1.85147 0.00078 -0.00140 -0.00046 -0.00185 1.84962 A10 1.91807 0.00109 0.00191 0.00043 0.00231 1.92038 A11 1.90854 0.00122 0.00414 -0.00713 -0.00293 1.90561 A12 1.87715 -0.00042 0.00212 0.00039 0.00253 1.87968 A13 1.91463 -0.00004 0.00120 -0.00103 0.00016 1.91479 A14 1.94602 0.00017 -0.00320 0.00556 0.00236 1.94838 A15 1.93305 -0.00037 -0.00061 -0.00159 -0.00219 1.93087 A16 1.89700 0.00003 0.00169 -0.00128 0.00040 1.89740 A17 1.89480 0.00040 0.00164 -0.00064 0.00100 1.89580 A18 1.87705 -0.00017 -0.00061 -0.00115 -0.00174 1.87530 A19 1.96133 -0.00016 -0.00113 0.00138 0.00025 1.96158 A20 1.90803 0.00012 0.00038 0.00003 0.00041 1.90844 A21 1.90851 0.00001 0.00027 -0.00037 -0.00010 1.90841 A22 1.91295 -0.00001 0.00004 -0.00026 -0.00022 1.91272 A23 1.91347 0.00007 -0.00007 0.00007 0.00000 1.91347 A24 1.85660 -0.00003 0.00061 -0.00097 -0.00036 1.85623 A25 1.93197 -0.00002 -0.00070 0.00127 0.00056 1.93253 A26 1.94272 0.00013 -0.00028 0.00121 0.00094 1.94366 A27 1.94305 0.00016 -0.00027 0.00127 0.00100 1.94405 A28 1.87956 -0.00006 0.00061 -0.00134 -0.00073 1.87883 A29 1.87935 -0.00007 0.00063 -0.00140 -0.00077 1.87858 A30 1.88456 -0.00016 0.00008 -0.00122 -0.00114 1.88341 A31 2.02594 0.00570 0.00646 0.01114 0.01759 2.04354 A32 1.84061 -0.00122 0.00071 -0.00141 -0.00066 1.83996 A33 1.85326 -0.00174 -0.00212 0.00083 -0.00130 1.85196 A34 1.92795 -0.00243 -0.00065 -0.00928 -0.00997 1.91798 A35 1.92872 -0.00127 -0.00366 -0.00011 -0.00383 1.92488 A36 1.87979 0.00078 -0.00102 -0.00162 -0.00268 1.87711 A37 1.92180 0.00035 -0.00197 0.00435 0.00239 1.92419 A38 1.93404 -0.00001 0.00342 -0.00372 -0.00029 1.93375 A39 1.93734 0.00050 -0.00153 0.00570 0.00418 1.94152 A40 1.89609 -0.00033 -0.00092 -0.00182 -0.00275 1.89334 A41 1.90602 -0.00051 -0.00021 -0.00207 -0.00228 1.90374 A42 1.86724 -0.00003 0.00126 -0.00280 -0.00155 1.86569 A43 1.96189 0.00018 -0.00134 0.00291 0.00157 1.96346 A44 1.90895 -0.00012 0.00091 -0.00187 -0.00097 1.90799 A45 1.90616 0.00002 0.00029 0.00000 0.00029 1.90646 A46 1.91467 0.00000 -0.00036 0.00032 -0.00004 1.91463 A47 1.91281 -0.00008 -0.00002 -0.00018 -0.00019 1.91261 A48 1.85635 0.00000 0.00063 -0.00143 -0.00080 1.85555 A49 1.93191 0.00014 -0.00075 0.00213 0.00138 1.93329 A50 1.94294 0.00010 -0.00028 0.00098 0.00070 1.94364 A51 1.94297 0.00014 -0.00023 0.00106 0.00083 1.94381 A52 1.87932 -0.00011 0.00061 -0.00144 -0.00083 1.87849 A53 1.87992 -0.00013 0.00059 -0.00156 -0.00097 1.87895 A54 1.88414 -0.00016 0.00013 -0.00141 -0.00128 1.88286 A55 2.04180 0.00190 -0.00338 0.01113 0.00789 2.04968 A56 1.84583 -0.00026 -0.00358 0.00842 0.00499 1.85082 A57 1.83483 0.00047 0.01037 -0.00925 0.00120 1.83604 A58 1.93913 -0.00115 -0.01003 0.00903 -0.00098 1.93815 A59 1.91071 -0.00122 0.00670 -0.01833 -0.01163 1.89908 A60 1.88307 0.00029 0.00053 -0.00205 -0.00164 1.88142 A61 1.92061 -0.00033 -0.00213 0.00059 -0.00154 1.91908 A62 1.95305 -0.00030 -0.00424 0.00388 -0.00037 1.95269 A63 1.92825 0.00037 0.00446 -0.00503 -0.00058 1.92767 A64 1.89099 0.00039 0.00262 -0.00111 0.00153 1.89251 A65 1.89960 -0.00012 -0.00061 0.00114 0.00053 1.90013 A66 1.86973 0.00000 0.00000 0.00055 0.00054 1.87028 A67 1.96277 -0.00046 -0.00139 0.00006 -0.00133 1.96144 A68 1.90786 0.00023 -0.00013 0.00171 0.00158 1.90943 A69 1.90644 0.00017 0.00140 -0.00107 0.00033 1.90677 A70 1.91256 0.00011 -0.00007 0.00047 0.00041 1.91297 A71 1.91383 0.00010 -0.00023 0.00005 -0.00019 1.91365 A72 1.85737 -0.00012 0.00053 -0.00129 -0.00076 1.85661 A73 1.93248 -0.00011 -0.00059 0.00020 -0.00038 1.93210 A74 1.94262 0.00019 -0.00035 0.00166 0.00130 1.94393 A75 1.94269 0.00017 -0.00023 0.00146 0.00123 1.94392 A76 1.87933 -0.00005 0.00065 -0.00126 -0.00061 1.87873 A77 1.87956 -0.00003 0.00052 -0.00103 -0.00051 1.87905 A78 1.88452 -0.00019 0.00006 -0.00122 -0.00116 1.88336 A79 2.06202 0.00036 0.00081 0.00152 0.00228 2.06430 A80 1.84467 0.00003 -0.00192 -0.00547 -0.00741 1.83726 A81 1.83901 0.00045 0.00628 0.00008 0.00630 1.84531 A82 1.93646 -0.00172 -0.00671 -0.00583 -0.01256 1.92390 A83 1.89967 0.00081 0.00110 0.00937 0.01046 1.91013 A84 1.87154 0.00013 0.00094 0.00027 0.00125 1.87280 A85 1.91401 0.00034 -0.00047 0.00129 0.00082 1.91483 A86 1.95205 -0.00064 -0.00234 -0.00034 -0.00267 1.94938 A87 1.93015 0.00039 0.00109 0.00181 0.00290 1.93306 A88 1.90291 0.00010 -0.00051 0.00031 -0.00020 1.90271 A89 1.89667 -0.00027 -0.00019 0.00081 0.00062 1.89729 A90 1.86667 0.00007 0.00250 -0.00397 -0.00147 1.86520 A91 1.96056 0.00003 -0.00089 0.00141 0.00052 1.96108 A92 1.90935 -0.00002 -0.00005 0.00012 0.00007 1.90942 A93 1.90869 0.00002 0.00063 -0.00051 0.00013 1.90882 A94 1.91248 0.00000 -0.00002 -0.00008 -0.00011 1.91238 A95 1.91354 -0.00002 -0.00022 0.00022 -0.00001 1.91353 A96 1.85629 -0.00001 0.00064 -0.00131 -0.00066 1.85563 A97 1.93187 0.00010 -0.00051 0.00136 0.00085 1.93272 A98 1.94308 0.00009 -0.00035 0.00116 0.00081 1.94389 A99 1.94297 0.00014 -0.00032 0.00129 0.00097 1.94394 A100 1.87972 -0.00009 0.00055 -0.00133 -0.00077 1.87895 A101 1.87948 -0.00011 0.00055 -0.00136 -0.00081 1.87868 A102 1.88407 -0.00016 0.00014 -0.00135 -0.00121 1.88286 D1 1.11687 0.00006 0.00109 -0.01735 -0.01621 1.10066 D2 -1.02907 0.00001 0.00157 -0.02184 -0.02028 -1.04934 D3 -3.01007 -0.00052 -0.00288 -0.02112 -0.02401 -3.03408 D4 -3.13992 -0.00019 0.00931 -0.01503 -0.00563 3.13763 D5 0.99732 -0.00024 0.00979 -0.01952 -0.00970 0.98762 D6 -0.98368 -0.00077 0.00534 -0.01880 -0.01343 -0.99711 D7 -1.06265 0.00034 0.00902 -0.01926 -0.01027 -1.07292 D8 3.07460 0.00029 0.00950 -0.02376 -0.01434 3.06026 D9 1.09360 -0.00024 0.00505 -0.02304 -0.01807 1.07552 D10 3.01892 0.00029 -0.03328 0.01215 -0.02112 2.99780 D11 0.87864 0.00068 -0.03711 0.01800 -0.01912 0.85952 D12 -1.11329 0.00110 -0.03536 0.02009 -0.01525 -1.12854 D13 0.98952 -0.00009 -0.02806 -0.00118 -0.02924 0.96028 D14 -1.15076 0.00030 -0.03189 0.00467 -0.02725 -1.17801 D15 3.14049 0.00072 -0.03015 0.00676 -0.02337 3.11712 D16 -1.07469 -0.00318 -0.05116 0.00635 -0.04481 -1.11950 D17 3.06822 -0.00279 -0.05500 0.01221 -0.04281 3.02540 D18 1.07629 -0.00237 -0.05325 0.01430 -0.03894 1.03734 D19 1.07600 -0.00127 0.03137 -0.02627 0.00510 1.08110 D20 -1.09346 -0.00086 0.04945 -0.05264 -0.00321 -1.09667 D21 -3.08339 -0.00127 0.04593 -0.04991 -0.00400 -3.08739 D22 3.11395 -0.00083 0.02859 -0.01824 0.01049 3.12443 D23 0.94449 -0.00041 0.04667 -0.04461 0.00217 0.94666 D24 -1.04544 -0.00083 0.04315 -0.04188 0.00139 -1.04405 D25 -1.05818 0.00190 0.04627 -0.01930 0.02687 -1.03131 D26 3.05555 0.00232 0.06434 -0.04567 0.01855 3.07411 D27 1.06563 0.00190 0.06083 -0.04295 0.01777 1.08339 D28 1.53621 -0.00236 -0.00055 -0.06809 -0.06869 1.46752 D29 -0.64293 -0.00034 0.00946 -0.05673 -0.04733 -0.69026 D30 -2.62123 -0.00070 0.00655 -0.05477 -0.04826 -2.66949 D31 -0.60952 -0.00130 0.01242 -0.06960 -0.05716 -0.66668 D32 -2.78865 0.00071 0.02243 -0.05823 -0.03581 -2.82446 D33 1.51623 0.00036 0.01952 -0.05627 -0.03674 1.47949 D34 -2.67032 -0.00281 -0.01198 -0.06225 -0.07418 -2.74450 D35 1.43373 -0.00080 -0.00197 -0.05089 -0.05282 1.38090 D36 -0.54458 -0.00115 -0.00487 -0.04893 -0.05375 -0.59833 D37 -3.05800 -0.00036 -0.02061 0.02063 0.00003 -3.05797 D38 -0.95567 -0.00024 -0.01978 0.02193 0.00218 -0.95349 D39 1.13388 -0.00060 -0.02304 0.02309 0.00007 1.13395 D40 -0.95944 -0.00027 -0.01950 0.02435 0.00485 -0.95459 D41 1.14289 -0.00015 -0.01867 0.02565 0.00699 1.14988 D42 -3.05075 -0.00050 -0.02193 0.02681 0.00488 -3.04586 D43 1.09731 0.00059 -0.01328 0.02084 0.00754 1.10485 D44 -3.08354 0.00070 -0.01244 0.02214 0.00968 -3.07386 D45 -0.99400 0.00035 -0.01570 0.02330 0.00758 -0.98642 D46 -3.13236 0.00018 -0.00295 0.00834 0.00539 -3.12697 D47 -1.00434 0.00015 -0.00339 0.00895 0.00556 -0.99878 D48 1.02180 0.00019 -0.00229 0.00759 0.00530 1.02709 D49 1.01899 -0.00002 -0.00082 0.00295 0.00212 1.02111 D50 -3.13617 -0.00005 -0.00126 0.00355 0.00229 -3.13388 D51 -1.11004 -0.00001 -0.00017 0.00219 0.00203 -1.10801 D52 -1.01784 -0.00005 -0.00193 0.00537 0.00343 -1.01441 D53 1.11018 -0.00008 -0.00237 0.00597 0.00360 1.11378 D54 3.13631 -0.00004 -0.00128 0.00462 0.00334 3.13965 D55 3.14149 0.00003 0.00003 0.00036 0.00039 -3.14131 D56 -1.05188 0.00003 0.00015 0.00031 0.00046 -1.05141 D57 1.05173 0.00002 -0.00012 0.00045 0.00033 1.05206 D58 1.01626 -0.00001 0.00028 -0.00042 -0.00014 1.01612 D59 3.10608 0.00000 0.00040 -0.00047 -0.00007 3.10601 D60 -1.07350 -0.00002 0.00013 -0.00033 -0.00020 -1.07370 D61 -1.01549 -0.00001 -0.00044 0.00087 0.00043 -1.01506 D62 1.07433 -0.00001 -0.00032 0.00082 0.00050 1.07483 D63 -3.10525 -0.00002 -0.00059 0.00096 0.00037 -3.10488 D64 2.99105 -0.00005 0.01899 -0.03681 -0.01780 2.97325 D65 -1.19395 -0.00024 0.01875 -0.03864 -0.01987 -1.21382 D66 0.87826 0.00003 0.02155 -0.04087 -0.01930 0.85896 D67 -1.19845 0.00050 0.02402 -0.03798 -0.01399 -1.21244 D68 0.89973 0.00032 0.02378 -0.03981 -0.01606 0.88367 D69 2.97195 0.00059 0.02658 -0.04203 -0.01549 2.95646 D70 0.87998 -0.00088 0.02001 -0.04595 -0.02592 0.85405 D71 2.97816 -0.00107 0.01977 -0.04779 -0.02800 2.95017 D72 -1.23281 -0.00080 0.02257 -0.05001 -0.02742 -1.26023 D73 3.11522 -0.00022 0.00587 -0.01335 -0.00748 3.10774 D74 -1.03673 -0.00018 0.00516 -0.01231 -0.00715 -1.04388 D75 0.98831 -0.00024 0.00659 -0.01507 -0.00848 0.97982 D76 0.99427 -0.00021 0.00346 -0.01031 -0.00684 0.98742 D77 3.12550 -0.00017 0.00274 -0.00927 -0.00652 3.11899 D78 -1.13264 -0.00023 0.00417 -0.01203 -0.00785 -1.14049 D79 -1.03654 0.00029 0.00259 -0.00482 -0.00224 -1.03878 D80 1.09469 0.00032 0.00187 -0.00378 -0.00191 1.09278 D81 3.11973 0.00027 0.00330 -0.00654 -0.00324 3.11649 D82 -3.14111 -0.00005 0.00056 -0.00177 -0.00121 3.14087 D83 -1.05148 -0.00002 0.00065 -0.00153 -0.00088 -1.05237 D84 1.05168 -0.00007 0.00047 -0.00193 -0.00146 1.05022 D85 1.01408 -0.00001 0.00057 -0.00158 -0.00102 1.01307 D86 3.10371 0.00001 0.00065 -0.00134 -0.00069 3.10302 D87 -1.07631 -0.00003 0.00047 -0.00174 -0.00127 -1.07757 D88 -1.01798 0.00003 0.00002 0.00006 0.00008 -1.01790 D89 1.07164 0.00006 0.00011 0.00030 0.00041 1.07205 D90 -3.10837 0.00002 -0.00007 -0.00010 -0.00017 -3.10854 D91 3.14137 0.00001 0.02318 -0.05752 -0.03431 3.10706 D92 -1.03843 0.00008 0.02228 -0.05596 -0.03366 -1.07209 D93 1.04329 0.00014 0.02247 -0.05610 -0.03361 1.00969 D94 -1.02041 0.00016 0.00788 -0.03003 -0.02222 -1.04263 D95 1.08298 0.00023 0.00697 -0.02847 -0.02158 1.06140 D96 -3.11848 0.00028 0.00716 -0.02861 -0.02152 -3.14000 D97 1.05765 -0.00098 0.00644 -0.03868 -0.03218 1.02547 D98 -3.12215 -0.00091 0.00554 -0.03712 -0.03154 3.12950 D99 -1.04043 -0.00085 0.00573 -0.03726 -0.03148 -1.07190 D100 -3.12715 -0.00020 -0.00440 0.00331 -0.00109 -3.12824 D101 -0.99878 -0.00021 -0.00551 0.00516 -0.00035 -0.99912 D102 1.02703 -0.00013 -0.00416 0.00397 -0.00019 1.02684 D103 1.01563 0.00012 0.00049 -0.00114 -0.00066 1.01498 D104 -3.13918 0.00012 -0.00062 0.00071 0.00008 -3.13909 D105 -1.11337 0.00019 0.00073 -0.00048 0.00024 -1.11313 D106 -1.01185 -0.00003 -0.00062 -0.00180 -0.00241 -1.01427 D107 1.11653 -0.00003 -0.00173 0.00005 -0.00168 1.11485 D108 -3.14085 0.00004 -0.00038 -0.00114 -0.00152 3.14082 D109 3.14157 0.00004 -0.00069 0.00171 0.00102 -3.14060 D110 -1.05181 0.00004 -0.00049 0.00135 0.00086 -1.05095 D111 1.05143 0.00003 -0.00080 0.00192 0.00112 1.05255 D112 1.01586 -0.00003 0.00046 -0.00084 -0.00038 1.01548 D113 3.10567 -0.00003 0.00066 -0.00120 -0.00054 3.10513 D114 -1.07427 -0.00003 0.00035 -0.00064 -0.00029 -1.07456 D115 -1.01682 0.00000 -0.00001 0.00042 0.00041 -1.01641 D116 1.07299 0.00000 0.00019 0.00005 0.00025 1.07324 D117 -3.10695 0.00000 -0.00012 0.00062 0.00050 -3.10645 D118 -3.08404 0.00094 -0.00400 0.01981 0.01582 -3.06822 D119 -0.97076 0.00088 -0.00649 0.02086 0.01437 -0.95638 D120 1.10773 0.00081 -0.00415 0.01684 0.01270 1.12044 D121 -0.95078 -0.00023 -0.01180 0.00836 -0.00342 -0.95420 D122 1.16251 -0.00029 -0.01429 0.00941 -0.00487 1.15764 D123 -3.04219 -0.00036 -0.01195 0.00540 -0.00654 -3.04873 D124 1.10460 -0.00058 -0.01392 0.01100 -0.00295 1.10165 D125 -3.06530 -0.00064 -0.01641 0.01205 -0.00440 -3.06970 D126 -0.98681 -0.00071 -0.01407 0.00803 -0.00606 -0.99288 D127 -3.11933 -0.00032 -0.00511 0.00671 0.00160 -3.11773 D128 -0.99149 -0.00031 -0.00577 0.00763 0.00186 -0.98962 D129 1.03513 -0.00033 -0.00467 0.00585 0.00118 1.03631 D130 1.02117 0.00019 -0.00159 0.00610 0.00452 1.02569 D131 -3.13417 0.00019 -0.00225 0.00703 0.00478 -3.12939 D132 -1.10755 0.00018 -0.00115 0.00524 0.00409 -1.10346 D133 -1.00757 0.00021 -0.00418 0.01022 0.00604 -1.00153 D134 1.12027 0.00021 -0.00484 0.01114 0.00630 1.12657 D135 -3.13630 0.00019 -0.00374 0.00936 0.00562 -3.13068 D136 3.14155 -0.00001 -0.00034 0.00064 0.00030 -3.14134 D137 -1.05145 0.00001 -0.00021 0.00064 0.00043 -1.05102 D138 1.05173 -0.00003 -0.00049 0.00060 0.00011 1.05184 D139 1.01549 0.00000 0.00035 -0.00041 -0.00006 1.01542 D140 3.10567 0.00001 0.00048 -0.00041 0.00007 3.10574 D141 -1.07433 -0.00002 0.00020 -0.00045 -0.00025 -1.07458 D142 -1.01567 0.00003 -0.00029 0.00109 0.00080 -1.01487 D143 1.07452 0.00004 -0.00016 0.00109 0.00093 1.07545 D144 -3.10549 0.00000 -0.00044 0.00105 0.00061 -3.10487 Item Value Threshold Converged? Maximum Force 0.005702 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.331703 0.001800 NO RMS Displacement 0.073193 0.001200 NO Predicted change in Energy=-8.428690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.358890 -0.036934 -0.287649 2 6 0 -0.269259 -1.473109 -0.834579 3 6 0 1.094195 -2.160162 -0.868984 4 1 0 -0.683497 -1.412335 -1.844399 5 1 0 -0.953612 -2.066553 -0.231434 6 6 0 0.967601 -3.532387 -1.559919 7 1 0 1.834111 -1.561685 -1.409672 8 1 0 1.474019 -2.313430 0.144729 9 6 0 2.300413 -4.285798 -1.609650 10 1 0 0.222020 -4.138423 -1.030500 11 1 0 0.585084 -3.392443 -2.578454 12 1 0 2.179874 -5.252460 -2.104082 13 1 0 3.056887 -3.721597 -2.163972 14 1 0 2.690289 -4.473868 -0.604426 15 6 0 0.467085 0.881329 -1.195696 16 6 0 0.359340 2.387258 -0.947019 17 1 0 0.145654 0.648660 -2.213979 18 1 0 1.500918 0.555134 -1.095161 19 6 0 1.420845 3.141233 -1.771378 20 1 0 -0.629247 2.758259 -1.232522 21 1 0 0.494416 2.624872 0.113152 22 6 0 1.328100 4.660302 -1.597179 23 1 0 2.420194 2.795795 -1.478973 24 1 0 1.304154 2.884904 -2.831523 25 1 0 2.092305 5.165838 -2.192097 26 1 0 0.353163 5.039626 -1.918555 27 1 0 1.474234 4.951629 -0.552285 28 6 0 -1.828020 0.411868 -0.371031 29 6 0 -2.853479 -0.379226 0.441287 30 1 0 -2.084330 0.411448 -1.434253 31 1 0 -1.830616 1.445639 -0.028398 32 6 0 -4.253213 0.244316 0.271764 33 1 0 -2.901096 -1.425745 0.128772 34 1 0 -2.588375 -0.371077 1.504087 35 6 0 -5.323329 -0.496197 1.079624 36 1 0 -4.222869 1.296998 0.578979 37 1 0 -4.524716 0.240012 -0.790943 38 1 0 -6.302668 -0.033079 0.939031 39 1 0 -5.403832 -1.542918 0.770012 40 1 0 -5.098256 -0.478367 2.150521 41 6 0 0.082433 0.040542 1.185565 42 6 0 1.577151 0.167608 1.488917 43 1 0 -0.322852 -0.857759 1.654608 44 1 0 -0.448563 0.896038 1.609154 45 6 0 1.804012 0.122823 3.012939 46 1 0 2.153639 -0.632336 1.019699 47 1 0 1.971988 1.111555 1.103158 48 6 0 3.281273 0.279167 3.387122 49 1 0 1.217512 0.916556 3.492189 50 1 0 1.421539 -0.825564 3.409943 51 1 0 3.411594 0.243392 4.471182 52 1 0 3.889532 -0.520509 2.953096 53 1 0 3.682753 1.234922 3.036167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2868076 0.2651594 0.2072920 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.5083806409 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.47D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994066 -0.031919 0.007198 -0.103740 Ang= -12.49 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986208571 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000255761 -0.000324016 0.000564779 2 6 0.001899474 -0.000167290 -0.000942962 3 6 -0.000835602 -0.000435742 -0.000254130 4 1 -0.000320432 0.000033353 -0.000425580 5 1 0.000294082 0.001401572 0.000119279 6 6 0.000184075 -0.000183108 0.000115463 7 1 0.000214931 -0.000314985 0.000051086 8 1 -0.000473590 0.000231496 0.000047613 9 6 0.000411236 0.000288864 -0.000321541 10 1 -0.000131452 0.000333322 0.000033711 11 1 -0.000081740 -0.000193399 -0.000280215 12 1 -0.000345172 0.000084032 -0.000131683 13 1 0.000126197 -0.000329783 -0.000008051 14 1 0.000106290 0.000121695 0.000315005 15 6 -0.000152737 0.000177373 0.000419810 16 6 0.000071655 -0.000495287 0.000072494 17 1 -0.000512571 -0.000025396 -0.000197095 18 1 0.000257045 -0.000143628 0.000326005 19 6 0.000110060 0.000409779 0.000065915 20 1 -0.000009233 0.000412393 -0.000418286 21 1 0.000307912 0.000344545 0.000965787 22 6 -0.000591800 0.000333427 0.000100324 23 1 -0.000012284 -0.000152445 0.000347725 24 1 -0.000212839 -0.000227560 -0.000260911 25 1 -0.000079394 -0.000360504 0.000036870 26 1 0.000060651 0.000167241 -0.000314316 27 1 0.000202973 0.000187929 0.000230851 28 6 0.000156691 0.000311029 0.000604084 29 6 0.000345895 0.000287887 -0.000106010 30 1 -0.000966096 0.000102780 0.000328750 31 1 0.000648277 -0.000409004 -0.000837945 32 6 -0.000065626 -0.000000567 0.000473750 33 1 -0.001086728 -0.000362025 -0.000071153 34 1 -0.000116114 0.000342729 -0.000186349 35 6 -0.000054016 -0.000572688 0.000058693 36 1 0.000346671 -0.000011703 0.000031598 37 1 -0.000129732 -0.000088396 -0.000324900 38 1 0.000163593 0.000118334 -0.000346485 39 1 -0.000298273 0.000027717 0.000039262 40 1 0.000131963 0.000111351 0.000312319 41 6 -0.000894509 -0.000723504 -0.000534643 42 6 0.000523288 0.000628456 0.000312288 43 1 -0.000054960 0.000212918 0.000294556 44 1 0.000070890 -0.000477450 0.000591835 45 6 0.000027640 -0.000637206 -0.000155953 46 1 0.000290440 0.000012955 0.000063140 47 1 0.000783015 -0.000542770 -0.000565270 48 6 -0.000075657 0.000303532 -0.000501392 49 1 0.000294865 0.000145116 -0.000061179 50 1 -0.000286281 0.000218266 0.000114898 51 1 0.000127306 0.000253335 0.000253495 52 1 -0.000317249 -0.000171782 0.000074264 53 1 0.000202733 -0.000253187 -0.000119601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899474 RMS 0.000398325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408675 RMS 0.000468435 Search for a local minimum. Step number 7 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.13D-04 DEPred=-8.43D-04 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.6824D+00 7.0021D-01 Trust test= 6.08D-01 RLast= 2.33D-01 DXMaxT set to 1.59D+00 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00422 0.00577 0.00577 0.00577 0.00580 Eigenvalues --- 0.00676 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00679 0.00681 0.00732 0.00763 0.00786 Eigenvalues --- 0.01102 0.03355 0.03420 0.03626 0.03726 Eigenvalues --- 0.03743 0.03754 0.03755 0.03756 0.03957 Eigenvalues --- 0.04001 0.04027 0.04036 0.04867 0.04927 Eigenvalues --- 0.04963 0.05006 0.05021 0.05023 0.05024 Eigenvalues --- 0.05025 0.05056 0.05073 0.05075 0.05084 Eigenvalues --- 0.05230 0.05659 0.05659 0.05660 0.05662 Eigenvalues --- 0.05741 0.05744 0.05746 0.05748 0.06237 Eigenvalues --- 0.06481 0.08005 0.08015 0.08078 0.08140 Eigenvalues --- 0.08429 0.08430 0.08432 0.08451 0.09125 Eigenvalues --- 0.09225 0.09409 0.09615 0.11880 0.11893 Eigenvalues --- 0.11942 0.11959 0.12241 0.12243 0.12245 Eigenvalues --- 0.12257 0.12774 0.12804 0.12903 0.12958 Eigenvalues --- 0.15256 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16040 0.16711 0.21351 Eigenvalues --- 0.21816 0.21829 0.21869 0.21883 0.21892 Eigenvalues --- 0.21894 0.21914 0.22142 0.23934 0.27501 Eigenvalues --- 0.30203 0.30755 0.30923 0.30927 0.30928 Eigenvalues --- 0.31239 0.31322 0.31344 0.31347 0.31347 Eigenvalues --- 0.31349 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31394 0.31424 0.31471 Eigenvalues --- 0.31592 0.31630 0.31644 0.31681 0.31681 Eigenvalues --- 0.31683 0.31723 0.31755 0.31794 0.31855 Eigenvalues --- 0.31873 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31876 0.31877 Eigenvalues --- 0.31877 0.31893 0.31904 0.31904 0.31904 Eigenvalues --- 0.32088 0.32684 0.33415 0.34158 0.35673 Eigenvalues --- 0.36695 0.38036 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.53111923D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57138 0.22148 0.20033 0.00682 Iteration 1 RMS(Cart)= 0.02981583 RMS(Int)= 0.00015650 Iteration 2 RMS(Cart)= 0.00039116 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90905 -0.00112 -0.00173 -0.00286 -0.00459 2.90446 R2 2.89689 -0.00103 -0.00250 0.00096 -0.00154 2.89535 R3 2.90718 -0.00032 -0.00241 0.00248 0.00007 2.90726 R4 2.90989 -0.00026 0.00042 -0.00186 -0.00145 2.90844 R5 2.88592 0.00028 -0.00087 0.00149 0.00062 2.88655 R6 2.06579 0.00048 0.00101 -0.00033 0.00068 2.06647 R7 2.05650 0.00129 0.00202 0.00113 0.00315 2.05966 R8 2.91313 -0.00023 -0.00131 0.00072 -0.00059 2.91255 R9 2.06836 0.00036 0.00143 -0.00070 0.00073 2.06909 R10 2.06610 0.00001 0.00127 -0.00048 0.00079 2.06689 R11 2.89473 -0.00034 -0.00103 0.00032 -0.00071 2.89402 R12 2.07307 0.00036 0.00113 -0.00048 0.00064 2.07371 R13 2.07295 0.00034 0.00113 -0.00053 0.00061 2.07356 R14 2.06442 0.00037 0.00133 -0.00078 0.00056 2.06497 R15 2.06823 0.00035 0.00113 -0.00052 0.00061 2.06884 R16 2.06823 0.00035 0.00116 -0.00055 0.00061 2.06885 R17 2.89151 -0.00042 -0.00216 0.00186 -0.00030 2.89121 R18 2.06521 0.00045 0.00118 -0.00048 0.00070 2.06591 R19 2.05739 0.00027 0.00143 -0.00095 0.00047 2.05786 R20 2.91216 -0.00046 -0.00074 -0.00030 -0.00103 2.91113 R21 2.06703 0.00053 0.00149 -0.00053 0.00096 2.06799 R22 2.06894 0.00099 0.00187 -0.00014 0.00173 2.07067 R23 2.89475 -0.00046 -0.00106 0.00016 -0.00090 2.89385 R24 2.07313 0.00037 0.00115 -0.00047 0.00067 2.07380 R25 2.07288 0.00040 0.00114 -0.00042 0.00072 2.07360 R26 2.06448 0.00034 0.00130 -0.00079 0.00052 2.06499 R27 2.06808 0.00036 0.00116 -0.00052 0.00063 2.06872 R28 2.06839 0.00036 0.00110 -0.00048 0.00062 2.06901 R29 2.88903 0.00001 0.00046 -0.00025 0.00021 2.88924 R30 2.06675 0.00007 0.00105 -0.00134 -0.00029 2.06647 R31 2.05805 0.00073 0.00159 -0.00055 0.00105 2.05910 R32 2.91336 -0.00036 -0.00094 0.00005 -0.00089 2.91248 R33 2.06589 0.00101 0.00203 0.00036 0.00239 2.06828 R34 2.07000 -0.00006 0.00028 -0.00042 -0.00014 2.06986 R35 2.89452 -0.00030 -0.00071 0.00003 -0.00068 2.89384 R36 2.07306 0.00034 0.00108 -0.00044 0.00064 2.07370 R37 2.07274 0.00036 0.00103 -0.00033 0.00069 2.07343 R38 2.06435 0.00040 0.00139 -0.00079 0.00061 2.06495 R39 2.06834 0.00030 0.00109 -0.00059 0.00050 2.06884 R40 2.06819 0.00035 0.00111 -0.00049 0.00063 2.06881 R41 2.89218 -0.00025 -0.00082 0.00013 -0.00069 2.89148 R42 2.06249 0.00028 0.00102 -0.00058 0.00044 2.06293 R43 2.06427 -0.00027 0.00067 -0.00174 -0.00107 2.06320 R44 2.91295 -0.00039 -0.00084 -0.00009 -0.00093 2.91201 R45 2.06354 -0.00024 0.00152 -0.00085 0.00067 2.06421 R46 2.06641 0.00103 0.00143 0.00048 0.00191 2.06832 R47 2.89490 -0.00032 -0.00097 0.00033 -0.00064 2.89426 R48 2.07326 0.00033 0.00108 -0.00049 0.00059 2.07385 R49 2.07297 0.00037 0.00117 -0.00053 0.00064 2.07361 R50 2.06443 0.00037 0.00133 -0.00076 0.00058 2.06501 R51 2.06823 0.00037 0.00114 -0.00051 0.00062 2.06885 R52 2.06821 0.00034 0.00114 -0.00053 0.00060 2.06882 A1 1.89338 0.00067 -0.00158 0.00306 0.00145 1.89483 A2 1.88443 -0.00241 -0.00598 -0.00702 -0.01303 1.87140 A3 1.94998 0.00172 0.00203 -0.00152 0.00051 1.95049 A4 1.88356 0.00102 0.00399 0.00156 0.00560 1.88916 A5 1.96292 -0.00193 -0.00178 -0.00246 -0.00413 1.95879 A6 1.88691 0.00085 0.00300 0.00622 0.00932 1.89622 A7 2.07112 0.00235 -0.00405 0.00405 0.00000 2.07112 A8 1.82789 -0.00071 0.00170 -0.00080 0.00090 1.82879 A9 1.84962 -0.00110 0.00002 -0.00283 -0.00281 1.84681 A10 1.92038 -0.00083 -0.00041 -0.00092 -0.00134 1.91904 A11 1.90561 -0.00016 0.00299 0.00035 0.00336 1.90898 A12 1.87968 0.00031 -0.00009 -0.00021 -0.00029 1.87939 A13 1.91479 -0.00046 0.00072 -0.00173 -0.00101 1.91378 A14 1.94838 0.00014 -0.00265 0.00258 -0.00007 1.94831 A15 1.93087 0.00024 0.00067 -0.00035 0.00032 1.93118 A16 1.89740 0.00013 0.00069 0.00008 0.00077 1.89817 A17 1.89580 -0.00004 0.00034 -0.00044 -0.00010 1.89570 A18 1.87530 0.00000 0.00029 -0.00017 0.00013 1.87543 A19 1.96158 -0.00024 -0.00053 -0.00041 -0.00094 1.96064 A20 1.90844 0.00011 0.00000 0.00058 0.00058 1.90902 A21 1.90841 0.00006 0.00020 0.00001 0.00021 1.90862 A22 1.91272 0.00002 0.00010 -0.00021 -0.00011 1.91261 A23 1.91347 0.00007 -0.00008 0.00015 0.00007 1.91354 A24 1.85623 -0.00001 0.00035 -0.00009 0.00026 1.85649 A25 1.93253 -0.00013 -0.00042 -0.00005 -0.00047 1.93206 A26 1.94366 -0.00002 -0.00040 0.00051 0.00011 1.94377 A27 1.94405 -0.00001 -0.00042 0.00059 0.00017 1.94421 A28 1.87883 0.00008 0.00048 -0.00025 0.00024 1.87907 A29 1.87858 0.00007 0.00051 -0.00029 0.00022 1.87879 A30 1.88341 0.00001 0.00033 -0.00057 -0.00024 1.88317 A31 2.04354 -0.00120 -0.00315 0.00078 -0.00237 2.04117 A32 1.83996 0.00015 0.00116 0.00118 0.00234 1.84230 A33 1.85196 0.00054 -0.00077 0.00069 -0.00009 1.85187 A34 1.91798 0.00079 0.00386 -0.00007 0.00381 1.92179 A35 1.92488 -0.00011 -0.00130 -0.00196 -0.00326 1.92163 A36 1.87711 -0.00013 0.00034 -0.00058 -0.00023 1.87688 A37 1.92419 -0.00030 -0.00201 0.00065 -0.00136 1.92283 A38 1.93375 -0.00002 0.00233 -0.00149 0.00083 1.93458 A39 1.94152 -0.00010 -0.00273 0.00124 -0.00149 1.94003 A40 1.89334 0.00027 0.00054 0.00096 0.00149 1.89483 A41 1.90374 0.00012 0.00079 -0.00105 -0.00024 1.90350 A42 1.86569 0.00005 0.00123 -0.00034 0.00088 1.86658 A43 1.96346 -0.00039 -0.00120 -0.00008 -0.00128 1.96218 A44 1.90799 0.00011 0.00089 -0.00044 0.00045 1.90844 A45 1.90646 0.00018 0.00003 0.00079 0.00081 1.90727 A46 1.91463 0.00011 -0.00022 0.00023 0.00000 1.91463 A47 1.91261 0.00006 0.00006 -0.00009 -0.00004 1.91258 A48 1.85555 -0.00005 0.00054 -0.00042 0.00012 1.85568 A49 1.93329 -0.00019 -0.00079 0.00013 -0.00066 1.93263 A50 1.94364 0.00000 -0.00031 0.00046 0.00015 1.94378 A51 1.94381 -0.00001 -0.00034 0.00050 0.00016 1.94397 A52 1.87849 0.00010 0.00053 -0.00022 0.00031 1.87880 A53 1.87895 0.00010 0.00057 -0.00031 0.00026 1.87921 A54 1.88286 0.00001 0.00042 -0.00062 -0.00020 1.88266 A55 2.04968 -0.00003 -0.00394 0.00361 -0.00030 2.04939 A56 1.85082 -0.00036 -0.00376 -0.00327 -0.00695 1.84387 A57 1.83604 0.00035 0.00500 0.00491 0.00988 1.84591 A58 1.93815 -0.00040 -0.00535 -0.00481 -0.01010 1.92805 A59 1.89908 0.00044 0.00751 0.00062 0.00810 1.90717 A60 1.88142 0.00002 0.00091 -0.00094 -0.00004 1.88138 A61 1.91908 -0.00033 -0.00076 -0.00134 -0.00210 1.91697 A62 1.95269 -0.00043 -0.00209 -0.00249 -0.00459 1.94810 A63 1.92767 0.00056 0.00294 0.00215 0.00509 1.93276 A64 1.89251 0.00042 0.00092 0.00087 0.00179 1.89431 A65 1.90013 -0.00022 -0.00061 -0.00002 -0.00063 1.89950 A66 1.87028 0.00000 -0.00039 0.00092 0.00053 1.87081 A67 1.96144 -0.00023 -0.00019 -0.00103 -0.00122 1.96022 A68 1.90943 0.00005 -0.00072 0.00094 0.00023 1.90966 A69 1.90677 0.00013 0.00076 0.00031 0.00107 1.90784 A70 1.91297 0.00008 -0.00019 0.00042 0.00023 1.91321 A71 1.91365 0.00000 -0.00008 -0.00023 -0.00031 1.91334 A72 1.85661 -0.00002 0.00046 -0.00038 0.00008 1.85669 A73 1.93210 -0.00008 -0.00007 -0.00029 -0.00036 1.93174 A74 1.94393 -0.00002 -0.00057 0.00070 0.00013 1.94405 A75 1.94392 -0.00004 -0.00046 0.00054 0.00008 1.94400 A76 1.87873 0.00006 0.00048 -0.00026 0.00022 1.87894 A77 1.87905 0.00007 0.00036 -0.00013 0.00022 1.87927 A78 1.88336 0.00002 0.00033 -0.00061 -0.00028 1.88308 A79 2.06430 0.00033 0.00008 -0.00229 -0.00220 2.06210 A80 1.83726 0.00001 0.00234 0.00239 0.00473 1.84199 A81 1.84531 0.00031 0.00034 0.00161 0.00194 1.84725 A82 1.92390 0.00044 0.00189 0.00043 0.00233 1.92623 A83 1.91013 -0.00122 -0.00451 -0.00228 -0.00678 1.90335 A84 1.87280 0.00015 -0.00007 0.00055 0.00048 1.87327 A85 1.91483 0.00001 -0.00072 0.00060 -0.00011 1.91471 A86 1.94938 0.00025 0.00017 0.00052 0.00069 1.95007 A87 1.93306 -0.00036 -0.00062 -0.00142 -0.00204 1.93102 A88 1.90271 -0.00010 -0.00020 0.00061 0.00041 1.90312 A89 1.89729 0.00013 -0.00042 0.00053 0.00011 1.89740 A90 1.86520 0.00007 0.00182 -0.00085 0.00098 1.86617 A91 1.96108 -0.00012 -0.00059 0.00008 -0.00052 1.96056 A92 1.90942 0.00008 -0.00005 0.00042 0.00037 1.90979 A93 1.90882 0.00000 0.00033 -0.00020 0.00013 1.90895 A94 1.91238 0.00000 0.00003 -0.00003 0.00000 1.91237 A95 1.91353 0.00004 -0.00014 0.00005 -0.00009 1.91344 A96 1.85563 0.00000 0.00048 -0.00033 0.00015 1.85578 A97 1.93272 -0.00008 -0.00048 0.00029 -0.00020 1.93253 A98 1.94389 -0.00001 -0.00037 0.00045 0.00007 1.94397 A99 1.94394 -0.00004 -0.00043 0.00045 0.00002 1.94396 A100 1.87895 0.00005 0.00048 -0.00032 0.00016 1.87910 A101 1.87868 0.00007 0.00049 -0.00028 0.00021 1.87889 A102 1.88286 0.00002 0.00040 -0.00065 -0.00026 1.88261 D1 1.10066 -0.00069 0.00658 -0.01838 -0.01179 1.08887 D2 -1.04934 -0.00059 0.00846 -0.01921 -0.01076 -1.06010 D3 -3.03408 -0.00018 0.00782 -0.01746 -0.00965 -3.04373 D4 3.13763 -0.00042 0.00726 -0.01868 -0.01141 3.12622 D5 0.98762 -0.00032 0.00914 -0.01951 -0.01037 0.97725 D6 -0.99711 0.00009 0.00850 -0.01776 -0.00927 -1.00638 D7 -1.07292 0.00012 0.00846 -0.01639 -0.00792 -1.08084 D8 3.06026 0.00021 0.01035 -0.01722 -0.00688 3.05338 D9 1.07552 0.00062 0.00970 -0.01547 -0.00578 1.06975 D10 2.99780 -0.00069 -0.01021 0.00199 -0.00823 2.98957 D11 0.85952 -0.00106 -0.01412 0.00065 -0.01347 0.84605 D12 -1.12854 -0.00121 -0.01468 0.00049 -0.01420 -1.14274 D13 0.96028 0.00125 -0.00442 0.00781 0.00338 0.96366 D14 -1.17801 0.00088 -0.00833 0.00648 -0.00186 -1.17987 D15 3.11712 0.00073 -0.00889 0.00632 -0.00259 3.11453 D16 -1.11950 0.00069 -0.00993 0.00057 -0.00935 -1.12885 D17 3.02540 0.00032 -0.01384 -0.00076 -0.01459 3.01082 D18 1.03734 0.00016 -0.01440 -0.00092 -0.01532 1.02203 D19 1.08110 -0.00023 0.02113 -0.02103 0.00008 1.08117 D20 -1.09667 0.00062 0.03385 -0.01447 0.01937 -1.07730 D21 -3.08739 0.00059 0.03228 -0.01417 0.01811 -3.06927 D22 3.12443 -0.00017 0.01813 -0.02032 -0.00217 3.12226 D23 0.94666 0.00068 0.03085 -0.01376 0.01712 0.96379 D24 -1.04405 0.00065 0.02929 -0.01346 0.01586 -1.02819 D25 -1.03131 -0.00140 0.02046 -0.01873 0.00170 -1.02962 D26 3.07411 -0.00055 0.03318 -0.01218 0.02099 3.09510 D27 1.08339 -0.00058 0.03162 -0.01187 0.01973 1.10312 D28 1.46752 0.00185 0.03480 0.00152 0.03631 1.50384 D29 -0.69026 0.00103 0.03027 0.00055 0.03081 -0.65944 D30 -2.66949 0.00072 0.02920 -0.00175 0.02743 -2.64206 D31 -0.66668 0.00110 0.03659 0.00046 0.03706 -0.62962 D32 -2.82446 0.00028 0.03207 -0.00051 0.03156 -2.79290 D33 1.47949 -0.00002 0.03099 -0.00281 0.02818 1.50766 D34 -2.74450 0.00045 0.03054 -0.00406 0.02650 -2.71800 D35 1.38090 -0.00037 0.02601 -0.00503 0.02100 1.40190 D36 -0.59833 -0.00068 0.02494 -0.00733 0.01761 -0.58072 D37 -3.05797 0.00014 -0.01104 0.01917 0.00814 -3.04983 D38 -0.95349 0.00008 -0.01142 0.01979 0.00838 -0.94511 D39 1.13395 0.00033 -0.01234 0.02104 0.00871 1.14265 D40 -0.95459 0.00023 -0.01208 0.02031 0.00822 -0.94637 D41 1.14988 0.00017 -0.01246 0.02092 0.00847 1.15835 D42 -3.04586 0.00042 -0.01338 0.02217 0.00879 -3.03707 D43 1.10485 0.00002 -0.01062 0.01971 0.00909 1.11393 D44 -3.07386 -0.00003 -0.01100 0.02033 0.00933 -3.06454 D45 -0.98642 0.00022 -0.01192 0.02158 0.00965 -0.97677 D46 -3.12697 0.00003 -0.00391 0.00627 0.00236 -3.12461 D47 -0.99878 -0.00002 -0.00413 0.00613 0.00200 -0.99678 D48 1.02709 0.00006 -0.00360 0.00636 0.00276 1.02985 D49 1.02111 0.00006 -0.00153 0.00412 0.00259 1.02370 D50 -3.13388 0.00000 -0.00175 0.00398 0.00223 -3.13165 D51 -1.10801 0.00009 -0.00122 0.00421 0.00299 -1.10502 D52 -1.01441 0.00001 -0.00244 0.00452 0.00207 -1.01234 D53 1.11378 -0.00004 -0.00266 0.00438 0.00171 1.11549 D54 3.13965 0.00004 -0.00213 0.00460 0.00247 -3.14106 D55 -3.14131 0.00001 -0.00017 0.00056 0.00039 -3.14091 D56 -1.05141 0.00002 -0.00010 0.00055 0.00045 -1.05097 D57 1.05206 0.00001 -0.00024 0.00057 0.00033 1.05238 D58 1.01612 0.00002 0.00011 0.00025 0.00037 1.01649 D59 3.10601 0.00002 0.00017 0.00024 0.00042 3.10643 D60 -1.07370 0.00001 0.00004 0.00026 0.00030 -1.07340 D61 -1.01506 -0.00002 -0.00032 0.00040 0.00007 -1.01499 D62 1.07483 -0.00002 -0.00026 0.00039 0.00013 1.07496 D63 -3.10488 -0.00002 -0.00040 0.00041 0.00001 -3.10488 D64 2.97325 -0.00013 0.01883 -0.01502 0.00381 2.97705 D65 -1.21382 0.00000 0.01969 -0.01436 0.00533 -1.20850 D66 0.85896 -0.00001 0.02097 -0.01496 0.00602 0.86498 D67 -1.21244 -0.00014 0.02124 -0.01295 0.00829 -1.20416 D68 0.88367 -0.00001 0.02210 -0.01230 0.00981 0.89348 D69 2.95646 -0.00003 0.02338 -0.01289 0.01050 2.96696 D70 0.85405 0.00012 0.02327 -0.01491 0.00835 0.86240 D71 2.95017 0.00025 0.02413 -0.01425 0.00987 2.96004 D72 -1.26023 0.00024 0.02541 -0.01485 0.01056 -1.24967 D73 3.10774 0.00003 0.00663 -0.00725 -0.00063 3.10711 D74 -1.04388 -0.00001 0.00617 -0.00733 -0.00116 -1.04504 D75 0.97982 0.00009 0.00734 -0.00764 -0.00030 0.97952 D76 0.98742 0.00007 0.00466 -0.00643 -0.00177 0.98566 D77 3.11899 0.00003 0.00420 -0.00650 -0.00230 3.11668 D78 -1.14049 0.00013 0.00537 -0.00681 -0.00144 -1.14193 D79 -1.03878 -0.00020 0.00247 -0.00597 -0.00351 -1.04228 D80 1.09278 -0.00024 0.00201 -0.00605 -0.00404 1.08874 D81 3.11649 -0.00014 0.00318 -0.00636 -0.00318 3.11331 D82 3.14087 -0.00002 0.00082 -0.00141 -0.00060 3.14027 D83 -1.05237 -0.00002 0.00075 -0.00130 -0.00055 -1.05291 D84 1.05022 -0.00002 0.00084 -0.00144 -0.00060 1.04963 D85 1.01307 0.00002 0.00064 -0.00095 -0.00031 1.01276 D86 3.10302 0.00002 0.00058 -0.00084 -0.00026 3.10276 D87 -1.07757 0.00002 0.00067 -0.00098 -0.00031 -1.07788 D88 -1.01790 -0.00002 0.00008 -0.00053 -0.00044 -1.01834 D89 1.07205 -0.00002 0.00002 -0.00041 -0.00040 1.07166 D90 -3.10854 -0.00001 0.00011 -0.00055 -0.00044 -3.10899 D91 3.10706 0.00044 0.02561 -0.01611 0.00951 3.11657 D92 -1.07209 0.00046 0.02489 -0.01757 0.00734 -1.06475 D93 1.00969 0.00056 0.02499 -0.01660 0.00841 1.01810 D94 -1.04263 -0.00042 0.01318 -0.02189 -0.00872 -1.05135 D95 1.06140 -0.00039 0.01247 -0.02334 -0.01089 1.05051 D96 -3.14000 -0.00029 0.01256 -0.02237 -0.00983 3.13336 D97 1.02547 -0.00035 0.01572 -0.02552 -0.00981 1.01566 D98 3.12950 -0.00033 0.01501 -0.02698 -0.01197 3.11753 D99 -1.07190 -0.00022 0.01510 -0.02601 -0.01091 -1.08281 D100 -3.12824 -0.00031 -0.00205 -0.00471 -0.00677 -3.13501 D101 -0.99912 -0.00033 -0.00293 -0.00420 -0.00713 -1.00625 D102 1.02684 -0.00025 -0.00236 -0.00395 -0.00631 1.02054 D103 1.01498 0.00015 0.00042 -0.00135 -0.00093 1.01404 D104 -3.13909 0.00014 -0.00046 -0.00084 -0.00130 -3.14039 D105 -1.11313 0.00021 0.00011 -0.00059 -0.00047 -1.11360 D106 -1.01427 0.00004 0.00070 -0.00291 -0.00220 -1.01647 D107 1.11485 0.00002 -0.00017 -0.00239 -0.00257 1.11228 D108 3.14082 0.00010 0.00040 -0.00214 -0.00174 3.13908 D109 -3.14060 -0.00001 -0.00084 0.00069 -0.00014 -3.14074 D110 -1.05095 0.00000 -0.00066 0.00063 -0.00002 -1.05097 D111 1.05255 -0.00002 -0.00093 0.00070 -0.00024 1.05231 D112 1.01548 0.00002 0.00034 -0.00011 0.00023 1.01571 D113 3.10513 0.00003 0.00052 -0.00017 0.00035 3.10548 D114 -1.07456 0.00001 0.00024 -0.00011 0.00013 -1.07443 D115 -1.01641 -0.00001 -0.00005 0.00024 0.00018 -1.01623 D116 1.07324 0.00000 0.00013 0.00017 0.00030 1.07353 D117 -3.10645 -0.00001 -0.00015 0.00024 0.00008 -3.10637 D118 -3.06822 -0.00036 -0.01002 0.00247 -0.00755 -3.07577 D119 -0.95638 -0.00031 -0.01064 0.00399 -0.00665 -0.96304 D120 1.12044 -0.00030 -0.00865 0.00232 -0.00633 1.11411 D121 -0.95420 0.00028 -0.00513 0.00436 -0.00077 -0.95497 D122 1.15764 0.00033 -0.00575 0.00588 0.00013 1.15777 D123 -3.04873 0.00034 -0.00376 0.00421 0.00045 -3.04827 D124 1.10165 0.00000 -0.00680 0.00390 -0.00290 1.09875 D125 -3.06970 0.00005 -0.00742 0.00542 -0.00200 -3.07170 D126 -0.99288 0.00006 -0.00542 0.00375 -0.00168 -0.99456 D127 -3.11773 0.00022 -0.00339 0.00577 0.00237 -3.11536 D128 -0.98962 0.00020 -0.00379 0.00607 0.00228 -0.98734 D129 1.03631 0.00025 -0.00305 0.00579 0.00274 1.03905 D130 1.02569 -0.00004 -0.00303 0.00435 0.00132 1.02701 D131 -3.12939 -0.00006 -0.00342 0.00465 0.00123 -3.12816 D132 -1.10346 -0.00001 -0.00268 0.00437 0.00169 -1.10177 D133 -1.00153 -0.00013 -0.00486 0.00473 -0.00013 -1.00166 D134 1.12657 -0.00015 -0.00525 0.00503 -0.00022 1.12635 D135 -3.13068 -0.00010 -0.00451 0.00475 0.00024 -3.13044 D136 -3.14134 0.00003 -0.00031 0.00082 0.00050 -3.14084 D137 -1.05102 0.00003 -0.00028 0.00090 0.00062 -1.05040 D138 1.05184 0.00002 -0.00033 0.00068 0.00036 1.05219 D139 1.01542 0.00001 0.00012 0.00026 0.00038 1.01581 D140 3.10574 0.00001 0.00016 0.00034 0.00050 3.10624 D141 -1.07458 0.00000 0.00011 0.00012 0.00023 -1.07435 D142 -1.01487 -0.00002 -0.00040 0.00065 0.00025 -1.01461 D143 1.07545 -0.00001 -0.00036 0.00073 0.00037 1.07582 D144 -3.10487 -0.00003 -0.00041 0.00052 0.00011 -3.10477 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.127155 0.001800 NO RMS Displacement 0.029791 0.001200 NO Predicted change in Energy=-2.400954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.361207 -0.009031 -0.271432 2 6 0 -0.432985 -1.453698 -0.791123 3 6 0 0.850242 -2.281111 -0.835364 4 1 0 -0.856642 -1.368131 -1.795613 5 1 0 -1.167494 -1.958808 -0.163992 6 6 0 0.568536 -3.638922 -1.508010 7 1 0 1.641420 -1.769352 -1.393023 8 1 0 1.226573 -2.463535 0.175272 9 6 0 1.812654 -4.530239 -1.563412 10 1 0 -0.230794 -4.156529 -0.962708 11 1 0 0.190443 -3.469912 -2.524133 12 1 0 1.583408 -5.483907 -2.045112 13 1 0 2.618332 -4.055686 -2.132828 14 1 0 2.192859 -4.748103 -0.560149 15 6 0 0.552012 0.798481 -1.199577 16 6 0 0.598965 2.312049 -0.981191 17 1 0 0.210302 0.575461 -2.213805 18 1 0 1.548271 0.373170 -1.088017 19 6 0 1.726068 2.935903 -1.825937 20 1 0 -0.349447 2.776482 -1.268218 21 1 0 0.766739 2.554311 0.074194 22 6 0 1.788294 4.459320 -1.683151 23 1 0 2.687464 2.497053 -1.530238 24 1 0 1.577499 2.671108 -2.880394 25 1 0 2.596630 4.872174 -2.291628 26 1 0 0.854615 4.928976 -2.008839 27 1 0 1.969150 4.755857 -0.644833 28 6 0 -1.780196 0.578505 -0.361499 29 6 0 -2.874247 -0.092750 0.469205 30 1 0 -2.040421 0.559454 -1.423441 31 1 0 -1.688422 1.621499 -0.059783 32 6 0 -4.208944 0.653541 0.276905 33 1 0 -3.015667 -1.138776 0.179840 34 1 0 -2.614089 -0.083546 1.533141 35 6 0 -5.345492 0.031980 1.093585 36 1 0 -4.082964 1.705667 0.562115 37 1 0 -4.475875 0.651264 -0.787341 38 1 0 -6.277705 0.580195 0.937100 39 1 0 -5.520541 -1.009679 0.805749 40 1 0 -5.124017 0.052056 2.165529 41 6 0 0.102517 0.047279 1.195047 42 6 0 1.606419 0.066816 1.476338 43 1 0 -0.364011 -0.810923 1.682439 44 1 0 -0.350645 0.946717 1.616568 45 6 0 1.851077 0.028274 2.997274 46 1 0 2.115785 -0.780536 1.011866 47 1 0 2.063120 0.974752 1.070108 48 6 0 3.340808 0.082757 3.348636 49 1 0 1.330384 0.869573 3.472095 50 1 0 1.407051 -0.884379 3.414391 51 1 0 3.484059 0.053172 4.431559 52 1 0 3.883616 -0.765096 2.918444 53 1 0 3.805086 1.002057 2.977345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2875939 0.2651607 0.2071943 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9672585706 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998709 0.010114 -0.003614 0.049654 Ang= 5.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986415370 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000513829 -0.000062677 0.000080155 2 6 0.000548670 0.000019251 0.000055852 3 6 -0.000311671 -0.000127748 -0.000297122 4 1 -0.000259561 0.000060666 -0.000132243 5 1 0.000031100 -0.000094670 0.000309265 6 6 0.000020407 -0.000154270 0.000180225 7 1 0.000061635 -0.000043785 -0.000007374 8 1 0.000038598 0.000139445 0.000149106 9 6 0.000110490 0.000138559 -0.000116885 10 1 -0.000031772 0.000130998 0.000000711 11 1 0.000010186 -0.000097604 -0.000107389 12 1 -0.000178551 0.000012353 -0.000033734 13 1 0.000060865 -0.000132478 -0.000018295 14 1 0.000053184 0.000068297 0.000102615 15 6 0.000025109 0.000081195 0.000142128 16 6 0.000053584 -0.000150873 -0.000039424 17 1 -0.000126990 0.000159234 -0.000206129 18 1 0.000005965 -0.000005487 -0.000046076 19 6 0.000110956 0.000243346 -0.000048402 20 1 -0.000044530 0.000162691 -0.000142823 21 1 0.000015974 0.000181202 0.000261884 22 6 -0.000213030 0.000072853 0.000018959 23 1 0.000001247 -0.000044867 0.000156633 24 1 -0.000090849 -0.000088271 -0.000087861 25 1 0.000008347 -0.000172839 0.000012242 26 1 0.000000746 0.000062188 -0.000123736 27 1 0.000076028 0.000080014 0.000100298 28 6 0.000025278 -0.000154141 0.000027334 29 6 0.000178986 0.000127263 0.000067282 30 1 -0.000227768 -0.000237084 -0.000056880 31 1 0.000291127 -0.000153509 0.000107344 32 6 -0.000051218 0.000119360 0.000263301 33 1 -0.000019086 -0.000030627 -0.000271357 34 1 -0.000046664 0.000057181 0.000108338 35 6 0.000014901 -0.000161261 -0.000044443 36 1 0.000108378 0.000004756 0.000062724 37 1 -0.000055425 -0.000055973 -0.000113340 38 1 0.000062887 0.000099376 -0.000150181 39 1 -0.000130678 -0.000010427 0.000005293 40 1 0.000065699 0.000029639 0.000121009 41 6 -0.000052036 -0.000304169 -0.000619069 42 6 0.000284951 0.000310447 0.000404437 43 1 -0.000078809 0.000081821 0.000055896 44 1 0.000266601 -0.000033535 -0.000047163 45 6 -0.000059777 -0.000360133 -0.000017166 46 1 -0.000197968 -0.000007281 0.000047327 47 1 0.000170545 0.000025813 -0.000023327 48 6 -0.000022373 0.000134494 -0.000171862 49 1 0.000115697 0.000059287 -0.000049656 50 1 -0.000120385 0.000074179 0.000051050 51 1 0.000055155 0.000099819 0.000127057 52 1 -0.000135707 -0.000060160 0.000019824 53 1 0.000095382 -0.000091864 -0.000066353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619069 RMS 0.000152101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774240 RMS 0.000128022 Search for a local minimum. Step number 8 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.07D-04 DEPred=-2.40D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.6824D+00 3.6847D-01 Trust test= 8.61D-01 RLast= 1.23D-01 DXMaxT set to 1.59D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00449 0.00569 0.00577 0.00577 0.00581 Eigenvalues --- 0.00642 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00678 0.00685 0.00736 0.00750 0.00782 Eigenvalues --- 0.01114 0.03352 0.03485 0.03720 0.03750 Eigenvalues --- 0.03758 0.03759 0.03761 0.03874 0.03967 Eigenvalues --- 0.04005 0.04040 0.04061 0.04889 0.04936 Eigenvalues --- 0.04992 0.04999 0.05022 0.05024 0.05025 Eigenvalues --- 0.05028 0.05059 0.05075 0.05081 0.05091 Eigenvalues --- 0.05249 0.05658 0.05659 0.05660 0.05661 Eigenvalues --- 0.05744 0.05744 0.05748 0.05750 0.06301 Eigenvalues --- 0.06892 0.07995 0.08010 0.08060 0.08150 Eigenvalues --- 0.08420 0.08424 0.08426 0.08438 0.09156 Eigenvalues --- 0.09272 0.09416 0.09713 0.11854 0.11877 Eigenvalues --- 0.11939 0.11949 0.12233 0.12236 0.12239 Eigenvalues --- 0.12248 0.12750 0.12811 0.12888 0.12958 Eigenvalues --- 0.15673 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16086 0.18217 0.21436 Eigenvalues --- 0.21788 0.21840 0.21868 0.21888 0.21892 Eigenvalues --- 0.21893 0.21953 0.22773 0.23949 0.27176 Eigenvalues --- 0.30198 0.30663 0.30918 0.30927 0.30928 Eigenvalues --- 0.31280 0.31290 0.31345 0.31347 0.31349 Eigenvalues --- 0.31349 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31357 0.31394 0.31428 0.31461 Eigenvalues --- 0.31613 0.31630 0.31679 0.31681 0.31682 Eigenvalues --- 0.31694 0.31731 0.31772 0.31844 0.31869 Eigenvalues --- 0.31874 0.31875 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31877 0.31877 Eigenvalues --- 0.31887 0.31904 0.31904 0.31904 0.31975 Eigenvalues --- 0.32184 0.32867 0.33252 0.33990 0.35680 Eigenvalues --- 0.36643 0.38168 0.51292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37480996D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98123 0.01184 0.03211 -0.00108 -0.02409 Iteration 1 RMS(Cart)= 0.01486304 RMS(Int)= 0.00012547 Iteration 2 RMS(Cart)= 0.00019768 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90446 -0.00015 0.00028 -0.00185 -0.00157 2.90290 R2 2.89535 -0.00060 -0.00049 -0.00098 -0.00147 2.89388 R3 2.90726 -0.00025 -0.00048 0.00006 -0.00041 2.90684 R4 2.90844 -0.00013 -0.00018 -0.00055 -0.00073 2.90771 R5 2.88655 0.00001 -0.00018 0.00029 0.00011 2.88666 R6 2.06647 0.00018 0.00013 0.00073 0.00086 2.06733 R7 2.05966 -0.00007 -0.00018 0.00053 0.00035 2.06001 R8 2.91255 -0.00005 0.00002 -0.00021 -0.00019 2.91235 R9 2.06909 0.00006 0.00006 0.00029 0.00035 2.06944 R10 2.06689 0.00019 -0.00003 0.00085 0.00082 2.06771 R11 2.89402 -0.00011 -0.00003 -0.00051 -0.00053 2.89349 R12 2.07371 0.00013 0.00005 0.00055 0.00060 2.07432 R13 2.07356 0.00013 0.00005 0.00052 0.00057 2.07413 R14 2.06497 0.00018 0.00008 0.00061 0.00070 2.06567 R15 2.06884 0.00014 0.00005 0.00055 0.00060 2.06944 R16 2.06885 0.00013 0.00005 0.00049 0.00054 2.06939 R17 2.89121 -0.00015 -0.00022 0.00017 -0.00005 2.89115 R18 2.06591 0.00018 0.00007 0.00070 0.00077 2.06668 R19 2.05786 -0.00004 0.00022 -0.00023 -0.00001 2.05785 R20 2.91113 -0.00017 0.00001 -0.00086 -0.00085 2.91028 R21 2.06799 0.00018 0.00016 0.00054 0.00070 2.06869 R22 2.07067 0.00027 -0.00003 0.00101 0.00098 2.07166 R23 2.89385 -0.00013 -0.00003 -0.00060 -0.00063 2.89321 R24 2.07380 0.00016 0.00005 0.00063 0.00068 2.07449 R25 2.07360 0.00015 0.00005 0.00062 0.00067 2.07427 R26 2.06499 0.00017 0.00008 0.00058 0.00066 2.06565 R27 2.06872 0.00014 0.00005 0.00052 0.00057 2.06928 R28 2.06901 0.00015 0.00005 0.00057 0.00062 2.06963 R29 2.88924 0.00015 -0.00024 0.00037 0.00013 2.88937 R30 2.06647 0.00024 0.00016 0.00059 0.00075 2.06721 R31 2.05910 0.00030 0.00029 0.00074 0.00103 2.06013 R32 2.91248 -0.00010 0.00004 -0.00055 -0.00052 2.91196 R33 2.06828 0.00000 -0.00011 0.00050 0.00039 2.06867 R34 2.06986 0.00009 0.00011 0.00033 0.00045 2.07030 R35 2.89384 -0.00004 -0.00001 -0.00036 -0.00037 2.89347 R36 2.07370 0.00010 0.00004 0.00046 0.00051 2.07420 R37 2.07343 0.00014 0.00003 0.00060 0.00064 2.07407 R38 2.06495 0.00019 0.00009 0.00064 0.00073 2.06568 R39 2.06884 0.00013 0.00006 0.00047 0.00053 2.06937 R40 2.06881 0.00014 0.00005 0.00053 0.00058 2.06939 R41 2.89148 0.00015 -0.00017 0.00054 0.00037 2.89186 R42 2.06293 0.00012 0.00007 0.00047 0.00054 2.06347 R43 2.06320 0.00024 0.00023 0.00035 0.00058 2.06378 R44 2.91201 -0.00018 0.00002 -0.00083 -0.00081 2.91120 R45 2.06421 0.00018 -0.00008 0.00076 0.00068 2.06489 R46 2.06832 0.00010 0.00001 0.00055 0.00056 2.06888 R47 2.89426 -0.00012 -0.00003 -0.00053 -0.00056 2.89370 R48 2.07385 0.00014 0.00005 0.00056 0.00062 2.07447 R49 2.07361 0.00014 0.00005 0.00057 0.00062 2.07423 R50 2.06501 0.00017 0.00008 0.00059 0.00067 2.06568 R51 2.06885 0.00015 0.00005 0.00055 0.00061 2.06946 R52 2.06882 0.00014 0.00005 0.00055 0.00060 2.06941 A1 1.89483 0.00002 0.00007 0.00184 0.00191 1.89674 A2 1.87140 0.00035 0.00089 0.00092 0.00180 1.87320 A3 1.95049 0.00000 0.00140 -0.00001 0.00139 1.95188 A4 1.88916 -0.00032 -0.00139 -0.00252 -0.00392 1.88524 A5 1.95879 0.00017 -0.00012 0.00002 -0.00011 1.95868 A6 1.89622 -0.00022 -0.00086 -0.00031 -0.00118 1.89504 A7 2.07112 0.00010 0.00049 0.00027 0.00076 2.07188 A8 1.82879 0.00011 -0.00056 0.00211 0.00155 1.83033 A9 1.84681 0.00000 0.00019 -0.00108 -0.00089 1.84592 A10 1.91904 -0.00014 0.00008 -0.00082 -0.00075 1.91830 A11 1.90898 -0.00011 -0.00014 -0.00114 -0.00128 1.90770 A12 1.87939 0.00005 -0.00011 0.00086 0.00075 1.88014 A13 1.91378 0.00010 -0.00015 0.00014 -0.00001 1.91377 A14 1.94831 -0.00001 0.00020 0.00044 0.00065 1.94896 A15 1.93118 -0.00010 0.00003 -0.00116 -0.00113 1.93005 A16 1.89817 -0.00004 -0.00013 0.00020 0.00008 1.89825 A17 1.89570 0.00001 -0.00008 0.00025 0.00017 1.89587 A18 1.87543 0.00003 0.00012 0.00014 0.00026 1.87569 A19 1.96064 -0.00002 0.00002 -0.00043 -0.00041 1.96022 A20 1.90902 0.00002 -0.00003 0.00032 0.00029 1.90931 A21 1.90862 -0.00003 -0.00003 -0.00036 -0.00039 1.90823 A22 1.91261 -0.00001 0.00001 -0.00013 -0.00012 1.91249 A23 1.91354 0.00003 0.00003 0.00021 0.00023 1.91377 A24 1.85649 0.00002 0.00001 0.00043 0.00045 1.85694 A25 1.93206 0.00002 -0.00003 0.00005 0.00001 1.93207 A26 1.94377 -0.00004 -0.00006 -0.00018 -0.00025 1.94352 A27 1.94421 -0.00005 -0.00006 -0.00026 -0.00032 1.94389 A28 1.87907 0.00002 0.00003 0.00022 0.00025 1.87932 A29 1.87879 0.00002 0.00003 0.00023 0.00027 1.87906 A30 1.88317 0.00003 0.00010 -0.00003 0.00008 1.88325 A31 2.04117 -0.00077 -0.00105 -0.00221 -0.00326 2.03791 A32 1.84230 0.00010 -0.00034 -0.00101 -0.00136 1.84094 A33 1.85187 0.00030 0.00028 0.00147 0.00175 1.85362 A34 1.92179 0.00029 0.00008 0.00047 0.00054 1.92233 A35 1.92163 0.00019 0.00086 0.00035 0.00121 1.92284 A36 1.87688 -0.00007 0.00023 0.00118 0.00141 1.87828 A37 1.92283 0.00005 0.00013 0.00026 0.00040 1.92323 A38 1.93458 -0.00010 -0.00047 -0.00110 -0.00157 1.93301 A39 1.94003 -0.00010 0.00018 -0.00097 -0.00079 1.93924 A40 1.89483 0.00008 0.00013 0.00121 0.00135 1.89618 A41 1.90350 0.00005 0.00008 0.00026 0.00033 1.90382 A42 1.86658 0.00003 -0.00005 0.00041 0.00035 1.86693 A43 1.96218 -0.00006 0.00003 -0.00048 -0.00046 1.96172 A44 1.90844 0.00000 -0.00007 -0.00021 -0.00029 1.90815 A45 1.90727 0.00005 -0.00004 0.00064 0.00060 1.90787 A46 1.91463 0.00003 0.00005 0.00007 0.00012 1.91476 A47 1.91258 -0.00001 0.00001 -0.00013 -0.00011 1.91246 A48 1.85568 0.00000 0.00002 0.00015 0.00017 1.85585 A49 1.93263 -0.00002 -0.00004 -0.00013 -0.00017 1.93246 A50 1.94378 -0.00004 -0.00005 -0.00021 -0.00027 1.94352 A51 1.94397 -0.00002 -0.00006 -0.00007 -0.00013 1.94384 A52 1.87880 0.00003 0.00003 0.00027 0.00030 1.87910 A53 1.87921 0.00002 0.00003 0.00021 0.00024 1.87945 A54 1.88266 0.00002 0.00010 -0.00004 0.00006 1.88272 A55 2.04939 0.00027 -0.00039 0.00165 0.00125 2.05064 A56 1.84387 -0.00010 0.00024 -0.00133 -0.00110 1.84277 A57 1.84591 -0.00032 -0.00100 -0.00088 -0.00188 1.84404 A58 1.92805 -0.00002 0.00119 -0.00120 -0.00001 1.92803 A59 1.90717 0.00007 -0.00008 0.00101 0.00093 1.90810 A60 1.88138 0.00008 0.00001 0.00070 0.00071 1.88209 A61 1.91697 0.00006 0.00036 -0.00037 -0.00001 1.91696 A62 1.94810 -0.00007 0.00041 -0.00195 -0.00153 1.94656 A63 1.93276 0.00007 -0.00059 0.00196 0.00137 1.93413 A64 1.89431 -0.00003 -0.00034 -0.00027 -0.00061 1.89370 A65 1.89950 -0.00008 0.00009 -0.00046 -0.00038 1.89912 A66 1.87081 0.00005 0.00006 0.00110 0.00116 1.87197 A67 1.96022 0.00006 0.00015 -0.00021 -0.00006 1.96016 A68 1.90966 -0.00005 -0.00002 -0.00016 -0.00018 1.90948 A69 1.90784 0.00000 -0.00021 0.00023 0.00002 1.90786 A70 1.91321 0.00000 -0.00001 0.00014 0.00012 1.91333 A71 1.91334 -0.00004 0.00004 -0.00026 -0.00022 1.91311 A72 1.85669 0.00003 0.00004 0.00030 0.00034 1.85703 A73 1.93174 0.00004 0.00002 0.00017 0.00019 1.93193 A74 1.94405 -0.00005 -0.00007 -0.00021 -0.00028 1.94377 A75 1.94400 -0.00005 -0.00008 -0.00024 -0.00033 1.94367 A76 1.87894 0.00001 0.00001 0.00014 0.00015 1.87909 A77 1.87927 0.00001 0.00003 0.00019 0.00022 1.87949 A78 1.88308 0.00004 0.00010 -0.00003 0.00007 1.88315 A79 2.06210 0.00067 -0.00034 0.00324 0.00290 2.06499 A80 1.84199 -0.00023 0.00002 -0.00075 -0.00072 1.84127 A81 1.84725 -0.00017 -0.00042 0.00058 0.00016 1.84742 A82 1.92623 -0.00017 0.00052 -0.00181 -0.00128 1.92495 A83 1.90335 -0.00026 0.00027 -0.00192 -0.00165 1.90170 A84 1.87327 0.00013 -0.00008 0.00064 0.00055 1.87383 A85 1.91471 0.00013 0.00009 0.00062 0.00071 1.91542 A86 1.95007 -0.00004 0.00005 -0.00035 -0.00029 1.94978 A87 1.93102 -0.00007 -0.00009 -0.00073 -0.00081 1.93020 A88 1.90312 -0.00006 0.00004 -0.00018 -0.00014 1.90299 A89 1.89740 -0.00006 0.00004 -0.00044 -0.00040 1.89700 A90 1.86617 0.00008 -0.00013 0.00107 0.00093 1.86711 A91 1.96056 0.00001 0.00003 -0.00008 -0.00006 1.96050 A92 1.90979 0.00000 -0.00001 0.00008 0.00007 1.90986 A93 1.90895 -0.00002 -0.00008 -0.00017 -0.00024 1.90870 A94 1.91237 -0.00001 0.00001 -0.00004 -0.00004 1.91233 A95 1.91344 0.00000 0.00003 -0.00002 0.00001 1.91345 A96 1.85578 0.00001 0.00002 0.00025 0.00027 1.85605 A97 1.93253 0.00000 -0.00004 0.00004 0.00000 1.93253 A98 1.94397 -0.00003 -0.00006 -0.00016 -0.00022 1.94375 A99 1.94396 -0.00004 -0.00006 -0.00024 -0.00030 1.94367 A100 1.87910 0.00002 0.00003 0.00018 0.00021 1.87931 A101 1.87889 0.00003 0.00003 0.00022 0.00026 1.87914 A102 1.88261 0.00003 0.00010 -0.00001 0.00009 1.88269 D1 1.08887 0.00006 0.00071 -0.01447 -0.01376 1.07511 D2 -1.06010 0.00009 0.00074 -0.01531 -0.01456 -1.07467 D3 -3.04373 -0.00002 0.00103 -0.01672 -0.01569 -3.05943 D4 3.12622 -0.00012 -0.00041 -0.01600 -0.01641 3.10981 D5 0.97725 -0.00009 -0.00039 -0.01683 -0.01722 0.96004 D6 -1.00638 -0.00020 -0.00010 -0.01825 -0.01834 -1.02472 D7 -1.08084 -0.00017 -0.00012 -0.01581 -0.01592 -1.09676 D8 3.05338 -0.00014 -0.00009 -0.01664 -0.01673 3.03665 D9 1.06975 -0.00025 0.00020 -0.01806 -0.01786 1.05189 D10 2.98957 0.00006 0.00364 -0.00295 0.00070 2.99027 D11 0.84605 0.00011 0.00452 -0.00131 0.00321 0.84926 D12 -1.14274 0.00002 0.00429 -0.00283 0.00146 -1.14127 D13 0.96366 -0.00019 0.00331 -0.00366 -0.00034 0.96331 D14 -1.17987 -0.00013 0.00419 -0.00202 0.00216 -1.17770 D15 3.11453 -0.00023 0.00396 -0.00354 0.00042 3.11495 D16 -1.12885 0.00019 0.00539 -0.00162 0.00377 -1.12507 D17 3.01082 0.00024 0.00627 0.00002 0.00628 3.01710 D18 1.02203 0.00015 0.00604 -0.00150 0.00454 1.02656 D19 1.08117 0.00000 -0.00572 -0.00463 -0.01035 1.07082 D20 -1.07730 -0.00007 -0.00720 -0.00310 -0.01029 -1.08759 D21 -3.06927 0.00002 -0.00688 -0.00292 -0.00980 -3.07908 D22 3.12226 0.00004 -0.00588 -0.00329 -0.00918 3.11308 D23 0.96379 -0.00004 -0.00736 -0.00175 -0.00912 0.95466 D24 -1.02819 0.00006 -0.00705 -0.00158 -0.00863 -1.03682 D25 -1.02962 -0.00008 -0.00741 -0.00498 -0.01238 -1.04200 D26 3.09510 -0.00015 -0.00889 -0.00344 -0.01233 3.08277 D27 1.10312 -0.00006 -0.00857 -0.00327 -0.01184 1.09129 D28 1.50384 -0.00002 -0.00293 -0.00175 -0.00468 1.49916 D29 -0.65944 -0.00007 -0.00341 -0.00098 -0.00439 -0.66383 D30 -2.64206 -0.00004 -0.00315 -0.00162 -0.00477 -2.64683 D31 -0.62962 -0.00016 -0.00395 -0.00416 -0.00811 -0.63773 D32 -2.79290 -0.00021 -0.00443 -0.00338 -0.00782 -2.80072 D33 1.50766 -0.00019 -0.00417 -0.00402 -0.00820 1.49947 D34 -2.71800 0.00027 -0.00156 -0.00083 -0.00239 -2.72039 D35 1.40190 0.00022 -0.00204 -0.00005 -0.00209 1.39981 D36 -0.58072 0.00024 -0.00178 -0.00069 -0.00247 -0.58319 D37 -3.04983 0.00000 0.00147 0.00761 0.00908 -3.04075 D38 -0.94511 0.00001 0.00134 0.00825 0.00959 -0.93552 D39 1.14265 -0.00002 0.00165 0.00794 0.00959 1.15224 D40 -0.94637 0.00011 0.00114 0.00998 0.01112 -0.93525 D41 1.15835 0.00012 0.00101 0.01062 0.01163 1.16998 D42 -3.03707 0.00009 0.00132 0.01031 0.01163 -3.02544 D43 1.11393 0.00002 0.00096 0.00986 0.01083 1.12476 D44 -3.06454 0.00003 0.00083 0.01050 0.01134 -3.05320 D45 -0.97677 0.00000 0.00114 0.01019 0.01133 -0.96544 D46 -3.12461 0.00005 0.00016 0.00578 0.00594 -3.11867 D47 -0.99678 0.00004 0.00016 0.00556 0.00572 -0.99106 D48 1.02985 0.00005 0.00014 0.00605 0.00620 1.03604 D49 1.02370 0.00003 0.00009 0.00501 0.00510 1.02880 D50 -3.13165 0.00001 0.00009 0.00479 0.00488 -3.12677 D51 -1.10502 0.00003 0.00007 0.00529 0.00536 -1.09966 D52 -1.01234 0.00000 0.00006 0.00459 0.00465 -1.00769 D53 1.11549 -0.00001 0.00006 0.00438 0.00443 1.11992 D54 -3.14106 0.00000 0.00004 0.00487 0.00491 -3.13615 D55 -3.14091 0.00001 -0.00001 0.00073 0.00072 -3.14019 D56 -1.05097 0.00002 -0.00003 0.00091 0.00088 -1.05009 D57 1.05238 0.00001 0.00002 0.00057 0.00059 1.05298 D58 1.01649 0.00001 0.00002 0.00069 0.00071 1.01720 D59 3.10643 0.00002 -0.00001 0.00088 0.00087 3.10730 D60 -1.07340 0.00000 0.00004 0.00054 0.00058 -1.07282 D61 -1.01499 -0.00002 -0.00002 0.00012 0.00011 -1.01488 D62 1.07496 -0.00001 -0.00004 0.00031 0.00027 1.07522 D63 -3.10488 -0.00003 0.00001 -0.00003 -0.00002 -3.10490 D64 2.97705 0.00004 -0.00196 -0.00218 -0.00414 2.97292 D65 -1.20850 0.00011 -0.00200 -0.00120 -0.00321 -1.21171 D66 0.86498 0.00002 -0.00225 -0.00204 -0.00429 0.86068 D67 -1.20416 -0.00015 -0.00313 -0.00475 -0.00788 -1.21203 D68 0.89348 -0.00009 -0.00317 -0.00377 -0.00695 0.88653 D69 2.96696 -0.00018 -0.00343 -0.00461 -0.00803 2.95892 D70 0.86240 0.00005 -0.00227 -0.00280 -0.00507 0.85734 D71 2.96004 0.00012 -0.00231 -0.00182 -0.00414 2.95590 D72 -1.24967 0.00003 -0.00257 -0.00266 -0.00522 -1.25490 D73 3.10711 -0.00002 -0.00054 -0.00516 -0.00569 3.10142 D74 -1.04504 -0.00002 -0.00050 -0.00554 -0.00605 -1.05109 D75 0.97952 0.00000 -0.00054 -0.00513 -0.00567 0.97386 D76 0.98566 0.00002 -0.00013 -0.00473 -0.00486 0.98079 D77 3.11668 0.00002 -0.00010 -0.00512 -0.00522 3.11147 D78 -1.14193 0.00004 -0.00014 -0.00470 -0.00484 -1.14677 D79 -1.04228 -0.00008 -0.00018 -0.00602 -0.00621 -1.04849 D80 1.08874 -0.00009 -0.00015 -0.00641 -0.00656 1.08218 D81 3.11331 -0.00007 -0.00019 -0.00599 -0.00618 3.10713 D82 3.14027 -0.00002 -0.00002 -0.00135 -0.00138 3.13890 D83 -1.05291 -0.00001 -0.00005 -0.00124 -0.00129 -1.05420 D84 1.04963 -0.00002 0.00000 -0.00148 -0.00148 1.04815 D85 1.01276 0.00001 0.00001 -0.00080 -0.00079 1.01197 D86 3.10276 0.00001 -0.00001 -0.00069 -0.00070 3.10205 D87 -1.07788 0.00000 0.00004 -0.00093 -0.00089 -1.07878 D88 -1.01834 0.00000 -0.00005 -0.00095 -0.00100 -1.01934 D89 1.07166 0.00000 -0.00007 -0.00084 -0.00091 1.07075 D90 -3.10899 -0.00001 -0.00002 -0.00108 -0.00110 -3.11009 D91 3.11657 -0.00018 -0.00103 -0.02012 -0.02115 3.09542 D92 -1.06475 -0.00023 -0.00095 -0.02197 -0.02292 -1.08767 D93 1.01810 -0.00016 -0.00099 -0.02056 -0.02155 0.99655 D94 -1.05135 -0.00013 -0.00003 -0.02169 -0.02172 -1.07307 D95 1.05051 -0.00018 0.00005 -0.02354 -0.02348 1.02703 D96 3.13336 -0.00011 0.00001 -0.02212 -0.02211 3.11124 D97 1.01566 0.00000 0.00064 -0.02093 -0.02029 0.99538 D98 3.11753 -0.00005 0.00073 -0.02278 -0.02205 3.09548 D99 -1.08281 0.00001 0.00068 -0.02137 -0.02068 -1.10350 D100 -3.13501 -0.00007 0.00056 -0.00630 -0.00574 -3.14075 D101 -1.00625 -0.00007 0.00064 -0.00639 -0.00575 -1.01201 D102 1.02054 -0.00007 0.00055 -0.00599 -0.00544 1.01510 D103 1.01404 0.00000 0.00004 -0.00350 -0.00346 1.01058 D104 -3.14039 0.00000 0.00012 -0.00359 -0.00347 3.13933 D105 -1.11360 0.00001 0.00003 -0.00319 -0.00315 -1.11675 D106 -1.01647 0.00000 0.00011 -0.00441 -0.00430 -1.02077 D107 1.11228 0.00000 0.00018 -0.00449 -0.00431 1.10797 D108 3.13908 0.00001 0.00010 -0.00409 -0.00399 3.13508 D109 -3.14074 -0.00001 0.00006 -0.00009 -0.00003 -3.14076 D110 -1.05097 0.00000 0.00005 0.00006 0.00010 -1.05087 D111 1.05231 -0.00002 0.00007 -0.00029 -0.00022 1.05209 D112 1.01571 0.00001 -0.00001 0.00016 0.00016 1.01587 D113 3.10548 0.00002 -0.00002 0.00031 0.00029 3.10576 D114 -1.07443 0.00000 0.00000 -0.00003 -0.00003 -1.07446 D115 -1.01623 0.00000 -0.00007 -0.00013 -0.00019 -1.01642 D116 1.07353 0.00001 -0.00009 0.00002 -0.00006 1.07347 D117 -3.10637 -0.00001 -0.00006 -0.00033 -0.00038 -3.10675 D118 -3.07577 0.00001 0.00089 0.00394 0.00483 -3.07095 D119 -0.96304 0.00001 0.00103 0.00391 0.00494 -0.95810 D120 1.11411 0.00004 0.00084 0.00454 0.00538 1.11949 D121 -0.95497 0.00007 0.00111 0.00384 0.00495 -0.95002 D122 1.15777 0.00006 0.00125 0.00381 0.00506 1.16283 D123 -3.04827 0.00010 0.00106 0.00445 0.00551 -3.04277 D124 1.09875 -0.00003 0.00147 0.00241 0.00388 1.10263 D125 -3.07170 -0.00003 0.00162 0.00238 0.00400 -3.06770 D126 -0.99456 0.00000 0.00143 0.00301 0.00444 -0.99011 D127 -3.11536 0.00003 0.00034 0.00382 0.00416 -3.11120 D128 -0.98734 0.00002 0.00035 0.00377 0.00412 -0.98322 D129 1.03905 0.00003 0.00033 0.00402 0.00435 1.04340 D130 1.02701 0.00003 0.00019 0.00397 0.00416 1.03117 D131 -3.12816 0.00002 0.00021 0.00392 0.00413 -3.12404 D132 -1.10177 0.00003 0.00018 0.00417 0.00435 -1.09742 D133 -1.00166 -0.00001 0.00031 0.00304 0.00335 -0.99832 D134 1.12635 -0.00001 0.00032 0.00299 0.00331 1.12966 D135 -3.13044 0.00000 0.00030 0.00324 0.00354 -3.12690 D136 -3.14084 0.00001 0.00002 0.00076 0.00078 -3.14006 D137 -1.05040 0.00001 0.00000 0.00090 0.00090 -1.04951 D138 1.05219 0.00000 0.00004 0.00061 0.00065 1.05285 D139 1.01581 0.00001 0.00001 0.00074 0.00075 1.01655 D140 3.10624 0.00001 -0.00001 0.00088 0.00087 3.10710 D141 -1.07435 0.00000 0.00003 0.00059 0.00062 -1.07373 D142 -1.01461 -0.00001 -0.00004 0.00048 0.00044 -1.01418 D143 1.07582 0.00000 -0.00006 0.00062 0.00056 1.07637 D144 -3.10477 -0.00001 -0.00001 0.00033 0.00031 -3.10446 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.090476 0.001800 NO RMS Displacement 0.014855 0.001200 NO Predicted change in Energy=-3.565427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.358066 -0.025051 -0.269160 2 6 0 -0.393267 -1.475325 -0.774344 3 6 0 0.913280 -2.264760 -0.830396 4 1 0 -0.834623 -1.413959 -1.773464 5 1 0 -1.101674 -1.996246 -0.130032 6 6 0 0.664917 -3.631253 -1.498345 7 1 0 1.684185 -1.731071 -1.396198 8 1 0 1.303834 -2.434313 0.177550 9 6 0 1.932306 -4.488415 -1.557286 10 1 0 -0.117686 -4.169209 -0.947857 11 1 0 0.277764 -3.474556 -2.513355 12 1 0 1.726977 -5.449265 -2.036329 13 1 0 2.722530 -3.992904 -2.131099 14 1 0 2.322392 -4.693583 -0.554828 15 6 0 0.531638 0.798606 -1.204640 16 6 0 0.535568 2.314023 -0.994420 17 1 0 0.191588 0.559631 -2.216227 18 1 0 1.539469 0.401454 -1.093277 19 6 0 1.646766 2.964984 -1.838961 20 1 0 -0.425847 2.748624 -1.286274 21 1 0 0.693349 2.565854 0.060806 22 6 0 1.659816 4.490492 -1.709777 23 1 0 2.620058 2.559280 -1.533663 24 1 0 1.512772 2.686207 -2.892135 25 1 0 2.459132 4.923244 -2.316968 26 1 0 0.713606 4.927246 -2.045927 27 1 0 1.824069 4.801858 -0.672695 28 6 0 -1.790100 0.528349 -0.365056 29 6 0 -2.872570 -0.167753 0.460478 30 1 0 -2.044443 0.502689 -1.428690 31 1 0 -1.722372 1.573665 -0.063045 32 6 0 -4.216356 0.565777 0.285326 33 1 0 -3.003419 -1.210423 0.153775 34 1 0 -2.608615 -0.172444 1.523752 35 6 0 -5.343501 -0.085644 1.091326 36 1 0 -4.102387 1.613708 0.591309 37 1 0 -4.485542 0.581125 -0.778591 38 1 0 -6.283049 0.454212 0.947473 39 1 0 -5.506158 -1.123712 0.782913 40 1 0 -5.119718 -0.084198 2.163290 41 6 0 0.102998 0.059408 1.196398 42 6 0 1.605277 0.114350 1.482699 43 1 0 -0.345975 -0.802855 1.693648 44 1 0 -0.369348 0.954594 1.606556 45 6 0 1.846281 0.093051 3.004125 46 1 0 2.134792 -0.725436 1.026244 47 1 0 2.042503 1.029747 1.071022 48 6 0 3.332756 0.189046 3.359073 49 1 0 1.302218 0.924012 3.471649 50 1 0 1.425043 -0.828384 3.426405 51 1 0 3.473680 0.170130 4.442898 52 1 0 3.898950 -0.647173 2.935484 53 1 0 3.773558 1.118195 2.982788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2872471 0.2650578 0.2074951 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9902850341 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.002354 0.000004 -0.012736 Ang= 1.48 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986458558 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000124064 -0.000229850 0.000055182 2 6 0.000230281 0.000335152 -0.000011595 3 6 -0.000073394 -0.000132995 0.000017565 4 1 0.000008258 0.000117707 0.000056086 5 1 -0.000003003 -0.000057086 0.000033265 6 6 0.000004123 -0.000000391 0.000016571 7 1 -0.000022702 0.000102471 0.000013778 8 1 0.000003759 -0.000062017 -0.000047557 9 6 -0.000080017 -0.000010808 0.000040303 10 1 0.000023347 -0.000058587 -0.000039247 11 1 0.000036132 0.000015234 0.000053973 12 1 0.000058838 -0.000029241 0.000029909 13 1 -0.000019766 0.000054849 0.000011194 14 1 -0.000018063 -0.000019345 -0.000054749 15 6 -0.000040530 0.000047627 -0.000037751 16 6 0.000041874 -0.000069739 -0.000002763 17 1 0.000002445 -0.000030907 0.000091716 18 1 0.000054303 0.000023546 -0.000001389 19 6 -0.000026017 0.000033300 0.000007024 20 1 0.000046253 -0.000102433 0.000096749 21 1 -0.000091654 -0.000025558 -0.000015336 22 6 0.000076113 -0.000080872 -0.000026296 23 1 0.000014812 0.000027985 -0.000069937 24 1 0.000019906 0.000031139 0.000062882 25 1 0.000029131 0.000065524 0.000000650 26 1 -0.000010493 -0.000032208 0.000053439 27 1 -0.000030649 -0.000027146 -0.000047856 28 6 0.000162687 -0.000015986 -0.000227696 29 6 -0.000024366 0.000021279 0.000214225 30 1 -0.000015084 0.000004713 0.000053138 31 1 -0.000154918 0.000061539 -0.000000833 32 6 0.000063945 -0.000020826 -0.000029858 33 1 0.000059255 -0.000108328 -0.000054445 34 1 -0.000120758 -0.000038676 0.000012598 35 6 -0.000020634 0.000088385 -0.000064716 36 1 -0.000064809 0.000010398 0.000035079 37 1 0.000065283 0.000018558 0.000031149 38 1 -0.000030381 -0.000005460 0.000067933 39 1 0.000059473 -0.000003619 -0.000006428 40 1 -0.000023059 -0.000017302 -0.000046533 41 6 -0.000041995 0.000283665 -0.000151907 42 6 -0.000034475 -0.000190466 -0.000012355 43 1 0.000086779 -0.000027325 0.000003360 44 1 -0.000023813 0.000025624 -0.000050298 45 6 -0.000021750 0.000091705 -0.000049790 46 1 0.000002834 -0.000001712 -0.000022828 47 1 -0.000037626 0.000006623 -0.000016177 48 6 0.000026347 -0.000045286 0.000056236 49 1 -0.000055293 -0.000002073 0.000019626 50 1 0.000045565 -0.000038558 -0.000015382 51 1 -0.000032290 -0.000045328 -0.000045798 52 1 0.000057224 0.000019485 -0.000010863 53 1 -0.000037362 0.000043620 0.000026752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335152 RMS 0.000073189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442741 RMS 0.000066023 Search for a local minimum. Step number 9 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.32D-05 DEPred=-3.57D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.6824D+00 3.0850D-01 Trust test= 1.21D+00 RLast= 1.03D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00194 0.00560 0.00577 0.00578 0.00582 Eigenvalues --- 0.00622 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00678 0.00687 0.00739 0.00760 0.00817 Eigenvalues --- 0.01111 0.03350 0.03517 0.03751 0.03758 Eigenvalues --- 0.03760 0.03762 0.03773 0.03884 0.03960 Eigenvalues --- 0.03996 0.04043 0.04065 0.04878 0.04942 Eigenvalues --- 0.04988 0.05021 0.05024 0.05025 0.05026 Eigenvalues --- 0.05041 0.05060 0.05081 0.05083 0.05114 Eigenvalues --- 0.05238 0.05659 0.05662 0.05663 0.05663 Eigenvalues --- 0.05745 0.05745 0.05749 0.05749 0.06513 Eigenvalues --- 0.06906 0.07998 0.08013 0.08054 0.08246 Eigenvalues --- 0.08418 0.08421 0.08424 0.08437 0.09129 Eigenvalues --- 0.09283 0.09511 0.09716 0.11783 0.11879 Eigenvalues --- 0.11944 0.11980 0.12225 0.12234 0.12238 Eigenvalues --- 0.12247 0.12721 0.12796 0.12937 0.13020 Eigenvalues --- 0.15861 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16024 0.16102 0.18270 0.21392 Eigenvalues --- 0.21834 0.21865 0.21879 0.21892 0.21893 Eigenvalues --- 0.21922 0.22018 0.22946 0.26290 0.28394 Eigenvalues --- 0.30187 0.30761 0.30917 0.30928 0.30941 Eigenvalues --- 0.31265 0.31319 0.31346 0.31347 0.31349 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.31391 0.31403 0.31429 0.31501 Eigenvalues --- 0.31607 0.31651 0.31677 0.31681 0.31685 Eigenvalues --- 0.31697 0.31730 0.31775 0.31855 0.31873 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31877 0.31877 0.31880 Eigenvalues --- 0.31895 0.31904 0.31904 0.31904 0.32153 Eigenvalues --- 0.32707 0.32983 0.33375 0.34827 0.35677 Eigenvalues --- 0.37393 0.39617 0.51833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.69261448D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40188 -0.08694 -0.15347 -0.07196 -0.08951 Iteration 1 RMS(Cart)= 0.02184554 RMS(Int)= 0.00036655 Iteration 2 RMS(Cart)= 0.00049744 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90290 -0.00013 -0.00127 -0.00094 -0.00221 2.90068 R2 2.89388 0.00013 -0.00017 -0.00043 -0.00060 2.89328 R3 2.90684 0.00000 0.00076 -0.00065 0.00011 2.90695 R4 2.90771 -0.00021 -0.00093 -0.00081 -0.00174 2.90597 R5 2.88666 0.00015 0.00058 0.00041 0.00099 2.88765 R6 2.06733 -0.00009 0.00015 0.00000 0.00015 2.06748 R7 2.06001 -0.00005 0.00027 -0.00014 0.00013 2.06014 R8 2.91235 -0.00002 0.00027 -0.00030 -0.00003 2.91232 R9 2.06944 -0.00010 -0.00022 -0.00018 -0.00040 2.06904 R10 2.06771 -0.00006 0.00003 0.00018 0.00021 2.06792 R11 2.89349 0.00005 -0.00001 -0.00002 -0.00003 2.89346 R12 2.07432 -0.00006 -0.00002 0.00002 0.00000 2.07432 R13 2.07413 -0.00006 -0.00004 0.00002 -0.00003 2.07410 R14 2.06567 -0.00007 -0.00008 0.00010 0.00002 2.06569 R15 2.06944 -0.00006 -0.00003 0.00006 0.00003 2.06947 R16 2.06939 -0.00006 -0.00006 0.00003 -0.00003 2.06936 R17 2.89115 0.00009 0.00069 -0.00007 0.00062 2.89178 R18 2.06668 -0.00006 0.00005 0.00008 0.00013 2.06681 R19 2.05785 -0.00003 -0.00042 0.00014 -0.00027 2.05758 R20 2.91028 -0.00001 -0.00036 -0.00027 -0.00063 2.90964 R21 2.06869 -0.00012 0.00000 -0.00008 -0.00009 2.06861 R22 2.07166 -0.00008 0.00019 0.00005 0.00024 2.07189 R23 2.89321 0.00008 -0.00010 0.00009 -0.00001 2.89321 R24 2.07449 -0.00008 0.00002 -0.00001 0.00000 2.07449 R25 2.07427 -0.00007 0.00003 0.00002 0.00005 2.07431 R26 2.06565 -0.00006 -0.00010 0.00011 0.00001 2.06567 R27 2.06928 -0.00006 -0.00004 0.00003 -0.00001 2.06927 R28 2.06963 -0.00006 0.00000 0.00004 0.00004 2.06967 R29 2.88937 -0.00004 -0.00007 -0.00004 -0.00011 2.88926 R30 2.06721 -0.00004 -0.00021 0.00028 0.00008 2.06729 R31 2.06013 -0.00016 0.00014 -0.00011 0.00003 2.06016 R32 2.91196 0.00006 -0.00009 0.00007 -0.00002 2.91194 R33 2.06867 -0.00008 0.00006 -0.00015 -0.00009 2.06858 R34 2.07030 -0.00005 0.00001 -0.00008 -0.00006 2.07024 R35 2.89347 0.00006 -0.00006 0.00015 0.00009 2.89355 R36 2.07420 -0.00007 -0.00004 -0.00004 -0.00008 2.07412 R37 2.07407 -0.00006 0.00005 0.00002 0.00007 2.07414 R38 2.06568 -0.00007 -0.00008 0.00010 0.00002 2.06570 R39 2.06937 -0.00006 -0.00007 0.00004 -0.00003 2.06933 R40 2.06939 -0.00005 -0.00003 0.00006 0.00003 2.06942 R41 2.89186 0.00003 0.00024 0.00010 0.00035 2.89220 R42 2.06347 -0.00007 -0.00006 -0.00002 -0.00009 2.06338 R43 2.06378 0.00000 -0.00035 0.00039 0.00003 2.06382 R44 2.91120 -0.00001 -0.00026 -0.00031 -0.00057 2.91063 R45 2.06489 -0.00001 -0.00017 0.00048 0.00031 2.06520 R46 2.06888 -0.00002 0.00026 0.00005 0.00030 2.06919 R47 2.89370 0.00004 -0.00002 -0.00009 -0.00012 2.89358 R48 2.07447 -0.00005 -0.00001 0.00007 0.00006 2.07453 R49 2.07423 -0.00006 -0.00003 0.00004 0.00002 2.07425 R50 2.06568 -0.00007 -0.00009 0.00007 -0.00002 2.06567 R51 2.06946 -0.00006 -0.00002 0.00005 0.00002 2.06948 R52 2.06941 -0.00006 -0.00003 0.00004 0.00001 2.06942 A1 1.89674 0.00005 0.00193 0.00099 0.00293 1.89968 A2 1.87320 -0.00006 -0.00090 0.00047 -0.00041 1.87279 A3 1.95188 0.00000 0.00033 -0.00111 -0.00077 1.95111 A4 1.88524 0.00018 -0.00166 0.00198 0.00030 1.88554 A5 1.95868 -0.00010 -0.00076 -0.00055 -0.00137 1.95731 A6 1.89504 -0.00007 0.00104 -0.00164 -0.00064 1.89440 A7 2.07188 -0.00009 0.00216 -0.00168 0.00048 2.07235 A8 1.83033 0.00003 0.00009 0.00098 0.00107 1.83140 A9 1.84592 0.00004 -0.00121 0.00060 -0.00061 1.84531 A10 1.91830 0.00002 -0.00062 0.00015 -0.00047 1.91783 A11 1.90770 0.00003 -0.00069 0.00025 -0.00045 1.90724 A12 1.88014 -0.00003 0.00018 -0.00019 -0.00001 1.88013 A13 1.91377 0.00009 -0.00063 0.00099 0.00036 1.91414 A14 1.94896 -0.00001 0.00132 -0.00037 0.00095 1.94991 A15 1.93005 -0.00003 -0.00059 -0.00040 -0.00099 1.92906 A16 1.89825 -0.00004 -0.00003 -0.00025 -0.00029 1.89796 A17 1.89587 0.00000 -0.00014 0.00046 0.00032 1.89619 A18 1.87569 0.00000 0.00005 -0.00042 -0.00037 1.87532 A19 1.96022 0.00005 -0.00023 0.00028 0.00004 1.96027 A20 1.90931 -0.00001 0.00029 0.00003 0.00032 1.90963 A21 1.90823 -0.00004 -0.00018 -0.00060 -0.00078 1.90745 A22 1.91249 -0.00001 -0.00012 0.00013 0.00000 1.91250 A23 1.91377 0.00001 0.00015 0.00019 0.00034 1.91411 A24 1.85694 0.00000 0.00011 -0.00004 0.00008 1.85702 A25 1.93207 0.00004 0.00003 0.00040 0.00043 1.93250 A26 1.94352 0.00001 0.00009 -0.00011 -0.00002 1.94350 A27 1.94389 -0.00001 0.00009 -0.00026 -0.00017 1.94372 A28 1.87932 -0.00002 -0.00002 -0.00005 -0.00008 1.87924 A29 1.87906 -0.00002 -0.00003 0.00003 -0.00001 1.87905 A30 1.88325 -0.00001 -0.00017 0.00000 -0.00017 1.88308 A31 2.03791 0.00023 -0.00106 0.00008 -0.00098 2.03693 A32 1.84094 -0.00004 -0.00027 0.00063 0.00036 1.84129 A33 1.85362 -0.00009 0.00103 -0.00097 0.00005 1.85367 A34 1.92233 -0.00001 -0.00002 0.00160 0.00157 1.92389 A35 1.92284 -0.00012 0.00006 -0.00125 -0.00119 1.92165 A36 1.87828 0.00003 0.00039 -0.00011 0.00028 1.87857 A37 1.92323 0.00006 0.00054 0.00022 0.00077 1.92399 A38 1.93301 0.00005 -0.00134 0.00097 -0.00037 1.93264 A39 1.93924 -0.00007 0.00029 -0.00136 -0.00107 1.93817 A40 1.89618 -0.00007 0.00083 -0.00019 0.00065 1.89683 A41 1.90382 0.00000 -0.00024 0.00004 -0.00020 1.90362 A42 1.86693 0.00002 -0.00008 0.00032 0.00025 1.86718 A43 1.96172 0.00008 -0.00010 0.00036 0.00026 1.96199 A44 1.90815 -0.00003 -0.00033 -0.00018 -0.00051 1.90764 A45 1.90787 -0.00003 0.00048 -0.00006 0.00042 1.90830 A46 1.91476 -0.00002 0.00014 -0.00006 0.00009 1.91485 A47 1.91246 -0.00002 -0.00008 0.00002 -0.00005 1.91241 A48 1.85585 0.00001 -0.00011 -0.00012 -0.00024 1.85561 A49 1.93246 0.00005 0.00004 0.00038 0.00042 1.93288 A50 1.94352 0.00000 0.00006 -0.00020 -0.00013 1.94339 A51 1.94384 0.00001 0.00013 -0.00010 0.00003 1.94388 A52 1.87910 -0.00002 0.00000 -0.00002 -0.00001 1.87909 A53 1.87945 -0.00003 -0.00005 -0.00008 -0.00013 1.87933 A54 1.88272 -0.00001 -0.00020 0.00000 -0.00020 1.88252 A55 2.05064 -0.00044 0.00198 -0.00323 -0.00128 2.04936 A56 1.84277 0.00019 -0.00112 0.00078 -0.00038 1.84239 A57 1.84404 0.00010 0.00018 -0.00037 -0.00020 1.84384 A58 1.92803 0.00006 -0.00089 -0.00015 -0.00106 1.92698 A59 1.90810 0.00016 -0.00009 0.00218 0.00209 1.91019 A60 1.88209 -0.00005 -0.00008 0.00104 0.00097 1.88307 A61 1.91696 0.00006 -0.00032 0.00063 0.00031 1.91727 A62 1.94656 -0.00013 -0.00116 -0.00230 -0.00346 1.94310 A63 1.93413 0.00004 0.00092 0.00126 0.00218 1.93630 A64 1.89370 0.00006 -0.00010 0.00028 0.00017 1.89388 A65 1.89912 -0.00003 -0.00010 0.00013 0.00002 1.89915 A66 1.87197 0.00001 0.00078 0.00002 0.00081 1.87277 A67 1.96016 0.00006 -0.00030 0.00058 0.00028 1.96044 A68 1.90948 -0.00005 0.00027 -0.00082 -0.00054 1.90893 A69 1.90786 0.00001 0.00002 0.00036 0.00038 1.90824 A70 1.91333 0.00001 0.00020 0.00006 0.00025 1.91358 A71 1.91311 -0.00003 -0.00015 -0.00020 -0.00035 1.91277 A72 1.85703 0.00000 -0.00003 -0.00001 -0.00004 1.85699 A73 1.93193 0.00004 0.00001 0.00047 0.00048 1.93241 A74 1.94377 0.00000 0.00015 -0.00023 -0.00008 1.94370 A75 1.94367 0.00000 0.00007 -0.00018 -0.00011 1.94356 A76 1.87909 -0.00002 -0.00007 -0.00004 -0.00011 1.87899 A77 1.87949 -0.00002 0.00001 -0.00007 -0.00006 1.87943 A78 1.88315 0.00000 -0.00018 0.00004 -0.00014 1.88301 A79 2.06499 -0.00035 0.00041 -0.00142 -0.00101 2.06398 A80 1.84127 0.00015 0.00037 0.00076 0.00113 1.84240 A81 1.84742 0.00006 0.00038 0.00025 0.00062 1.84804 A82 1.92495 0.00008 -0.00031 -0.00001 -0.00032 1.92462 A83 1.90170 0.00014 -0.00113 0.00071 -0.00042 1.90128 A84 1.87383 -0.00007 0.00037 -0.00022 0.00014 1.87397 A85 1.91542 -0.00005 0.00053 -0.00021 0.00032 1.91574 A86 1.94978 0.00001 0.00010 -0.00028 -0.00018 1.94960 A87 1.93020 -0.00001 -0.00076 -0.00020 -0.00096 1.92924 A88 1.90299 0.00002 0.00016 -0.00004 0.00012 1.90311 A89 1.89700 0.00004 0.00004 0.00033 0.00036 1.89736 A90 1.86711 -0.00001 -0.00007 0.00044 0.00036 1.86747 A91 1.96050 0.00000 0.00006 -0.00002 0.00004 1.96055 A92 1.90986 0.00001 0.00016 0.00010 0.00026 1.91012 A93 1.90870 0.00000 -0.00020 -0.00005 -0.00025 1.90845 A94 1.91233 0.00000 -0.00003 0.00000 -0.00003 1.91231 A95 1.91345 0.00001 0.00004 0.00006 0.00010 1.91355 A96 1.85605 -0.00001 -0.00004 -0.00009 -0.00013 1.85592 A97 1.93253 0.00001 0.00013 0.00001 0.00015 1.93267 A98 1.94375 0.00001 0.00008 -0.00003 0.00005 1.94380 A99 1.94367 0.00001 0.00006 -0.00007 -0.00001 1.94366 A100 1.87931 -0.00001 -0.00006 -0.00001 -0.00007 1.87925 A101 1.87914 -0.00001 -0.00003 0.00003 0.00000 1.87914 A102 1.88269 -0.00001 -0.00020 0.00006 -0.00014 1.88255 D1 1.07511 -0.00015 -0.01174 -0.01147 -0.02322 1.05189 D2 -1.07467 -0.00014 -0.01246 -0.01135 -0.02381 -1.09847 D3 -3.05943 -0.00014 -0.01220 -0.01180 -0.02400 -3.08343 D4 3.10981 0.00006 -0.01318 -0.00838 -0.02157 3.08824 D5 0.96004 0.00006 -0.01390 -0.00825 -0.02215 0.93788 D6 -1.02472 0.00007 -0.01364 -0.00871 -0.02235 -1.04707 D7 -1.09676 -0.00006 -0.01233 -0.01073 -0.02305 -1.11982 D8 3.03665 -0.00006 -0.01305 -0.01060 -0.02364 3.01301 D9 1.05189 -0.00005 -0.01279 -0.01106 -0.02383 1.02805 D10 2.99027 0.00010 0.00248 0.00316 0.00564 2.99591 D11 0.84926 0.00000 0.00342 0.00054 0.00396 0.85322 D12 -1.14127 0.00002 0.00265 0.00081 0.00346 -1.13781 D13 0.96331 0.00005 0.00339 0.00101 0.00441 0.96772 D14 -1.17770 -0.00005 0.00434 -0.00160 0.00274 -1.17496 D15 3.11495 -0.00003 0.00357 -0.00134 0.00223 3.11719 D16 -1.12507 0.00007 0.00376 0.00208 0.00584 -1.11924 D17 3.01710 -0.00003 0.00470 -0.00053 0.00416 3.02126 D18 1.02656 0.00000 0.00393 -0.00027 0.00366 1.03023 D19 1.07082 -0.00015 -0.01303 -0.01217 -0.02520 1.04563 D20 -1.08759 -0.00008 -0.01222 -0.01041 -0.02263 -1.11022 D21 -3.07908 -0.00015 -0.01173 -0.01175 -0.02347 -3.10255 D22 3.11308 -0.00003 -0.01207 -0.00974 -0.02182 3.09126 D23 0.95466 0.00004 -0.01126 -0.00798 -0.01925 0.93541 D24 -1.03682 -0.00003 -0.01077 -0.00932 -0.02010 -1.05692 D25 -1.04200 -0.00008 -0.01350 -0.01019 -0.02368 -1.06567 D26 3.08277 -0.00001 -0.01270 -0.00843 -0.02111 3.06166 D27 1.09129 -0.00008 -0.01221 -0.00977 -0.02195 1.06933 D28 1.49916 0.00004 -0.00359 0.00105 -0.00253 1.49662 D29 -0.66383 0.00005 -0.00377 0.00143 -0.00234 -0.66617 D30 -2.64683 0.00004 -0.00450 0.00124 -0.00326 -2.65008 D31 -0.63773 0.00005 -0.00577 0.00098 -0.00479 -0.64252 D32 -2.80072 0.00006 -0.00595 0.00135 -0.00460 -2.80531 D33 1.49947 0.00004 -0.00668 0.00117 -0.00551 1.49395 D34 -2.72039 -0.00008 -0.00383 -0.00007 -0.00390 -2.72429 D35 1.39981 -0.00006 -0.00401 0.00030 -0.00371 1.39610 D36 -0.58319 -0.00008 -0.00474 0.00012 -0.00463 -0.58782 D37 -3.04075 0.00002 0.01095 0.00080 0.01174 -3.02901 D38 -0.93552 0.00002 0.01135 0.00090 0.01224 -0.92328 D39 1.15224 -0.00001 0.01189 -0.00015 0.01174 1.16398 D40 -0.93525 0.00002 0.01215 0.00100 0.01315 -0.92209 D41 1.16998 0.00002 0.01255 0.00111 0.01366 1.18363 D42 -3.02544 -0.00001 0.01309 0.00006 0.01315 -3.01229 D43 1.12476 0.00001 0.01159 0.00101 0.01260 1.13736 D44 -3.05320 0.00001 0.01198 0.00112 0.01310 -3.04010 D45 -0.96544 -0.00002 0.01253 0.00007 0.01260 -0.95284 D46 -3.11867 0.00002 0.00469 0.00400 0.00869 -3.10998 D47 -0.99106 0.00003 0.00458 0.00437 0.00895 -0.98212 D48 1.03604 0.00000 0.00478 0.00400 0.00878 1.04482 D49 1.02880 0.00000 0.00347 0.00400 0.00747 1.03627 D50 -3.12677 0.00001 0.00336 0.00437 0.00773 -3.11905 D51 -1.09966 -0.00001 0.00356 0.00400 0.00756 -1.09210 D52 -1.00769 0.00003 0.00350 0.00439 0.00789 -0.99980 D53 1.11992 0.00004 0.00339 0.00476 0.00815 1.12807 D54 -3.13615 0.00001 0.00359 0.00439 0.00798 -3.12817 D55 -3.14019 0.00001 0.00048 0.00101 0.00148 -3.13871 D56 -1.05009 0.00002 0.00053 0.00113 0.00166 -1.04842 D57 1.05298 0.00001 0.00044 0.00088 0.00132 1.05429 D58 1.01720 0.00000 0.00035 0.00069 0.00105 1.01825 D59 3.10730 0.00000 0.00041 0.00082 0.00122 3.10853 D60 -1.07282 0.00000 0.00031 0.00057 0.00088 -1.07194 D61 -1.01488 0.00000 0.00020 0.00056 0.00076 -1.01412 D62 1.07522 0.00000 0.00025 0.00068 0.00094 1.07616 D63 -3.10490 0.00000 0.00016 0.00043 0.00059 -3.10431 D64 2.97292 -0.00006 -0.00810 -0.00181 -0.00990 2.96301 D65 -1.21171 -0.00007 -0.00756 -0.00127 -0.00883 -1.22054 D66 0.86068 -0.00005 -0.00834 -0.00111 -0.00945 0.85123 D67 -1.21203 0.00004 -0.00925 0.00037 -0.00888 -1.22091 D68 0.88653 0.00003 -0.00871 0.00091 -0.00781 0.87873 D69 2.95892 0.00005 -0.00949 0.00107 -0.00843 2.95049 D70 0.85734 -0.00001 -0.00874 0.00045 -0.00829 0.84904 D71 2.95590 -0.00002 -0.00821 0.00099 -0.00722 2.94868 D72 -1.25490 -0.00001 -0.00899 0.00115 -0.00784 -1.26274 D73 3.10142 0.00003 -0.00515 -0.00174 -0.00689 3.09453 D74 -1.05109 0.00004 -0.00527 -0.00169 -0.00696 -1.05805 D75 0.97386 0.00001 -0.00532 -0.00197 -0.00730 0.96656 D76 0.98079 -0.00003 -0.00436 -0.00296 -0.00732 0.97347 D77 3.11147 -0.00002 -0.00448 -0.00291 -0.00739 3.10408 D78 -1.14677 -0.00005 -0.00454 -0.00319 -0.00773 -1.15450 D79 -1.04849 -0.00002 -0.00460 -0.00326 -0.00786 -1.05636 D80 1.08218 -0.00001 -0.00472 -0.00321 -0.00793 1.07425 D81 3.10713 -0.00003 -0.00478 -0.00350 -0.00827 3.09886 D82 3.13890 -0.00001 -0.00106 -0.00114 -0.00220 3.13669 D83 -1.05420 0.00000 -0.00099 -0.00103 -0.00202 -1.05623 D84 1.04815 -0.00001 -0.00111 -0.00124 -0.00235 1.04580 D85 1.01197 -0.00001 -0.00067 -0.00112 -0.00179 1.01018 D86 3.10205 -0.00001 -0.00060 -0.00101 -0.00161 3.10044 D87 -1.07878 -0.00001 -0.00072 -0.00121 -0.00194 -1.08071 D88 -1.01934 0.00000 -0.00057 -0.00095 -0.00152 -1.02086 D89 1.07075 0.00001 -0.00050 -0.00084 -0.00134 1.06940 D90 -3.11009 0.00000 -0.00062 -0.00105 -0.00167 -3.11175 D91 3.09542 -0.00008 -0.01578 -0.01501 -0.03080 3.06461 D92 -1.08767 -0.00005 -0.01688 -0.01573 -0.03262 -1.12029 D93 0.99655 -0.00010 -0.01604 -0.01638 -0.03243 0.96411 D94 -1.07307 -0.00010 -0.01665 -0.01651 -0.03315 -1.10622 D95 1.02703 -0.00007 -0.01775 -0.01723 -0.03497 0.99207 D96 3.11124 -0.00012 -0.01691 -0.01788 -0.03478 3.07647 D97 0.99538 -0.00003 -0.01733 -0.01398 -0.03131 0.96406 D98 3.09548 0.00000 -0.01843 -0.01470 -0.03313 3.06235 D99 -1.10350 -0.00005 -0.01758 -0.01535 -0.03294 -1.13644 D100 -3.14075 -0.00008 -0.00354 -0.00777 -0.01131 3.13112 D101 -1.01201 -0.00006 -0.00330 -0.00789 -0.01119 -1.02319 D102 1.01510 -0.00008 -0.00316 -0.00816 -0.01132 1.00378 D103 1.01058 0.00001 -0.00185 -0.00550 -0.00736 1.00322 D104 3.13933 0.00002 -0.00161 -0.00562 -0.00723 3.13209 D105 -1.11675 0.00001 -0.00148 -0.00589 -0.00737 -1.12412 D106 -1.02077 -0.00001 -0.00267 -0.00576 -0.00843 -1.02919 D107 1.10797 0.00000 -0.00243 -0.00587 -0.00830 1.09968 D108 3.13508 -0.00002 -0.00229 -0.00614 -0.00844 3.12664 D109 -3.14076 -0.00002 0.00028 -0.00100 -0.00072 -3.14148 D110 -1.05087 -0.00002 0.00030 -0.00088 -0.00058 -1.05146 D111 1.05209 -0.00002 0.00021 -0.00110 -0.00089 1.05120 D112 1.01587 0.00000 -0.00001 -0.00039 -0.00039 1.01548 D113 3.10576 0.00000 0.00001 -0.00027 -0.00026 3.10551 D114 -1.07446 0.00000 -0.00007 -0.00049 -0.00056 -1.07502 D115 -1.01642 0.00001 0.00000 -0.00029 -0.00029 -1.01671 D116 1.07347 0.00001 0.00001 -0.00017 -0.00016 1.07331 D117 -3.10675 0.00001 -0.00007 -0.00040 -0.00046 -3.10721 D118 -3.07095 -0.00001 0.00346 0.00182 0.00528 -3.06567 D119 -0.95810 -0.00001 0.00409 0.00143 0.00552 -0.95257 D120 1.11949 -0.00002 0.00355 0.00167 0.00522 1.12472 D121 -0.95002 0.00000 0.00401 0.00176 0.00577 -0.94425 D122 1.16283 0.00000 0.00464 0.00138 0.00602 1.16885 D123 -3.04277 -0.00002 0.00410 0.00161 0.00572 -3.03705 D124 1.10263 0.00005 0.00360 0.00191 0.00551 1.10814 D125 -3.06770 0.00004 0.00423 0.00153 0.00576 -3.06194 D126 -0.99011 0.00003 0.00370 0.00176 0.00546 -0.98465 D127 -3.11120 0.00001 0.00384 0.00196 0.00580 -3.10539 D128 -0.98322 0.00001 0.00396 0.00201 0.00598 -0.97724 D129 1.04340 0.00001 0.00389 0.00193 0.00582 1.04923 D130 1.03117 0.00002 0.00327 0.00247 0.00575 1.03692 D131 -3.12404 0.00002 0.00340 0.00252 0.00592 -3.11811 D132 -1.09742 0.00001 0.00333 0.00244 0.00577 -1.09165 D133 -0.99832 0.00000 0.00325 0.00179 0.00505 -0.99327 D134 1.12966 0.00000 0.00337 0.00185 0.00522 1.13489 D135 -3.12690 -0.00001 0.00330 0.00177 0.00507 -3.12184 D136 -3.14006 0.00001 0.00060 0.00079 0.00139 -3.13867 D137 -1.04951 0.00000 0.00067 0.00078 0.00144 -1.04807 D138 1.05285 0.00001 0.00051 0.00079 0.00130 1.05414 D139 1.01655 0.00000 0.00037 0.00068 0.00105 1.01760 D140 3.10710 0.00000 0.00043 0.00067 0.00110 3.10820 D141 -1.07373 0.00000 0.00028 0.00068 0.00095 -1.07277 D142 -1.01418 0.00001 0.00041 0.00076 0.00117 -1.01301 D143 1.07637 0.00000 0.00048 0.00074 0.00122 1.07759 D144 -3.10446 0.00001 0.00032 0.00075 0.00107 -3.10338 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.126396 0.001800 NO RMS Displacement 0.021887 0.001200 NO Predicted change in Energy=-2.799969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.360132 -0.018246 -0.264618 2 6 0 -0.431478 -1.472972 -0.749210 3 6 0 0.859412 -2.287478 -0.821315 4 1 0 -0.892474 -1.417812 -1.739872 5 1 0 -1.135303 -1.972213 -0.082972 6 6 0 0.576262 -3.651131 -1.481145 7 1 0 1.632779 -1.770859 -1.399065 8 1 0 1.260271 -2.460857 0.182046 9 6 0 1.823727 -4.536732 -1.544112 10 1 0 -0.214745 -4.169055 -0.923502 11 1 0 0.186289 -3.489660 -2.494312 12 1 0 1.594633 -5.494495 -2.018565 13 1 0 2.621685 -4.060946 -2.123915 14 1 0 2.214712 -4.746958 -0.543071 15 6 0 0.550811 0.772854 -1.207211 16 6 0 0.595255 2.289505 -1.008478 17 1 0 0.204985 0.533681 -2.216863 18 1 0 1.547845 0.350879 -1.091449 19 6 0 1.731406 2.903441 -1.846913 20 1 0 -0.351392 2.747967 -1.311708 21 1 0 0.750852 2.544020 0.046557 22 6 0 1.779356 4.429710 -1.736369 23 1 0 2.690806 2.478502 -1.524296 24 1 0 1.604152 2.614709 -2.898264 25 1 0 2.597301 4.835931 -2.337057 26 1 0 0.848696 4.884519 -2.091435 27 1 0 1.936158 4.750223 -0.700901 28 6 0 -1.778184 0.568786 -0.368852 29 6 0 -2.882910 -0.111129 0.440424 30 1 0 -2.023413 0.556155 -1.434901 31 1 0 -1.688948 1.609909 -0.058019 32 6 0 -4.198452 0.678215 0.296375 33 1 0 -3.053689 -1.136702 0.097953 34 1 0 -2.615953 -0.162212 1.501694 35 6 0 -5.350112 0.036381 1.075035 36 1 0 -4.045567 1.707505 0.645472 37 1 0 -4.466035 0.747803 -0.765820 38 1 0 -6.268837 0.616379 0.954782 39 1 0 -5.551185 -0.981032 0.723520 40 1 0 -5.127324 -0.015609 2.145964 41 6 0 0.100763 0.073729 1.199576 42 6 0 1.604056 0.090414 1.486326 43 1 0 -0.372239 -0.768282 1.709006 44 1 0 -0.345944 0.987767 1.596719 45 6 0 1.844276 0.076040 3.007649 46 1 0 2.110691 -0.767495 1.037268 47 1 0 2.065255 0.990354 1.066382 48 6 0 3.332339 0.143004 3.362348 49 1 0 1.317988 0.921981 3.468689 50 1 0 1.403278 -0.832883 3.436839 51 1 0 3.472847 0.128265 4.446282 52 1 0 3.880896 -0.707697 2.944398 53 1 0 3.792698 1.060117 2.979989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2877595 0.2647569 0.2076276 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1344.2375806347 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.002791 0.000703 0.011995 Ang= 1.41 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986488058 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000166402 -0.000145527 -0.000082784 2 6 -0.000304583 0.000134193 0.000098403 3 6 -0.000019306 0.000077072 0.000121495 4 1 0.000072596 -0.000010232 0.000055230 5 1 -0.000069112 -0.000065783 -0.000114037 6 6 0.000038880 0.000049030 0.000003133 7 1 -0.000057563 0.000048079 -0.000035402 8 1 -0.000012297 -0.000118210 -0.000085315 9 6 -0.000059192 -0.000049265 0.000049144 10 1 0.000008794 -0.000051553 -0.000024211 11 1 -0.000000133 0.000033504 0.000047903 12 1 0.000074493 -0.000010493 0.000005871 13 1 -0.000022509 0.000054845 0.000004540 14 1 -0.000024387 -0.000012924 -0.000046908 15 6 0.000026455 -0.000051112 -0.000045672 16 6 -0.000049703 0.000249861 -0.000057761 17 1 0.000021391 -0.000045602 0.000121111 18 1 0.000045814 0.000002251 0.000009840 19 6 -0.000076191 -0.000121764 -0.000000145 20 1 0.000046786 0.000034764 0.000057273 21 1 -0.000073885 -0.000100202 -0.000161463 22 6 0.000116552 -0.000032940 -0.000020476 23 1 -0.000000568 0.000004450 -0.000067824 24 1 0.000033691 0.000047211 0.000037793 25 1 -0.000008618 0.000067991 0.000003977 26 1 -0.000011971 -0.000031814 0.000049243 27 1 -0.000038516 -0.000031163 -0.000038251 28 6 0.000113409 -0.000179024 -0.000290060 29 6 -0.000040873 0.000029985 0.000015963 30 1 0.000141501 0.000057722 0.000025868 31 1 -0.000082825 -0.000030428 -0.000052438 32 6 0.000050421 0.000008327 -0.000082085 33 1 0.000050703 -0.000042129 0.000076407 34 1 -0.000042721 -0.000040072 0.000041206 35 6 -0.000043519 0.000080418 -0.000006894 36 1 -0.000047979 0.000008479 0.000012305 37 1 0.000053301 0.000006956 0.000047341 38 1 -0.000015578 -0.000048320 0.000067467 39 1 0.000051577 -0.000004799 -0.000007306 40 1 -0.000017034 -0.000013302 -0.000046979 41 6 0.000135944 0.000299256 0.000325705 42 6 -0.000093802 -0.000223355 -0.000116797 43 1 0.000071617 -0.000074421 0.000005339 44 1 -0.000086848 0.000098555 -0.000046920 45 6 0.000011683 0.000163301 0.000020915 46 1 0.000089763 0.000029299 -0.000023681 47 1 -0.000138344 0.000045922 0.000090182 48 6 0.000020624 -0.000076594 0.000092614 49 1 -0.000052024 -0.000025240 0.000020563 50 1 0.000057800 -0.000036104 -0.000017217 51 1 -0.000027673 -0.000037653 -0.000046458 52 1 0.000052452 0.000029346 -0.000013566 53 1 -0.000034895 0.000049208 0.000023818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325705 RMS 0.000084087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379745 RMS 0.000062932 Search for a local minimum. Step number 10 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.95D-05 DEPred=-2.80D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.6824D+00 4.6429D-01 Trust test= 1.05D+00 RLast= 1.55D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00177 0.00562 0.00577 0.00578 0.00581 Eigenvalues --- 0.00613 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00679 0.00687 0.00738 0.00761 0.00865 Eigenvalues --- 0.01160 0.03375 0.03538 0.03745 0.03754 Eigenvalues --- 0.03758 0.03762 0.03767 0.03925 0.03973 Eigenvalues --- 0.03992 0.04043 0.04170 0.04902 0.04959 Eigenvalues --- 0.04989 0.05020 0.05024 0.05025 0.05026 Eigenvalues --- 0.05042 0.05060 0.05083 0.05086 0.05137 Eigenvalues --- 0.05235 0.05663 0.05663 0.05664 0.05664 Eigenvalues --- 0.05743 0.05744 0.05746 0.05746 0.06512 Eigenvalues --- 0.06898 0.08005 0.08029 0.08056 0.08232 Eigenvalues --- 0.08420 0.08422 0.08425 0.08439 0.09119 Eigenvalues --- 0.09282 0.09489 0.09709 0.11745 0.11892 Eigenvalues --- 0.11947 0.11983 0.12226 0.12235 0.12238 Eigenvalues --- 0.12251 0.12705 0.12784 0.12941 0.13022 Eigenvalues --- 0.15809 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16022 0.16101 0.18948 0.21401 Eigenvalues --- 0.21837 0.21866 0.21892 0.21893 0.21900 Eigenvalues --- 0.21951 0.22023 0.23173 0.26722 0.28071 Eigenvalues --- 0.30193 0.30839 0.30927 0.30932 0.30964 Eigenvalues --- 0.31303 0.31333 0.31346 0.31349 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31370 0.31394 0.31416 0.31440 0.31513 Eigenvalues --- 0.31600 0.31649 0.31681 0.31683 0.31688 Eigenvalues --- 0.31719 0.31731 0.31777 0.31858 0.31873 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31877 0.31880 0.31883 Eigenvalues --- 0.31897 0.31904 0.31904 0.31904 0.32195 Eigenvalues --- 0.32772 0.32949 0.33771 0.35286 0.35691 Eigenvalues --- 0.37567 0.38837 0.51807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.91796542D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85798 0.25549 -0.08489 -0.00593 -0.02265 Iteration 1 RMS(Cart)= 0.00773686 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90068 0.00038 -0.00003 0.00060 0.00057 2.90125 R2 2.89328 0.00004 0.00007 -0.00001 0.00007 2.89335 R3 2.90695 0.00010 0.00011 0.00016 0.00027 2.90722 R4 2.90597 0.00035 0.00014 0.00061 0.00074 2.90671 R5 2.88765 0.00006 -0.00006 0.00033 0.00026 2.88791 R6 2.06748 -0.00007 0.00005 -0.00012 -0.00006 2.06741 R7 2.06014 -0.00007 0.00009 -0.00005 0.00003 2.06017 R8 2.91232 -0.00002 0.00000 -0.00012 -0.00012 2.91221 R9 2.06904 -0.00006 0.00007 -0.00018 -0.00010 2.06894 R10 2.06792 -0.00012 0.00007 -0.00030 -0.00023 2.06769 R11 2.89346 0.00004 -0.00005 0.00005 0.00001 2.89346 R12 2.07432 -0.00005 0.00005 -0.00010 -0.00005 2.07427 R13 2.07410 -0.00006 0.00005 -0.00010 -0.00005 2.07405 R14 2.06569 -0.00008 0.00004 -0.00013 -0.00009 2.06560 R15 2.06947 -0.00006 0.00004 -0.00010 -0.00005 2.06942 R16 2.06936 -0.00005 0.00004 -0.00009 -0.00004 2.06931 R17 2.89178 -0.00003 0.00003 -0.00006 -0.00003 2.89175 R18 2.06681 -0.00009 0.00005 -0.00016 -0.00011 2.06670 R19 2.05758 -0.00001 -0.00003 -0.00001 -0.00004 2.05754 R20 2.90964 0.00010 -0.00002 0.00013 0.00010 2.90975 R21 2.06861 -0.00003 0.00004 -0.00006 -0.00001 2.06859 R22 2.07189 -0.00020 0.00006 -0.00035 -0.00029 2.07160 R23 2.89321 0.00006 -0.00006 0.00013 0.00006 2.89327 R24 2.07449 -0.00006 0.00006 -0.00012 -0.00006 2.07443 R25 2.07431 -0.00007 0.00005 -0.00012 -0.00007 2.07425 R26 2.06567 -0.00007 0.00004 -0.00011 -0.00007 2.06559 R27 2.06927 -0.00006 0.00005 -0.00010 -0.00006 2.06922 R28 2.06967 -0.00006 0.00005 -0.00011 -0.00006 2.06961 R29 2.88926 -0.00001 0.00004 -0.00003 0.00001 2.88927 R30 2.06729 -0.00010 0.00001 -0.00019 -0.00017 2.06712 R31 2.06016 -0.00008 0.00003 -0.00017 -0.00014 2.06003 R32 2.91194 0.00004 -0.00006 0.00009 0.00003 2.91197 R33 2.06858 -0.00006 0.00009 -0.00007 0.00001 2.06859 R34 2.07024 0.00000 0.00004 -0.00001 0.00004 2.07028 R35 2.89355 0.00002 -0.00006 0.00005 -0.00001 2.89355 R36 2.07412 -0.00005 0.00005 -0.00010 -0.00005 2.07408 R37 2.07414 -0.00006 0.00005 -0.00011 -0.00005 2.07409 R38 2.06570 -0.00008 0.00004 -0.00014 -0.00010 2.06560 R39 2.06933 -0.00005 0.00004 -0.00009 -0.00005 2.06929 R40 2.06942 -0.00005 0.00004 -0.00008 -0.00004 2.06939 R41 2.89220 0.00006 0.00003 0.00022 0.00025 2.89245 R42 2.06338 -0.00010 0.00005 -0.00022 -0.00017 2.06321 R43 2.06382 -0.00003 -0.00002 0.00000 -0.00003 2.06379 R44 2.91063 0.00011 -0.00002 0.00016 0.00014 2.91077 R45 2.06520 -0.00010 0.00004 -0.00024 -0.00020 2.06500 R46 2.06919 -0.00014 0.00002 -0.00023 -0.00021 2.06898 R47 2.89358 0.00007 -0.00004 0.00011 0.00008 2.89366 R48 2.07453 -0.00006 0.00004 -0.00010 -0.00006 2.07447 R49 2.07425 -0.00007 0.00005 -0.00012 -0.00008 2.07417 R50 2.06567 -0.00007 0.00005 -0.00011 -0.00006 2.06560 R51 2.06948 -0.00006 0.00005 -0.00011 -0.00006 2.06942 R52 2.06942 -0.00006 0.00005 -0.00012 -0.00007 2.06935 A1 1.89968 0.00005 -0.00017 0.00113 0.00096 1.90064 A2 1.87279 0.00008 -0.00003 -0.00058 -0.00061 1.87218 A3 1.95111 -0.00014 -0.00023 0.00005 -0.00017 1.95094 A4 1.88554 -0.00017 -0.00016 -0.00069 -0.00085 1.88470 A5 1.95731 0.00015 0.00024 0.00064 0.00087 1.95818 A6 1.89440 0.00002 0.00034 -0.00065 -0.00032 1.89408 A7 2.07235 0.00012 -0.00006 0.00112 0.00106 2.07342 A8 1.83140 -0.00006 0.00014 -0.00051 -0.00037 1.83104 A9 1.84531 -0.00001 -0.00014 0.00015 0.00002 1.84532 A10 1.91783 -0.00002 0.00000 -0.00054 -0.00054 1.91729 A11 1.90724 -0.00003 -0.00005 0.00014 0.00009 1.90733 A12 1.88013 -0.00001 0.00013 -0.00051 -0.00037 1.87976 A13 1.91414 -0.00001 -0.00008 0.00002 -0.00006 1.91408 A14 1.94991 -0.00001 -0.00001 -0.00007 -0.00008 1.94983 A15 1.92906 0.00005 -0.00003 0.00042 0.00039 1.92945 A16 1.89796 0.00000 0.00008 -0.00024 -0.00016 1.89780 A17 1.89619 -0.00001 -0.00001 -0.00002 -0.00003 1.89616 A18 1.87532 -0.00001 0.00005 -0.00011 -0.00006 1.87526 A19 1.96027 0.00004 -0.00007 0.00019 0.00012 1.96038 A20 1.90963 -0.00001 0.00001 0.00010 0.00012 1.90975 A21 1.90745 -0.00001 0.00007 -0.00018 -0.00011 1.90734 A22 1.91250 -0.00001 -0.00002 0.00004 0.00002 1.91252 A23 1.91411 -0.00001 -0.00002 -0.00002 -0.00004 1.91407 A24 1.85702 0.00000 0.00004 -0.00015 -0.00012 1.85690 A25 1.93250 -0.00001 -0.00006 -0.00001 -0.00007 1.93243 A26 1.94350 0.00001 0.00000 0.00004 0.00004 1.94354 A27 1.94372 0.00001 0.00001 0.00000 0.00002 1.94374 A28 1.87924 -0.00001 0.00003 -0.00006 -0.00003 1.87921 A29 1.87905 0.00000 0.00002 -0.00002 0.00000 1.87905 A30 1.88308 0.00000 0.00000 0.00004 0.00004 1.88312 A31 2.03693 -0.00006 0.00010 -0.00025 -0.00015 2.03677 A32 1.84129 0.00002 -0.00015 -0.00031 -0.00046 1.84084 A33 1.85367 0.00005 0.00016 0.00058 0.00074 1.85441 A34 1.92389 -0.00005 -0.00028 -0.00020 -0.00048 1.92341 A35 1.92165 0.00006 0.00013 0.00027 0.00039 1.92204 A36 1.87857 -0.00002 0.00005 -0.00007 -0.00002 1.87855 A37 1.92399 -0.00006 -0.00005 -0.00015 -0.00020 1.92379 A38 1.93264 0.00004 -0.00011 0.00034 0.00023 1.93288 A39 1.93817 0.00004 0.00012 -0.00010 0.00001 1.93818 A40 1.89683 0.00000 0.00004 0.00001 0.00005 1.89687 A41 1.90362 0.00002 0.00001 0.00013 0.00014 1.90376 A42 1.86718 -0.00004 0.00000 -0.00023 -0.00023 1.86695 A43 1.96199 0.00004 -0.00009 0.00017 0.00008 1.96207 A44 1.90764 0.00000 0.00003 0.00005 0.00008 1.90772 A45 1.90830 -0.00003 0.00004 -0.00014 -0.00010 1.90820 A46 1.91485 -0.00002 0.00000 -0.00002 -0.00002 1.91482 A47 1.91241 0.00000 -0.00001 0.00002 0.00001 1.91242 A48 1.85561 0.00000 0.00004 -0.00009 -0.00005 1.85556 A49 1.93288 0.00000 -0.00007 0.00002 -0.00005 1.93283 A50 1.94339 0.00001 0.00001 -0.00001 0.00000 1.94339 A51 1.94388 0.00000 0.00000 0.00000 0.00001 1.94388 A52 1.87909 -0.00001 0.00003 -0.00002 0.00001 1.87909 A53 1.87933 0.00000 0.00003 -0.00004 -0.00001 1.87932 A54 1.88252 0.00000 0.00000 0.00004 0.00004 1.88256 A55 2.04936 -0.00038 0.00049 -0.00201 -0.00151 2.04784 A56 1.84239 0.00019 -0.00016 0.00081 0.00065 1.84304 A57 1.84384 0.00009 0.00012 0.00023 0.00035 1.84419 A58 1.92698 0.00008 -0.00016 0.00008 -0.00008 1.92690 A59 1.91019 0.00013 -0.00022 0.00114 0.00091 1.91110 A60 1.88307 -0.00010 -0.00010 -0.00017 -0.00026 1.88280 A61 1.91727 0.00006 -0.00014 0.00037 0.00023 1.91750 A62 1.94310 -0.00007 0.00018 -0.00128 -0.00111 1.94200 A63 1.93630 -0.00002 -0.00002 0.00031 0.00029 1.93660 A64 1.89388 0.00005 -0.00001 0.00067 0.00066 1.89454 A65 1.89915 0.00000 -0.00005 0.00022 0.00017 1.89932 A66 1.87277 -0.00001 0.00004 -0.00027 -0.00023 1.87254 A67 1.96044 0.00001 -0.00011 0.00010 -0.00001 1.96043 A68 1.90893 -0.00002 0.00010 -0.00030 -0.00020 1.90873 A69 1.90824 0.00001 -0.00001 0.00019 0.00018 1.90842 A70 1.91358 0.00001 -0.00001 0.00010 0.00010 1.91368 A71 1.91277 0.00000 0.00001 -0.00003 -0.00002 1.91274 A72 1.85699 -0.00001 0.00003 -0.00007 -0.00004 1.85695 A73 1.93241 -0.00003 -0.00006 -0.00010 -0.00017 1.93224 A74 1.94370 0.00001 0.00001 0.00001 0.00002 1.94372 A75 1.94356 0.00002 0.00001 0.00006 0.00006 1.94363 A76 1.87899 0.00001 0.00002 0.00003 0.00005 1.87904 A77 1.87943 0.00000 0.00003 -0.00005 -0.00002 1.87941 A78 1.88301 0.00000 -0.00001 0.00006 0.00005 1.88307 A79 2.06398 -0.00010 0.00046 -0.00020 0.00026 2.06425 A80 1.84240 0.00007 -0.00027 0.00036 0.00008 1.84248 A81 1.84804 -0.00003 0.00013 -0.00019 -0.00006 1.84798 A82 1.92462 -0.00005 -0.00032 -0.00021 -0.00053 1.92410 A83 1.90128 0.00015 -0.00009 0.00055 0.00047 1.90175 A84 1.87397 -0.00005 0.00008 -0.00035 -0.00027 1.87371 A85 1.91574 -0.00007 0.00005 -0.00026 -0.00021 1.91554 A86 1.94960 0.00001 -0.00005 0.00000 -0.00005 1.94955 A87 1.92924 0.00008 0.00005 0.00037 0.00043 1.92967 A88 1.90311 0.00003 -0.00003 -0.00007 -0.00010 1.90301 A89 1.89736 0.00001 -0.00008 0.00017 0.00009 1.89745 A90 1.86747 -0.00004 0.00005 -0.00020 -0.00016 1.86732 A91 1.96055 0.00001 -0.00002 0.00005 0.00004 1.96058 A92 1.91012 0.00000 -0.00002 0.00007 0.00005 1.91017 A93 1.90845 0.00000 0.00001 0.00001 0.00002 1.90847 A94 1.91231 0.00000 0.00000 -0.00003 -0.00004 1.91227 A95 1.91355 -0.00001 -0.00002 -0.00001 -0.00002 1.91353 A96 1.85592 0.00000 0.00004 -0.00009 -0.00005 1.85586 A97 1.93267 0.00000 -0.00001 -0.00002 -0.00003 1.93264 A98 1.94380 0.00000 -0.00001 0.00002 0.00001 1.94381 A99 1.94366 0.00001 -0.00001 0.00002 0.00001 1.94367 A100 1.87925 -0.00001 0.00002 -0.00004 -0.00002 1.87923 A101 1.87914 -0.00001 0.00002 -0.00002 -0.00001 1.87914 A102 1.88255 0.00000 -0.00001 0.00004 0.00004 1.88259 D1 1.05189 0.00009 0.00103 -0.00260 -0.00157 1.05032 D2 -1.09847 0.00009 0.00096 -0.00223 -0.00127 -1.09974 D3 -3.08343 0.00013 0.00081 -0.00151 -0.00070 -3.08413 D4 3.08824 -0.00004 0.00075 -0.00313 -0.00239 3.08585 D5 0.93788 -0.00004 0.00068 -0.00276 -0.00209 0.93580 D6 -1.04707 0.00000 0.00052 -0.00204 -0.00152 -1.04859 D7 -1.11982 -0.00005 0.00101 -0.00427 -0.00326 -1.12308 D8 3.01301 -0.00005 0.00094 -0.00390 -0.00296 3.01005 D9 1.02805 -0.00001 0.00078 -0.00318 -0.00239 1.02566 D10 2.99591 -0.00010 -0.00143 -0.00657 -0.00800 2.98791 D11 0.85322 -0.00002 -0.00102 -0.00590 -0.00692 0.84630 D12 -1.13781 -0.00003 -0.00108 -0.00593 -0.00701 -1.14482 D13 0.96772 -0.00014 -0.00123 -0.00611 -0.00734 0.96038 D14 -1.17496 -0.00005 -0.00081 -0.00544 -0.00626 -1.18122 D15 3.11719 -0.00006 -0.00087 -0.00548 -0.00635 3.11084 D16 -1.11924 -0.00014 -0.00168 -0.00524 -0.00692 -1.12616 D17 3.02126 -0.00006 -0.00126 -0.00457 -0.00584 3.01542 D18 1.03023 -0.00007 -0.00132 -0.00460 -0.00593 1.02430 D19 1.04563 -0.00005 0.00252 -0.00638 -0.00386 1.04177 D20 -1.11022 -0.00005 0.00253 -0.00578 -0.00325 -1.11347 D21 -3.10255 -0.00006 0.00265 -0.00604 -0.00339 -3.10594 D22 3.09126 -0.00003 0.00223 -0.00571 -0.00348 3.08777 D23 0.93541 -0.00003 0.00224 -0.00511 -0.00288 0.93253 D24 -1.05692 -0.00004 0.00236 -0.00537 -0.00301 -1.05993 D25 -1.06567 0.00006 0.00261 -0.00574 -0.00312 -1.06880 D26 3.06166 0.00006 0.00262 -0.00514 -0.00252 3.05915 D27 1.06933 0.00005 0.00274 -0.00540 -0.00265 1.06668 D28 1.49662 -0.00006 -0.00069 0.00174 0.00105 1.49768 D29 -0.66617 0.00001 -0.00036 0.00186 0.00151 -0.66466 D30 -2.65008 0.00005 -0.00039 0.00218 0.00180 -2.64829 D31 -0.64252 -0.00013 -0.00048 -0.00024 -0.00072 -0.64324 D32 -2.80531 -0.00006 -0.00014 -0.00013 -0.00027 -2.80558 D33 1.49395 -0.00003 -0.00017 0.00020 0.00002 1.49398 D34 -2.72429 -0.00003 -0.00064 0.00065 0.00001 -2.72429 D35 1.39610 0.00004 -0.00031 0.00076 0.00046 1.39656 D36 -0.58782 0.00008 -0.00034 0.00109 0.00075 -0.58707 D37 -3.02901 -0.00001 -0.00040 -0.00073 -0.00113 -3.03014 D38 -0.92328 -0.00002 -0.00036 -0.00107 -0.00143 -0.92471 D39 1.16398 -0.00001 -0.00033 -0.00097 -0.00130 1.16268 D40 -0.92209 -0.00002 -0.00026 -0.00104 -0.00130 -0.92339 D41 1.18363 -0.00003 -0.00022 -0.00138 -0.00160 1.18204 D42 -3.01229 -0.00002 -0.00019 -0.00128 -0.00147 -3.01376 D43 1.13736 -0.00006 -0.00013 -0.00189 -0.00202 1.13534 D44 -3.04010 -0.00007 -0.00009 -0.00223 -0.00232 -3.04241 D45 -0.95284 -0.00006 -0.00006 -0.00213 -0.00219 -0.95503 D46 -3.10998 -0.00002 -0.00037 0.00131 0.00094 -3.10905 D47 -0.98212 -0.00001 -0.00044 0.00156 0.00112 -0.98099 D48 1.04482 -0.00002 -0.00035 0.00133 0.00099 1.04581 D49 1.03627 0.00000 -0.00036 0.00154 0.00118 1.03745 D50 -3.11905 0.00001 -0.00043 0.00179 0.00137 -3.11768 D51 -1.09210 -0.00001 -0.00033 0.00157 0.00123 -1.09087 D52 -0.99980 0.00002 -0.00046 0.00181 0.00136 -0.99844 D53 1.12807 0.00003 -0.00052 0.00207 0.00154 1.12962 D54 -3.12817 0.00002 -0.00043 0.00184 0.00141 -3.12676 D55 -3.13871 0.00001 -0.00011 0.00075 0.00065 -3.13806 D56 -1.04842 0.00000 -0.00011 0.00070 0.00059 -1.04783 D57 1.05429 0.00001 -0.00010 0.00079 0.00068 1.05498 D58 1.01825 -0.00001 -0.00006 0.00047 0.00041 1.01865 D59 3.10853 -0.00001 -0.00006 0.00042 0.00035 3.10888 D60 -1.07194 0.00000 -0.00005 0.00050 0.00044 -1.07150 D61 -1.01412 0.00001 -0.00008 0.00064 0.00056 -1.01357 D62 1.07616 0.00001 -0.00009 0.00059 0.00050 1.07666 D63 -3.10431 0.00002 -0.00008 0.00067 0.00059 -3.10372 D64 2.96301 0.00008 0.00064 0.00313 0.00377 2.96678 D65 -1.22054 0.00007 0.00059 0.00326 0.00385 -1.21669 D66 0.85123 0.00007 0.00059 0.00313 0.00372 0.85495 D67 -1.22091 0.00003 0.00029 0.00237 0.00266 -1.21825 D68 0.87873 0.00002 0.00024 0.00251 0.00274 0.88147 D69 2.95049 0.00002 0.00023 0.00238 0.00261 2.95311 D70 0.84904 0.00001 0.00025 0.00232 0.00258 0.85162 D71 2.94868 0.00000 0.00020 0.00245 0.00266 2.95134 D72 -1.26274 0.00000 0.00020 0.00232 0.00253 -1.26021 D73 3.09453 0.00000 0.00014 -0.00021 -0.00007 3.09446 D74 -1.05805 0.00001 0.00011 -0.00009 0.00002 -1.05803 D75 0.96656 0.00000 0.00019 -0.00025 -0.00006 0.96650 D76 0.97347 -0.00001 0.00028 -0.00054 -0.00026 0.97321 D77 3.10408 0.00000 0.00024 -0.00042 -0.00018 3.10390 D78 -1.15450 -0.00002 0.00033 -0.00059 -0.00026 -1.15476 D79 -1.05636 0.00003 0.00026 -0.00035 -0.00009 -1.05644 D80 1.07425 0.00003 0.00022 -0.00023 -0.00001 1.07424 D81 3.09886 0.00002 0.00031 -0.00039 -0.00008 3.09878 D82 3.13669 0.00001 0.00011 -0.00052 -0.00041 3.13628 D83 -1.05623 0.00000 0.00011 -0.00054 -0.00043 -1.05666 D84 1.04580 0.00001 0.00012 -0.00048 -0.00037 1.04543 D85 1.01018 -0.00001 0.00013 -0.00068 -0.00055 1.00963 D86 3.10044 -0.00001 0.00013 -0.00070 -0.00057 3.09987 D87 -1.08071 -0.00001 0.00014 -0.00064 -0.00051 -1.08122 D88 -1.02086 0.00000 0.00009 -0.00057 -0.00048 -1.02134 D89 1.06940 -0.00001 0.00009 -0.00059 -0.00050 1.06890 D90 -3.11175 0.00000 0.00010 -0.00053 -0.00044 -3.11219 D91 3.06461 -0.00005 0.00147 -0.00705 -0.00558 3.05903 D92 -1.12029 0.00000 0.00148 -0.00679 -0.00531 -1.12560 D93 0.96411 -0.00008 0.00164 -0.00778 -0.00614 0.95798 D94 -1.10622 -0.00001 0.00149 -0.00739 -0.00590 -1.11212 D95 0.99207 0.00004 0.00150 -0.00713 -0.00563 0.98643 D96 3.07647 -0.00004 0.00166 -0.00812 -0.00646 3.07001 D97 0.96406 -0.00001 0.00114 -0.00685 -0.00571 0.95835 D98 3.06235 0.00005 0.00115 -0.00659 -0.00544 3.05691 D99 -1.13644 -0.00003 0.00131 -0.00757 -0.00626 -1.14270 D100 3.13112 -0.00003 0.00074 -0.00480 -0.00406 3.12706 D101 -1.02319 -0.00002 0.00072 -0.00481 -0.00408 -1.02728 D102 1.00378 -0.00003 0.00081 -0.00495 -0.00415 0.99963 D103 1.00322 -0.00001 0.00061 -0.00387 -0.00326 0.99996 D104 3.13209 0.00000 0.00060 -0.00389 -0.00329 3.12881 D105 -1.12412 -0.00001 0.00068 -0.00403 -0.00335 -1.12747 D106 -1.02919 -0.00002 0.00059 -0.00404 -0.00345 -1.03264 D107 1.09968 -0.00001 0.00058 -0.00405 -0.00347 1.09620 D108 3.12664 -0.00002 0.00066 -0.00419 -0.00353 3.12311 D109 -3.14148 -0.00001 0.00012 -0.00076 -0.00064 3.14106 D110 -1.05146 -0.00002 0.00011 -0.00079 -0.00067 -1.05213 D111 1.05120 0.00000 0.00012 -0.00067 -0.00055 1.05066 D112 1.01548 0.00000 0.00007 -0.00052 -0.00045 1.01503 D113 3.10551 -0.00001 0.00007 -0.00055 -0.00048 3.10503 D114 -1.07502 0.00001 0.00007 -0.00043 -0.00035 -1.07537 D115 -1.01671 0.00000 0.00003 -0.00047 -0.00044 -1.01715 D116 1.07331 0.00000 0.00003 -0.00050 -0.00047 1.07284 D117 -3.10721 0.00001 0.00004 -0.00038 -0.00035 -3.10756 D118 -3.06567 0.00001 -0.00006 0.00032 0.00026 -3.06541 D119 -0.95257 0.00000 -0.00009 0.00005 -0.00003 -0.95261 D120 1.12472 0.00000 -0.00002 0.00005 0.00002 1.12474 D121 -0.94425 -0.00001 -0.00036 0.00048 0.00012 -0.94413 D122 1.16885 -0.00002 -0.00039 0.00021 -0.00018 1.16867 D123 -3.03705 -0.00002 -0.00032 0.00020 -0.00012 -3.03717 D124 1.10814 0.00000 -0.00049 0.00026 -0.00023 1.10791 D125 -3.06194 -0.00002 -0.00052 -0.00001 -0.00053 -3.06247 D126 -0.98465 -0.00001 -0.00046 -0.00001 -0.00047 -0.98513 D127 -3.10539 -0.00003 -0.00025 0.00034 0.00009 -3.10530 D128 -0.97724 -0.00003 -0.00027 0.00038 0.00010 -0.97714 D129 1.04923 -0.00003 -0.00023 0.00031 0.00008 1.04930 D130 1.03692 0.00000 -0.00020 0.00055 0.00035 1.03726 D131 -3.11811 0.00000 -0.00023 0.00059 0.00036 -3.11775 D132 -1.09165 -0.00001 -0.00018 0.00052 0.00034 -1.09131 D133 -0.99327 0.00002 -0.00020 0.00074 0.00054 -0.99273 D134 1.13489 0.00003 -0.00023 0.00078 0.00055 1.13544 D135 -3.12184 0.00002 -0.00018 0.00071 0.00053 -3.12131 D136 -3.13867 0.00000 -0.00009 0.00047 0.00038 -3.13829 D137 -1.04807 0.00000 -0.00008 0.00042 0.00034 -1.04772 D138 1.05414 0.00000 -0.00010 0.00050 0.00040 1.05455 D139 1.01760 0.00000 -0.00005 0.00038 0.00032 1.01793 D140 3.10820 -0.00001 -0.00004 0.00032 0.00028 3.10849 D141 -1.07277 0.00000 -0.00006 0.00041 0.00034 -1.07243 D142 -1.01301 0.00001 -0.00009 0.00051 0.00042 -1.01259 D143 1.07759 0.00000 -0.00008 0.00046 0.00038 1.07798 D144 -3.10338 0.00001 -0.00010 0.00054 0.00044 -3.10294 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.037906 0.001800 NO RMS Displacement 0.007736 0.001200 NO Predicted change in Energy=-6.080534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356342 -0.017816 -0.262561 2 6 0 -0.424582 -1.471641 -0.751242 3 6 0 0.867955 -2.283140 -0.830355 4 1 0 -0.888627 -1.414667 -1.740339 5 1 0 -1.125378 -1.974870 -0.084780 6 6 0 0.585098 -3.645975 -1.491855 7 1 0 1.637578 -1.763659 -1.410428 8 1 0 1.273695 -2.457750 0.170694 9 6 0 1.833851 -4.529324 -1.560727 10 1 0 -0.203237 -4.166407 -0.932811 11 1 0 0.191559 -3.483146 -2.503392 12 1 0 1.604882 -5.486229 -2.036864 13 1 0 2.629273 -4.050837 -2.141738 14 1 0 2.228148 -4.741411 -0.561404 15 6 0 0.550648 0.779646 -1.203661 16 6 0 0.581996 2.296804 -1.006417 17 1 0 0.208439 0.537073 -2.213672 18 1 0 1.550858 0.365832 -1.086037 19 6 0 1.711968 2.919619 -1.846752 20 1 0 -0.368882 2.746876 -1.308954 21 1 0 0.736372 2.553662 0.048070 22 6 0 1.746922 4.446406 -1.738049 23 1 0 2.675344 2.503361 -1.524779 24 1 0 1.586044 2.628562 -2.897585 25 1 0 2.560971 4.858830 -2.339732 26 1 0 0.812217 4.892802 -2.093072 27 1 0 1.901661 4.769481 -0.703100 28 6 0 -1.776366 0.565267 -0.364207 29 6 0 -2.877910 -0.124819 0.440796 30 1 0 -2.021636 0.558171 -1.430202 31 1 0 -1.691061 1.604834 -0.047370 32 6 0 -4.195180 0.663782 0.308805 33 1 0 -3.047036 -1.146932 0.087317 34 1 0 -2.608054 -0.187342 1.500740 35 6 0 -5.344935 0.008679 1.079175 36 1 0 -4.043937 1.688289 0.672308 37 1 0 -4.463795 0.747940 -0.752045 38 1 0 -6.264650 0.588860 0.968191 39 1 0 -5.544645 -1.003823 0.713083 40 1 0 -5.121076 -0.058455 2.149018 41 6 0 0.104623 0.070895 1.202224 42 6 0 1.607958 0.091379 1.489211 43 1 0 -0.365208 -0.774410 1.708939 44 1 0 -0.345524 0.981838 1.602543 45 6 0 1.847779 0.072458 3.010624 46 1 0 2.117229 -0.763432 1.037494 47 1 0 2.066734 0.993899 1.072445 48 6 0 3.335536 0.143056 3.366080 49 1 0 1.318606 0.915000 3.474497 50 1 0 1.409648 -0.839358 3.436498 51 1 0 3.475714 0.124583 4.449966 52 1 0 3.887071 -0.704160 2.945065 53 1 0 3.792916 1.063165 2.987470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870409 0.2648602 0.2077240 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1344.0135793589 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001328 -0.000804 -0.002066 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986493158 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000160655 -0.000043080 -0.000122332 2 6 -0.000330610 0.000052796 0.000073051 3 6 0.000155438 0.000054452 0.000071258 4 1 0.000061949 -0.000020820 0.000025039 5 1 -0.000032353 -0.000103222 -0.000063871 6 6 0.000019094 0.000052693 -0.000030572 7 1 0.000019417 -0.000002695 -0.000047237 8 1 0.000044139 -0.000072618 -0.000008691 9 6 -0.000034754 -0.000040163 0.000040422 10 1 0.000005818 -0.000032502 -0.000008135 11 1 -0.000009082 0.000025912 0.000028592 12 1 0.000043861 -0.000006228 0.000002854 13 1 -0.000014479 0.000039986 0.000003709 14 1 -0.000017173 -0.000010961 -0.000034400 15 6 -0.000074319 -0.000011421 -0.000054961 16 6 -0.000089948 0.000128875 0.000001200 17 1 -0.000001430 -0.000075093 0.000088842 18 1 -0.000001983 0.000009216 0.000065116 19 6 -0.000052969 -0.000093785 0.000016055 20 1 0.000017144 -0.000018922 0.000060089 21 1 -0.000012027 -0.000044460 -0.000008591 22 6 0.000080962 -0.000016222 -0.000009146 23 1 0.000000204 0.000005640 -0.000052408 24 1 0.000024666 0.000035018 0.000016617 25 1 -0.000004474 0.000042524 0.000001045 26 1 -0.000005788 -0.000021851 0.000032743 27 1 -0.000027468 -0.000022880 -0.000025725 28 6 0.000005504 0.000005666 -0.000098952 29 6 0.000002487 0.000021469 -0.000078413 30 1 0.000091362 0.000006795 0.000009795 31 1 -0.000064420 0.000031656 0.000003205 32 6 -0.000000886 0.000022462 -0.000015039 33 1 0.000082788 0.000031618 0.000017802 34 1 -0.000015206 -0.000032187 0.000003039 35 6 -0.000022409 0.000058603 -0.000017595 36 1 -0.000037057 0.000003315 0.000010192 37 1 0.000031094 0.000000040 0.000031997 38 1 -0.000009680 -0.000017294 0.000041908 39 1 0.000039411 -0.000004353 -0.000005406 40 1 -0.000013692 -0.000011265 -0.000032850 41 6 0.000133029 0.000152538 0.000284571 42 6 -0.000071495 -0.000102124 -0.000205507 43 1 0.000018951 -0.000057393 -0.000008093 44 1 -0.000053213 0.000047529 -0.000032300 45 6 0.000022303 0.000115667 0.000022728 46 1 -0.000026246 -0.000004222 -0.000024352 47 1 -0.000038996 -0.000001733 0.000002065 48 6 0.000009836 -0.000056398 0.000061811 49 1 -0.000034837 -0.000024007 0.000008874 50 1 0.000033426 -0.000025103 -0.000016142 51 1 -0.000017717 -0.000023725 -0.000030637 52 1 0.000034956 0.000019578 -0.000008926 53 1 -0.000023781 0.000032680 0.000015664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330610 RMS 0.000061558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418819 RMS 0.000053415 Search for a local minimum. Step number 11 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -5.10D-06 DEPred=-6.08D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 2.6824D+00 1.0068D-01 Trust test= 8.39D-01 RLast= 3.36D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00149 0.00473 0.00577 0.00577 0.00582 Eigenvalues --- 0.00596 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00678 0.00686 0.00739 0.00797 0.00805 Eigenvalues --- 0.01227 0.03339 0.03537 0.03750 0.03758 Eigenvalues --- 0.03759 0.03761 0.03838 0.03940 0.03975 Eigenvalues --- 0.04008 0.04033 0.04308 0.04932 0.04948 Eigenvalues --- 0.05007 0.05023 0.05024 0.05026 0.05031 Eigenvalues --- 0.05048 0.05081 0.05083 0.05108 0.05140 Eigenvalues --- 0.05661 0.05662 0.05663 0.05664 0.05743 Eigenvalues --- 0.05744 0.05747 0.05747 0.06013 0.06632 Eigenvalues --- 0.06906 0.08004 0.08028 0.08165 0.08228 Eigenvalues --- 0.08421 0.08423 0.08427 0.08440 0.09120 Eigenvalues --- 0.09266 0.09495 0.09705 0.11748 0.11892 Eigenvalues --- 0.11942 0.12000 0.12226 0.12235 0.12239 Eigenvalues --- 0.12248 0.12705 0.12782 0.12944 0.12994 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16103 0.16923 0.19291 0.21394 Eigenvalues --- 0.21820 0.21865 0.21867 0.21892 0.21893 Eigenvalues --- 0.21914 0.22015 0.24347 0.27441 0.28599 Eigenvalues --- 0.30302 0.30665 0.30917 0.30928 0.30941 Eigenvalues --- 0.31301 0.31314 0.31345 0.31349 0.31349 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31350 Eigenvalues --- 0.31377 0.31392 0.31419 0.31456 0.31499 Eigenvalues --- 0.31634 0.31659 0.31681 0.31682 0.31688 Eigenvalues --- 0.31703 0.31765 0.31841 0.31865 0.31873 Eigenvalues --- 0.31875 0.31875 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31876 0.31879 0.31894 Eigenvalues --- 0.31904 0.31904 0.31904 0.32150 0.32321 Eigenvalues --- 0.32675 0.32875 0.33749 0.34500 0.35962 Eigenvalues --- 0.37766 0.40840 0.53772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.71562905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08001 0.00305 -0.19016 0.08413 0.02296 Iteration 1 RMS(Cart)= 0.00602653 RMS(Int)= 0.00002775 Iteration 2 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90125 0.00009 0.00013 0.00037 0.00050 2.90175 R2 2.89335 0.00001 0.00015 -0.00009 0.00005 2.89340 R3 2.90722 0.00019 0.00007 0.00067 0.00074 2.90797 R4 2.90671 0.00008 0.00003 0.00080 0.00083 2.90754 R5 2.88791 -0.00009 0.00008 -0.00016 -0.00009 2.88782 R6 2.06741 -0.00004 -0.00010 0.00007 -0.00003 2.06738 R7 2.06017 -0.00010 -0.00010 -0.00008 -0.00018 2.05999 R8 2.91221 0.00001 0.00002 -0.00013 -0.00011 2.91210 R9 2.06894 0.00001 -0.00010 0.00014 0.00005 2.06899 R10 2.06769 -0.00002 -0.00011 -0.00002 -0.00013 2.06756 R11 2.89346 0.00003 0.00007 -0.00006 0.00001 2.89347 R12 2.07427 -0.00003 -0.00008 0.00005 -0.00003 2.07424 R13 2.07405 -0.00003 -0.00008 0.00005 -0.00004 2.07401 R14 2.06560 -0.00004 -0.00009 0.00001 -0.00008 2.06552 R15 2.06942 -0.00004 -0.00008 0.00002 -0.00006 2.06936 R16 2.06931 -0.00004 -0.00008 0.00003 -0.00005 2.06926 R17 2.89175 -0.00007 0.00006 -0.00030 -0.00024 2.89151 R18 2.06670 -0.00005 -0.00010 0.00001 -0.00009 2.06661 R19 2.05754 0.00005 -0.00004 0.00011 0.00008 2.05762 R20 2.90975 0.00007 0.00007 0.00010 0.00017 2.90992 R21 2.06859 -0.00006 -0.00011 -0.00001 -0.00012 2.06848 R22 2.07160 -0.00003 -0.00015 0.00007 -0.00008 2.07152 R23 2.89327 0.00005 0.00009 -0.00002 0.00007 2.89334 R24 2.07443 -0.00005 -0.00009 0.00001 -0.00008 2.07435 R25 2.07425 -0.00004 -0.00009 0.00003 -0.00006 2.07418 R26 2.06559 -0.00004 -0.00009 0.00001 -0.00007 2.06552 R27 2.06922 -0.00004 -0.00008 0.00003 -0.00006 2.06916 R28 2.06961 -0.00004 -0.00008 0.00001 -0.00007 2.06954 R29 2.88927 0.00006 -0.00003 0.00031 0.00029 2.88956 R30 2.06712 -0.00005 -0.00008 -0.00007 -0.00015 2.06696 R31 2.06003 -0.00007 -0.00014 -0.00007 -0.00022 2.05981 R32 2.91197 0.00001 0.00008 -0.00014 -0.00006 2.91190 R33 2.06859 -0.00008 -0.00010 -0.00001 -0.00011 2.06848 R34 2.07028 -0.00002 -0.00005 0.00004 0.00000 2.07027 R35 2.89355 0.00003 0.00006 -0.00005 0.00001 2.89356 R36 2.07408 -0.00004 -0.00008 0.00002 -0.00006 2.07402 R37 2.07409 -0.00004 -0.00008 0.00004 -0.00004 2.07405 R38 2.06560 -0.00005 -0.00010 0.00001 -0.00008 2.06552 R39 2.06929 -0.00004 -0.00007 0.00002 -0.00006 2.06923 R40 2.06939 -0.00004 -0.00008 0.00004 -0.00004 2.06935 R41 2.89245 -0.00011 0.00002 -0.00010 -0.00007 2.89238 R42 2.06321 -0.00006 -0.00009 -0.00011 -0.00019 2.06302 R43 2.06379 -0.00002 -0.00004 -0.00001 -0.00005 2.06374 R44 2.91077 0.00007 0.00007 0.00013 0.00020 2.91097 R45 2.06500 0.00002 -0.00008 0.00005 -0.00003 2.06498 R46 2.06898 -0.00002 -0.00010 0.00000 -0.00010 2.06888 R47 2.89366 0.00005 0.00007 0.00003 0.00010 2.89376 R48 2.07447 -0.00004 -0.00008 0.00001 -0.00007 2.07440 R49 2.07417 -0.00004 -0.00009 0.00001 -0.00008 2.07410 R50 2.06560 -0.00004 -0.00009 0.00003 -0.00006 2.06554 R51 2.06942 -0.00004 -0.00008 0.00002 -0.00006 2.06935 R52 2.06935 -0.00004 -0.00008 0.00001 -0.00007 2.06928 A1 1.90064 -0.00013 0.00008 -0.00105 -0.00096 1.89968 A2 1.87218 0.00013 0.00002 0.00091 0.00094 1.87312 A3 1.95094 -0.00004 -0.00024 -0.00027 -0.00051 1.95042 A4 1.88470 0.00006 0.00025 0.00028 0.00053 1.88522 A5 1.95818 0.00001 0.00006 -0.00025 -0.00019 1.95799 A6 1.89408 -0.00003 -0.00017 0.00047 0.00030 1.89438 A7 2.07342 -0.00042 0.00004 -0.00085 -0.00080 2.07261 A8 1.83104 0.00011 -0.00013 0.00004 -0.00009 1.83095 A9 1.84532 0.00015 0.00011 0.00054 0.00065 1.84598 A10 1.91729 0.00012 0.00003 -0.00034 -0.00032 1.91697 A11 1.90733 0.00012 0.00003 0.00059 0.00062 1.90795 A12 1.87976 -0.00006 -0.00010 0.00008 -0.00002 1.87974 A13 1.91408 -0.00002 0.00005 -0.00012 -0.00007 1.91401 A14 1.94983 -0.00005 0.00001 -0.00067 -0.00067 1.94916 A15 1.92945 0.00003 0.00006 0.00049 0.00055 1.93000 A16 1.89780 0.00004 -0.00006 0.00016 0.00010 1.89790 A17 1.89616 0.00001 0.00001 0.00022 0.00023 1.89639 A18 1.87526 -0.00001 -0.00007 -0.00006 -0.00012 1.87514 A19 1.96038 0.00002 0.00008 0.00004 0.00012 1.96050 A20 1.90975 0.00000 -0.00001 0.00013 0.00012 1.90987 A21 1.90734 0.00000 -0.00004 0.00002 -0.00001 1.90733 A22 1.91252 0.00000 0.00002 -0.00001 0.00001 1.91253 A23 1.91407 -0.00001 0.00000 -0.00010 -0.00010 1.91396 A24 1.85690 0.00000 -0.00006 -0.00010 -0.00015 1.85675 A25 1.93243 -0.00001 0.00004 -0.00015 -0.00011 1.93232 A26 1.94354 0.00001 0.00003 0.00002 0.00005 1.94359 A27 1.94374 0.00001 0.00002 0.00002 0.00004 1.94377 A28 1.87921 0.00000 -0.00004 0.00001 -0.00003 1.87919 A29 1.87905 0.00000 -0.00003 0.00004 0.00001 1.87906 A30 1.88312 0.00000 -0.00001 0.00006 0.00005 1.88317 A31 2.03677 0.00004 0.00031 -0.00003 0.00028 2.03705 A32 1.84084 0.00001 0.00008 0.00006 0.00015 1.84098 A33 1.85441 -0.00003 -0.00012 0.00014 0.00001 1.85442 A34 1.92341 0.00000 -0.00005 0.00030 0.00025 1.92366 A35 1.92204 -0.00002 -0.00012 -0.00030 -0.00042 1.92162 A36 1.87855 -0.00001 -0.00012 -0.00017 -0.00030 1.87825 A37 1.92379 -0.00002 0.00004 -0.00032 -0.00029 1.92351 A38 1.93288 0.00004 0.00014 0.00037 0.00050 1.93338 A39 1.93818 0.00000 0.00003 -0.00021 -0.00018 1.93800 A40 1.89687 -0.00002 -0.00012 0.00003 -0.00009 1.89678 A41 1.90376 0.00001 -0.00004 0.00011 0.00008 1.90384 A42 1.86695 -0.00001 -0.00006 0.00004 -0.00001 1.86693 A43 1.96207 0.00002 0.00011 -0.00004 0.00007 1.96214 A44 1.90772 0.00001 -0.00002 0.00018 0.00016 1.90788 A45 1.90820 -0.00002 -0.00006 -0.00013 -0.00019 1.90800 A46 1.91482 -0.00001 -0.00001 -0.00004 -0.00005 1.91477 A47 1.91242 0.00000 0.00001 0.00001 0.00002 1.91244 A48 1.85556 0.00000 -0.00004 0.00003 -0.00001 1.85554 A49 1.93283 0.00000 0.00006 -0.00015 -0.00008 1.93275 A50 1.94339 0.00001 0.00001 0.00001 0.00003 1.94341 A51 1.94388 0.00000 0.00001 -0.00002 0.00000 1.94388 A52 1.87909 -0.00001 -0.00004 0.00004 0.00000 1.87910 A53 1.87932 0.00000 -0.00004 0.00003 -0.00001 1.87931 A54 1.88256 0.00000 -0.00002 0.00008 0.00007 1.88263 A55 2.04784 0.00005 -0.00035 0.00016 -0.00020 2.04764 A56 1.84304 0.00002 0.00030 0.00031 0.00061 1.84365 A57 1.84419 -0.00002 -0.00001 -0.00006 -0.00007 1.84412 A58 1.92690 0.00000 0.00014 -0.00022 -0.00008 1.92682 A59 1.91110 -0.00003 -0.00004 0.00022 0.00018 1.91128 A60 1.88280 -0.00001 -0.00002 -0.00046 -0.00048 1.88232 A61 1.91750 0.00007 0.00009 0.00039 0.00048 1.91799 A62 1.94200 0.00000 -0.00011 -0.00060 -0.00071 1.94129 A63 1.93660 -0.00003 -0.00006 0.00028 0.00022 1.93681 A64 1.89454 -0.00003 0.00009 0.00026 0.00035 1.89489 A65 1.89932 -0.00001 0.00007 -0.00015 -0.00008 1.89924 A66 1.87254 0.00000 -0.00009 -0.00018 -0.00027 1.87227 A67 1.96043 0.00003 0.00006 0.00007 0.00013 1.96055 A68 1.90873 -0.00002 -0.00005 -0.00029 -0.00033 1.90839 A69 1.90842 -0.00001 0.00002 0.00013 0.00015 1.90857 A70 1.91368 0.00000 0.00001 0.00011 0.00012 1.91380 A71 1.91274 -0.00001 0.00000 -0.00001 -0.00001 1.91273 A72 1.85695 0.00000 -0.00004 -0.00001 -0.00006 1.85689 A73 1.93224 0.00000 0.00001 -0.00012 -0.00011 1.93214 A74 1.94372 0.00000 0.00002 -0.00003 -0.00001 1.94371 A75 1.94363 0.00001 0.00003 0.00003 0.00006 1.94369 A76 1.87904 0.00000 -0.00003 0.00008 0.00006 1.87909 A77 1.87941 -0.00001 -0.00004 -0.00001 -0.00005 1.87936 A78 1.88307 0.00000 -0.00001 0.00006 0.00005 1.88312 A79 2.06425 -0.00038 -0.00032 -0.00029 -0.00062 2.06363 A80 1.84248 0.00013 0.00007 0.00014 0.00021 1.84269 A81 1.84798 0.00008 -0.00002 0.00014 0.00012 1.84810 A82 1.92410 0.00008 0.00002 -0.00024 -0.00022 1.92387 A83 1.90175 0.00016 0.00034 0.00023 0.00057 1.90231 A84 1.87371 -0.00006 -0.00008 0.00005 -0.00003 1.87368 A85 1.91554 -0.00001 -0.00006 -0.00003 -0.00010 1.91544 A86 1.94955 -0.00003 0.00000 -0.00029 -0.00030 1.94925 A87 1.92967 0.00001 0.00009 0.00022 0.00031 1.92998 A88 1.90301 0.00003 0.00001 0.00003 0.00003 1.90304 A89 1.89745 0.00001 0.00008 0.00001 0.00009 1.89754 A90 1.86732 -0.00001 -0.00010 0.00007 -0.00003 1.86728 A91 1.96058 0.00001 0.00002 0.00003 0.00006 1.96064 A92 1.91017 -0.00001 0.00001 -0.00002 -0.00001 1.91016 A93 1.90847 0.00000 0.00000 0.00000 0.00000 1.90848 A94 1.91227 0.00000 0.00000 -0.00002 -0.00002 1.91225 A95 1.91353 0.00000 0.00001 -0.00002 -0.00001 1.91351 A96 1.85586 0.00000 -0.00005 0.00003 -0.00002 1.85584 A97 1.93264 0.00000 0.00001 -0.00005 -0.00004 1.93261 A98 1.94381 0.00000 0.00003 -0.00002 0.00000 1.94381 A99 1.94367 0.00001 0.00003 -0.00003 0.00001 1.94367 A100 1.87923 0.00000 -0.00003 0.00001 -0.00002 1.87921 A101 1.87914 0.00000 -0.00003 0.00002 -0.00001 1.87913 A102 1.88259 0.00000 -0.00001 0.00007 0.00006 1.88265 D1 1.05032 -0.00007 -0.00031 -0.00409 -0.00440 1.04592 D2 -1.09974 -0.00004 -0.00027 -0.00310 -0.00337 -1.10311 D3 -3.08413 -0.00008 -0.00015 -0.00343 -0.00358 -3.08771 D4 3.08585 0.00000 0.00004 -0.00381 -0.00378 3.08208 D5 0.93580 0.00004 0.00007 -0.00282 -0.00274 0.93305 D6 -1.04859 0.00000 0.00020 -0.00315 -0.00296 -1.05155 D7 -1.12308 0.00003 -0.00029 -0.00282 -0.00311 -1.12619 D8 3.01005 0.00007 -0.00025 -0.00183 -0.00208 3.00797 D9 1.02566 0.00003 -0.00013 -0.00217 -0.00229 1.02337 D10 2.98791 0.00011 -0.00006 -0.00251 -0.00257 2.98534 D11 0.84630 0.00006 -0.00026 -0.00292 -0.00318 0.84312 D12 -1.14482 0.00008 -0.00010 -0.00281 -0.00292 -1.14774 D13 0.96038 -0.00002 -0.00026 -0.00319 -0.00345 0.95693 D14 -1.18122 -0.00006 -0.00046 -0.00360 -0.00407 -1.18529 D15 3.11084 -0.00004 -0.00031 -0.00349 -0.00380 3.10704 D16 -1.12616 -0.00002 -0.00026 -0.00380 -0.00406 -1.13021 D17 3.01542 -0.00007 -0.00046 -0.00421 -0.00467 3.01075 D18 1.02430 -0.00005 -0.00030 -0.00410 -0.00441 1.01989 D19 1.04177 0.00003 -0.00130 -0.00220 -0.00350 1.03828 D20 -1.11347 -0.00001 -0.00148 -0.00227 -0.00375 -1.11722 D21 -3.10594 0.00001 -0.00159 -0.00185 -0.00344 -3.10938 D22 3.08777 -0.00002 -0.00106 -0.00280 -0.00386 3.08392 D23 0.93253 -0.00006 -0.00125 -0.00287 -0.00411 0.92842 D24 -1.05993 -0.00004 -0.00135 -0.00245 -0.00380 -1.06374 D25 -1.06880 0.00001 -0.00093 -0.00267 -0.00360 -1.07239 D26 3.05915 -0.00003 -0.00112 -0.00273 -0.00385 3.05530 D27 1.06668 -0.00001 -0.00122 -0.00232 -0.00354 1.06314 D28 1.49768 -0.00012 -0.00046 0.00188 0.00142 1.49910 D29 -0.66466 -0.00008 -0.00031 0.00228 0.00196 -0.66270 D30 -2.64829 -0.00010 -0.00025 0.00210 0.00185 -2.64644 D31 -0.64324 0.00006 -0.00044 0.00363 0.00319 -0.64005 D32 -2.80558 0.00011 -0.00029 0.00403 0.00374 -2.80184 D33 1.49398 0.00009 -0.00023 0.00385 0.00363 1.49760 D34 -2.72429 0.00000 -0.00068 0.00313 0.00246 -2.72183 D35 1.39656 0.00005 -0.00053 0.00353 0.00300 1.39956 D36 -0.58707 0.00003 -0.00046 0.00335 0.00289 -0.58418 D37 -3.03014 -0.00001 -0.00027 -0.00270 -0.00297 -3.03311 D38 -0.92471 0.00000 -0.00032 -0.00301 -0.00333 -0.92803 D39 1.16268 -0.00003 -0.00036 -0.00320 -0.00355 1.15912 D40 -0.92339 -0.00007 -0.00039 -0.00356 -0.00395 -0.92735 D41 1.18204 -0.00006 -0.00043 -0.00388 -0.00431 1.17773 D42 -3.01376 -0.00008 -0.00047 -0.00407 -0.00454 -3.01830 D43 1.13534 0.00000 -0.00048 -0.00331 -0.00379 1.13155 D44 -3.04241 0.00001 -0.00052 -0.00362 -0.00415 -3.04656 D45 -0.95503 -0.00002 -0.00056 -0.00381 -0.00438 -0.95940 D46 -3.10905 -0.00003 0.00011 -0.00003 0.00007 -3.10897 D47 -0.98099 -0.00002 0.00017 0.00008 0.00025 -0.98074 D48 1.04581 -0.00003 0.00008 0.00005 0.00013 1.04594 D49 1.03745 0.00001 0.00011 0.00077 0.00088 1.03833 D50 -3.11768 0.00002 0.00018 0.00088 0.00106 -3.11662 D51 -1.09087 0.00001 0.00008 0.00085 0.00093 -1.08994 D52 -0.99844 0.00000 0.00022 0.00063 0.00085 -0.99759 D53 1.12962 0.00001 0.00029 0.00074 0.00102 1.13064 D54 -3.12676 0.00000 0.00019 0.00071 0.00090 -3.12586 D55 -3.13806 0.00000 0.00009 0.00071 0.00080 -3.13726 D56 -1.04783 0.00000 0.00008 0.00064 0.00072 -1.04711 D57 1.05498 0.00000 0.00009 0.00075 0.00084 1.05582 D58 1.01865 0.00000 0.00003 0.00052 0.00056 1.01921 D59 3.10888 -0.00001 0.00003 0.00045 0.00048 3.10936 D60 -1.07150 0.00000 0.00004 0.00056 0.00060 -1.07090 D61 -1.01357 0.00001 0.00009 0.00070 0.00080 -1.01277 D62 1.07666 0.00001 0.00009 0.00063 0.00072 1.07738 D63 -3.10372 0.00001 0.00010 0.00074 0.00084 -3.10288 D64 2.96678 0.00000 -0.00017 0.00480 0.00463 2.97141 D65 -1.21669 -0.00001 -0.00020 0.00486 0.00466 -1.21203 D66 0.85495 0.00000 -0.00017 0.00501 0.00485 0.85980 D67 -1.21825 0.00005 0.00013 0.00509 0.00522 -1.21303 D68 0.88147 0.00004 0.00009 0.00516 0.00525 0.88672 D69 2.95311 0.00006 0.00013 0.00531 0.00544 2.95855 D70 0.85162 0.00003 -0.00013 0.00488 0.00475 0.85637 D71 2.95134 0.00001 -0.00017 0.00494 0.00477 2.95611 D72 -1.26021 0.00003 -0.00013 0.00510 0.00496 -1.25525 D73 3.09446 0.00002 0.00005 0.00102 0.00107 3.09553 D74 -1.05803 0.00002 0.00010 0.00107 0.00116 -1.05687 D75 0.96650 0.00001 0.00000 0.00113 0.00113 0.96763 D76 0.97321 0.00000 -0.00007 0.00075 0.00068 0.97389 D77 3.10390 0.00000 -0.00002 0.00080 0.00078 3.10467 D78 -1.15476 -0.00001 -0.00011 0.00086 0.00075 -1.15401 D79 -1.05644 0.00001 0.00009 0.00062 0.00071 -1.05574 D80 1.07424 0.00001 0.00014 0.00067 0.00080 1.07504 D81 3.09878 0.00001 0.00004 0.00073 0.00077 3.09955 D82 3.13628 0.00001 -0.00005 -0.00030 -0.00035 3.13593 D83 -1.05666 0.00000 -0.00005 -0.00033 -0.00039 -1.05705 D84 1.04543 0.00001 -0.00005 -0.00023 -0.00028 1.04515 D85 1.00963 -0.00001 -0.00010 -0.00047 -0.00057 1.00906 D86 3.09987 -0.00001 -0.00010 -0.00051 -0.00061 3.09927 D87 -1.08122 0.00000 -0.00010 -0.00040 -0.00050 -1.08172 D88 -1.02134 0.00000 -0.00005 -0.00049 -0.00054 -1.02188 D89 1.06890 -0.00001 -0.00005 -0.00053 -0.00057 1.06833 D90 -3.11219 0.00000 -0.00005 -0.00042 -0.00047 -3.11266 D91 3.05903 -0.00004 -0.00096 -0.00577 -0.00673 3.05230 D92 -1.12560 -0.00002 -0.00085 -0.00558 -0.00643 -1.13203 D93 0.95798 -0.00005 -0.00107 -0.00602 -0.00709 0.95088 D94 -1.11212 0.00002 -0.00070 -0.00542 -0.00612 -1.11824 D95 0.98643 0.00003 -0.00059 -0.00522 -0.00581 0.98062 D96 3.07001 0.00001 -0.00081 -0.00567 -0.00648 3.06353 D97 0.95835 -0.00002 -0.00066 -0.00599 -0.00665 0.95171 D98 3.05691 0.00000 -0.00055 -0.00579 -0.00634 3.05057 D99 -1.14270 -0.00002 -0.00077 -0.00624 -0.00701 -1.14971 D100 3.12706 0.00000 -0.00049 -0.00436 -0.00486 3.12221 D101 -1.02728 0.00001 -0.00048 -0.00438 -0.00486 -1.03214 D102 0.99963 -0.00001 -0.00055 -0.00449 -0.00503 0.99460 D103 0.99996 -0.00003 -0.00048 -0.00403 -0.00451 0.99545 D104 3.12881 -0.00002 -0.00046 -0.00405 -0.00451 3.12429 D105 -1.12747 -0.00003 -0.00053 -0.00415 -0.00469 -1.13216 D106 -1.03264 -0.00001 -0.00046 -0.00388 -0.00434 -1.03698 D107 1.09620 0.00000 -0.00045 -0.00389 -0.00434 1.09186 D108 3.12311 -0.00001 -0.00052 -0.00400 -0.00451 3.11860 D109 3.14106 -0.00001 -0.00011 -0.00093 -0.00104 3.14002 D110 -1.05213 -0.00001 -0.00011 -0.00093 -0.00104 -1.05317 D111 1.05066 -0.00001 -0.00009 -0.00086 -0.00095 1.04971 D112 1.01503 0.00000 -0.00009 -0.00069 -0.00078 1.01425 D113 3.10503 0.00000 -0.00010 -0.00069 -0.00079 3.10424 D114 -1.07537 0.00000 -0.00007 -0.00061 -0.00069 -1.07606 D115 -1.01715 0.00000 -0.00004 -0.00073 -0.00077 -1.01792 D116 1.07284 0.00000 -0.00005 -0.00072 -0.00077 1.07207 D117 -3.10756 0.00000 -0.00003 -0.00065 -0.00068 -3.10824 D118 -3.06541 0.00000 0.00012 0.00001 0.00013 -3.06528 D119 -0.95261 0.00001 0.00008 -0.00017 -0.00009 -0.95270 D120 1.12474 -0.00001 0.00000 -0.00012 -0.00012 1.12462 D121 -0.94413 -0.00004 -0.00002 -0.00022 -0.00024 -0.94437 D122 1.16867 -0.00003 -0.00006 -0.00040 -0.00046 1.16821 D123 -3.03717 -0.00005 -0.00013 -0.00035 -0.00049 -3.03766 D124 1.10791 0.00003 0.00009 -0.00016 -0.00007 1.10785 D125 -3.06247 0.00004 0.00005 -0.00034 -0.00028 -3.06275 D126 -0.98513 0.00002 -0.00002 -0.00029 -0.00031 -0.98544 D127 -3.10530 -0.00002 -0.00001 -0.00036 -0.00037 -3.10568 D128 -0.97714 -0.00002 0.00001 -0.00038 -0.00037 -0.97750 D129 1.04930 -0.00002 -0.00004 -0.00035 -0.00039 1.04891 D130 1.03726 0.00001 0.00003 0.00000 0.00003 1.03730 D131 -3.11775 0.00001 0.00005 -0.00001 0.00004 -3.11771 D132 -1.09131 0.00001 0.00000 0.00001 0.00001 -1.09130 D133 -0.99273 0.00000 0.00011 -0.00010 0.00001 -0.99272 D134 1.13544 0.00000 0.00013 -0.00012 0.00001 1.13545 D135 -3.12131 0.00000 0.00008 -0.00009 -0.00001 -3.12132 D136 -3.13829 0.00000 0.00005 0.00038 0.00043 -3.13786 D137 -1.04772 0.00000 0.00004 0.00035 0.00038 -1.04734 D138 1.05455 0.00000 0.00006 0.00040 0.00046 1.05501 D139 1.01793 0.00000 0.00002 0.00040 0.00042 1.01835 D140 3.10849 0.00000 0.00001 0.00036 0.00037 3.10886 D141 -1.07243 0.00000 0.00003 0.00042 0.00045 -1.07197 D142 -1.01259 0.00000 0.00008 0.00038 0.00046 -1.01213 D143 1.07798 0.00000 0.00006 0.00035 0.00041 1.07839 D144 -3.10294 0.00000 0.00009 0.00040 0.00049 -3.10245 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.040203 0.001800 NO RMS Displacement 0.006029 0.001200 NO Predicted change in Energy=-3.384899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356420 -0.019435 -0.260652 2 6 0 -0.416914 -1.473101 -0.751654 3 6 0 0.880989 -2.275489 -0.834861 4 1 0 -0.882746 -1.417163 -1.739949 5 1 0 -1.113448 -1.982091 -0.085250 6 6 0 0.605201 -3.640869 -1.493958 7 1 0 1.644157 -1.750747 -1.418766 8 1 0 1.292474 -2.446013 0.164472 9 6 0 1.859736 -4.515683 -1.566727 10 1 0 -0.177495 -4.166255 -0.931667 11 1 0 0.206823 -3.481785 -2.504175 12 1 0 1.635631 -5.474207 -2.041822 13 1 0 2.649912 -4.032035 -2.150556 14 1 0 2.258788 -4.724812 -0.568700 15 6 0 0.548625 0.782516 -1.199855 16 6 0 0.570909 2.299902 -1.004115 17 1 0 0.211238 0.536760 -2.210668 18 1 0 1.550984 0.374830 -1.078793 19 6 0 1.695677 2.928549 -1.847252 20 1 0 -0.383044 2.744251 -1.305206 21 1 0 0.725785 2.558514 0.049825 22 6 0 1.722709 4.455583 -1.739212 23 1 0 2.662046 2.517656 -1.527505 24 1 0 1.568761 2.636397 -2.897627 25 1 0 2.533401 4.871995 -2.342606 26 1 0 0.785016 4.896870 -2.092649 27 1 0 1.877755 4.779880 -0.704731 28 6 0 -1.779094 0.558159 -0.362542 29 6 0 -2.879274 -0.140876 0.436873 30 1 0 -2.022527 0.555736 -1.428896 31 1 0 -1.698886 1.596415 -0.040516 32 6 0 -4.197727 0.647217 0.314384 33 1 0 -3.047034 -1.159594 0.073272 34 1 0 -2.608315 -0.213943 1.495859 35 6 0 -5.347382 -0.020487 1.074022 36 1 0 -4.048351 1.666666 0.692499 37 1 0 -4.465267 0.746052 -0.745449 38 1 0 -6.267557 0.560315 0.970816 39 1 0 -5.545659 -1.027646 0.692817 40 1 0 -5.124416 -0.103147 2.142943 41 6 0 0.103556 0.068675 1.204943 42 6 0 1.606763 0.097979 1.491632 43 1 0 -0.360472 -0.781011 1.709451 44 1 0 -0.352825 0.975474 1.607532 45 6 0 1.846942 0.076699 3.013065 46 1 0 2.121022 -0.752641 1.037692 47 1 0 2.060022 1.004191 1.076982 48 6 0 3.334336 0.155310 3.368589 49 1 0 1.312817 0.914874 3.479084 50 1 0 1.414336 -0.838736 3.436713 51 1 0 3.474708 0.134530 4.452375 52 1 0 3.890942 -0.687302 2.945106 53 1 0 3.786049 1.079264 2.992661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870458 0.2646811 0.2077566 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9416345532 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000517 0.000090 -0.002568 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986496282 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000099891 -0.000009583 -0.000107687 2 6 -0.000186718 0.000011534 -0.000025360 3 6 0.000126064 0.000033121 0.000034068 4 1 0.000052665 -0.000000496 -0.000000232 5 1 0.000013972 0.000000985 -0.000035509 6 6 -0.000011576 0.000033611 -0.000035458 7 1 -0.000026978 0.000017092 -0.000016500 8 1 0.000020541 -0.000017297 0.000000942 9 6 -0.000020767 -0.000026186 0.000025466 10 1 0.000011503 -0.000020509 0.000008101 11 1 -0.000006011 0.000018549 0.000013526 12 1 0.000014191 -0.000004178 0.000004916 13 1 -0.000006641 0.000020859 0.000002596 14 1 -0.000007967 -0.000007951 -0.000018836 15 6 -0.000013125 -0.000021210 -0.000049594 16 6 -0.000080155 0.000071023 0.000008393 17 1 0.000015701 -0.000046931 0.000019632 18 1 -0.000000489 0.000038188 0.000007514 19 6 -0.000026800 -0.000046246 0.000005580 20 1 0.000000825 -0.000011616 0.000023799 21 1 0.000010409 -0.000013013 0.000016213 22 6 0.000038464 -0.000006783 0.000000014 23 1 -0.000000958 0.000006319 -0.000025678 24 1 0.000017621 0.000016985 0.000003656 25 1 0.000002031 0.000016334 -0.000002660 26 1 -0.000000856 -0.000010271 0.000019266 27 1 -0.000013294 -0.000012474 -0.000013199 28 6 -0.000066971 0.000019456 0.000040443 29 6 -0.000032951 -0.000058370 0.000015000 30 1 0.000009434 -0.000049662 0.000015635 31 1 0.000028901 0.000014128 0.000051974 32 6 -0.000001490 -0.000020487 -0.000002351 33 1 0.000018469 0.000026748 0.000015278 34 1 0.000007950 -0.000033000 0.000017736 35 6 -0.000009647 0.000026294 -0.000005685 36 1 -0.000019646 0.000002151 -0.000002726 37 1 0.000010372 0.000001080 0.000012085 38 1 -0.000003445 -0.000000353 0.000017073 39 1 0.000024291 -0.000001153 -0.000003007 40 1 -0.000010290 -0.000008114 -0.000016352 41 6 0.000101432 0.000047499 0.000128735 42 6 -0.000022567 -0.000005295 -0.000115317 43 1 -0.000025190 -0.000003006 -0.000019312 44 1 -0.000021435 0.000011808 -0.000030079 45 6 0.000012702 0.000051985 0.000017479 46 1 -0.000010731 -0.000008783 0.000004745 47 1 -0.000003630 0.000003360 -0.000006423 48 6 0.000000054 -0.000026491 0.000024320 49 1 -0.000017712 -0.000017802 -0.000000096 50 1 0.000013482 -0.000011860 -0.000011101 51 1 -0.000007631 -0.000011243 -0.000015622 52 1 0.000016814 0.000008357 -0.000003448 53 1 -0.000012103 0.000012898 0.000008047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186718 RMS 0.000034731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180975 RMS 0.000023931 Search for a local minimum. Step number 12 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.12D-06 DEPred=-3.38D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.6824D+00 1.1181D-01 Trust test= 9.23D-01 RLast= 3.73D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00158 0.00339 0.00577 0.00578 0.00585 Eigenvalues --- 0.00593 0.00677 0.00677 0.00677 0.00677 Eigenvalues --- 0.00678 0.00686 0.00741 0.00778 0.00826 Eigenvalues --- 0.01244 0.03397 0.03564 0.03748 0.03757 Eigenvalues --- 0.03760 0.03762 0.03826 0.03941 0.03978 Eigenvalues --- 0.03997 0.04029 0.04328 0.04944 0.05005 Eigenvalues --- 0.05014 0.05023 0.05024 0.05028 0.05032 Eigenvalues --- 0.05056 0.05075 0.05087 0.05098 0.05155 Eigenvalues --- 0.05661 0.05662 0.05663 0.05664 0.05744 Eigenvalues --- 0.05744 0.05747 0.05748 0.06170 0.06657 Eigenvalues --- 0.06906 0.08005 0.08031 0.08172 0.08216 Eigenvalues --- 0.08422 0.08425 0.08428 0.08441 0.09118 Eigenvalues --- 0.09376 0.09486 0.09703 0.11849 0.11853 Eigenvalues --- 0.11941 0.12014 0.12226 0.12232 0.12239 Eigenvalues --- 0.12247 0.12746 0.12812 0.12945 0.12997 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16116 0.16625 0.19823 0.21439 Eigenvalues --- 0.21775 0.21864 0.21892 0.21893 0.21908 Eigenvalues --- 0.21928 0.22038 0.24407 0.27156 0.28479 Eigenvalues --- 0.30316 0.30512 0.30902 0.30928 0.30958 Eigenvalues --- 0.31269 0.31299 0.31343 0.31349 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31351 Eigenvalues --- 0.31372 0.31396 0.31425 0.31460 0.31491 Eigenvalues --- 0.31627 0.31652 0.31680 0.31686 0.31690 Eigenvalues --- 0.31715 0.31779 0.31853 0.31868 0.31874 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31876 0.31879 0.31894 0.31903 Eigenvalues --- 0.31904 0.31904 0.32023 0.32029 0.32382 Eigenvalues --- 0.32500 0.32951 0.33343 0.34842 0.37086 Eigenvalues --- 0.38506 0.41598 0.52216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.46322399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21437 -0.14392 -0.07620 -0.07949 0.08524 Iteration 1 RMS(Cart)= 0.00350898 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 0.00003 0.00029 0.00012 0.00041 2.90216 R2 2.89340 0.00000 0.00015 -0.00010 0.00004 2.89345 R3 2.90797 -0.00018 0.00021 -0.00051 -0.00029 2.90767 R4 2.90754 0.00001 0.00030 0.00027 0.00057 2.90811 R5 2.88782 -0.00005 -0.00002 -0.00019 -0.00021 2.88762 R6 2.06738 -0.00002 -0.00009 0.00003 -0.00006 2.06732 R7 2.05999 -0.00001 -0.00007 -0.00003 -0.00009 2.05990 R8 2.91210 0.00003 -0.00002 0.00006 0.00004 2.91214 R9 2.06899 -0.00002 -0.00002 -0.00004 -0.00006 2.06893 R10 2.06756 0.00000 -0.00011 0.00006 -0.00006 2.06750 R11 2.89347 0.00003 0.00005 0.00006 0.00011 2.89358 R12 2.07424 -0.00002 -0.00006 -0.00002 -0.00008 2.07416 R13 2.07401 -0.00002 -0.00006 0.00000 -0.00006 2.07395 R14 2.06552 -0.00002 -0.00008 0.00001 -0.00007 2.06545 R15 2.06936 -0.00002 -0.00007 -0.00002 -0.00008 2.06927 R16 2.06926 -0.00002 -0.00006 -0.00002 -0.00008 2.06918 R17 2.89151 -0.00006 -0.00005 -0.00024 -0.00029 2.89122 R18 2.06661 -0.00001 -0.00009 0.00003 -0.00006 2.06655 R19 2.05762 -0.00001 0.00002 -0.00008 -0.00006 2.05756 R20 2.90992 0.00004 0.00012 0.00008 0.00020 2.91012 R21 2.06848 -0.00003 -0.00008 -0.00002 -0.00010 2.06837 R22 2.07152 0.00001 -0.00012 0.00011 -0.00002 2.07150 R23 2.89334 0.00003 0.00007 0.00004 0.00011 2.89346 R24 2.07435 -0.00003 -0.00008 -0.00002 -0.00010 2.07425 R25 2.07418 -0.00002 -0.00008 -0.00001 -0.00009 2.07410 R26 2.06552 -0.00002 -0.00008 0.00000 -0.00007 2.06545 R27 2.06916 -0.00002 -0.00006 -0.00002 -0.00008 2.06908 R28 2.06954 -0.00002 -0.00007 -0.00002 -0.00009 2.06945 R29 2.88956 -0.00005 0.00005 -0.00010 -0.00005 2.88951 R30 2.06696 0.00001 -0.00011 0.00008 -0.00003 2.06693 R31 2.05981 0.00002 -0.00014 0.00017 0.00003 2.05984 R32 2.91190 -0.00001 0.00003 -0.00008 -0.00005 2.91185 R33 2.06848 -0.00001 -0.00006 -0.00003 -0.00008 2.06840 R34 2.07027 0.00000 -0.00004 0.00004 0.00000 2.07027 R35 2.89356 0.00002 0.00003 0.00002 0.00005 2.89361 R36 2.07402 -0.00002 -0.00006 -0.00002 -0.00008 2.07394 R37 2.07405 -0.00001 -0.00007 0.00001 -0.00006 2.07399 R38 2.06552 -0.00002 -0.00009 0.00001 -0.00007 2.06545 R39 2.06923 -0.00002 -0.00006 -0.00003 -0.00009 2.06914 R40 2.06935 -0.00002 -0.00006 -0.00002 -0.00008 2.06927 R41 2.89238 -0.00008 -0.00003 -0.00019 -0.00022 2.89216 R42 2.06302 0.00001 -0.00010 0.00005 -0.00004 2.06298 R43 2.06374 -0.00001 -0.00006 0.00001 -0.00006 2.06368 R44 2.91097 0.00002 0.00013 0.00003 0.00016 2.91113 R45 2.06498 0.00001 -0.00008 0.00009 0.00001 2.06499 R46 2.06888 0.00000 -0.00008 -0.00001 -0.00010 2.06878 R47 2.89376 0.00002 0.00008 0.00002 0.00010 2.89386 R48 2.07440 -0.00002 -0.00007 -0.00002 -0.00010 2.07430 R49 2.07410 -0.00002 -0.00007 -0.00001 -0.00009 2.07401 R50 2.06554 -0.00002 -0.00007 -0.00001 -0.00008 2.06546 R51 2.06935 -0.00002 -0.00007 -0.00001 -0.00008 2.06927 R52 2.06928 -0.00002 -0.00007 -0.00001 -0.00008 2.06920 A1 1.89968 0.00000 -0.00032 0.00024 -0.00008 1.89960 A2 1.87312 -0.00002 0.00001 -0.00007 -0.00007 1.87305 A3 1.95042 0.00001 -0.00024 0.00002 -0.00022 1.95021 A4 1.88522 0.00005 0.00039 0.00001 0.00040 1.88562 A5 1.95799 -0.00002 0.00004 0.00019 0.00023 1.95822 A6 1.89438 -0.00002 0.00015 -0.00040 -0.00025 1.89413 A7 2.07261 -0.00012 -0.00017 -0.00044 -0.00060 2.07201 A8 1.83095 0.00002 -0.00018 0.00013 -0.00005 1.83090 A9 1.84598 0.00001 0.00022 -0.00033 -0.00011 1.84586 A10 1.91697 0.00006 -0.00004 0.00047 0.00043 1.91740 A11 1.90795 0.00005 0.00025 0.00010 0.00035 1.90830 A12 1.87974 -0.00002 -0.00009 0.00010 0.00000 1.87974 A13 1.91401 0.00000 -0.00002 -0.00002 -0.00004 1.91397 A14 1.94916 -0.00001 -0.00021 -0.00014 -0.00035 1.94881 A15 1.93000 0.00001 0.00025 0.00012 0.00036 1.93036 A16 1.89790 0.00000 0.00001 -0.00004 -0.00004 1.89786 A17 1.89639 0.00000 0.00003 0.00002 0.00006 1.89644 A18 1.87514 0.00000 -0.00005 0.00006 0.00000 1.87514 A19 1.96050 0.00000 0.00007 0.00001 0.00008 1.96058 A20 1.90987 -0.00001 0.00001 -0.00007 -0.00006 1.90981 A21 1.90733 0.00001 0.00003 0.00009 0.00012 1.90745 A22 1.91253 0.00000 0.00001 -0.00001 0.00000 1.91253 A23 1.91396 -0.00001 -0.00005 -0.00003 -0.00008 1.91389 A24 1.85675 0.00000 -0.00008 0.00000 -0.00008 1.85667 A25 1.93232 0.00001 -0.00003 0.00002 -0.00001 1.93232 A26 1.94359 0.00000 0.00003 -0.00001 0.00002 1.94361 A27 1.94377 0.00000 0.00004 0.00000 0.00004 1.94381 A28 1.87919 0.00000 -0.00003 -0.00001 -0.00004 1.87915 A29 1.87906 0.00000 -0.00002 0.00000 -0.00002 1.87903 A30 1.88317 0.00000 0.00001 0.00000 0.00000 1.88317 A31 2.03705 -0.00004 0.00033 -0.00042 -0.00009 2.03696 A32 1.84098 0.00004 0.00011 0.00035 0.00046 1.84144 A33 1.85442 -0.00001 -0.00009 -0.00007 -0.00017 1.85425 A34 1.92366 0.00001 -0.00004 0.00013 0.00009 1.92375 A35 1.92162 0.00001 -0.00016 0.00002 -0.00014 1.92148 A36 1.87825 -0.00001 -0.00019 0.00004 -0.00015 1.87810 A37 1.92351 0.00002 -0.00011 0.00006 -0.00005 1.92346 A38 1.93338 0.00001 0.00026 0.00006 0.00032 1.93370 A39 1.93800 -0.00001 0.00003 -0.00011 -0.00008 1.93792 A40 1.89678 -0.00002 -0.00013 -0.00006 -0.00019 1.89659 A41 1.90384 0.00000 0.00000 0.00000 0.00000 1.90383 A42 1.86693 0.00001 -0.00005 0.00005 0.00000 1.86693 A43 1.96214 0.00001 0.00006 -0.00001 0.00005 1.96218 A44 1.90788 0.00000 0.00007 0.00004 0.00011 1.90799 A45 1.90800 -0.00001 -0.00010 -0.00006 -0.00016 1.90785 A46 1.91477 -0.00001 -0.00002 -0.00004 -0.00006 1.91471 A47 1.91244 0.00000 0.00001 0.00001 0.00002 1.91246 A48 1.85554 0.00000 -0.00002 0.00005 0.00003 1.85558 A49 1.93275 0.00001 -0.00001 0.00001 0.00000 1.93275 A50 1.94341 0.00000 0.00003 0.00001 0.00004 1.94345 A51 1.94388 0.00000 0.00001 -0.00001 0.00000 1.94388 A52 1.87910 -0.00001 -0.00002 -0.00001 -0.00003 1.87906 A53 1.87931 0.00000 -0.00002 -0.00001 -0.00003 1.87928 A54 1.88263 0.00000 0.00001 0.00001 0.00002 1.88265 A55 2.04764 -0.00012 -0.00025 -0.00037 -0.00062 2.04702 A56 1.84365 0.00001 0.00027 -0.00017 0.00010 1.84375 A57 1.84412 0.00002 0.00017 -0.00039 -0.00022 1.84390 A58 1.92682 0.00007 -0.00002 0.00057 0.00056 1.92737 A59 1.91128 0.00003 0.00001 0.00008 0.00010 1.91138 A60 1.88232 -0.00001 -0.00019 0.00029 0.00010 1.88243 A61 1.91799 0.00001 0.00012 0.00014 0.00026 1.91825 A62 1.94129 0.00002 -0.00008 0.00017 0.00009 1.94139 A63 1.93681 -0.00003 -0.00006 -0.00029 -0.00035 1.93646 A64 1.89489 -0.00002 0.00017 -0.00007 0.00011 1.89500 A65 1.89924 0.00002 0.00003 0.00006 0.00009 1.89933 A66 1.87227 0.00000 -0.00018 -0.00003 -0.00021 1.87206 A67 1.96055 0.00001 0.00003 0.00007 0.00010 1.96065 A68 1.90839 0.00000 -0.00007 -0.00009 -0.00015 1.90824 A69 1.90857 0.00000 0.00004 0.00002 0.00006 1.90863 A70 1.91380 0.00000 0.00002 0.00003 0.00005 1.91385 A71 1.91273 0.00000 0.00002 -0.00001 0.00001 1.91274 A72 1.85689 0.00000 -0.00004 -0.00002 -0.00006 1.85683 A73 1.93214 0.00001 -0.00005 0.00007 0.00001 1.93215 A74 1.94371 0.00000 0.00002 -0.00003 -0.00001 1.94370 A75 1.94369 0.00000 0.00005 -0.00001 0.00003 1.94372 A76 1.87909 0.00000 0.00000 0.00000 0.00001 1.87910 A77 1.87936 -0.00001 -0.00003 -0.00002 -0.00005 1.87932 A78 1.88312 0.00000 0.00001 -0.00001 0.00000 1.88312 A79 2.06363 -0.00011 -0.00035 0.00006 -0.00030 2.06333 A80 1.84269 0.00002 0.00011 -0.00030 -0.00019 1.84250 A81 1.84810 0.00001 0.00000 -0.00010 -0.00010 1.84801 A82 1.92387 0.00005 0.00003 0.00003 0.00006 1.92393 A83 1.90231 0.00005 0.00030 0.00019 0.00049 1.90280 A84 1.87368 -0.00002 -0.00007 0.00011 0.00004 1.87372 A85 1.91544 0.00001 -0.00010 0.00010 0.00000 1.91544 A86 1.94925 0.00000 -0.00004 -0.00004 -0.00008 1.94917 A87 1.92998 0.00000 0.00017 0.00001 0.00018 1.93016 A88 1.90304 0.00000 0.00001 -0.00005 -0.00004 1.90300 A89 1.89754 0.00000 0.00006 -0.00011 -0.00005 1.89749 A90 1.86728 0.00000 -0.00010 0.00009 -0.00001 1.86727 A91 1.96064 0.00000 0.00002 0.00000 0.00002 1.96066 A92 1.91016 -0.00001 -0.00001 -0.00010 -0.00010 1.91005 A93 1.90848 0.00000 0.00002 -0.00002 0.00000 1.90848 A94 1.91225 0.00000 0.00000 0.00003 0.00002 1.91227 A95 1.91351 0.00000 -0.00001 0.00003 0.00003 1.91354 A96 1.85584 0.00000 -0.00003 0.00006 0.00003 1.85587 A97 1.93261 0.00000 -0.00001 -0.00001 -0.00002 1.93259 A98 1.94381 0.00000 0.00002 0.00000 0.00002 1.94383 A99 1.94367 0.00000 0.00003 0.00000 0.00003 1.94370 A100 1.87921 0.00000 -0.00002 0.00000 -0.00002 1.87919 A101 1.87913 0.00000 -0.00002 0.00000 -0.00003 1.87910 A102 1.88265 0.00000 0.00001 0.00002 0.00002 1.88267 D1 1.04592 -0.00001 0.00025 0.00028 0.00053 1.04645 D2 -1.10311 -0.00002 0.00057 -0.00015 0.00042 -1.10269 D3 -3.08771 -0.00001 0.00066 -0.00018 0.00048 -3.08723 D4 3.08208 0.00004 0.00055 0.00037 0.00092 3.08300 D5 0.93305 0.00003 0.00086 -0.00006 0.00080 0.93386 D6 -1.05155 0.00004 0.00095 -0.00008 0.00087 -1.05068 D7 -1.12619 0.00001 0.00059 -0.00015 0.00045 -1.12574 D8 3.00797 -0.00001 0.00091 -0.00058 0.00033 3.00830 D9 1.02337 0.00000 0.00100 -0.00060 0.00040 1.02377 D10 2.98534 0.00002 -0.00121 0.00049 -0.00072 2.98462 D11 0.84312 0.00001 -0.00147 0.00033 -0.00114 0.84198 D12 -1.14774 0.00000 -0.00126 0.00016 -0.00110 -1.14884 D13 0.95693 0.00002 -0.00125 0.00044 -0.00081 0.95612 D14 -1.18529 0.00000 -0.00151 0.00028 -0.00123 -1.18652 D15 3.10704 0.00000 -0.00131 0.00012 -0.00119 3.10584 D16 -1.13021 0.00003 -0.00171 0.00081 -0.00090 -1.13111 D17 3.01075 0.00001 -0.00197 0.00065 -0.00132 3.00943 D18 1.01989 0.00001 -0.00177 0.00049 -0.00128 1.01861 D19 1.03828 -0.00001 0.00001 -0.00203 -0.00202 1.03625 D20 -1.11722 -0.00003 -0.00003 -0.00239 -0.00242 -1.11964 D21 -3.10938 -0.00003 -0.00001 -0.00248 -0.00248 -3.11186 D22 3.08392 0.00001 -0.00016 -0.00179 -0.00195 3.08197 D23 0.92842 -0.00001 -0.00020 -0.00215 -0.00234 0.92608 D24 -1.06374 -0.00001 -0.00018 -0.00223 -0.00241 -1.06615 D25 -1.07239 0.00000 0.00020 -0.00178 -0.00158 -1.07397 D26 3.05530 -0.00001 0.00017 -0.00215 -0.00198 3.05332 D27 1.06314 -0.00002 0.00019 -0.00223 -0.00204 1.06110 D28 1.49910 0.00002 0.00079 0.00110 0.00190 1.50099 D29 -0.66270 0.00002 0.00091 0.00127 0.00218 -0.66052 D30 -2.64644 0.00002 0.00095 0.00131 0.00226 -2.64418 D31 -0.64005 0.00002 0.00135 0.00064 0.00199 -0.63805 D32 -2.80184 0.00002 0.00148 0.00081 0.00228 -2.79956 D33 1.49760 0.00002 0.00151 0.00085 0.00236 1.49996 D34 -2.72183 -0.00001 0.00075 0.00077 0.00152 -2.72031 D35 1.39956 -0.00002 0.00088 0.00094 0.00181 1.40137 D36 -0.58418 -0.00001 0.00091 0.00098 0.00189 -0.58229 D37 -3.03311 -0.00002 -0.00156 -0.00316 -0.00471 -3.03782 D38 -0.92803 -0.00003 -0.00170 -0.00331 -0.00501 -0.93304 D39 1.15912 -0.00003 -0.00174 -0.00325 -0.00499 1.15414 D40 -0.92735 -0.00003 -0.00196 -0.00291 -0.00487 -0.93222 D41 1.17773 -0.00004 -0.00211 -0.00306 -0.00517 1.17256 D42 -3.01830 -0.00004 -0.00214 -0.00300 -0.00514 -3.02345 D43 1.13155 0.00001 -0.00195 -0.00246 -0.00441 1.12714 D44 -3.04656 0.00000 -0.00209 -0.00261 -0.00470 -3.05126 D45 -0.95940 0.00001 -0.00213 -0.00255 -0.00468 -0.96408 D46 -3.10897 -0.00001 -0.00047 -0.00100 -0.00147 -3.11044 D47 -0.98074 -0.00001 -0.00041 -0.00104 -0.00145 -0.98219 D48 1.04594 -0.00001 -0.00048 -0.00103 -0.00151 1.04443 D49 1.03833 0.00000 -0.00021 -0.00079 -0.00100 1.03733 D50 -3.11662 0.00000 -0.00014 -0.00084 -0.00098 -3.11760 D51 -1.08994 0.00000 -0.00021 -0.00082 -0.00104 -1.09098 D52 -0.99759 0.00000 -0.00017 -0.00085 -0.00101 -0.99860 D53 1.13064 0.00000 -0.00010 -0.00090 -0.00099 1.12965 D54 -3.12586 0.00000 -0.00017 -0.00088 -0.00105 -3.12691 D55 -3.13726 0.00000 0.00015 0.00014 0.00029 -3.13697 D56 -1.04711 0.00000 0.00011 0.00014 0.00025 -1.04686 D57 1.05582 0.00000 0.00017 0.00012 0.00029 1.05611 D58 1.01921 0.00000 0.00008 0.00022 0.00030 1.01951 D59 3.10936 0.00000 0.00005 0.00022 0.00027 3.10963 D60 -1.07090 0.00000 0.00011 0.00021 0.00031 -1.07059 D61 -1.01277 0.00000 0.00020 0.00025 0.00044 -1.01233 D62 1.07738 0.00000 0.00016 0.00025 0.00041 1.07779 D63 -3.10288 0.00000 0.00022 0.00023 0.00045 -3.10243 D64 2.97141 -0.00001 0.00167 0.00203 0.00370 2.97511 D65 -1.21203 -0.00001 0.00159 0.00204 0.00364 -1.20840 D66 0.85980 -0.00001 0.00172 0.00207 0.00379 0.86359 D67 -1.21303 0.00002 0.00203 0.00229 0.00432 -1.20870 D68 0.88672 0.00002 0.00195 0.00230 0.00426 0.89097 D69 2.95855 0.00003 0.00208 0.00233 0.00442 2.96296 D70 0.85637 0.00002 0.00168 0.00243 0.00411 0.86047 D71 2.95611 0.00002 0.00160 0.00244 0.00404 2.96015 D72 -1.25525 0.00003 0.00173 0.00247 0.00420 -1.25105 D73 3.09553 0.00001 0.00075 0.00127 0.00201 3.09755 D74 -1.05687 0.00001 0.00081 0.00124 0.00205 -1.05482 D75 0.96763 0.00001 0.00076 0.00130 0.00206 0.96970 D76 0.97389 0.00000 0.00058 0.00119 0.00177 0.97566 D77 3.10467 0.00000 0.00064 0.00116 0.00180 3.10648 D78 -1.15401 0.00000 0.00060 0.00122 0.00182 -1.15219 D79 -1.05574 0.00001 0.00072 0.00116 0.00188 -1.05386 D80 1.07504 0.00001 0.00078 0.00114 0.00191 1.07696 D81 3.09955 0.00001 0.00073 0.00119 0.00193 3.10148 D82 3.13593 0.00000 0.00003 0.00005 0.00008 3.13601 D83 -1.05705 0.00000 0.00001 0.00006 0.00006 -1.05698 D84 1.04515 0.00000 0.00005 0.00006 0.00012 1.04526 D85 1.00906 0.00000 -0.00008 0.00003 -0.00005 1.00900 D86 3.09927 0.00000 -0.00010 0.00003 -0.00007 3.09920 D87 -1.08172 0.00000 -0.00006 0.00004 -0.00002 -1.08174 D88 -1.02188 0.00000 -0.00006 -0.00002 -0.00007 -1.02195 D89 1.06833 0.00000 -0.00007 -0.00001 -0.00009 1.06824 D90 -3.11266 0.00000 -0.00003 -0.00001 -0.00004 -3.11270 D91 3.05230 0.00000 0.00014 -0.00159 -0.00145 3.05085 D92 -1.13203 0.00000 0.00039 -0.00147 -0.00108 -1.13311 D93 0.95088 -0.00001 0.00007 -0.00159 -0.00152 0.94937 D94 -1.11824 -0.00002 0.00031 -0.00163 -0.00131 -1.11956 D95 0.98062 -0.00002 0.00056 -0.00150 -0.00094 0.97968 D96 3.06353 -0.00003 0.00024 -0.00162 -0.00138 3.06215 D97 0.95171 0.00003 0.00008 -0.00087 -0.00079 0.95092 D98 3.05057 0.00003 0.00033 -0.00075 -0.00042 3.05015 D99 -1.14971 0.00002 0.00001 -0.00086 -0.00085 -1.15056 D100 3.12221 0.00001 -0.00077 -0.00117 -0.00194 3.12027 D101 -1.03214 0.00001 -0.00077 -0.00115 -0.00192 -1.03406 D102 0.99460 0.00001 -0.00084 -0.00121 -0.00205 0.99254 D103 0.99545 -0.00001 -0.00086 -0.00143 -0.00229 0.99316 D104 3.12429 -0.00001 -0.00086 -0.00141 -0.00227 3.12202 D105 -1.13216 -0.00001 -0.00093 -0.00147 -0.00240 -1.13456 D106 -1.03698 -0.00001 -0.00076 -0.00139 -0.00214 -1.03912 D107 1.09186 -0.00001 -0.00076 -0.00137 -0.00213 1.08974 D108 3.11860 -0.00001 -0.00083 -0.00143 -0.00226 3.11634 D109 3.14002 0.00000 -0.00026 -0.00060 -0.00086 3.13916 D110 -1.05317 0.00000 -0.00028 -0.00057 -0.00084 -1.05402 D111 1.04971 0.00000 -0.00022 -0.00061 -0.00083 1.04888 D112 1.01425 0.00000 -0.00021 -0.00055 -0.00076 1.01349 D113 3.10424 0.00000 -0.00023 -0.00052 -0.00075 3.10349 D114 -1.07606 0.00000 -0.00017 -0.00056 -0.00073 -1.07679 D115 -1.01792 0.00000 -0.00018 -0.00054 -0.00072 -1.01864 D116 1.07207 0.00000 -0.00019 -0.00051 -0.00070 1.07136 D117 -3.10824 0.00000 -0.00013 -0.00055 -0.00069 -3.10892 D118 -3.06528 0.00000 -0.00040 0.00009 -0.00031 -3.06559 D119 -0.95270 0.00000 -0.00047 0.00007 -0.00041 -0.95310 D120 1.12462 0.00000 -0.00051 0.00016 -0.00036 1.12426 D121 -0.94437 -0.00002 -0.00050 -0.00024 -0.00074 -0.94511 D122 1.16821 -0.00002 -0.00058 -0.00026 -0.00084 1.16737 D123 -3.03766 -0.00002 -0.00062 -0.00018 -0.00079 -3.03845 D124 1.10785 0.00002 -0.00039 0.00002 -0.00037 1.10748 D125 -3.06275 0.00002 -0.00047 0.00000 -0.00047 -3.06322 D126 -0.98544 0.00002 -0.00051 0.00009 -0.00042 -0.98586 D127 -3.10568 0.00000 -0.00046 -0.00041 -0.00088 -3.10655 D128 -0.97750 0.00000 -0.00046 -0.00045 -0.00090 -0.97841 D129 1.04891 0.00000 -0.00048 -0.00045 -0.00093 1.04798 D130 1.03730 0.00000 -0.00036 -0.00040 -0.00075 1.03655 D131 -3.11771 0.00000 -0.00035 -0.00043 -0.00078 -3.11849 D132 -1.09130 0.00000 -0.00038 -0.00043 -0.00081 -1.09211 D133 -0.99272 0.00000 -0.00027 -0.00041 -0.00069 -0.99341 D134 1.13545 0.00000 -0.00027 -0.00045 -0.00072 1.13473 D135 -3.12132 0.00000 -0.00030 -0.00045 -0.00074 -3.12206 D136 -3.13786 0.00000 0.00005 0.00003 0.00007 -3.13778 D137 -1.04734 0.00000 0.00002 0.00002 0.00004 -1.04730 D138 1.05501 0.00000 0.00006 0.00004 0.00010 1.05511 D139 1.01835 0.00000 0.00004 0.00013 0.00017 1.01852 D140 3.10886 0.00000 0.00002 0.00012 0.00014 3.10900 D141 -1.07197 0.00000 0.00006 0.00014 0.00020 -1.07177 D142 -1.01213 0.00000 0.00008 0.00003 0.00011 -1.01201 D143 1.07839 0.00000 0.00006 0.00002 0.00008 1.07847 D144 -3.10245 0.00000 0.00010 0.00004 0.00014 -3.10230 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.019833 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-1.374656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356291 -0.016923 -0.260947 2 6 0 -0.422620 -1.469541 -0.754967 3 6 0 0.872396 -2.276267 -0.839195 4 1 0 -0.888098 -1.409664 -1.743164 5 1 0 -1.121323 -1.976909 -0.089679 6 6 0 0.590738 -3.642100 -1.494915 7 1 0 1.635692 -1.755083 -1.426049 8 1 0 1.285835 -2.446034 0.159426 9 6 0 1.842666 -4.520508 -1.570421 10 1 0 -0.191429 -4.164313 -0.929029 11 1 0 0.189325 -3.483894 -2.504032 12 1 0 1.614380 -5.479102 -2.043292 13 1 0 2.632229 -4.039985 -2.157566 14 1 0 2.244402 -4.729229 -0.573433 15 6 0 0.551659 0.783306 -1.198853 16 6 0 0.579174 2.300137 -1.000677 17 1 0 0.214137 0.540277 -2.210244 18 1 0 1.552546 0.372062 -1.077939 19 6 0 1.702885 2.926816 -1.846876 20 1 0 -0.374324 2.748141 -1.297563 21 1 0 0.738693 2.556425 0.053129 22 6 0 1.736768 4.453443 -1.734255 23 1 0 2.668953 2.511012 -1.532803 24 1 0 1.569972 2.638435 -2.897504 25 1 0 2.546444 4.868337 -2.339985 26 1 0 0.799405 4.899738 -2.082101 27 1 0 1.897835 4.773872 -0.699540 28 6 0 -1.776723 0.566116 -0.360750 29 6 0 -2.878867 -0.132702 0.436093 30 1 0 -2.019949 0.569168 -1.427133 31 1 0 -1.692681 1.602657 -0.034156 32 6 0 -4.194535 0.660801 0.319041 33 1 0 -3.050696 -1.149010 0.067810 34 1 0 -2.606892 -0.212073 1.494367 35 6 0 -5.346605 -0.007929 1.074161 36 1 0 -4.041420 1.677056 0.704072 37 1 0 -4.461745 0.767904 -0.740041 38 1 0 -6.264460 0.577268 0.975632 39 1 0 -5.549026 -1.011392 0.685592 40 1 0 -5.123643 -0.099394 2.142323 41 6 0 0.104431 0.066069 1.205028 42 6 0 1.607761 0.091231 1.490845 43 1 0 -0.361145 -0.784218 1.707041 44 1 0 -0.350166 0.972525 1.610317 45 6 0 1.848827 0.065585 3.012155 46 1 0 2.119719 -0.759501 1.034507 47 1 0 2.062991 0.997321 1.078232 48 6 0 3.336724 0.138683 3.366978 49 1 0 1.317636 0.904335 3.480368 50 1 0 1.413582 -0.849425 3.433896 51 1 0 3.477652 0.114815 4.450585 52 1 0 3.890431 -0.704603 2.941150 53 1 0 3.791097 1.062108 2.993085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870077 0.2647699 0.2077435 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9638384851 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000644 -0.000239 0.001644 Ang= -0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -685.986498591 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000011589 0.000017740 -0.000075638 2 6 -0.000032976 -0.000025088 0.000019265 3 6 0.000049881 0.000024185 -0.000015095 4 1 0.000016776 -0.000010463 -0.000005168 5 1 -0.000002699 0.000006354 0.000006454 6 6 -0.000020483 0.000003675 -0.000007893 7 1 -0.000007885 -0.000010673 -0.000005421 8 1 0.000000749 0.000014853 -0.000004494 9 6 0.000002953 -0.000003871 -0.000005711 10 1 0.000004689 0.000004344 0.000014018 11 1 -0.000002581 0.000003301 -0.000004353 12 1 -0.000010379 0.000002661 -0.000000981 13 1 0.000002289 -0.000005648 -0.000001463 14 1 0.000003008 0.000002826 0.000005669 15 6 0.000010866 0.000012784 0.000020854 16 6 -0.000011919 -0.000004793 -0.000000406 17 1 -0.000000066 0.000005231 -0.000017944 18 1 -0.000018411 0.000007871 0.000018940 19 6 0.000003467 0.000003411 -0.000001009 20 1 -0.000004166 -0.000000267 -0.000008323 21 1 0.000007973 -0.000000233 0.000017005 22 6 -0.000009915 0.000006884 0.000007178 23 1 -0.000003633 -0.000001232 0.000006250 24 1 0.000002803 -0.000001834 -0.000008937 25 1 -0.000000293 -0.000010107 -0.000002208 26 1 0.000002175 0.000004052 -0.000005359 27 1 0.000003861 0.000001842 0.000006076 28 6 -0.000047399 -0.000003236 0.000073023 29 6 0.000001411 -0.000026242 -0.000005019 30 1 -0.000004715 -0.000016762 -0.000004918 31 1 0.000022378 0.000025648 0.000006176 32 6 0.000000544 -0.000009947 0.000012210 33 1 -0.000000849 0.000016238 -0.000017560 34 1 0.000012265 -0.000004115 0.000006314 35 6 0.000005078 -0.000011259 -0.000000681 36 1 0.000006364 0.000002587 -0.000007713 37 1 -0.000006361 -0.000002556 -0.000004962 38 1 0.000005872 0.000006869 -0.000006200 39 1 -0.000005346 0.000000740 -0.000002591 40 1 0.000000340 0.000001438 0.000008328 41 6 0.000010382 -0.000029702 0.000028022 42 6 0.000003870 0.000028527 -0.000017041 43 1 -0.000019719 0.000006682 -0.000002225 44 1 0.000008970 -0.000010066 -0.000006836 45 6 0.000001995 -0.000009725 0.000006905 46 1 -0.000000256 -0.000008994 0.000007814 47 1 0.000013232 -0.000008967 -0.000011862 48 6 -0.000006830 0.000005696 -0.000013823 49 1 0.000007076 -0.000001663 -0.000002779 50 1 -0.000005659 0.000005257 0.000001550 51 1 0.000003661 0.000005859 0.000004538 52 1 -0.000007315 -0.000003244 0.000001101 53 1 0.000003337 -0.000006869 -0.000003074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075638 RMS 0.000014365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060481 RMS 0.000009819 Search for a local minimum. Step number 13 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.31D-06 DEPred=-1.37D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.6824D+00 7.1834D-02 Trust test= 1.68D+00 RLast= 2.39D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00156 0.00277 0.00577 0.00579 0.00588 Eigenvalues --- 0.00592 0.00675 0.00677 0.00677 0.00677 Eigenvalues --- 0.00679 0.00683 0.00740 0.00759 0.00817 Eigenvalues --- 0.01226 0.03411 0.03601 0.03748 0.03757 Eigenvalues --- 0.03760 0.03761 0.03831 0.03942 0.03976 Eigenvalues --- 0.04000 0.04040 0.04304 0.04945 0.04993 Eigenvalues --- 0.05013 0.05022 0.05024 0.05026 0.05032 Eigenvalues --- 0.05053 0.05084 0.05092 0.05112 0.05168 Eigenvalues --- 0.05662 0.05662 0.05663 0.05664 0.05744 Eigenvalues --- 0.05744 0.05747 0.05748 0.06354 0.06650 Eigenvalues --- 0.07058 0.08005 0.08029 0.08199 0.08248 Eigenvalues --- 0.08425 0.08427 0.08429 0.08442 0.09127 Eigenvalues --- 0.09410 0.09494 0.09728 0.11805 0.11871 Eigenvalues --- 0.11950 0.11986 0.12227 0.12232 0.12239 Eigenvalues --- 0.12250 0.12734 0.12799 0.12967 0.13010 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16118 0.17076 0.19448 0.21425 Eigenvalues --- 0.21849 0.21889 0.21893 0.21902 0.21905 Eigenvalues --- 0.22019 0.22083 0.24550 0.28189 0.28451 Eigenvalues --- 0.30336 0.30628 0.30914 0.30929 0.30988 Eigenvalues --- 0.31229 0.31326 0.31342 0.31350 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31351 0.31353 Eigenvalues --- 0.31383 0.31395 0.31426 0.31465 0.31481 Eigenvalues --- 0.31614 0.31661 0.31680 0.31687 0.31692 Eigenvalues --- 0.31736 0.31778 0.31853 0.31873 0.31875 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31880 0.31887 0.31895 0.31903 Eigenvalues --- 0.31904 0.31904 0.31984 0.32141 0.32320 Eigenvalues --- 0.32720 0.32909 0.33356 0.35125 0.37192 Eigenvalues --- 0.39067 0.41404 0.52312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.56121295D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25345 -0.24413 -0.09350 0.07514 0.00903 Iteration 1 RMS(Cart)= 0.00155330 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90216 -0.00001 0.00008 0.00002 0.00010 2.90226 R2 2.89345 -0.00004 0.00001 -0.00009 -0.00008 2.89336 R3 2.90767 -0.00006 -0.00009 -0.00011 -0.00020 2.90747 R4 2.90811 -0.00001 0.00011 0.00003 0.00014 2.90825 R5 2.88762 -0.00004 -0.00008 -0.00010 -0.00018 2.88743 R6 2.06732 0.00000 -0.00001 0.00000 -0.00001 2.06731 R7 2.05990 0.00001 -0.00003 0.00004 0.00001 2.05991 R8 2.91214 0.00002 0.00002 0.00004 0.00006 2.91220 R9 2.06893 0.00001 0.00000 0.00002 0.00002 2.06895 R10 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06748 R11 2.89358 0.00000 0.00003 0.00000 0.00003 2.89361 R12 2.07416 0.00000 -0.00002 0.00001 0.00000 2.07415 R13 2.07395 0.00000 -0.00001 0.00001 0.00000 2.07395 R14 2.06545 0.00001 -0.00001 0.00003 0.00002 2.06547 R15 2.06927 0.00001 -0.00002 0.00003 0.00001 2.06928 R16 2.06918 0.00001 -0.00002 0.00003 0.00001 2.06919 R17 2.89122 -0.00001 -0.00008 0.00002 -0.00005 2.89117 R18 2.06655 0.00001 -0.00001 0.00003 0.00002 2.06657 R19 2.05756 0.00002 -0.00001 0.00006 0.00005 2.05761 R20 2.91012 -0.00001 0.00005 -0.00003 0.00002 2.91014 R21 2.06837 0.00001 -0.00003 0.00004 0.00001 2.06838 R22 2.07150 0.00002 0.00002 -0.00001 0.00000 2.07151 R23 2.89346 0.00000 0.00002 -0.00002 0.00001 2.89346 R24 2.07425 0.00001 -0.00002 0.00003 0.00001 2.07425 R25 2.07410 0.00000 -0.00002 0.00002 0.00000 2.07410 R26 2.06545 0.00001 -0.00001 0.00003 0.00002 2.06546 R27 2.06908 0.00001 -0.00002 0.00003 0.00001 2.06909 R28 2.06945 0.00001 -0.00002 0.00003 0.00001 2.06946 R29 2.88951 -0.00003 -0.00001 -0.00011 -0.00012 2.88939 R30 2.06693 0.00001 0.00001 0.00002 0.00003 2.06696 R31 2.05984 0.00002 0.00002 0.00003 0.00005 2.05989 R32 2.91185 0.00000 -0.00002 0.00000 -0.00002 2.91183 R33 2.06840 0.00000 -0.00002 0.00002 0.00000 2.06840 R34 2.07027 0.00001 0.00000 0.00004 0.00003 2.07031 R35 2.89361 0.00000 0.00001 -0.00002 -0.00001 2.89360 R36 2.07394 0.00000 -0.00002 0.00002 0.00001 2.07395 R37 2.07399 0.00001 -0.00001 0.00003 0.00001 2.07401 R38 2.06545 0.00001 -0.00001 0.00003 0.00002 2.06546 R39 2.06914 0.00001 -0.00002 0.00003 0.00001 2.06915 R40 2.06927 0.00001 -0.00002 0.00003 0.00001 2.06928 R41 2.89216 -0.00002 -0.00008 -0.00001 -0.00009 2.89207 R42 2.06298 0.00002 0.00000 0.00004 0.00004 2.06301 R43 2.06368 0.00001 -0.00001 0.00002 0.00001 2.06369 R44 2.91113 -0.00001 0.00004 -0.00002 0.00001 2.91114 R45 2.06499 0.00001 0.00002 0.00000 0.00001 2.06500 R46 2.06878 0.00002 -0.00001 0.00002 0.00001 2.06880 R47 2.89386 -0.00001 0.00002 -0.00004 -0.00002 2.89384 R48 2.07430 0.00001 -0.00002 0.00003 0.00001 2.07431 R49 2.07401 0.00001 -0.00002 0.00003 0.00001 2.07402 R50 2.06546 0.00001 -0.00002 0.00003 0.00001 2.06547 R51 2.06927 0.00001 -0.00002 0.00003 0.00001 2.06928 R52 2.06920 0.00001 -0.00002 0.00003 0.00001 2.06921 A1 1.89960 0.00000 -0.00014 0.00012 -0.00001 1.89958 A2 1.87305 0.00000 0.00005 0.00007 0.00012 1.87317 A3 1.95021 0.00002 -0.00004 0.00001 -0.00003 1.95017 A4 1.88562 0.00001 0.00017 -0.00016 0.00002 1.88564 A5 1.95822 -0.00002 0.00000 -0.00011 -0.00011 1.95811 A6 1.89413 0.00000 -0.00003 0.00006 0.00003 1.89416 A7 2.07201 -0.00001 -0.00025 0.00008 -0.00018 2.07183 A8 1.83090 0.00000 0.00001 -0.00010 -0.00010 1.83080 A9 1.84586 0.00000 -0.00002 0.00002 0.00000 1.84586 A10 1.91740 0.00001 0.00016 -0.00001 0.00014 1.91754 A11 1.90830 0.00000 0.00009 -0.00005 0.00004 1.90834 A12 1.87974 0.00000 0.00003 0.00008 0.00011 1.87985 A13 1.91397 0.00001 -0.00001 0.00007 0.00006 1.91403 A14 1.94881 -0.00001 -0.00010 0.00002 -0.00008 1.94874 A15 1.93036 0.00000 0.00007 -0.00005 0.00002 1.93038 A16 1.89786 0.00000 0.00001 -0.00003 -0.00003 1.89783 A17 1.89644 -0.00001 0.00002 -0.00010 -0.00008 1.89636 A18 1.87514 0.00001 0.00001 0.00009 0.00010 1.87524 A19 1.96058 -0.00001 0.00001 -0.00003 -0.00002 1.96056 A20 1.90981 0.00000 -0.00003 -0.00006 -0.00009 1.90972 A21 1.90745 0.00001 0.00005 0.00004 0.00008 1.90753 A22 1.91253 0.00000 0.00000 0.00001 0.00001 1.91254 A23 1.91389 0.00000 -0.00002 -0.00001 -0.00003 1.91386 A24 1.85667 0.00000 -0.00001 0.00006 0.00005 1.85672 A25 1.93232 0.00000 0.00000 0.00001 0.00001 1.93232 A26 1.94361 0.00000 0.00000 -0.00001 -0.00001 1.94360 A27 1.94381 0.00000 0.00001 -0.00002 -0.00001 1.94381 A28 1.87915 0.00000 -0.00001 0.00001 0.00001 1.87916 A29 1.87903 0.00000 -0.00001 0.00001 0.00000 1.87904 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 2.03696 -0.00001 0.00000 -0.00005 -0.00005 2.03692 A32 1.84144 0.00000 0.00015 -0.00019 -0.00003 1.84141 A33 1.85425 -0.00001 -0.00010 0.00000 -0.00010 1.85415 A34 1.92375 0.00001 0.00005 -0.00009 -0.00004 1.92371 A35 1.92148 0.00001 -0.00006 0.00022 0.00015 1.92163 A36 1.87810 0.00000 -0.00004 0.00011 0.00007 1.87817 A37 1.92346 0.00002 -0.00001 0.00008 0.00008 1.92353 A38 1.93370 0.00000 0.00007 0.00001 0.00008 1.93379 A39 1.93792 -0.00001 -0.00001 -0.00004 -0.00006 1.93786 A40 1.89659 -0.00001 -0.00006 -0.00002 -0.00008 1.89650 A41 1.90383 -0.00001 -0.00001 -0.00005 -0.00006 1.90378 A42 1.86693 0.00001 0.00002 0.00001 0.00003 1.86697 A43 1.96218 -0.00001 0.00000 -0.00005 -0.00005 1.96214 A44 1.90799 0.00000 0.00003 0.00001 0.00004 1.90803 A45 1.90785 0.00000 -0.00004 0.00001 -0.00003 1.90782 A46 1.91471 0.00000 -0.00002 0.00000 -0.00001 1.91470 A47 1.91246 0.00000 0.00001 -0.00001 0.00000 1.91246 A48 1.85558 0.00000 0.00001 0.00004 0.00005 1.85563 A49 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A50 1.94345 0.00000 0.00001 0.00000 0.00001 1.94346 A51 1.94388 0.00000 0.00000 -0.00001 -0.00001 1.94387 A52 1.87906 0.00000 -0.00001 0.00001 0.00000 1.87906 A53 1.87928 0.00000 -0.00001 0.00001 0.00001 1.87928 A54 1.88265 0.00000 0.00000 0.00000 0.00000 1.88265 A55 2.04702 0.00006 -0.00002 0.00015 0.00013 2.04715 A56 1.84375 -0.00003 -0.00002 0.00002 0.00000 1.84376 A57 1.84390 0.00000 -0.00008 0.00010 0.00001 1.84391 A58 1.92737 0.00000 0.00016 -0.00003 0.00012 1.92750 A59 1.91138 -0.00003 -0.00007 -0.00022 -0.00029 1.91109 A60 1.88243 0.00001 0.00004 -0.00002 0.00001 1.88244 A61 1.91825 -0.00002 0.00005 -0.00011 -0.00006 1.91819 A62 1.94139 0.00002 0.00014 0.00006 0.00020 1.94158 A63 1.93646 -0.00001 -0.00013 -0.00002 -0.00015 1.93632 A64 1.89500 -0.00001 -0.00003 -0.00007 -0.00010 1.89490 A65 1.89933 0.00001 0.00001 0.00004 0.00004 1.89938 A66 1.87206 0.00000 -0.00004 0.00011 0.00007 1.87213 A67 1.96065 -0.00001 0.00002 -0.00004 -0.00002 1.96063 A68 1.90824 0.00001 -0.00002 0.00008 0.00006 1.90830 A69 1.90863 0.00000 0.00000 -0.00001 -0.00001 1.90862 A70 1.91385 0.00000 0.00000 -0.00001 0.00000 1.91384 A71 1.91274 0.00000 0.00001 -0.00002 -0.00002 1.91272 A72 1.85683 0.00000 -0.00001 0.00000 -0.00001 1.85682 A73 1.93215 0.00000 0.00001 0.00001 0.00002 1.93217 A74 1.94370 0.00000 0.00000 -0.00001 -0.00001 1.94369 A75 1.94372 0.00000 0.00000 -0.00001 -0.00001 1.94371 A76 1.87910 0.00000 0.00000 0.00000 0.00000 1.87910 A77 1.87932 0.00000 -0.00001 0.00001 0.00000 1.87932 A78 1.88312 0.00000 0.00000 0.00000 -0.00001 1.88311 A79 2.06333 0.00000 -0.00009 0.00006 -0.00004 2.06329 A80 1.84250 -0.00001 -0.00006 0.00002 -0.00005 1.84246 A81 1.84801 0.00000 -0.00002 -0.00012 -0.00014 1.84787 A82 1.92393 0.00002 0.00006 0.00005 0.00011 1.92405 A83 1.90280 -0.00001 0.00009 -0.00008 0.00001 1.90281 A84 1.87372 0.00001 0.00003 0.00008 0.00011 1.87383 A85 1.91544 0.00001 0.00001 0.00001 0.00003 1.91547 A86 1.94917 0.00001 -0.00002 0.00010 0.00008 1.94925 A87 1.93016 -0.00001 0.00002 -0.00003 -0.00001 1.93014 A88 1.90300 0.00000 0.00000 -0.00001 -0.00001 1.90299 A89 1.89749 0.00000 -0.00002 -0.00002 -0.00004 1.89745 A90 1.86727 0.00000 0.00001 -0.00005 -0.00004 1.86723 A91 1.96066 -0.00001 0.00000 -0.00006 -0.00006 1.96061 A92 1.91005 0.00000 -0.00003 0.00000 -0.00004 1.91002 A93 1.90848 0.00000 0.00000 0.00003 0.00004 1.90851 A94 1.91227 0.00000 0.00001 0.00000 0.00001 1.91228 A95 1.91354 0.00000 0.00001 0.00001 0.00002 1.91356 A96 1.85587 0.00000 0.00001 0.00002 0.00004 1.85591 A97 1.93259 0.00000 -0.00001 -0.00002 -0.00002 1.93256 A98 1.94383 0.00000 0.00000 -0.00001 -0.00001 1.94382 A99 1.94370 0.00000 0.00001 -0.00001 0.00000 1.94370 A100 1.87919 0.00000 0.00000 0.00002 0.00002 1.87920 A101 1.87910 0.00000 -0.00001 0.00002 0.00001 1.87911 A102 1.88267 0.00000 0.00000 0.00000 0.00001 1.88268 D1 1.04645 -0.00001 0.00044 -0.00033 0.00010 1.04655 D2 -1.10269 -0.00001 0.00040 -0.00028 0.00011 -1.10258 D3 -3.08723 -0.00001 0.00036 -0.00033 0.00003 -3.08719 D4 3.08300 0.00000 0.00059 -0.00041 0.00018 3.08318 D5 0.93386 0.00000 0.00055 -0.00036 0.00019 0.93405 D6 -1.05068 0.00000 0.00052 -0.00041 0.00011 -1.05057 D7 -1.12574 0.00001 0.00057 -0.00029 0.00028 -1.12547 D8 3.00830 0.00001 0.00053 -0.00024 0.00029 3.00859 D9 1.02377 0.00001 0.00050 -0.00029 0.00021 1.02397 D10 2.98462 0.00001 0.00042 -0.00007 0.00035 2.98496 D11 0.84198 0.00001 0.00023 0.00023 0.00045 0.84243 D12 -1.14884 0.00001 0.00025 0.00018 0.00043 -1.14841 D13 0.95612 0.00001 0.00034 -0.00014 0.00021 0.95632 D14 -1.18652 0.00001 0.00015 0.00016 0.00031 -1.18621 D15 3.10584 0.00001 0.00018 0.00012 0.00029 3.10614 D16 -1.13111 0.00001 0.00026 -0.00005 0.00022 -1.13090 D17 3.00943 0.00001 0.00008 0.00025 0.00033 3.00976 D18 1.01861 0.00001 0.00010 0.00021 0.00031 1.01892 D19 1.03625 0.00001 0.00001 -0.00072 -0.00071 1.03554 D20 -1.11964 0.00000 -0.00017 -0.00080 -0.00097 -1.12060 D21 -3.11186 0.00000 -0.00016 -0.00083 -0.00099 -3.11285 D22 3.08197 0.00001 -0.00004 -0.00062 -0.00066 3.08131 D23 0.92608 0.00000 -0.00022 -0.00070 -0.00091 0.92516 D24 -1.06615 0.00000 -0.00021 -0.00073 -0.00094 -1.06709 D25 -1.07397 -0.00001 0.00004 -0.00080 -0.00076 -1.07474 D26 3.05332 -0.00002 -0.00013 -0.00088 -0.00102 3.05231 D27 1.06110 -0.00002 -0.00013 -0.00091 -0.00104 1.06006 D28 1.50099 0.00001 0.00043 0.00044 0.00087 1.50186 D29 -0.66052 0.00000 0.00047 0.00032 0.00078 -0.65973 D30 -2.64418 0.00000 0.00047 0.00027 0.00074 -2.64344 D31 -0.63805 0.00002 0.00064 0.00035 0.00099 -0.63706 D32 -2.79956 0.00001 0.00068 0.00023 0.00091 -2.79866 D33 1.49996 0.00000 0.00068 0.00018 0.00086 1.50083 D34 -2.72031 0.00002 0.00044 0.00057 0.00101 -2.71929 D35 1.40137 0.00001 0.00048 0.00045 0.00093 1.40230 D36 -0.58229 0.00000 0.00049 0.00040 0.00089 -0.58140 D37 -3.03782 -0.00001 -0.00123 -0.00077 -0.00201 -3.03983 D38 -0.93304 -0.00001 -0.00129 -0.00076 -0.00205 -0.93509 D39 1.15414 0.00000 -0.00129 -0.00066 -0.00195 1.15218 D40 -0.93222 -0.00001 -0.00128 -0.00087 -0.00215 -0.93437 D41 1.17256 -0.00001 -0.00134 -0.00085 -0.00219 1.17037 D42 -3.02345 -0.00001 -0.00134 -0.00076 -0.00210 -3.02554 D43 1.12714 0.00000 -0.00110 -0.00082 -0.00191 1.12523 D44 -3.05126 0.00000 -0.00115 -0.00080 -0.00195 -3.05322 D45 -0.96408 0.00000 -0.00116 -0.00070 -0.00186 -0.96594 D46 -3.11044 -0.00001 -0.00053 -0.00085 -0.00138 -3.11182 D47 -0.98219 -0.00001 -0.00054 -0.00090 -0.00144 -0.98364 D48 1.04443 0.00000 -0.00054 -0.00084 -0.00139 1.04304 D49 1.03733 -0.00001 -0.00041 -0.00089 -0.00130 1.03603 D50 -3.11760 -0.00001 -0.00042 -0.00095 -0.00137 -3.11897 D51 -1.09098 0.00000 -0.00043 -0.00089 -0.00131 -1.09229 D52 -0.99860 -0.00001 -0.00043 -0.00093 -0.00136 -0.99997 D53 1.12965 -0.00001 -0.00045 -0.00098 -0.00143 1.12822 D54 -3.12691 -0.00001 -0.00045 -0.00092 -0.00137 -3.12829 D55 -3.13697 0.00000 0.00001 -0.00010 -0.00009 -3.13706 D56 -1.04686 0.00000 0.00001 -0.00008 -0.00008 -1.04694 D57 1.05611 0.00000 0.00001 -0.00011 -0.00009 1.05602 D58 1.01951 0.00000 0.00004 -0.00001 0.00003 1.01955 D59 3.10963 0.00000 0.00003 0.00001 0.00004 3.10967 D60 -1.07059 0.00000 0.00004 -0.00001 0.00003 -1.07056 D61 -1.01233 0.00000 0.00007 -0.00008 -0.00001 -1.01234 D62 1.07779 0.00000 0.00006 -0.00007 -0.00001 1.07778 D63 -3.10243 0.00000 0.00007 -0.00009 -0.00002 -3.10245 D64 2.97511 0.00000 0.00075 0.00051 0.00126 2.97637 D65 -1.20840 0.00000 0.00072 0.00054 0.00126 -1.20714 D66 0.86359 0.00000 0.00078 0.00054 0.00132 0.86491 D67 -1.20870 0.00000 0.00100 0.00015 0.00115 -1.20755 D68 0.89097 0.00000 0.00097 0.00018 0.00115 0.89212 D69 2.96296 0.00000 0.00103 0.00018 0.00121 2.96417 D70 0.86047 0.00001 0.00094 0.00036 0.00131 0.86178 D71 2.96015 0.00001 0.00091 0.00040 0.00131 2.96146 D72 -1.25105 0.00001 0.00097 0.00040 0.00136 -1.24968 D73 3.09755 0.00001 0.00059 0.00059 0.00118 3.09872 D74 -1.05482 0.00000 0.00059 0.00057 0.00116 -1.05367 D75 0.96970 0.00001 0.00060 0.00062 0.00123 0.97092 D76 0.97566 0.00000 0.00054 0.00053 0.00108 0.97674 D77 3.10648 0.00000 0.00055 0.00051 0.00106 3.10754 D78 -1.15219 0.00000 0.00056 0.00057 0.00113 -1.15106 D79 -1.05386 0.00000 0.00056 0.00056 0.00112 -1.05274 D80 1.07696 0.00000 0.00056 0.00054 0.00110 1.07806 D81 3.10148 0.00000 0.00058 0.00059 0.00117 3.10265 D82 3.13601 0.00000 0.00007 0.00017 0.00024 3.13624 D83 -1.05698 0.00000 0.00007 0.00017 0.00024 -1.05675 D84 1.04526 0.00000 0.00008 0.00016 0.00024 1.04550 D85 1.00900 0.00000 0.00004 0.00018 0.00023 1.00923 D86 3.09920 0.00000 0.00004 0.00018 0.00022 3.09942 D87 -1.08174 0.00000 0.00005 0.00017 0.00022 -1.08152 D88 -1.02195 0.00000 0.00003 0.00014 0.00017 -1.02178 D89 1.06824 0.00000 0.00003 0.00014 0.00017 1.06841 D90 -3.11270 0.00000 0.00004 0.00013 0.00017 -3.11252 D91 3.05085 0.00001 0.00032 -0.00067 -0.00035 3.05050 D92 -1.13311 -0.00001 0.00041 -0.00079 -0.00039 -1.13349 D93 0.94937 0.00001 0.00036 -0.00063 -0.00027 0.94910 D94 -1.11956 0.00001 0.00041 -0.00055 -0.00015 -1.11970 D95 0.97968 -0.00001 0.00050 -0.00068 -0.00018 0.97949 D96 3.06215 0.00001 0.00045 -0.00051 -0.00007 3.06208 D97 0.95092 0.00000 0.00050 -0.00073 -0.00023 0.95068 D98 3.05015 -0.00001 0.00059 -0.00086 -0.00027 3.04988 D99 -1.15056 0.00000 0.00054 -0.00069 -0.00015 -1.15071 D100 3.12027 0.00001 -0.00009 -0.00012 -0.00021 3.12005 D101 -1.03406 0.00001 -0.00009 -0.00010 -0.00019 -1.03425 D102 0.99254 0.00001 -0.00012 -0.00006 -0.00017 0.99237 D103 0.99316 0.00000 -0.00028 -0.00007 -0.00036 0.99281 D104 3.12202 0.00000 -0.00028 -0.00006 -0.00033 3.12169 D105 -1.13456 0.00000 -0.00030 -0.00001 -0.00031 -1.13487 D106 -1.03912 0.00000 -0.00022 -0.00019 -0.00041 -1.03953 D107 1.08974 0.00000 -0.00021 -0.00017 -0.00038 1.08936 D108 3.11634 0.00000 -0.00024 -0.00012 -0.00036 3.11598 D109 3.13916 0.00000 -0.00017 -0.00023 -0.00039 3.13877 D110 -1.05402 0.00000 -0.00016 -0.00022 -0.00039 -1.05441 D111 1.04888 0.00000 -0.00016 -0.00024 -0.00041 1.04848 D112 1.01349 0.00000 -0.00016 -0.00030 -0.00046 1.01304 D113 3.10349 0.00000 -0.00015 -0.00029 -0.00045 3.10305 D114 -1.07679 0.00000 -0.00016 -0.00031 -0.00047 -1.07726 D115 -1.01864 0.00000 -0.00015 -0.00028 -0.00043 -1.01907 D116 1.07136 0.00000 -0.00014 -0.00028 -0.00042 1.07094 D117 -3.10892 0.00000 -0.00015 -0.00030 -0.00044 -3.10936 D118 -3.06559 -0.00001 -0.00015 -0.00031 -0.00046 -3.06605 D119 -0.95310 -0.00001 -0.00015 -0.00025 -0.00041 -0.95351 D120 1.12426 -0.00001 -0.00014 -0.00027 -0.00041 1.12385 D121 -0.94511 0.00000 -0.00025 -0.00020 -0.00046 -0.94557 D122 1.16737 0.00000 -0.00026 -0.00014 -0.00040 1.16697 D123 -3.03845 0.00000 -0.00025 -0.00016 -0.00041 -3.03886 D124 1.10748 0.00001 -0.00012 -0.00013 -0.00025 1.10723 D125 -3.06322 0.00001 -0.00013 -0.00007 -0.00020 -3.06342 D126 -0.98586 0.00001 -0.00012 -0.00009 -0.00021 -0.98606 D127 -3.10655 0.00000 -0.00029 -0.00010 -0.00038 -3.10694 D128 -0.97841 0.00000 -0.00030 -0.00014 -0.00043 -0.97884 D129 1.04798 0.00000 -0.00030 -0.00009 -0.00039 1.04759 D130 1.03655 0.00000 -0.00027 -0.00022 -0.00049 1.03606 D131 -3.11849 -0.00001 -0.00028 -0.00026 -0.00054 -3.11904 D132 -1.09211 0.00000 -0.00028 -0.00021 -0.00050 -1.09260 D133 -0.99341 0.00000 -0.00027 -0.00014 -0.00041 -0.99382 D134 1.13473 0.00000 -0.00028 -0.00019 -0.00046 1.13427 D135 -3.12206 0.00000 -0.00028 -0.00014 -0.00042 -3.12248 D136 -3.13778 0.00000 -0.00002 -0.00008 -0.00010 -3.13789 D137 -1.04730 0.00000 -0.00003 -0.00007 -0.00010 -1.04740 D138 1.05511 0.00000 -0.00002 -0.00008 -0.00010 1.05501 D139 1.01852 0.00000 0.00001 -0.00004 -0.00003 1.01849 D140 3.10900 0.00000 0.00001 -0.00003 -0.00002 3.10898 D141 -1.07177 0.00000 0.00002 -0.00004 -0.00002 -1.07179 D142 -1.01201 0.00000 -0.00001 -0.00007 -0.00009 -1.01210 D143 1.07847 0.00000 -0.00002 -0.00006 -0.00008 1.07839 D144 -3.10230 0.00000 -0.00001 -0.00007 -0.00008 -3.10239 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008067 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-2.376458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356498 -0.016839 -0.260938 2 6 0 -0.424346 -1.469437 -0.754976 3 6 0 0.869914 -2.277182 -0.839322 4 1 0 -0.889916 -1.408985 -1.743089 5 1 0 -1.123393 -1.976140 -0.089536 6 6 0 0.586603 -3.643988 -1.492374 7 1 0 1.632838 -1.757501 -1.428011 8 1 0 1.284381 -2.445587 0.159092 9 6 0 1.838314 -4.522587 -1.569530 10 1 0 -0.194220 -4.165262 -0.923777 11 1 0 0.182806 -3.487329 -2.500782 12 1 0 1.608852 -5.481910 -2.040369 13 1 0 2.626486 -4.043000 -2.159312 14 1 0 2.242433 -4.729776 -0.573179 15 6 0 0.551955 0.782490 -1.199053 16 6 0 0.581295 2.299212 -1.000527 17 1 0 0.213601 0.540130 -2.210338 18 1 0 1.552379 0.369897 -1.078653 19 6 0 1.704174 2.925121 -1.848416 20 1 0 -0.372232 2.748318 -1.295668 21 1 0 0.742900 2.555005 0.053083 22 6 0 1.740644 4.451561 -1.734039 23 1 0 2.670286 2.507471 -1.536927 24 1 0 1.568495 2.638210 -2.899091 25 1 0 2.549509 4.865959 -2.341206 26 1 0 0.803130 4.899705 -2.079111 27 1 0 1.904664 4.770488 -0.699317 28 6 0 -1.776259 0.567641 -0.360194 29 6 0 -2.879113 -0.130473 0.436166 30 1 0 -2.019485 0.571924 -1.426589 31 1 0 -1.691222 1.603815 -0.032607 32 6 0 -4.193731 0.664881 0.320024 33 1 0 -3.052486 -1.146234 0.067100 34 1 0 -2.606945 -0.211024 1.494320 35 6 0 -5.346635 -0.003177 1.074462 36 1 0 -4.039326 1.680540 0.706122 37 1 0 -4.460850 0.773448 -0.738939 38 1 0 -6.263654 0.583516 0.976957 39 1 0 -5.550624 -1.005801 0.684537 40 1 0 -5.123566 -0.096468 2.142451 41 6 0 0.104940 0.065663 1.204916 42 6 0 1.608368 0.090605 1.489970 43 1 0 -0.360575 -0.784719 1.706868 44 1 0 -0.349352 0.972136 1.610526 45 6 0 1.850228 0.065135 3.011163 46 1 0 2.120039 -0.760228 1.033480 47 1 0 2.063530 0.996591 1.077034 48 6 0 3.338361 0.137489 3.365095 49 1 0 1.319776 0.904317 3.479448 50 1 0 1.414706 -0.849540 3.433360 51 1 0 3.479881 0.113872 4.448638 52 1 0 3.891334 -0.706250 2.939197 53 1 0 3.793045 1.060547 2.990656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870455 0.2648045 0.2077199 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9856397701 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000141 0.000433 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -685.986499110 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003981 0.000016860 -0.000025931 2 6 0.000017038 -0.000013351 -0.000005616 3 6 0.000011057 0.000004175 -0.000005536 4 1 -0.000002705 -0.000001634 -0.000004623 5 1 0.000001844 0.000007428 0.000003029 6 6 -0.000011649 0.000000390 -0.000003956 7 1 -0.000003223 -0.000003973 0.000001336 8 1 -0.000001916 0.000008851 0.000001195 9 6 0.000004873 -0.000000756 -0.000005373 10 1 0.000001422 0.000002359 0.000006841 11 1 -0.000000555 0.000002555 -0.000004141 12 1 -0.000003388 0.000003163 -0.000000226 13 1 0.000000090 -0.000002062 -0.000001435 14 1 0.000001488 0.000000850 0.000003021 15 6 -0.000005843 0.000000873 0.000011752 16 6 0.000008395 -0.000016849 -0.000002050 17 1 -0.000000118 -0.000000458 -0.000009371 18 1 -0.000002394 0.000001355 -0.000007519 19 6 -0.000000894 0.000007517 0.000001105 20 1 -0.000008316 -0.000001065 -0.000002349 21 1 0.000006402 0.000003829 0.000004195 22 6 -0.000007402 0.000002708 0.000004696 23 1 -0.000002367 -0.000001963 0.000003760 24 1 0.000000235 -0.000003676 -0.000002506 25 1 -0.000000771 -0.000003801 -0.000001780 26 1 0.000001396 0.000002345 -0.000002399 27 1 0.000002069 -0.000000062 0.000002986 28 6 -0.000017616 -0.000015025 0.000036311 29 6 -0.000001576 -0.000002847 0.000007457 30 1 -0.000005360 -0.000002361 -0.000001133 31 1 0.000004477 0.000005317 -0.000002073 32 6 0.000004313 0.000000229 0.000004020 33 1 -0.000002997 0.000001982 -0.000007218 34 1 0.000000559 0.000004161 -0.000000859 35 6 0.000004341 -0.000004154 -0.000001386 36 1 0.000003757 -0.000000069 -0.000003474 37 1 -0.000004659 -0.000001188 -0.000001632 38 1 0.000002760 0.000003400 -0.000002414 39 1 -0.000001591 0.000000938 -0.000001118 40 1 0.000000553 0.000000648 0.000003632 41 6 -0.000007939 -0.000012371 -0.000013880 42 6 0.000012302 0.000016617 0.000012603 43 1 -0.000002462 0.000002437 0.000000992 44 1 0.000004398 -0.000004150 0.000010212 45 6 -0.000000803 -0.000009777 -0.000001862 46 1 -0.000001694 -0.000002944 0.000004809 47 1 0.000003721 -0.000000819 -0.000000933 48 6 -0.000002997 0.000006181 -0.000005150 49 1 0.000002705 0.000000985 -0.000000338 50 1 -0.000002171 0.000002341 0.000000750 51 1 0.000001756 0.000000406 0.000003186 52 1 -0.000003309 -0.000001678 0.000001371 53 1 0.000000784 -0.000003866 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036311 RMS 0.000006606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034976 RMS 0.000004583 Search for a local minimum. Step number 14 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -5.19D-07 DEPred=-2.38D-07 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.01D-02 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00160 0.00252 0.00543 0.00578 0.00579 Eigenvalues --- 0.00592 0.00667 0.00677 0.00677 0.00677 Eigenvalues --- 0.00679 0.00681 0.00740 0.00780 0.00806 Eigenvalues --- 0.01209 0.03396 0.03608 0.03748 0.03755 Eigenvalues --- 0.03758 0.03760 0.03831 0.03945 0.03977 Eigenvalues --- 0.04009 0.04035 0.04291 0.04946 0.04993 Eigenvalues --- 0.05015 0.05022 0.05024 0.05027 0.05032 Eigenvalues --- 0.05059 0.05082 0.05092 0.05113 0.05137 Eigenvalues --- 0.05661 0.05662 0.05663 0.05663 0.05744 Eigenvalues --- 0.05745 0.05747 0.05748 0.06481 0.06654 Eigenvalues --- 0.07073 0.08005 0.08023 0.08194 0.08239 Eigenvalues --- 0.08425 0.08425 0.08429 0.08441 0.09163 Eigenvalues --- 0.09433 0.09549 0.09739 0.11762 0.11869 Eigenvalues --- 0.11943 0.12038 0.12217 0.12232 0.12239 Eigenvalues --- 0.12247 0.12708 0.12796 0.12978 0.13008 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16008 0.16118 0.17045 0.19234 0.21435 Eigenvalues --- 0.21850 0.21860 0.21892 0.21894 0.21908 Eigenvalues --- 0.21973 0.22053 0.24598 0.27886 0.28363 Eigenvalues --- 0.30333 0.30669 0.30918 0.30928 0.30965 Eigenvalues --- 0.31255 0.31323 0.31340 0.31349 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31350 0.31353 Eigenvalues --- 0.31381 0.31397 0.31426 0.31469 0.31480 Eigenvalues --- 0.31603 0.31665 0.31672 0.31683 0.31692 Eigenvalues --- 0.31700 0.31797 0.31851 0.31873 0.31875 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31876 0.31878 0.31881 0.31901 0.31903 Eigenvalues --- 0.31904 0.31907 0.32037 0.32164 0.32224 Eigenvalues --- 0.32677 0.32928 0.33358 0.34711 0.36858 Eigenvalues --- 0.39257 0.41162 0.53664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.41371802D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24219 -0.23373 -0.05009 0.03344 0.00818 Iteration 1 RMS(Cart)= 0.00060459 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90226 -0.00002 0.00000 -0.00004 -0.00003 2.90223 R2 2.89336 0.00000 -0.00002 0.00000 -0.00002 2.89334 R3 2.90747 -0.00003 -0.00008 -0.00005 -0.00014 2.90733 R4 2.90825 0.00001 0.00000 0.00004 0.00003 2.90829 R5 2.88743 -0.00001 -0.00004 -0.00001 -0.00005 2.88738 R6 2.06731 0.00001 0.00000 0.00001 0.00001 2.06732 R7 2.05991 0.00001 0.00001 0.00000 0.00001 2.05992 R8 2.91220 0.00001 0.00002 0.00001 0.00004 2.91224 R9 2.06895 0.00000 0.00000 0.00000 0.00001 2.06896 R10 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R11 2.89361 0.00000 0.00001 -0.00001 0.00000 2.89361 R12 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R13 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R14 2.06547 0.00000 0.00001 -0.00001 0.00000 2.06547 R15 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R16 2.06919 0.00000 0.00000 0.00000 0.00001 2.06920 R17 2.89117 0.00000 -0.00001 0.00000 0.00000 2.89117 R18 2.06657 0.00001 0.00001 0.00001 0.00002 2.06659 R19 2.05761 -0.00001 0.00001 -0.00002 -0.00001 2.05760 R20 2.91014 -0.00001 0.00000 -0.00001 -0.00002 2.91012 R21 2.06838 0.00000 0.00001 -0.00001 0.00000 2.06838 R22 2.07151 0.00001 0.00001 0.00001 0.00002 2.07152 R23 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R24 2.07425 0.00000 0.00000 0.00000 0.00001 2.07426 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07409 R26 2.06546 0.00000 0.00001 0.00000 0.00000 2.06547 R27 2.06909 0.00000 0.00000 0.00000 0.00001 2.06910 R28 2.06946 0.00000 0.00001 0.00000 0.00000 2.06946 R29 2.88939 0.00000 -0.00004 0.00004 0.00000 2.88939 R30 2.06696 0.00000 0.00001 -0.00001 0.00001 2.06697 R31 2.05989 0.00000 0.00002 0.00000 0.00002 2.05991 R32 2.91183 0.00000 0.00000 0.00002 0.00002 2.91185 R33 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R34 2.07031 0.00000 0.00001 0.00000 0.00001 2.07031 R35 2.89360 0.00000 0.00000 0.00001 0.00001 2.89361 R36 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R37 2.07401 0.00000 0.00001 0.00000 0.00000 2.07401 R38 2.06546 0.00000 0.00001 0.00000 0.00001 2.06547 R39 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 R40 2.06928 0.00000 0.00000 0.00000 0.00000 2.06929 R41 2.89207 0.00001 -0.00002 0.00002 0.00000 2.89207 R42 2.06301 0.00000 0.00002 -0.00001 0.00001 2.06302 R43 2.06369 0.00000 0.00000 -0.00001 0.00000 2.06369 R44 2.91114 -0.00001 -0.00001 0.00000 -0.00001 2.91114 R45 2.06500 0.00000 0.00001 0.00001 0.00001 2.06501 R46 2.06880 0.00000 0.00001 0.00000 0.00000 2.06880 R47 2.89384 0.00000 -0.00001 0.00000 -0.00001 2.89383 R48 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R49 2.07402 0.00000 0.00001 0.00000 0.00000 2.07402 R50 2.06547 0.00000 0.00001 0.00000 0.00000 2.06548 R51 2.06928 0.00000 0.00000 0.00000 0.00000 2.06929 R52 2.06921 0.00000 0.00001 0.00000 0.00001 2.06921 A1 1.89958 0.00000 0.00003 -0.00004 -0.00001 1.89957 A2 1.87317 -0.00001 -0.00001 -0.00006 -0.00007 1.87310 A3 1.95017 0.00001 0.00001 -0.00001 0.00000 1.95018 A4 1.88564 0.00001 -0.00001 0.00005 0.00004 1.88568 A5 1.95811 0.00000 -0.00002 0.00006 0.00004 1.95815 A6 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A7 2.07183 0.00001 -0.00002 -0.00002 -0.00004 2.07180 A8 1.83080 0.00000 -0.00002 0.00005 0.00003 1.83083 A9 1.84586 -0.00001 -0.00003 -0.00001 -0.00004 1.84582 A10 1.91754 0.00000 0.00006 -0.00003 0.00002 1.91756 A11 1.90834 0.00000 -0.00001 0.00002 0.00001 1.90835 A12 1.87985 0.00000 0.00003 -0.00001 0.00002 1.87987 A13 1.91403 0.00000 0.00002 0.00000 0.00002 1.91405 A14 1.94874 0.00000 0.00001 -0.00002 -0.00001 1.94873 A15 1.93038 0.00000 -0.00002 0.00003 0.00001 1.93040 A16 1.89783 0.00000 -0.00001 0.00000 -0.00001 1.89782 A17 1.89636 0.00000 -0.00003 -0.00003 -0.00005 1.89630 A18 1.87524 0.00000 0.00003 0.00001 0.00004 1.87528 A19 1.96056 -0.00001 -0.00001 -0.00003 -0.00004 1.96052 A20 1.90972 0.00000 -0.00003 -0.00002 -0.00005 1.90968 A21 1.90753 0.00000 0.00002 0.00003 0.00005 1.90758 A22 1.91254 0.00000 0.00000 0.00001 0.00001 1.91255 A23 1.91386 0.00000 0.00000 0.00001 0.00000 1.91386 A24 1.85672 0.00000 0.00002 0.00002 0.00003 1.85675 A25 1.93232 0.00000 0.00001 -0.00001 0.00000 1.93232 A26 1.94360 0.00000 0.00000 0.00000 0.00000 1.94359 A27 1.94381 0.00000 0.00000 0.00001 0.00000 1.94381 A28 1.87916 0.00000 0.00000 0.00000 0.00001 1.87917 A29 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 2.03692 0.00001 -0.00002 -0.00002 -0.00004 2.03688 A32 1.84141 0.00000 -0.00001 0.00003 0.00002 1.84143 A33 1.85415 0.00000 -0.00003 0.00003 0.00000 1.85415 A34 1.92371 0.00000 -0.00002 -0.00001 -0.00003 1.92368 A35 1.92163 0.00000 0.00005 -0.00001 0.00005 1.92168 A36 1.87817 0.00000 0.00003 -0.00003 0.00000 1.87817 A37 1.92353 0.00000 0.00003 -0.00001 0.00002 1.92356 A38 1.93379 -0.00001 0.00000 -0.00006 -0.00006 1.93373 A39 1.93786 0.00000 -0.00001 0.00002 0.00002 1.93788 A40 1.89650 0.00000 -0.00002 0.00003 0.00001 1.89652 A41 1.90378 0.00000 -0.00002 0.00002 0.00000 1.90377 A42 1.86697 0.00000 0.00001 0.00000 0.00001 1.86698 A43 1.96214 -0.00001 -0.00001 -0.00003 -0.00005 1.96209 A44 1.90803 0.00000 0.00000 0.00003 0.00003 1.90806 A45 1.90782 0.00000 0.00000 0.00001 0.00002 1.90784 A46 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A47 1.91246 0.00000 0.00000 0.00000 0.00000 1.91246 A48 1.85563 0.00000 0.00001 -0.00001 0.00001 1.85563 A49 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A50 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A51 1.94387 0.00000 0.00000 0.00001 0.00000 1.94388 A52 1.87906 0.00000 0.00000 -0.00001 -0.00001 1.87905 A53 1.87928 0.00000 0.00000 0.00000 0.00000 1.87929 A54 1.88265 0.00000 0.00000 -0.00001 -0.00001 1.88264 A55 2.04715 0.00001 0.00005 0.00001 0.00005 2.04721 A56 1.84376 -0.00001 -0.00003 0.00001 -0.00002 1.84374 A57 1.84391 0.00000 0.00000 0.00003 0.00003 1.84395 A58 1.92750 0.00000 0.00004 -0.00004 0.00000 1.92750 A59 1.91109 -0.00001 -0.00008 0.00001 -0.00007 1.91102 A60 1.88244 0.00000 0.00003 -0.00002 0.00001 1.88245 A61 1.91819 -0.00001 -0.00004 -0.00001 -0.00004 1.91815 A62 1.94158 0.00000 0.00009 -0.00003 0.00006 1.94164 A63 1.93632 0.00000 -0.00005 0.00006 0.00001 1.93633 A64 1.89490 0.00000 -0.00004 -0.00002 -0.00006 1.89484 A65 1.89938 0.00000 0.00001 -0.00001 0.00000 1.89938 A66 1.87213 0.00000 0.00003 0.00000 0.00003 1.87215 A67 1.96063 0.00000 -0.00001 0.00001 0.00000 1.96063 A68 1.90830 0.00000 0.00003 0.00001 0.00004 1.90835 A69 1.90862 0.00000 -0.00001 -0.00002 -0.00003 1.90859 A70 1.91384 0.00000 -0.00001 0.00000 -0.00001 1.91383 A71 1.91272 0.00000 0.00000 -0.00001 -0.00001 1.91271 A72 1.85682 0.00000 0.00000 0.00000 0.00000 1.85682 A73 1.93217 0.00000 0.00001 0.00001 0.00003 1.93220 A74 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A75 1.94371 0.00000 0.00000 0.00000 -0.00001 1.94370 A76 1.87910 0.00000 0.00000 -0.00001 -0.00001 1.87909 A77 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A78 1.88311 0.00000 0.00000 -0.00001 -0.00001 1.88310 A79 2.06329 0.00003 0.00001 0.00008 0.00009 2.06339 A80 1.84246 -0.00001 -0.00002 0.00001 -0.00001 1.84245 A81 1.84787 0.00000 -0.00004 0.00006 0.00002 1.84789 A82 1.92405 -0.00001 0.00004 -0.00004 0.00000 1.92405 A83 1.90281 -0.00002 -0.00002 -0.00008 -0.00010 1.90271 A84 1.87383 0.00001 0.00003 -0.00004 -0.00001 1.87382 A85 1.91547 0.00000 0.00001 0.00000 0.00001 1.91547 A86 1.94925 0.00000 0.00003 0.00001 0.00005 1.94930 A87 1.93014 0.00000 -0.00002 0.00001 -0.00001 1.93014 A88 1.90299 0.00000 0.00000 -0.00001 -0.00001 1.90298 A89 1.89745 0.00000 -0.00002 -0.00001 -0.00002 1.89742 A90 1.86723 0.00000 -0.00001 -0.00001 -0.00001 1.86721 A91 1.96061 0.00000 -0.00002 0.00000 -0.00002 1.96059 A92 1.91002 0.00000 -0.00001 0.00001 0.00000 1.91001 A93 1.90851 0.00000 0.00001 0.00000 0.00001 1.90853 A94 1.91228 0.00000 0.00000 0.00001 0.00001 1.91229 A95 1.91356 0.00000 0.00000 -0.00001 0.00000 1.91356 A96 1.85591 0.00000 0.00001 -0.00001 0.00000 1.85591 A97 1.93256 0.00000 0.00000 0.00002 0.00002 1.93258 A98 1.94382 0.00000 0.00000 0.00000 0.00000 1.94383 A99 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A100 1.87920 0.00000 0.00001 -0.00001 0.00000 1.87920 A101 1.87911 0.00000 0.00000 -0.00001 0.00000 1.87911 A102 1.88268 0.00000 0.00000 -0.00001 -0.00001 1.88267 D1 1.04655 0.00000 0.00023 -0.00027 -0.00004 1.04651 D2 -1.10258 0.00000 0.00018 -0.00025 -0.00007 -1.10265 D3 -3.08719 0.00000 0.00017 -0.00026 -0.00009 -3.08729 D4 3.08318 0.00000 0.00023 -0.00027 -0.00004 3.08314 D5 0.93405 0.00000 0.00018 -0.00025 -0.00007 0.93398 D6 -1.05057 0.00000 0.00017 -0.00026 -0.00009 -1.05066 D7 -1.12547 0.00000 0.00023 -0.00031 -0.00008 -1.12555 D8 3.00859 0.00000 0.00018 -0.00029 -0.00011 3.00848 D9 1.02397 0.00000 0.00017 -0.00030 -0.00013 1.02384 D10 2.98496 0.00000 0.00025 -0.00003 0.00022 2.98518 D11 0.84243 0.00000 0.00029 -0.00002 0.00027 0.84270 D12 -1.14841 0.00000 0.00027 -0.00002 0.00026 -1.14815 D13 0.95632 0.00001 0.00025 0.00004 0.00028 0.95661 D14 -1.18621 0.00001 0.00029 0.00004 0.00033 -1.18588 D15 3.10614 0.00001 0.00027 0.00005 0.00032 3.10646 D16 -1.13090 0.00000 0.00027 -0.00003 0.00024 -1.13066 D17 3.00976 0.00000 0.00031 -0.00003 0.00028 3.01004 D18 1.01892 0.00000 0.00030 -0.00002 0.00027 1.01919 D19 1.03554 0.00000 -0.00001 -0.00013 -0.00014 1.03540 D20 -1.12060 0.00000 -0.00007 -0.00009 -0.00016 -1.12076 D21 -3.11285 0.00000 -0.00009 -0.00009 -0.00018 -3.11303 D22 3.08131 0.00000 0.00001 -0.00018 -0.00017 3.08114 D23 0.92516 0.00000 -0.00005 -0.00014 -0.00019 0.92497 D24 -1.06709 0.00000 -0.00006 -0.00014 -0.00020 -1.06729 D25 -1.07474 0.00000 -0.00002 -0.00008 -0.00010 -1.07484 D26 3.05231 0.00000 -0.00008 -0.00004 -0.00012 3.05218 D27 1.06006 0.00000 -0.00010 -0.00004 -0.00014 1.05992 D28 1.50186 0.00001 0.00016 0.00003 0.00019 1.50205 D29 -0.65973 0.00000 0.00011 0.00002 0.00014 -0.65960 D30 -2.64344 0.00000 0.00011 0.00003 0.00014 -2.64330 D31 -0.63706 0.00001 0.00013 0.00005 0.00018 -0.63688 D32 -2.79866 0.00000 0.00009 0.00004 0.00013 -2.79853 D33 1.50083 0.00000 0.00008 0.00005 0.00013 1.50096 D34 -2.71929 0.00000 0.00016 -0.00004 0.00011 -2.71918 D35 1.40230 -0.00001 0.00011 -0.00005 0.00006 1.40236 D36 -0.58140 -0.00001 0.00010 -0.00005 0.00006 -0.58134 D37 -3.03983 0.00000 -0.00039 -0.00022 -0.00062 -3.04044 D38 -0.93509 0.00000 -0.00039 -0.00024 -0.00062 -0.93571 D39 1.15218 0.00000 -0.00036 -0.00021 -0.00057 1.15161 D40 -0.93437 0.00000 -0.00039 -0.00020 -0.00059 -0.93495 D41 1.17037 0.00000 -0.00038 -0.00021 -0.00059 1.16978 D42 -3.02554 0.00000 -0.00035 -0.00019 -0.00054 -3.02608 D43 1.12523 0.00000 -0.00033 -0.00021 -0.00054 1.12469 D44 -3.05322 0.00000 -0.00032 -0.00023 -0.00055 -3.05376 D45 -0.96594 0.00000 -0.00029 -0.00020 -0.00049 -0.96644 D46 -3.11182 0.00000 -0.00036 -0.00055 -0.00091 -3.11273 D47 -0.98364 0.00000 -0.00038 -0.00058 -0.00096 -0.98460 D48 1.04304 0.00000 -0.00036 -0.00056 -0.00092 1.04213 D49 1.03603 0.00000 -0.00037 -0.00053 -0.00090 1.03513 D50 -3.11897 0.00000 -0.00040 -0.00056 -0.00095 -3.11992 D51 -1.09229 0.00000 -0.00038 -0.00053 -0.00091 -1.09320 D52 -0.99997 0.00000 -0.00039 -0.00053 -0.00092 -1.00088 D53 1.12822 0.00000 -0.00041 -0.00056 -0.00097 1.12725 D54 -3.12829 0.00000 -0.00039 -0.00053 -0.00093 -3.12921 D55 -3.13706 0.00000 -0.00006 -0.00014 -0.00020 -3.13726 D56 -1.04694 0.00000 -0.00005 -0.00014 -0.00020 -1.04713 D57 1.05602 0.00000 -0.00006 -0.00014 -0.00020 1.05582 D58 1.01955 0.00000 -0.00002 -0.00010 -0.00012 1.01943 D59 3.10967 0.00000 -0.00001 -0.00010 -0.00011 3.10955 D60 -1.07056 0.00000 -0.00002 -0.00010 -0.00012 -1.07068 D61 -1.01234 0.00000 -0.00004 -0.00013 -0.00016 -1.01250 D62 1.07778 0.00000 -0.00003 -0.00013 -0.00016 1.07762 D63 -3.10245 0.00000 -0.00004 -0.00012 -0.00016 -3.10261 D64 2.97637 0.00000 0.00011 -0.00003 0.00008 2.97645 D65 -1.20714 0.00000 0.00011 -0.00004 0.00007 -1.20707 D66 0.86491 0.00000 0.00012 -0.00006 0.00006 0.86497 D67 -1.20755 0.00000 0.00008 -0.00002 0.00006 -1.20749 D68 0.89212 0.00000 0.00007 -0.00003 0.00005 0.89217 D69 2.96417 0.00000 0.00008 -0.00005 0.00003 2.96420 D70 0.86178 0.00000 0.00013 -0.00006 0.00007 0.86185 D71 2.96146 0.00000 0.00013 -0.00007 0.00006 2.96152 D72 -1.24968 0.00000 0.00014 -0.00009 0.00005 -1.24964 D73 3.09872 0.00000 0.00026 0.00017 0.00043 3.09915 D74 -1.05367 0.00000 0.00025 0.00017 0.00042 -1.05325 D75 0.97092 0.00000 0.00027 0.00018 0.00045 0.97137 D76 0.97674 0.00000 0.00025 0.00023 0.00048 0.97722 D77 3.10754 0.00000 0.00024 0.00023 0.00047 3.10801 D78 -1.15106 0.00000 0.00026 0.00024 0.00050 -1.15056 D79 -1.05274 0.00000 0.00026 0.00020 0.00046 -1.05228 D80 1.07806 0.00000 0.00025 0.00020 0.00045 1.07851 D81 3.10265 0.00000 0.00027 0.00021 0.00048 3.10313 D82 3.13624 0.00000 0.00008 0.00015 0.00023 3.13647 D83 -1.05675 0.00000 0.00008 0.00014 0.00022 -1.05653 D84 1.04550 0.00000 0.00007 0.00014 0.00022 1.04572 D85 1.00923 0.00000 0.00008 0.00014 0.00022 1.00945 D86 3.09942 0.00000 0.00008 0.00013 0.00022 3.09964 D87 -1.08152 0.00000 0.00008 0.00013 0.00021 -1.08131 D88 -1.02178 0.00000 0.00007 0.00014 0.00021 -1.02157 D89 1.06841 0.00000 0.00007 0.00014 0.00021 1.06862 D90 -3.11252 0.00000 0.00006 0.00014 0.00020 -3.11232 D91 3.05050 0.00000 0.00023 -0.00030 -0.00007 3.05042 D92 -1.13349 0.00000 0.00021 -0.00035 -0.00014 -1.13363 D93 0.94910 0.00000 0.00027 -0.00032 -0.00005 0.94905 D94 -1.11970 0.00000 0.00026 -0.00031 -0.00006 -1.11976 D95 0.97949 0.00000 0.00024 -0.00036 -0.00012 0.97937 D96 3.06208 0.00000 0.00029 -0.00033 -0.00004 3.06204 D97 0.95068 0.00000 0.00026 -0.00036 -0.00010 0.95059 D98 3.04988 -0.00001 0.00024 -0.00040 -0.00016 3.04972 D99 -1.15071 0.00000 0.00030 -0.00038 -0.00008 -1.15079 D100 3.12005 0.00000 0.00017 0.00001 0.00018 3.12023 D101 -1.03425 0.00000 0.00017 0.00002 0.00020 -1.03405 D102 0.99237 0.00000 0.00018 0.00002 0.00021 0.99258 D103 0.99281 0.00000 0.00011 0.00006 0.00017 0.99297 D104 3.12169 0.00000 0.00012 0.00007 0.00019 3.12188 D105 -1.13487 0.00000 0.00013 0.00007 0.00020 -1.13467 D106 -1.03953 0.00000 0.00009 0.00007 0.00017 -1.03936 D107 1.08936 0.00000 0.00010 0.00009 0.00019 1.08954 D108 3.11598 0.00000 0.00011 0.00009 0.00020 3.11618 D109 3.13877 0.00000 -0.00005 -0.00010 -0.00015 3.13862 D110 -1.05441 0.00000 -0.00005 -0.00009 -0.00015 -1.05455 D111 1.04848 0.00000 -0.00006 -0.00010 -0.00016 1.04831 D112 1.01304 0.00000 -0.00008 -0.00012 -0.00020 1.01283 D113 3.10305 0.00000 -0.00008 -0.00012 -0.00020 3.10285 D114 -1.07726 0.00000 -0.00009 -0.00013 -0.00022 -1.07747 D115 -1.01907 0.00000 -0.00007 -0.00012 -0.00020 -1.01927 D116 1.07094 0.00000 -0.00007 -0.00012 -0.00019 1.07075 D117 -3.10936 0.00000 -0.00008 -0.00013 -0.00021 -3.10957 D118 -3.06605 0.00000 -0.00012 -0.00007 -0.00019 -3.06624 D119 -0.95351 0.00000 -0.00010 -0.00007 -0.00017 -0.95368 D120 1.12385 0.00000 -0.00010 -0.00006 -0.00016 1.12368 D121 -0.94557 0.00000 -0.00011 -0.00003 -0.00014 -0.94570 D122 1.16697 0.00000 -0.00008 -0.00003 -0.00011 1.16686 D123 -3.03886 0.00000 -0.00008 -0.00002 -0.00011 -3.03897 D124 1.10723 -0.00001 -0.00006 -0.00014 -0.00020 1.10703 D125 -3.06342 -0.00001 -0.00004 -0.00014 -0.00018 -3.06360 D126 -0.98606 0.00000 -0.00004 -0.00014 -0.00017 -0.98624 D127 -3.10694 0.00000 -0.00009 -0.00009 -0.00017 -3.10711 D128 -0.97884 0.00000 -0.00010 -0.00008 -0.00017 -0.97902 D129 1.04759 0.00000 -0.00009 -0.00008 -0.00017 1.04742 D130 1.03606 0.00000 -0.00013 -0.00010 -0.00023 1.03583 D131 -3.11904 0.00000 -0.00014 -0.00009 -0.00023 -3.11927 D132 -1.09260 0.00000 -0.00013 -0.00009 -0.00022 -1.09283 D133 -0.99382 0.00000 -0.00011 -0.00008 -0.00019 -0.99401 D134 1.13427 0.00000 -0.00012 -0.00007 -0.00019 1.13408 D135 -3.12248 0.00000 -0.00011 -0.00008 -0.00019 -3.12267 D136 -3.13789 0.00000 -0.00005 -0.00006 -0.00010 -3.13799 D137 -1.04740 0.00000 -0.00004 -0.00005 -0.00010 -1.04750 D138 1.05501 0.00000 -0.00005 -0.00006 -0.00011 1.05490 D139 1.01849 0.00000 -0.00003 -0.00007 -0.00009 1.01840 D140 3.10898 0.00000 -0.00002 -0.00006 -0.00009 3.10889 D141 -1.07179 0.00000 -0.00003 -0.00007 -0.00010 -1.07189 D142 -1.01210 0.00000 -0.00004 -0.00006 -0.00010 -1.01220 D143 1.07839 0.00000 -0.00004 -0.00005 -0.00009 1.07830 D144 -3.10239 0.00000 -0.00004 -0.00006 -0.00010 -3.10249 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003889 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-4.003197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356549 -0.016666 -0.261029 2 6 0 -0.425500 -1.469293 -0.754771 3 6 0 0.868169 -2.277934 -0.839064 4 1 0 -0.891148 -1.408731 -1.742845 5 1 0 -1.124821 -1.975337 -0.089107 6 6 0 0.583714 -3.645048 -1.491020 7 1 0 1.631185 -1.759171 -1.428453 8 1 0 1.282923 -2.445941 0.159298 9 6 0 1.835142 -4.523962 -1.569172 10 1 0 -0.196516 -4.165786 -0.921124 11 1 0 0.178723 -3.488902 -2.499028 12 1 0 1.604865 -5.483583 -2.039009 13 1 0 2.622640 -4.044963 -2.160333 14 1 0 2.240527 -4.730509 -0.573198 15 6 0 0.552441 0.781785 -1.199355 16 6 0 0.583119 2.298488 -1.000905 17 1 0 0.213678 0.539698 -2.210579 18 1 0 1.552509 0.368296 -1.079126 19 6 0 1.706299 2.923438 -1.849085 20 1 0 -0.370120 2.748329 -1.295853 21 1 0 0.745182 2.554209 0.052662 22 6 0 1.744388 4.449802 -1.734251 23 1 0 2.672115 2.504696 -1.538135 24 1 0 1.569873 2.636995 -2.899792 25 1 0 2.553282 4.863577 -2.341807 26 1 0 0.807106 4.899008 -2.078583 27 1 0 1.909386 4.768242 -0.699532 28 6 0 -1.775850 0.568728 -0.360343 29 6 0 -2.879237 -0.128532 0.436029 30 1 0 -2.019035 0.573103 -1.426751 31 1 0 -1.690165 1.604874 -0.032805 32 6 0 -4.193236 0.667851 0.319804 33 1 0 -3.053459 -1.144162 0.066999 34 1 0 -2.607163 -0.209240 1.494198 35 6 0 -5.346634 0.000859 1.074437 36 1 0 -4.038039 1.683481 0.705664 37 1 0 -4.460319 0.776378 -0.739175 38 1 0 -6.263169 0.588327 0.977012 39 1 0 -5.551542 -1.001623 0.684622 40 1 0 -5.123506 -0.092550 2.142406 41 6 0 0.104987 0.065781 1.204817 42 6 0 1.608411 0.089917 1.489962 43 1 0 -0.361049 -0.784238 1.706907 44 1 0 -0.348722 0.972593 1.610317 45 6 0 1.850169 0.064802 3.011173 46 1 0 2.119652 -0.761349 1.033781 47 1 0 2.064130 0.995512 1.076779 48 6 0 3.338340 0.136139 3.365136 49 1 0 1.320336 0.904562 3.479126 50 1 0 1.413928 -0.849386 3.433685 51 1 0 3.479811 0.112908 4.448696 52 1 0 3.890666 -0.708229 2.939640 53 1 0 3.793772 1.058665 2.990287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870550 0.2648052 0.2077222 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9914747086 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000004 0.000360 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -685.986499329 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004146 0.000009849 -0.000007235 2 6 0.000012976 -0.000004738 0.000001278 3 6 -0.000005072 0.000001331 -0.000002211 4 1 -0.000002070 0.000000171 -0.000001398 5 1 -0.000001911 0.000003011 0.000001235 6 6 -0.000000937 -0.000001450 0.000002448 7 1 -0.000001662 -0.000000755 0.000001840 8 1 -0.000001304 0.000002785 -0.000000104 9 6 0.000001847 0.000000580 -0.000004221 10 1 -0.000000313 0.000001962 0.000001975 11 1 -0.000000326 0.000001198 -0.000003027 12 1 -0.000002657 0.000002433 0.000000332 13 1 -0.000000583 -0.000000799 -0.000001483 14 1 0.000000745 0.000000817 0.000001493 15 6 0.000002213 0.000002624 0.000007025 16 6 0.000005284 -0.000012176 -0.000001152 17 1 -0.000000637 0.000002525 -0.000002842 18 1 0.000000256 -0.000000851 -0.000001053 19 6 0.000002771 0.000006767 -0.000000727 20 1 -0.000001810 -0.000001498 -0.000002237 21 1 0.000000962 0.000001531 -0.000001160 22 6 -0.000003386 -0.000001025 0.000001922 23 1 -0.000001302 -0.000000364 0.000002689 24 1 -0.000001333 -0.000002187 -0.000000932 25 1 -0.000000219 -0.000002817 -0.000000994 26 1 0.000000167 0.000001021 -0.000001111 27 1 0.000000412 -0.000000537 0.000002118 28 6 0.000001776 -0.000008054 0.000013315 29 6 0.000003041 0.000006068 -0.000000402 30 1 -0.000002143 0.000001953 -0.000002055 31 1 -0.000000145 0.000000521 -0.000003699 32 6 0.000001635 0.000003462 0.000001108 33 1 -0.000002253 -0.000002558 -0.000001791 34 1 -0.000000960 0.000002248 -0.000001513 35 6 0.000001807 -0.000003583 0.000000577 36 1 0.000002762 -0.000001093 -0.000000307 37 1 -0.000001703 -0.000000574 -0.000001218 38 1 0.000002509 0.000000299 -0.000001454 39 1 -0.000000776 0.000000336 -0.000000507 40 1 0.000001501 0.000000538 0.000002145 41 6 -0.000005080 -0.000006315 -0.000008028 42 6 0.000004408 0.000002252 0.000009736 43 1 -0.000001315 0.000000236 0.000000142 44 1 0.000002314 -0.000001816 0.000001982 45 6 -0.000001368 -0.000005011 -0.000002173 46 1 -0.000001492 -0.000000154 0.000001535 47 1 -0.000000130 -0.000000781 0.000000066 48 6 -0.000001472 0.000002513 -0.000002578 49 1 0.000001996 0.000000788 0.000000202 50 1 -0.000001728 0.000001674 0.000000802 51 1 0.000000800 0.000000582 0.000001466 52 1 -0.000002410 -0.000000576 0.000000723 53 1 0.000000459 -0.000002366 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013315 RMS 0.000003189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014178 RMS 0.000002042 Search for a local minimum. Step number 15 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -2.19D-07 DEPred=-4.00D-08 R= 5.47D+00 Trust test= 5.47D+00 RLast= 3.99D-03 DXMaxT set to 1.59D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00160 0.00224 0.00415 0.00578 0.00580 Eigenvalues --- 0.00592 0.00658 0.00677 0.00677 0.00678 Eigenvalues --- 0.00678 0.00681 0.00740 0.00767 0.00812 Eigenvalues --- 0.01292 0.03397 0.03616 0.03749 0.03750 Eigenvalues --- 0.03758 0.03761 0.03842 0.03946 0.03978 Eigenvalues --- 0.03991 0.04039 0.04367 0.04946 0.05012 Eigenvalues --- 0.05017 0.05023 0.05027 0.05031 0.05035 Eigenvalues --- 0.05056 0.05085 0.05089 0.05100 0.05159 Eigenvalues --- 0.05659 0.05663 0.05663 0.05664 0.05743 Eigenvalues --- 0.05744 0.05747 0.05748 0.06536 0.06656 Eigenvalues --- 0.07020 0.08003 0.08033 0.08205 0.08233 Eigenvalues --- 0.08425 0.08428 0.08428 0.08441 0.09151 Eigenvalues --- 0.09413 0.09523 0.09774 0.11824 0.11882 Eigenvalues --- 0.11939 0.12045 0.12198 0.12230 0.12239 Eigenvalues --- 0.12246 0.12729 0.12850 0.12978 0.13005 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16020 0.16123 0.16913 0.19702 0.21431 Eigenvalues --- 0.21787 0.21862 0.21892 0.21900 0.21922 Eigenvalues --- 0.21982 0.22128 0.24761 0.27555 0.28399 Eigenvalues --- 0.30292 0.30448 0.30870 0.30928 0.30975 Eigenvalues --- 0.31286 0.31327 0.31336 0.31348 0.31350 Eigenvalues --- 0.31350 0.31350 0.31350 0.31351 0.31358 Eigenvalues --- 0.31379 0.31400 0.31428 0.31471 0.31505 Eigenvalues --- 0.31624 0.31633 0.31674 0.31683 0.31693 Eigenvalues --- 0.31750 0.31798 0.31861 0.31872 0.31875 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31877 0.31879 0.31889 0.31903 0.31904 Eigenvalues --- 0.31904 0.31915 0.32013 0.32141 0.32315 Eigenvalues --- 0.32479 0.32959 0.33426 0.34816 0.37274 Eigenvalues --- 0.39380 0.41084 0.52277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.13660766D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43437 -0.43963 -0.03165 0.04241 -0.00551 Iteration 1 RMS(Cart)= 0.00039683 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90223 0.00000 -0.00003 0.00001 -0.00001 2.90221 R2 2.89334 0.00000 -0.00001 0.00001 0.00000 2.89334 R3 2.90733 0.00000 -0.00004 -0.00001 -0.00006 2.90728 R4 2.90829 0.00000 0.00000 -0.00002 -0.00002 2.90827 R5 2.88738 0.00000 -0.00002 0.00001 0.00000 2.88738 R6 2.06732 0.00000 0.00001 0.00000 0.00001 2.06733 R7 2.05992 0.00000 0.00001 0.00001 0.00001 2.05994 R8 2.91224 0.00000 0.00001 0.00000 0.00001 2.91225 R9 2.06896 0.00000 0.00001 0.00000 0.00000 2.06896 R10 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R11 2.89361 0.00000 0.00000 0.00000 -0.00001 2.89360 R12 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R13 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R14 2.06547 0.00000 0.00000 0.00001 0.00001 2.06548 R15 2.06928 0.00000 0.00000 0.00000 0.00001 2.06929 R16 2.06920 0.00000 0.00001 0.00000 0.00001 2.06920 R17 2.89117 0.00001 0.00001 0.00002 0.00002 2.89119 R18 2.06659 0.00000 0.00001 0.00000 0.00001 2.06660 R19 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R20 2.91012 0.00000 -0.00001 -0.00001 -0.00002 2.91010 R21 2.06838 0.00000 0.00000 0.00000 0.00001 2.06839 R22 2.07152 0.00000 0.00001 0.00000 0.00001 2.07153 R23 2.89346 0.00000 -0.00001 0.00000 0.00000 2.89345 R24 2.07426 0.00000 0.00001 0.00000 0.00001 2.07427 R25 2.07409 0.00000 0.00000 0.00000 0.00001 2.07410 R26 2.06547 0.00000 0.00000 0.00001 0.00001 2.06548 R27 2.06910 0.00000 0.00001 0.00000 0.00001 2.06911 R28 2.06946 0.00000 0.00001 0.00000 0.00001 2.06947 R29 2.88939 0.00001 0.00000 0.00001 0.00002 2.88941 R30 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 R31 2.05991 0.00000 0.00001 0.00000 0.00001 2.05991 R32 2.91185 0.00000 0.00001 -0.00001 0.00000 2.91186 R33 2.06840 0.00000 0.00000 0.00001 0.00001 2.06841 R34 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R35 2.89361 0.00000 0.00000 -0.00001 -0.00001 2.89361 R36 2.07395 0.00000 0.00000 0.00000 0.00001 2.07396 R37 2.07401 0.00000 0.00000 0.00001 0.00001 2.07402 R38 2.06547 0.00000 0.00000 0.00000 0.00001 2.06548 R39 2.06915 0.00000 0.00000 0.00000 0.00001 2.06916 R40 2.06929 0.00000 0.00000 0.00000 0.00001 2.06930 R41 2.89207 0.00001 0.00001 0.00001 0.00001 2.89208 R42 2.06302 0.00000 0.00000 0.00000 0.00001 2.06303 R43 2.06369 0.00000 0.00000 0.00000 0.00001 2.06370 R44 2.91114 0.00000 -0.00001 -0.00001 -0.00002 2.91112 R45 2.06501 0.00000 0.00000 0.00001 0.00001 2.06502 R46 2.06880 0.00000 0.00001 0.00000 0.00001 2.06881 R47 2.89383 0.00000 -0.00001 0.00000 -0.00001 2.89382 R48 2.07431 0.00000 0.00000 0.00000 0.00001 2.07432 R49 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 R50 2.06548 0.00000 0.00000 0.00000 0.00001 2.06548 R51 2.06929 0.00000 0.00000 0.00000 0.00001 2.06930 R52 2.06921 0.00000 0.00000 0.00000 0.00001 2.06922 A1 1.89957 0.00000 -0.00001 0.00004 0.00003 1.89960 A2 1.87310 0.00000 -0.00002 0.00001 -0.00001 1.87309 A3 1.95018 0.00000 0.00001 0.00000 0.00000 1.95018 A4 1.88568 0.00000 0.00001 0.00001 0.00002 1.88569 A5 1.95815 0.00000 0.00001 -0.00005 -0.00004 1.95811 A6 1.89416 0.00000 0.00001 -0.00001 0.00000 1.89417 A7 2.07180 0.00001 0.00000 0.00005 0.00005 2.07184 A8 1.83083 0.00000 0.00002 0.00000 0.00001 1.83084 A9 1.84582 0.00000 -0.00001 0.00000 -0.00001 1.84581 A10 1.91756 0.00000 -0.00001 -0.00002 -0.00003 1.91753 A11 1.90835 0.00000 -0.00001 -0.00001 -0.00002 1.90833 A12 1.87987 0.00000 0.00001 -0.00001 0.00000 1.87987 A13 1.91405 0.00000 0.00001 0.00000 0.00001 1.91406 A14 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A15 1.93040 0.00000 0.00000 0.00002 0.00001 1.93041 A16 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A17 1.89630 0.00000 -0.00002 -0.00001 -0.00004 1.89626 A18 1.87528 0.00000 0.00002 0.00000 0.00001 1.87530 A19 1.96052 0.00000 -0.00002 0.00000 -0.00002 1.96050 A20 1.90968 0.00000 -0.00002 -0.00001 -0.00003 1.90965 A21 1.90758 0.00000 0.00002 0.00001 0.00003 1.90761 A22 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A23 1.91386 0.00000 0.00000 -0.00001 0.00000 1.91386 A24 1.85675 0.00000 0.00002 0.00000 0.00002 1.85677 A25 1.93232 0.00000 0.00000 0.00001 0.00001 1.93233 A26 1.94359 0.00000 0.00000 0.00000 -0.00001 1.94358 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.87917 0.00000 0.00000 0.00000 0.00001 1.87917 A29 1.87904 0.00000 0.00000 0.00000 0.00000 1.87903 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 2.03688 0.00001 -0.00001 0.00003 0.00001 2.03689 A32 1.84143 0.00000 -0.00001 -0.00001 -0.00002 1.84141 A33 1.85415 0.00000 0.00001 -0.00002 -0.00001 1.85414 A34 1.92368 0.00000 -0.00001 -0.00001 -0.00002 1.92366 A35 1.92168 0.00000 0.00002 -0.00001 0.00001 1.92169 A36 1.87817 0.00000 0.00000 0.00001 0.00002 1.87819 A37 1.92356 0.00000 0.00001 0.00001 0.00003 1.92358 A38 1.93373 0.00000 -0.00004 0.00000 -0.00004 1.93369 A39 1.93788 0.00000 0.00001 0.00000 0.00001 1.93788 A40 1.89652 0.00000 0.00001 -0.00001 0.00000 1.89652 A41 1.90377 0.00000 0.00000 0.00000 0.00000 1.90378 A42 1.86698 0.00000 0.00001 0.00000 0.00000 1.86698 A43 1.96209 0.00000 -0.00002 0.00001 -0.00001 1.96209 A44 1.90806 0.00000 0.00001 -0.00001 0.00000 1.90806 A45 1.90784 0.00000 0.00001 0.00000 0.00001 1.90784 A46 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A47 1.91246 0.00000 0.00000 0.00000 0.00000 1.91246 A48 1.85563 0.00000 0.00000 0.00000 0.00000 1.85564 A49 1.93275 0.00000 0.00000 0.00001 0.00001 1.93276 A50 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A51 1.94388 0.00000 0.00000 -0.00001 0.00000 1.94387 A52 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A53 1.87929 0.00000 0.00000 0.00000 0.00000 1.87929 A54 1.88264 0.00000 0.00000 0.00000 0.00000 1.88264 A55 2.04721 0.00001 0.00004 0.00000 0.00004 2.04725 A56 1.84374 0.00000 -0.00001 -0.00001 -0.00001 1.84372 A57 1.84395 0.00000 0.00002 0.00002 0.00004 1.84399 A58 1.92750 0.00000 -0.00002 -0.00003 -0.00005 1.92745 A59 1.91102 0.00000 -0.00003 0.00002 -0.00001 1.91100 A60 1.88245 0.00000 0.00000 0.00000 -0.00001 1.88244 A61 1.91815 0.00000 -0.00003 0.00001 -0.00001 1.91813 A62 1.94164 0.00000 0.00002 -0.00003 -0.00002 1.94163 A63 1.93633 0.00000 0.00002 0.00001 0.00003 1.93636 A64 1.89484 0.00000 -0.00003 0.00001 -0.00002 1.89483 A65 1.89938 0.00000 0.00000 0.00000 0.00000 1.89937 A66 1.87215 0.00000 0.00002 0.00000 0.00002 1.87217 A67 1.96063 0.00000 0.00000 0.00000 -0.00001 1.96062 A68 1.90835 0.00000 0.00002 -0.00001 0.00001 1.90836 A69 1.90859 0.00000 -0.00001 0.00000 -0.00001 1.90857 A70 1.91383 0.00000 0.00000 0.00001 0.00000 1.91384 A71 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A72 1.85682 0.00000 0.00000 0.00001 0.00001 1.85683 A73 1.93220 0.00000 0.00001 -0.00001 0.00000 1.93220 A74 1.94369 0.00000 0.00000 0.00000 0.00000 1.94370 A75 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A76 1.87909 0.00000 0.00000 0.00000 0.00000 1.87909 A77 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A78 1.88310 0.00000 0.00000 0.00000 0.00000 1.88310 A79 2.06339 0.00001 0.00005 0.00000 0.00005 2.06344 A80 1.84245 0.00000 0.00000 -0.00002 -0.00001 1.84243 A81 1.84789 0.00000 0.00001 -0.00002 -0.00001 1.84788 A82 1.92405 0.00000 0.00000 0.00000 0.00000 1.92404 A83 1.90271 -0.00001 -0.00006 0.00001 -0.00005 1.90267 A84 1.87382 0.00000 0.00000 0.00002 0.00002 1.87384 A85 1.91547 0.00000 0.00000 -0.00001 -0.00001 1.91547 A86 1.94930 0.00000 0.00002 0.00000 0.00002 1.94931 A87 1.93014 0.00000 -0.00001 0.00000 -0.00001 1.93013 A88 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A89 1.89742 0.00000 -0.00001 0.00001 0.00000 1.89742 A90 1.86721 0.00000 -0.00001 0.00000 0.00000 1.86721 A91 1.96059 0.00000 -0.00001 0.00000 -0.00001 1.96058 A92 1.91001 0.00000 0.00000 0.00000 0.00000 1.91002 A93 1.90853 0.00000 0.00001 0.00000 0.00001 1.90854 A94 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A95 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A96 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A97 1.93258 0.00000 0.00001 0.00000 0.00000 1.93258 A98 1.94383 0.00000 0.00000 0.00000 0.00000 1.94382 A99 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A100 1.87920 0.00000 0.00000 0.00000 0.00000 1.87921 A101 1.87911 0.00000 0.00000 0.00000 0.00000 1.87911 A102 1.88267 0.00000 -0.00001 0.00000 0.00000 1.88266 D1 1.04651 0.00000 -0.00006 -0.00014 -0.00021 1.04630 D2 -1.10265 0.00000 -0.00007 -0.00015 -0.00022 -1.10287 D3 -3.08729 0.00000 -0.00008 -0.00013 -0.00021 -3.08750 D4 3.08314 0.00000 -0.00007 -0.00011 -0.00018 3.08296 D5 0.93398 0.00000 -0.00007 -0.00011 -0.00019 0.93379 D6 -1.05066 0.00000 -0.00009 -0.00010 -0.00018 -1.05084 D7 -1.12555 0.00000 -0.00007 -0.00011 -0.00018 -1.12573 D8 3.00848 0.00000 -0.00007 -0.00012 -0.00019 3.00829 D9 1.02384 0.00000 -0.00008 -0.00010 -0.00018 1.02366 D10 2.98518 0.00000 0.00011 -0.00012 -0.00002 2.98517 D11 0.84270 0.00000 0.00014 -0.00012 0.00001 0.84272 D12 -1.14815 0.00000 0.00013 -0.00013 0.00000 -1.14815 D13 0.95661 0.00000 0.00013 -0.00016 -0.00003 0.95658 D14 -1.18588 0.00000 0.00016 -0.00016 0.00001 -1.18587 D15 3.10646 0.00000 0.00016 -0.00017 -0.00001 3.10645 D16 -1.13066 0.00000 0.00011 -0.00013 -0.00002 -1.13068 D17 3.01004 0.00000 0.00014 -0.00013 0.00001 3.01006 D18 1.01919 0.00000 0.00014 -0.00014 0.00000 1.01920 D19 1.03540 0.00000 0.00000 -0.00013 -0.00013 1.03526 D20 -1.12076 0.00000 0.00000 -0.00009 -0.00008 -1.12085 D21 -3.11303 0.00000 0.00000 -0.00009 -0.00009 -3.11312 D22 3.08114 0.00000 -0.00002 -0.00008 -0.00009 3.08104 D23 0.92497 0.00000 -0.00001 -0.00003 -0.00004 0.92493 D24 -1.06729 0.00000 -0.00002 -0.00004 -0.00005 -1.06734 D25 -1.07484 0.00000 0.00000 -0.00013 -0.00013 -1.07497 D26 3.05218 0.00000 0.00000 -0.00008 -0.00008 3.05210 D27 1.05992 0.00000 0.00000 -0.00009 -0.00009 1.05983 D28 1.50205 0.00000 0.00002 -0.00006 -0.00005 1.50201 D29 -0.65960 0.00000 -0.00001 -0.00005 -0.00007 -0.65966 D30 -2.64330 0.00000 -0.00002 -0.00006 -0.00008 -2.64338 D31 -0.63688 0.00000 0.00002 -0.00008 -0.00006 -0.63694 D32 -2.79853 0.00000 -0.00001 -0.00007 -0.00008 -2.79861 D33 1.50096 0.00000 -0.00002 -0.00008 -0.00009 1.50086 D34 -2.71918 0.00000 0.00000 -0.00006 -0.00006 -2.71924 D35 1.40236 0.00000 -0.00003 -0.00005 -0.00008 1.40228 D36 -0.58134 0.00000 -0.00003 -0.00006 -0.00009 -0.58143 D37 -3.04044 0.00000 -0.00010 -0.00016 -0.00026 -3.04071 D38 -0.93571 0.00000 -0.00009 -0.00016 -0.00026 -0.93597 D39 1.15161 0.00000 -0.00007 -0.00016 -0.00023 1.15138 D40 -0.93495 0.00000 -0.00009 -0.00015 -0.00023 -0.93519 D41 1.16978 0.00000 -0.00008 -0.00015 -0.00023 1.16955 D42 -3.02608 0.00000 -0.00006 -0.00014 -0.00020 -3.02628 D43 1.12469 0.00000 -0.00008 -0.00018 -0.00026 1.12443 D44 -3.05376 0.00000 -0.00008 -0.00018 -0.00026 -3.05402 D45 -0.96644 0.00000 -0.00006 -0.00018 -0.00023 -0.96667 D46 -3.11273 0.00000 -0.00033 -0.00027 -0.00060 -3.11333 D47 -0.98460 0.00000 -0.00036 -0.00027 -0.00063 -0.98522 D48 1.04213 0.00000 -0.00034 -0.00027 -0.00061 1.04152 D49 1.03513 0.00000 -0.00034 -0.00027 -0.00061 1.03452 D50 -3.11992 0.00000 -0.00036 -0.00027 -0.00063 -3.12056 D51 -1.09320 0.00000 -0.00034 -0.00027 -0.00061 -1.09381 D52 -1.00088 0.00000 -0.00035 -0.00025 -0.00060 -1.00149 D53 1.12725 0.00000 -0.00037 -0.00026 -0.00063 1.12662 D54 -3.12921 0.00000 -0.00035 -0.00026 -0.00061 -3.12982 D55 -3.13726 0.00000 -0.00009 -0.00012 -0.00022 -3.13748 D56 -1.04713 0.00000 -0.00009 -0.00012 -0.00021 -1.04734 D57 1.05582 0.00000 -0.00009 -0.00012 -0.00021 1.05561 D58 1.01943 0.00000 -0.00006 -0.00011 -0.00017 1.01926 D59 3.10955 0.00000 -0.00006 -0.00011 -0.00016 3.10939 D60 -1.07068 0.00000 -0.00006 -0.00011 -0.00017 -1.07085 D61 -1.01250 0.00000 -0.00008 -0.00011 -0.00019 -1.01270 D62 1.07762 0.00000 -0.00008 -0.00010 -0.00018 1.07744 D63 -3.10261 0.00000 -0.00008 -0.00011 -0.00019 -3.10280 D64 2.97645 0.00000 -0.00008 -0.00008 -0.00016 2.97630 D65 -1.20707 0.00000 -0.00008 -0.00008 -0.00017 -1.20723 D66 0.86497 0.00000 -0.00009 -0.00009 -0.00018 0.86479 D67 -1.20749 0.00000 -0.00011 -0.00008 -0.00019 -1.20768 D68 0.89217 0.00000 -0.00011 -0.00008 -0.00019 0.89198 D69 2.96420 0.00000 -0.00012 -0.00009 -0.00021 2.96399 D70 0.86185 0.00000 -0.00010 -0.00007 -0.00017 0.86168 D71 2.96152 0.00000 -0.00010 -0.00007 -0.00018 2.96134 D72 -1.24964 0.00000 -0.00011 -0.00008 -0.00019 -1.24983 D73 3.09915 0.00000 0.00011 0.00006 0.00017 3.09932 D74 -1.05325 0.00000 0.00011 0.00006 0.00016 -1.05309 D75 0.97137 0.00000 0.00012 0.00005 0.00017 0.97154 D76 0.97722 0.00000 0.00014 0.00006 0.00020 0.97742 D77 3.10801 0.00000 0.00014 0.00006 0.00020 3.10820 D78 -1.15056 0.00000 0.00015 0.00005 0.00020 -1.15035 D79 -1.05228 0.00000 0.00013 0.00006 0.00019 -1.05209 D80 1.07851 0.00000 0.00012 0.00007 0.00019 1.07869 D81 3.10313 0.00000 0.00014 0.00006 0.00020 3.10332 D82 3.13647 0.00000 0.00009 0.00009 0.00018 3.13665 D83 -1.05653 0.00000 0.00009 0.00009 0.00018 -1.05635 D84 1.04572 0.00000 0.00009 0.00008 0.00017 1.04589 D85 1.00945 0.00000 0.00009 0.00009 0.00018 1.00963 D86 3.09964 0.00000 0.00009 0.00009 0.00018 3.09982 D87 -1.08131 0.00000 0.00009 0.00009 0.00017 -1.08113 D88 -1.02157 0.00000 0.00009 0.00009 0.00018 -1.02138 D89 1.06862 0.00000 0.00009 0.00009 0.00018 1.06880 D90 -3.11232 0.00000 0.00009 0.00009 0.00017 -3.11215 D91 3.05042 0.00000 -0.00001 -0.00007 -0.00009 3.05034 D92 -1.13363 0.00000 -0.00005 -0.00007 -0.00012 -1.13375 D93 0.94905 0.00000 -0.00001 -0.00009 -0.00009 0.94895 D94 -1.11976 0.00000 -0.00001 -0.00011 -0.00012 -1.11988 D95 0.97937 0.00000 -0.00005 -0.00010 -0.00015 0.97922 D96 3.06204 0.00000 0.00000 -0.00012 -0.00012 3.06192 D97 0.95059 0.00000 -0.00005 -0.00011 -0.00016 0.95043 D98 3.04972 0.00000 -0.00009 -0.00011 -0.00020 3.04952 D99 -1.15079 0.00000 -0.00004 -0.00013 -0.00017 -1.15096 D100 3.12023 0.00000 0.00012 0.00001 0.00013 3.12036 D101 -1.03405 0.00000 0.00013 0.00001 0.00014 -1.03391 D102 0.99258 0.00000 0.00014 0.00001 0.00015 0.99273 D103 0.99297 0.00000 0.00013 0.00004 0.00017 0.99314 D104 3.12188 0.00000 0.00014 0.00003 0.00018 3.12206 D105 -1.13467 0.00000 0.00015 0.00004 0.00019 -1.13449 D106 -1.03936 0.00000 0.00013 0.00003 0.00016 -1.03920 D107 1.08954 0.00000 0.00014 0.00003 0.00017 1.08971 D108 3.11618 0.00000 0.00015 0.00003 0.00018 3.11635 D109 3.13862 0.00000 -0.00004 -0.00004 -0.00008 3.13854 D110 -1.05455 0.00000 -0.00004 -0.00005 -0.00008 -1.05463 D111 1.04831 0.00000 -0.00004 -0.00004 -0.00009 1.04823 D112 1.01283 0.00000 -0.00006 -0.00004 -0.00010 1.01274 D113 3.10285 0.00000 -0.00006 -0.00004 -0.00010 3.10275 D114 -1.07747 0.00000 -0.00007 -0.00003 -0.00010 -1.07758 D115 -1.01927 0.00000 -0.00006 -0.00005 -0.00011 -1.01937 D116 1.07075 0.00000 -0.00006 -0.00005 -0.00011 1.07064 D117 -3.10957 0.00000 -0.00007 -0.00004 -0.00011 -3.10968 D118 -3.06624 0.00000 -0.00007 -0.00009 -0.00015 -3.06639 D119 -0.95368 0.00000 -0.00006 -0.00009 -0.00015 -0.95383 D120 1.12368 0.00000 -0.00006 -0.00009 -0.00015 1.12354 D121 -0.94570 0.00000 -0.00003 -0.00010 -0.00013 -0.94584 D122 1.16686 0.00000 -0.00002 -0.00011 -0.00013 1.16673 D123 -3.03897 0.00000 -0.00002 -0.00011 -0.00013 -3.03909 D124 1.10703 0.00000 -0.00007 -0.00007 -0.00014 1.10688 D125 -3.06360 0.00000 -0.00006 -0.00008 -0.00014 -3.06374 D126 -0.98624 0.00000 -0.00006 -0.00007 -0.00014 -0.98637 D127 -3.10711 0.00000 -0.00004 -0.00005 -0.00009 -3.10720 D128 -0.97902 0.00000 -0.00004 -0.00005 -0.00010 -0.97911 D129 1.04742 0.00000 -0.00004 -0.00005 -0.00009 1.04733 D130 1.03583 0.00000 -0.00007 -0.00004 -0.00011 1.03572 D131 -3.11927 0.00000 -0.00007 -0.00004 -0.00011 -3.11937 D132 -1.09283 0.00000 -0.00007 -0.00004 -0.00010 -1.09293 D133 -0.99401 0.00000 -0.00006 -0.00005 -0.00011 -0.99412 D134 1.13408 0.00000 -0.00006 -0.00005 -0.00011 1.13397 D135 -3.12267 0.00000 -0.00005 -0.00005 -0.00010 -3.12277 D136 -3.13799 0.00000 -0.00005 -0.00004 -0.00009 -3.13808 D137 -1.04750 0.00000 -0.00004 -0.00005 -0.00009 -1.04758 D138 1.05490 0.00000 -0.00005 -0.00004 -0.00009 1.05481 D139 1.01840 0.00000 -0.00005 -0.00004 -0.00009 1.01831 D140 3.10889 0.00000 -0.00004 -0.00004 -0.00008 3.10881 D141 -1.07189 0.00000 -0.00005 -0.00004 -0.00009 -1.07198 D142 -1.01220 0.00000 -0.00004 -0.00004 -0.00009 -1.01229 D143 1.07830 0.00000 -0.00004 -0.00004 -0.00008 1.07821 D144 -3.10249 0.00000 -0.00005 -0.00004 -0.00009 -3.10258 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002958 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.193038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356555 -0.016633 -0.261015 2 6 0 -0.425961 -1.469335 -0.754450 3 6 0 0.867449 -2.278377 -0.838840 4 1 0 -0.891781 -1.408867 -1.742454 5 1 0 -1.125295 -1.975059 -0.088544 6 6 0 0.582406 -3.645692 -1.490129 7 1 0 1.630418 -1.760075 -1.428697 8 1 0 1.282482 -2.446120 0.159453 9 6 0 1.833761 -4.524634 -1.569077 10 1 0 -0.197327 -4.166228 -0.919364 11 1 0 0.176537 -3.489882 -2.497842 12 1 0 1.603037 -5.484493 -2.038220 13 1 0 2.620675 -4.045907 -2.161241 14 1 0 2.240123 -4.730693 -0.573396 15 6 0 0.552697 0.781369 -1.199467 16 6 0 0.583824 2.298116 -1.001329 17 1 0 0.213860 0.539197 -2.210652 18 1 0 1.552633 0.367593 -1.079135 19 6 0 1.707346 2.922558 -1.849409 20 1 0 -0.369231 2.748164 -1.296569 21 1 0 0.745748 2.554013 0.052221 22 6 0 1.746015 4.448913 -1.734674 23 1 0 2.672965 2.503460 -1.538308 24 1 0 1.570940 2.636100 -2.900118 25 1 0 2.555031 4.862358 -2.342301 26 1 0 0.808877 4.898447 -2.078984 27 1 0 1.911181 4.767353 -0.699978 28 6 0 -1.775654 0.569152 -0.360443 29 6 0 -2.879326 -0.127682 0.435925 30 1 0 -2.018799 0.573447 -1.426866 31 1 0 -1.689721 1.605324 -0.033042 32 6 0 -4.193023 0.669193 0.319621 33 1 0 -3.053923 -1.143249 0.066886 34 1 0 -2.607341 -0.208476 1.494110 35 6 0 -5.346648 0.002754 1.074389 36 1 0 -4.037432 1.684830 0.705315 37 1 0 -4.460095 0.777641 -0.739374 38 1 0 -6.262945 0.590602 0.976977 39 1 0 -5.552007 -0.999679 0.684673 40 1 0 -5.123480 -0.090660 2.142354 41 6 0 0.105017 0.065982 1.204799 42 6 0 1.608443 0.089654 1.490011 43 1 0 -0.361341 -0.783751 1.707081 44 1 0 -0.348345 0.973069 1.610082 45 6 0 1.850101 0.065022 3.011238 46 1 0 2.119401 -0.761975 1.034178 47 1 0 2.064522 0.994929 1.076512 48 6 0 3.338284 0.135795 3.365243 49 1 0 1.320640 0.905221 3.478835 50 1 0 1.413407 -0.848798 3.434093 51 1 0 3.479691 0.113013 4.448825 52 1 0 3.890215 -0.709053 2.940176 53 1 0 3.794193 1.057919 2.989972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870541 0.2648019 0.2077221 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9886499686 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000006 0.000158 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -685.986499419 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000075 0.000001444 0.000004904 2 6 0.000002349 0.000001186 -0.000001030 3 6 -0.000004450 -0.000000890 0.000001781 4 1 0.000000257 0.000000827 0.000000527 5 1 -0.000000448 -0.000000071 -0.000000967 6 6 0.000002313 0.000001358 0.000000084 7 1 0.000000603 0.000000623 0.000000373 8 1 -0.000000440 -0.000000832 -0.000001380 9 6 -0.000000624 -0.000000077 -0.000000811 10 1 -0.000000610 0.000000069 -0.000001053 11 1 0.000000080 0.000001205 -0.000000169 12 1 0.000000748 0.000001722 0.000000218 13 1 -0.000001414 0.000001473 -0.000000783 14 1 -0.000000343 0.000000079 -0.000000706 15 6 -0.000002445 -0.000002014 -0.000001617 16 6 0.000001742 -0.000000800 0.000000229 17 1 -0.000000242 0.000000708 0.000001546 18 1 -0.000000421 -0.000001455 -0.000001438 19 6 -0.000000535 0.000000103 0.000000229 20 1 0.000000448 -0.000000368 0.000000226 21 1 -0.000001038 -0.000000119 -0.000002032 22 6 0.000000528 -0.000001327 0.000000010 23 1 -0.000000451 -0.000000044 -0.000000107 24 1 -0.000000645 -0.000000314 0.000001348 25 1 -0.000001145 0.000000451 -0.000000031 26 1 -0.000000331 -0.000000706 0.000001077 27 1 -0.000000971 -0.000001446 0.000000105 28 6 0.000003567 -0.000001878 -0.000004009 29 6 0.000000877 0.000003784 -0.000001419 30 1 0.000001344 0.000002158 -0.000000595 31 1 -0.000002258 -0.000002296 -0.000000678 32 6 0.000000781 0.000000258 -0.000000759 33 1 0.000000805 -0.000002312 0.000001494 34 1 -0.000000462 0.000000388 -0.000000149 35 6 0.000000707 0.000000576 0.000000352 36 1 0.000000186 -0.000000842 0.000000365 37 1 0.000001357 0.000000485 0.000000740 38 1 0.000000918 -0.000000780 0.000000807 39 1 0.000001885 0.000000093 -0.000000024 40 1 0.000001034 -0.000000226 -0.000000771 41 6 -0.000001535 0.000001702 -0.000001959 42 6 0.000000279 -0.000002659 0.000002165 43 1 0.000002213 -0.000000550 0.000000366 44 1 -0.000000908 0.000000604 0.000001178 45 6 -0.000000193 0.000000802 -0.000000760 46 1 0.000000474 0.000001265 -0.000000450 47 1 -0.000001598 0.000000980 0.000001447 48 6 -0.000000235 -0.000000859 0.000001602 49 1 -0.000000805 -0.000000420 0.000000647 50 1 0.000000576 -0.000000702 -0.000000214 51 1 -0.000000525 -0.000000955 -0.000000471 52 1 0.000000143 0.000000506 0.000000068 53 1 -0.000001215 0.000000093 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004711 RMS 0.000000973 Search for a local minimum. Step number 16 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -9.00D-08 DEPred=-1.19D-08 R= 7.54D+00 Trust test= 7.54D+00 RLast= 2.55D-03 DXMaxT set to 1.59D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00157 0.00207 0.00339 0.00578 0.00581 Eigenvalues --- 0.00592 0.00651 0.00676 0.00677 0.00677 Eigenvalues --- 0.00680 0.00681 0.00741 0.00753 0.00809 Eigenvalues --- 0.01239 0.03444 0.03626 0.03749 0.03758 Eigenvalues --- 0.03758 0.03762 0.03832 0.03946 0.03977 Eigenvalues --- 0.03993 0.04046 0.04324 0.04947 0.04997 Eigenvalues --- 0.05021 0.05024 0.05028 0.05033 0.05048 Eigenvalues --- 0.05055 0.05083 0.05098 0.05116 0.05178 Eigenvalues --- 0.05662 0.05663 0.05664 0.05666 0.05743 Eigenvalues --- 0.05744 0.05747 0.05748 0.06563 0.06751 Eigenvalues --- 0.07119 0.08019 0.08035 0.08209 0.08254 Eigenvalues --- 0.08425 0.08427 0.08431 0.08443 0.09157 Eigenvalues --- 0.09448 0.09509 0.09830 0.11806 0.11896 Eigenvalues --- 0.11953 0.11997 0.12199 0.12236 0.12240 Eigenvalues --- 0.12248 0.12741 0.12864 0.12978 0.13069 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16026 0.16126 0.17341 0.19500 0.21459 Eigenvalues --- 0.21828 0.21889 0.21893 0.21919 0.21939 Eigenvalues --- 0.22117 0.22222 0.25225 0.28037 0.28586 Eigenvalues --- 0.30328 0.30447 0.30916 0.30946 0.30984 Eigenvalues --- 0.31255 0.31332 0.31342 0.31347 0.31350 Eigenvalues --- 0.31350 0.31350 0.31351 0.31353 0.31363 Eigenvalues --- 0.31378 0.31400 0.31437 0.31473 0.31495 Eigenvalues --- 0.31616 0.31647 0.31681 0.31688 0.31695 Eigenvalues --- 0.31742 0.31785 0.31852 0.31874 0.31875 Eigenvalues --- 0.31875 0.31876 0.31876 0.31876 0.31876 Eigenvalues --- 0.31877 0.31880 0.31899 0.31902 0.31904 Eigenvalues --- 0.31904 0.31938 0.31963 0.32194 0.32330 Eigenvalues --- 0.32585 0.32939 0.33467 0.35413 0.37549 Eigenvalues --- 0.39473 0.41559 0.51125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.32591796D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.22528 -0.16247 -0.13442 0.07852 -0.00691 Iteration 1 RMS(Cart)= 0.00019659 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90221 0.00000 -0.00001 0.00000 -0.00001 2.90221 R2 2.89334 0.00000 0.00000 0.00000 0.00000 2.89335 R3 2.90728 0.00000 -0.00001 0.00001 0.00000 2.90728 R4 2.90827 0.00000 -0.00001 0.00001 0.00000 2.90827 R5 2.88738 0.00000 0.00001 0.00000 0.00001 2.88738 R6 2.06733 0.00000 0.00000 0.00000 0.00000 2.06732 R7 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R8 2.91225 0.00000 0.00000 0.00000 0.00000 2.91225 R9 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 R10 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06748 R11 2.89360 0.00000 0.00000 0.00000 0.00000 2.89360 R12 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R13 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 R16 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R17 2.89119 0.00000 0.00001 0.00000 0.00001 2.89120 R18 2.06660 0.00000 0.00000 0.00000 0.00000 2.06659 R19 2.05760 0.00000 -0.00001 0.00000 0.00000 2.05760 R20 2.91010 0.00000 -0.00001 0.00000 -0.00001 2.91009 R21 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R22 2.07153 0.00000 0.00000 -0.00001 0.00000 2.07153 R23 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R24 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R26 2.06548 0.00000 0.00000 0.00000 0.00000 2.06547 R27 2.06911 0.00000 0.00000 0.00000 0.00000 2.06910 R28 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R29 2.88941 0.00000 0.00001 0.00000 0.00001 2.88942 R30 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R31 2.05991 0.00000 0.00000 0.00000 -0.00001 2.05991 R32 2.91186 0.00000 0.00000 0.00000 0.00000 2.91186 R33 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R34 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R35 2.89361 0.00000 0.00000 0.00000 0.00000 2.89360 R36 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R37 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 R38 2.06548 0.00000 0.00000 0.00000 0.00000 2.06547 R39 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R40 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R41 2.89208 0.00000 0.00001 0.00000 0.00001 2.89209 R42 2.06303 0.00000 0.00000 0.00000 0.00000 2.06302 R43 2.06370 0.00000 0.00000 0.00000 0.00000 2.06369 R44 2.91112 0.00000 0.00000 0.00000 0.00000 2.91112 R45 2.06502 0.00000 0.00000 -0.00001 0.00000 2.06502 R46 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R47 2.89382 0.00000 0.00000 0.00000 0.00000 2.89382 R48 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R49 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R50 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R51 2.06930 0.00000 0.00000 0.00000 0.00000 2.06929 R52 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 A1 1.89960 0.00000 0.00001 -0.00002 -0.00001 1.89959 A2 1.87309 0.00000 -0.00002 0.00001 -0.00001 1.87308 A3 1.95018 0.00000 0.00000 0.00001 0.00001 1.95019 A4 1.88569 0.00000 0.00001 -0.00001 0.00000 1.88569 A5 1.95811 0.00000 0.00000 0.00001 0.00002 1.95812 A6 1.89417 0.00000 0.00000 0.00000 0.00000 1.89416 A7 2.07184 0.00000 0.00002 0.00000 0.00001 2.07186 A8 1.83084 0.00000 0.00001 -0.00002 -0.00001 1.83083 A9 1.84581 0.00000 -0.00001 0.00002 0.00001 1.84582 A10 1.91753 0.00000 -0.00001 -0.00001 -0.00002 1.91751 A11 1.90833 0.00000 0.00000 0.00002 0.00002 1.90835 A12 1.87987 0.00000 -0.00001 0.00000 -0.00001 1.87986 A13 1.91406 0.00000 0.00000 -0.00001 -0.00001 1.91405 A14 1.94873 0.00000 0.00000 -0.00001 -0.00001 1.94872 A15 1.93041 0.00000 0.00000 0.00001 0.00001 1.93042 A16 1.89782 0.00000 0.00000 0.00001 0.00001 1.89783 A17 1.89626 0.00000 -0.00001 0.00000 0.00000 1.89626 A18 1.87530 0.00000 0.00000 0.00000 0.00000 1.87529 A19 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A20 1.90965 0.00000 0.00000 0.00000 0.00000 1.90964 A21 1.90761 0.00000 0.00000 0.00000 0.00001 1.90762 A22 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A23 1.91386 0.00000 0.00000 0.00000 0.00000 1.91385 A24 1.85677 0.00000 0.00000 -0.00001 0.00000 1.85676 A25 1.93233 0.00000 0.00000 0.00000 0.00000 1.93233 A26 1.94358 0.00000 0.00000 0.00000 0.00000 1.94359 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.87917 0.00000 0.00000 0.00000 0.00000 1.87917 A29 1.87903 0.00000 0.00000 0.00000 0.00000 1.87903 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 2.03689 0.00000 0.00000 -0.00001 0.00000 2.03689 A32 1.84141 0.00000 0.00000 -0.00001 -0.00001 1.84141 A33 1.85414 0.00000 0.00000 0.00000 0.00001 1.85415 A34 1.92366 0.00000 0.00000 0.00001 0.00000 1.92366 A35 1.92169 0.00000 -0.00001 0.00001 0.00000 1.92170 A36 1.87819 0.00000 0.00000 -0.00001 -0.00001 1.87818 A37 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A38 1.93369 0.00000 -0.00002 0.00001 -0.00001 1.93368 A39 1.93788 0.00000 0.00001 0.00000 0.00000 1.93788 A40 1.89652 0.00000 0.00001 0.00000 0.00001 1.89652 A41 1.90378 0.00000 0.00000 0.00000 0.00001 1.90378 A42 1.86698 0.00000 0.00000 -0.00001 -0.00001 1.86698 A43 1.96209 0.00000 0.00000 0.00001 0.00000 1.96209 A44 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A45 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A46 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A47 1.91246 0.00000 0.00000 0.00000 0.00000 1.91246 A48 1.85564 0.00000 0.00000 0.00000 -0.00001 1.85563 A49 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A50 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A51 1.94387 0.00000 0.00000 0.00000 0.00000 1.94387 A52 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A53 1.87929 0.00000 0.00000 0.00000 0.00000 1.87929 A54 1.88264 0.00000 0.00000 0.00000 0.00000 1.88264 A55 2.04725 0.00000 0.00000 -0.00001 -0.00001 2.04724 A56 1.84372 0.00000 0.00000 0.00002 0.00001 1.84374 A57 1.84399 0.00000 0.00001 0.00000 0.00001 1.84400 A58 1.92745 0.00000 -0.00002 0.00000 -0.00002 1.92743 A59 1.91100 0.00000 0.00001 0.00001 0.00002 1.91102 A60 1.88244 0.00000 0.00000 -0.00001 -0.00001 1.88243 A61 1.91813 0.00000 0.00000 0.00000 0.00000 1.91814 A62 1.94163 0.00000 -0.00001 -0.00002 -0.00003 1.94160 A63 1.93636 0.00000 0.00002 0.00000 0.00001 1.93638 A64 1.89483 0.00000 0.00000 0.00001 0.00002 1.89484 A65 1.89937 0.00000 0.00000 0.00001 0.00000 1.89938 A66 1.87217 0.00000 0.00000 0.00000 0.00000 1.87217 A67 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A68 1.90836 0.00000 0.00000 0.00000 0.00000 1.90836 A69 1.90857 0.00000 0.00000 0.00001 0.00000 1.90858 A70 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A71 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A72 1.85683 0.00000 0.00000 0.00000 0.00000 1.85683 A73 1.93220 0.00000 0.00000 0.00000 0.00000 1.93219 A74 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A75 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A76 1.87909 0.00000 0.00000 0.00000 0.00000 1.87909 A77 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A78 1.88310 0.00000 0.00000 0.00000 0.00000 1.88310 A79 2.06344 0.00000 0.00002 0.00001 0.00003 2.06347 A80 1.84243 0.00000 0.00000 0.00001 0.00000 1.84244 A81 1.84788 0.00000 0.00001 -0.00001 0.00000 1.84788 A82 1.92404 0.00000 -0.00001 0.00000 -0.00001 1.92403 A83 1.90267 0.00000 -0.00001 0.00001 -0.00001 1.90266 A84 1.87384 0.00000 0.00000 -0.00001 -0.00001 1.87383 A85 1.91547 0.00000 0.00000 -0.00001 -0.00001 1.91546 A86 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A87 1.93013 0.00000 0.00000 0.00001 0.00001 1.93014 A88 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A89 1.89742 0.00000 0.00000 0.00000 0.00000 1.89742 A90 1.86721 0.00000 0.00000 0.00000 0.00000 1.86721 A91 1.96058 0.00000 0.00000 0.00000 0.00000 1.96059 A92 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A93 1.90854 0.00000 0.00000 0.00000 0.00000 1.90854 A94 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A95 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A96 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A97 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A98 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A99 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A100 1.87921 0.00000 0.00000 0.00000 0.00000 1.87920 A101 1.87911 0.00000 0.00000 0.00000 0.00000 1.87910 A102 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 D1 1.04630 0.00000 -0.00005 -0.00011 -0.00017 1.04613 D2 -1.10287 0.00000 -0.00006 -0.00008 -0.00014 -1.10300 D3 -3.08750 0.00000 -0.00005 -0.00008 -0.00013 -3.08763 D4 3.08296 0.00000 -0.00005 -0.00013 -0.00018 3.08277 D5 0.93379 0.00000 -0.00005 -0.00010 -0.00015 0.93364 D6 -1.05084 0.00000 -0.00005 -0.00010 -0.00014 -1.05098 D7 -1.12573 0.00000 -0.00006 -0.00012 -0.00019 -1.12592 D8 3.00829 0.00000 -0.00007 -0.00009 -0.00016 3.00814 D9 1.02366 0.00000 -0.00006 -0.00009 -0.00015 1.02351 D10 2.98517 0.00000 -0.00002 -0.00002 -0.00004 2.98512 D11 0.84272 0.00000 -0.00002 -0.00002 -0.00004 0.84268 D12 -1.14815 0.00000 -0.00002 -0.00001 -0.00003 -1.14818 D13 0.95658 0.00000 -0.00001 -0.00002 -0.00002 0.95656 D14 -1.18587 0.00000 -0.00001 -0.00001 -0.00002 -1.18589 D15 3.10645 0.00000 -0.00001 0.00000 -0.00001 3.10644 D16 -1.13068 0.00000 -0.00001 -0.00002 -0.00003 -1.13070 D17 3.01006 0.00000 -0.00001 -0.00001 -0.00002 3.01004 D18 1.01920 0.00000 -0.00001 0.00000 -0.00002 1.01918 D19 1.03526 0.00000 0.00000 -0.00001 -0.00001 1.03525 D20 -1.12085 0.00000 0.00002 -0.00001 0.00001 -1.12084 D21 -3.11312 0.00000 0.00002 -0.00001 0.00001 -3.11310 D22 3.08104 0.00000 0.00000 -0.00003 -0.00003 3.08101 D23 0.92493 0.00000 0.00003 -0.00003 -0.00001 0.92492 D24 -1.06734 0.00000 0.00003 -0.00003 -0.00001 -1.06735 D25 -1.07497 0.00000 0.00001 -0.00002 -0.00002 -1.07499 D26 3.05210 0.00000 0.00003 -0.00003 0.00001 3.05211 D27 1.05983 0.00000 0.00003 -0.00002 0.00001 1.05984 D28 1.50201 0.00000 -0.00005 0.00000 -0.00005 1.50195 D29 -0.65966 0.00000 -0.00005 -0.00001 -0.00006 -0.65972 D30 -2.64338 0.00000 -0.00005 0.00000 -0.00004 -2.64342 D31 -0.63694 0.00000 -0.00006 0.00001 -0.00005 -0.63699 D32 -2.79861 0.00000 -0.00006 0.00000 -0.00006 -2.79867 D33 1.50086 0.00000 -0.00006 0.00001 -0.00005 1.50082 D34 -2.71924 0.00000 -0.00007 0.00001 -0.00006 -2.71929 D35 1.40228 0.00000 -0.00007 0.00001 -0.00006 1.40222 D36 -0.58143 0.00000 -0.00007 0.00002 -0.00005 -0.58148 D37 -3.04071 0.00000 0.00001 -0.00003 -0.00002 -3.04073 D38 -0.93597 0.00000 0.00001 -0.00003 -0.00002 -0.93599 D39 1.15138 0.00000 0.00002 -0.00004 -0.00002 1.15136 D40 -0.93519 0.00000 0.00003 -0.00008 -0.00004 -0.93523 D41 1.16955 0.00000 0.00003 -0.00007 -0.00004 1.16951 D42 -3.02628 0.00000 0.00004 -0.00008 -0.00004 -3.02633 D43 1.12443 0.00000 0.00001 -0.00007 -0.00006 1.12437 D44 -3.05402 0.00000 0.00001 -0.00007 -0.00005 -3.05408 D45 -0.96667 0.00000 0.00002 -0.00007 -0.00006 -0.96672 D46 -3.11333 0.00000 -0.00010 -0.00007 -0.00017 -3.11350 D47 -0.98522 0.00000 -0.00011 -0.00007 -0.00017 -0.98540 D48 1.04152 0.00000 -0.00011 -0.00007 -0.00018 1.04134 D49 1.03452 0.00000 -0.00011 -0.00006 -0.00017 1.03435 D50 -3.12056 0.00000 -0.00011 -0.00005 -0.00017 -3.12073 D51 -1.09381 0.00000 -0.00011 -0.00006 -0.00017 -1.09398 D52 -1.00149 0.00000 -0.00010 -0.00006 -0.00017 -1.00165 D53 1.12662 0.00000 -0.00011 -0.00006 -0.00016 1.12645 D54 -3.12982 0.00000 -0.00010 -0.00006 -0.00017 -3.12999 D55 -3.13748 0.00000 -0.00005 -0.00007 -0.00012 -3.13760 D56 -1.04734 0.00000 -0.00005 -0.00007 -0.00012 -1.04746 D57 1.05561 0.00000 -0.00005 -0.00006 -0.00012 1.05549 D58 1.01926 0.00000 -0.00005 -0.00007 -0.00012 1.01914 D59 3.10939 0.00000 -0.00004 -0.00007 -0.00012 3.10927 D60 -1.07085 0.00000 -0.00005 -0.00007 -0.00011 -1.07096 D61 -1.01270 0.00000 -0.00005 -0.00006 -0.00011 -1.01281 D62 1.07744 0.00000 -0.00005 -0.00006 -0.00011 1.07732 D63 -3.10280 0.00000 -0.00005 -0.00006 -0.00011 -3.10291 D64 2.97630 0.00000 -0.00010 -0.00001 -0.00010 2.97619 D65 -1.20723 0.00000 -0.00010 -0.00001 -0.00010 -1.20733 D66 0.86479 0.00000 -0.00011 -0.00001 -0.00011 0.86467 D67 -1.20768 0.00000 -0.00009 -0.00002 -0.00011 -1.20779 D68 0.89198 0.00000 -0.00009 -0.00002 -0.00011 0.89186 D69 2.96399 0.00000 -0.00010 -0.00002 -0.00012 2.96387 D70 0.86168 0.00000 -0.00010 -0.00002 -0.00012 0.86156 D71 2.96134 0.00000 -0.00010 -0.00001 -0.00012 2.96122 D72 -1.24983 0.00000 -0.00011 -0.00002 -0.00012 -1.24995 D73 3.09932 0.00000 -0.00001 -0.00001 -0.00001 3.09930 D74 -1.05309 0.00000 -0.00001 -0.00001 -0.00001 -1.05310 D75 0.97154 0.00000 -0.00001 -0.00001 -0.00002 0.97152 D76 0.97742 0.00000 0.00001 -0.00002 -0.00001 0.97741 D77 3.10820 0.00000 0.00001 -0.00002 -0.00001 3.10820 D78 -1.15035 0.00000 0.00001 -0.00002 -0.00001 -1.15037 D79 -1.05209 0.00000 0.00001 -0.00001 -0.00001 -1.05210 D80 1.07869 0.00000 0.00001 -0.00001 -0.00001 1.07869 D81 3.10332 0.00000 0.00000 -0.00002 -0.00001 3.10331 D82 3.13665 0.00000 0.00004 0.00004 0.00007 3.13672 D83 -1.05635 0.00000 0.00004 0.00003 0.00007 -1.05627 D84 1.04589 0.00000 0.00004 0.00004 0.00007 1.04596 D85 1.00963 0.00000 0.00004 0.00003 0.00007 1.00970 D86 3.09982 0.00000 0.00004 0.00003 0.00007 3.09989 D87 -1.08113 0.00000 0.00004 0.00004 0.00007 -1.08106 D88 -1.02138 0.00000 0.00004 0.00004 0.00008 -1.02131 D89 1.06880 0.00000 0.00004 0.00003 0.00008 1.06888 D90 -3.11215 0.00000 0.00004 0.00004 0.00008 -3.11207 D91 3.05034 0.00000 -0.00001 -0.00002 -0.00003 3.05031 D92 -1.13375 0.00000 -0.00002 -0.00001 -0.00003 -1.13378 D93 0.94895 0.00000 -0.00002 -0.00003 -0.00004 0.94891 D94 -1.11988 0.00000 -0.00003 -0.00001 -0.00004 -1.11991 D95 0.97922 0.00000 -0.00004 0.00000 -0.00003 0.97918 D96 3.06192 0.00000 -0.00003 -0.00001 -0.00005 3.06187 D97 0.95043 0.00000 -0.00003 -0.00001 -0.00004 0.95038 D98 3.04952 0.00000 -0.00004 0.00000 -0.00004 3.04948 D99 -1.15096 0.00000 -0.00004 -0.00002 -0.00006 -1.15102 D100 3.12036 0.00000 0.00004 -0.00001 0.00003 3.12039 D101 -1.03391 0.00000 0.00004 -0.00001 0.00003 -1.03388 D102 0.99273 0.00000 0.00004 -0.00002 0.00003 0.99276 D103 0.99314 0.00000 0.00006 0.00000 0.00006 0.99320 D104 3.12206 0.00000 0.00006 0.00000 0.00006 3.12212 D105 -1.13449 0.00000 0.00006 -0.00001 0.00005 -1.13443 D106 -1.03920 0.00000 0.00006 -0.00001 0.00005 -1.03915 D107 1.08971 0.00000 0.00006 -0.00001 0.00005 1.08976 D108 3.11635 0.00000 0.00006 -0.00001 0.00005 3.11640 D109 3.13854 0.00000 -0.00001 0.00000 -0.00001 3.13853 D110 -1.05463 0.00000 -0.00001 -0.00001 -0.00001 -1.05464 D111 1.04823 0.00000 -0.00001 0.00000 -0.00001 1.04822 D112 1.01274 0.00000 -0.00001 0.00000 -0.00001 1.01273 D113 3.10275 0.00000 -0.00001 0.00000 -0.00001 3.10274 D114 -1.07758 0.00000 -0.00001 0.00000 -0.00001 -1.07758 D115 -1.01937 0.00000 -0.00001 0.00000 -0.00001 -1.01938 D116 1.07064 0.00000 -0.00001 0.00000 -0.00001 1.07063 D117 -3.10968 0.00000 -0.00001 0.00000 -0.00001 -3.10969 D118 -3.06639 0.00000 -0.00002 -0.00002 -0.00004 -3.06643 D119 -0.95383 0.00000 -0.00002 -0.00003 -0.00005 -0.95387 D120 1.12354 0.00000 -0.00002 -0.00002 -0.00004 1.12350 D121 -0.94584 0.00000 -0.00001 -0.00001 -0.00002 -0.94586 D122 1.16673 0.00000 -0.00001 -0.00002 -0.00003 1.16670 D123 -3.03909 0.00000 -0.00001 -0.00001 -0.00002 -3.03912 D124 1.10688 0.00000 -0.00003 -0.00002 -0.00005 1.10683 D125 -3.06374 0.00000 -0.00003 -0.00003 -0.00006 -3.06380 D126 -0.98637 0.00000 -0.00003 -0.00002 -0.00005 -0.98642 D127 -3.10720 0.00000 -0.00001 -0.00002 -0.00003 -3.10724 D128 -0.97911 0.00000 -0.00001 -0.00002 -0.00003 -0.97914 D129 1.04733 0.00000 -0.00001 -0.00002 -0.00003 1.04730 D130 1.03572 0.00000 -0.00001 -0.00002 -0.00003 1.03570 D131 -3.11937 0.00000 -0.00001 -0.00002 -0.00002 -3.11940 D132 -1.09293 0.00000 -0.00001 -0.00002 -0.00003 -1.09296 D133 -0.99412 0.00000 -0.00001 -0.00002 -0.00003 -0.99415 D134 1.13397 0.00000 -0.00001 -0.00002 -0.00003 1.13394 D135 -3.12277 0.00000 -0.00001 -0.00002 -0.00003 -3.12280 D136 -3.13808 0.00000 -0.00002 -0.00002 -0.00004 -3.13812 D137 -1.04758 0.00000 -0.00002 -0.00002 -0.00004 -1.04762 D138 1.05481 0.00000 -0.00002 -0.00002 -0.00004 1.05477 D139 1.01831 0.00000 -0.00002 -0.00002 -0.00004 1.01827 D140 3.10881 0.00000 -0.00002 -0.00002 -0.00004 3.10877 D141 -1.07198 0.00000 -0.00002 -0.00002 -0.00004 -1.07203 D142 -1.01229 0.00000 -0.00002 -0.00002 -0.00004 -1.01232 D143 1.07821 0.00000 -0.00002 -0.00002 -0.00004 1.07818 D144 -3.10258 0.00000 -0.00002 -0.00002 -0.00004 -3.10262 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.152879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5311 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5385 -DE/DX = 0.0 ! ! R4 R(1,41) 1.539 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5279 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0901 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5411 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0941 -DE/DX = 0.0 ! ! R11 R(6,9) 1.5312 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0976 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(9,12) 1.093 -DE/DX = 0.0 ! ! R15 R(9,13) 1.095 -DE/DX = 0.0 ! ! R16 R(9,14) 1.095 -DE/DX = 0.0 ! ! R17 R(15,16) 1.53 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0888 -DE/DX = 0.0 ! ! R20 R(16,19) 1.54 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0945 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0962 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5311 -DE/DX = 0.0 ! ! R24 R(19,23) 1.0977 -DE/DX = 0.0 ! ! R25 R(19,24) 1.0976 -DE/DX = 0.0 ! ! R26 R(22,25) 1.093 -DE/DX = 0.0 ! ! R27 R(22,26) 1.0949 -DE/DX = 0.0 ! ! R28 R(22,27) 1.0951 -DE/DX = 0.0 ! ! R29 R(28,29) 1.529 -DE/DX = 0.0 ! ! R30 R(28,30) 1.0938 -DE/DX = 0.0 ! ! R31 R(28,31) 1.0901 -DE/DX = 0.0 ! ! R32 R(29,32) 1.5409 -DE/DX = 0.0 ! ! R33 R(29,33) 1.0946 -DE/DX = 0.0 ! ! R34 R(29,34) 1.0956 -DE/DX = 0.0 ! ! R35 R(32,35) 1.5312 -DE/DX = 0.0 ! ! R36 R(32,36) 1.0975 -DE/DX = 0.0 ! ! R37 R(32,37) 1.0975 -DE/DX = 0.0 ! ! R38 R(35,38) 1.093 -DE/DX = 0.0 ! ! R39 R(35,39) 1.095 -DE/DX = 0.0 ! ! R40 R(35,40) 1.095 -DE/DX = 0.0 ! ! R41 R(41,42) 1.5304 -DE/DX = 0.0 ! ! R42 R(41,43) 1.0917 -DE/DX = 0.0 ! ! R43 R(41,44) 1.0921 -DE/DX = 0.0 ! ! R44 R(42,45) 1.5405 -DE/DX = 0.0 ! ! R45 R(42,46) 1.0928 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0948 -DE/DX = 0.0 ! ! R47 R(45,48) 1.5313 -DE/DX = 0.0 ! ! R48 R(45,49) 1.0977 -DE/DX = 0.0 ! ! R49 R(45,50) 1.0975 -DE/DX = 0.0 ! ! R50 R(48,51) 1.093 -DE/DX = 0.0 ! ! R51 R(48,52) 1.095 -DE/DX = 0.0 ! ! R52 R(48,53) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.8391 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.3201 -DE/DX = 0.0 ! ! A3 A(2,1,41) 111.737 -DE/DX = 0.0 ! ! A4 A(15,1,28) 108.0423 -DE/DX = 0.0 ! ! A5 A(15,1,41) 112.1912 -DE/DX = 0.0 ! ! A6 A(28,1,41) 108.5278 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7079 -DE/DX = 0.0 ! ! A8 A(1,2,4) 104.8996 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7571 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8667 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.3393 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7086 -DE/DX = 0.0 ! ! A13 A(2,3,6) 109.6675 -DE/DX = 0.0 ! ! A14 A(2,3,7) 111.6539 -DE/DX = 0.0 ! ! A15 A(2,3,8) 110.6042 -DE/DX = 0.0 ! ! A16 A(6,3,7) 108.7371 -DE/DX = 0.0 ! ! A17 A(6,3,8) 108.648 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.4467 -DE/DX = 0.0 ! ! A19 A(3,6,9) 112.3286 -DE/DX = 0.0 ! ! A20 A(3,6,10) 109.4147 -DE/DX = 0.0 ! ! A21 A(3,6,11) 109.2981 -DE/DX = 0.0 ! ! A22 A(9,6,10) 109.5812 -DE/DX = 0.0 ! ! A23 A(9,6,11) 109.6559 -DE/DX = 0.0 ! ! A24 A(10,6,11) 106.3849 -DE/DX = 0.0 ! ! A25 A(6,9,12) 110.7143 -DE/DX = 0.0 ! ! A26 A(6,9,13) 111.3592 -DE/DX = 0.0 ! ! A27 A(6,9,14) 111.372 -DE/DX = 0.0 ! ! A28 A(12,9,13) 107.6686 -DE/DX = 0.0 ! ! A29 A(12,9,14) 107.6606 -DE/DX = 0.0 ! ! A30 A(13,9,14) 107.8976 -DE/DX = 0.0 ! ! A31 A(1,15,16) 116.7055 -DE/DX = 0.0 ! ! A32 A(1,15,17) 105.5052 -DE/DX = 0.0 ! ! A33 A(1,15,18) 106.2346 -DE/DX = 0.0 ! ! A34 A(16,15,17) 110.2175 -DE/DX = 0.0 ! ! A35 A(16,15,18) 110.105 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6122 -DE/DX = 0.0 ! ! A37 A(15,16,19) 110.2133 -DE/DX = 0.0 ! ! A38 A(15,16,20) 110.7921 -DE/DX = 0.0 ! ! A39 A(15,16,21) 111.0324 -DE/DX = 0.0 ! ! A40 A(19,16,20) 108.6624 -DE/DX = 0.0 ! ! A41 A(19,16,21) 109.0783 -DE/DX = 0.0 ! ! A42 A(20,16,21) 106.9703 -DE/DX = 0.0 ! ! A43 A(16,19,22) 112.4192 -DE/DX = 0.0 ! ! A44 A(16,19,23) 109.324 -DE/DX = 0.0 ! ! A45 A(16,19,24) 109.3113 -DE/DX = 0.0 ! ! A46 A(22,19,23) 109.7041 -DE/DX = 0.0 ! ! A47 A(22,19,24) 109.5756 -DE/DX = 0.0 ! ! A48 A(23,19,24) 106.3201 -DE/DX = 0.0 ! ! A49 A(19,22,25) 110.7393 -DE/DX = 0.0 ! ! A50 A(19,22,26) 111.3521 -DE/DX = 0.0 ! ! A51 A(19,22,27) 111.3757 -DE/DX = 0.0 ! ! A52 A(25,22,26) 107.6616 -DE/DX = 0.0 ! ! A53 A(25,22,27) 107.6755 -DE/DX = 0.0 ! ! A54 A(26,22,27) 107.8673 -DE/DX = 0.0 ! ! A55 A(1,28,29) 117.2986 -DE/DX = 0.0 ! ! A56 A(1,28,30) 105.6376 -DE/DX = 0.0 ! ! A57 A(1,28,31) 105.6529 -DE/DX = 0.0 ! ! A58 A(29,28,30) 110.4345 -DE/DX = 0.0 ! ! A59 A(29,28,31) 109.4924 -DE/DX = 0.0 ! ! A60 A(30,28,31) 107.856 -DE/DX = 0.0 ! ! A61 A(28,29,32) 109.9009 -DE/DX = 0.0 ! ! A62 A(28,29,33) 111.247 -DE/DX = 0.0 ! ! A63 A(28,29,34) 110.9454 -DE/DX = 0.0 ! ! A64 A(32,29,33) 108.5655 -DE/DX = 0.0 ! ! A65 A(32,29,34) 108.8261 -DE/DX = 0.0 ! ! A66 A(33,29,34) 107.2675 -DE/DX = 0.0 ! ! A67 A(29,32,35) 112.3355 -DE/DX = 0.0 ! ! A68 A(29,32,36) 109.341 -DE/DX = 0.0 ! ! A69 A(29,32,37) 109.3532 -DE/DX = 0.0 ! ! A70 A(35,32,36) 109.6548 -DE/DX = 0.0 ! ! A71 A(35,32,37) 109.5899 -DE/DX = 0.0 ! ! A72 A(36,32,37) 106.3887 -DE/DX = 0.0 ! ! A73 A(32,35,38) 110.7068 -DE/DX = 0.0 ! ! A74 A(32,35,39) 111.3655 -DE/DX = 0.0 ! ! A75 A(32,35,40) 111.3657 -DE/DX = 0.0 ! ! A76 A(38,35,39) 107.664 -DE/DX = 0.0 ! ! A77 A(38,35,40) 107.6772 -DE/DX = 0.0 ! ! A78 A(39,35,40) 107.8935 -DE/DX = 0.0 ! ! A79 A(1,41,42) 118.2266 -DE/DX = 0.0 ! ! A80 A(1,41,43) 105.5637 -DE/DX = 0.0 ! ! A81 A(1,41,44) 105.8757 -DE/DX = 0.0 ! ! A82 A(42,41,43) 110.2394 -DE/DX = 0.0 ! ! A83 A(42,41,44) 109.0147 -DE/DX = 0.0 ! ! A84 A(43,41,44) 107.3631 -DE/DX = 0.0 ! ! A85 A(41,42,45) 109.7481 -DE/DX = 0.0 ! ! A86 A(41,42,46) 111.6874 -DE/DX = 0.0 ! ! A87 A(41,42,47) 110.5883 -DE/DX = 0.0 ! ! A88 A(45,42,46) 109.0328 -DE/DX = 0.0 ! ! A89 A(45,42,47) 108.7143 -DE/DX = 0.0 ! ! A90 A(46,42,47) 106.9832 -DE/DX = 0.0 ! ! A91 A(42,45,48) 112.3331 -DE/DX = 0.0 ! ! A92 A(42,45,49) 109.4359 -DE/DX = 0.0 ! ! A93 A(42,45,50) 109.3511 -DE/DX = 0.0 ! ! A94 A(48,45,49) 109.5663 -DE/DX = 0.0 ! ! A95 A(48,45,50) 109.6386 -DE/DX = 0.0 ! ! A96 A(49,45,50) 106.3357 -DE/DX = 0.0 ! ! A97 A(45,48,51) 110.7287 -DE/DX = 0.0 ! ! A98 A(45,48,52) 111.3728 -DE/DX = 0.0 ! ! A99 A(45,48,53) 111.3656 -DE/DX = 0.0 ! ! A100 A(51,48,52) 107.6705 -DE/DX = 0.0 ! ! A101 A(51,48,53) 107.6648 -DE/DX = 0.0 ! ! A102 A(52,48,53) 107.8687 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 59.9485 -DE/DX = 0.0 ! ! D2 D(15,1,2,4) -63.1895 -DE/DX = 0.0 ! ! D3 D(15,1,2,5) -176.9006 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 176.6404 -DE/DX = 0.0 ! ! D5 D(28,1,2,4) 53.5024 -DE/DX = 0.0 ! ! D6 D(28,1,2,5) -60.2086 -DE/DX = 0.0 ! ! D7 D(41,1,2,3) -64.4995 -DE/DX = 0.0 ! ! D8 D(41,1,2,4) 172.3624 -DE/DX = 0.0 ! ! D9 D(41,1,2,5) 58.6514 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 171.0374 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 48.284 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) -65.784 -DE/DX = 0.0 ! ! D13 D(28,1,15,16) 54.808 -DE/DX = 0.0 ! ! D14 D(28,1,15,17) -67.9454 -DE/DX = 0.0 ! ! D15 D(28,1,15,18) 177.9866 -DE/DX = 0.0 ! ! D16 D(41,1,15,16) -64.783 -DE/DX = 0.0 ! ! D17 D(41,1,15,17) 172.4637 -DE/DX = 0.0 ! ! D18 D(41,1,15,18) 58.3956 -DE/DX = 0.0 ! ! D19 D(2,1,28,29) 59.3162 -DE/DX = 0.0 ! ! D20 D(2,1,28,30) -64.2198 -DE/DX = 0.0 ! ! D21 D(2,1,28,31) -178.3685 -DE/DX = 0.0 ! ! D22 D(15,1,28,29) 176.5306 -DE/DX = 0.0 ! ! D23 D(15,1,28,30) 52.9946 -DE/DX = 0.0 ! ! D24 D(15,1,28,31) -61.1541 -DE/DX = 0.0 ! ! D25 D(41,1,28,29) -61.5914 -DE/DX = 0.0 ! ! D26 D(41,1,28,30) 174.8725 -DE/DX = 0.0 ! ! D27 D(41,1,28,31) 60.7238 -DE/DX = 0.0 ! ! D28 D(2,1,41,42) 86.0586 -DE/DX = 0.0 ! ! D29 D(2,1,41,43) -37.796 -DE/DX = 0.0 ! ! D30 D(2,1,41,44) -151.4543 -DE/DX = 0.0 ! ! D31 D(15,1,41,42) -36.494 -DE/DX = 0.0 ! ! D32 D(15,1,41,43) -160.3486 -DE/DX = 0.0 ! ! D33 D(15,1,41,44) 85.9932 -DE/DX = 0.0 ! ! D34 D(28,1,41,42) -155.8008 -DE/DX = 0.0 ! ! D35 D(28,1,41,43) 80.3446 -DE/DX = 0.0 ! ! D36 D(28,1,41,44) -33.3137 -DE/DX = 0.0 ! ! D37 D(1,2,3,6) -174.2197 -DE/DX = 0.0 ! ! D38 D(1,2,3,7) -53.6273 -DE/DX = 0.0 ! ! D39 D(1,2,3,8) 65.9694 -DE/DX = 0.0 ! ! D40 D(4,2,3,6) -53.5822 -DE/DX = 0.0 ! ! D41 D(4,2,3,7) 67.0102 -DE/DX = 0.0 ! ! D42 D(4,2,3,8) -173.3931 -DE/DX = 0.0 ! ! D43 D(5,2,3,6) 64.4249 -DE/DX = 0.0 ! ! D44 D(5,2,3,7) -174.9827 -DE/DX = 0.0 ! ! D45 D(5,2,3,8) -55.386 -DE/DX = 0.0 ! ! D46 D(2,3,6,9) -178.3807 -DE/DX = 0.0 ! ! D47 D(2,3,6,10) -56.4492 -DE/DX = 0.0 ! ! D48 D(2,3,6,11) 59.6747 -DE/DX = 0.0 ! ! D49 D(7,3,6,9) 59.2736 -DE/DX = 0.0 ! ! D50 D(7,3,6,10) -178.7949 -DE/DX = 0.0 ! ! D51 D(7,3,6,11) -62.671 -DE/DX = 0.0 ! ! D52 D(8,3,6,9) -57.3809 -DE/DX = 0.0 ! ! D53 D(8,3,6,10) 64.5506 -DE/DX = 0.0 ! ! D54 D(8,3,6,11) -179.3256 -DE/DX = 0.0 ! ! D55 D(3,6,9,12) -179.7641 -DE/DX = 0.0 ! ! D56 D(3,6,9,13) -60.0083 -DE/DX = 0.0 ! ! D57 D(3,6,9,14) 60.4817 -DE/DX = 0.0 ! ! D58 D(10,6,9,12) 58.3991 -DE/DX = 0.0 ! ! D59 D(10,6,9,13) 178.1549 -DE/DX = 0.0 ! ! D60 D(10,6,9,14) -61.3551 -DE/DX = 0.0 ! ! D61 D(11,6,9,12) -58.0232 -DE/DX = 0.0 ! ! D62 D(11,6,9,13) 61.7326 -DE/DX = 0.0 ! ! D63 D(11,6,9,14) -177.7774 -DE/DX = 0.0 ! ! D64 D(1,15,16,19) 170.5292 -DE/DX = 0.0 ! ! D65 D(1,15,16,20) -69.1693 -DE/DX = 0.0 ! ! D66 D(1,15,16,21) 49.5486 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) -69.1951 -DE/DX = 0.0 ! ! D68 D(17,15,16,20) 51.1064 -DE/DX = 0.0 ! ! D69 D(17,15,16,21) 169.8243 -DE/DX = 0.0 ! ! D70 D(18,15,16,19) 49.3707 -DE/DX = 0.0 ! ! D71 D(18,15,16,20) 169.6723 -DE/DX = 0.0 ! ! D72 D(18,15,16,21) -71.6099 -DE/DX = 0.0 ! ! D73 D(15,16,19,22) 177.5777 -DE/DX = 0.0 ! ! D74 D(15,16,19,23) -60.3374 -DE/DX = 0.0 ! ! D75 D(15,16,19,24) 55.6653 -DE/DX = 0.0 ! ! D76 D(20,16,19,22) 56.002 -DE/DX = 0.0 ! ! D77 D(20,16,19,23) 178.0869 -DE/DX = 0.0 ! ! D78 D(20,16,19,24) -65.9105 -DE/DX = 0.0 ! ! D79 D(21,16,19,22) -60.2803 -DE/DX = 0.0 ! ! D80 D(21,16,19,23) 61.8046 -DE/DX = 0.0 ! ! D81 D(21,16,19,24) 177.8073 -DE/DX = 0.0 ! ! D82 D(16,19,22,25) 179.7168 -DE/DX = 0.0 ! ! D83 D(16,19,22,26) -60.5242 -DE/DX = 0.0 ! ! D84 D(16,19,22,27) 59.9248 -DE/DX = 0.0 ! ! D85 D(23,19,22,25) 57.8476 -DE/DX = 0.0 ! ! D86 D(23,19,22,26) 177.6066 -DE/DX = 0.0 ! ! D87 D(23,19,22,27) -61.9444 -DE/DX = 0.0 ! ! D88 D(24,19,22,25) -58.521 -DE/DX = 0.0 ! ! D89 D(24,19,22,26) 61.238 -DE/DX = 0.0 ! ! D90 D(24,19,22,27) -178.313 -DE/DX = 0.0 ! ! D91 D(1,28,29,32) 174.7715 -DE/DX = 0.0 ! ! D92 D(1,28,29,33) -64.9593 -DE/DX = 0.0 ! ! D93 D(1,28,29,34) 54.3709 -DE/DX = 0.0 ! ! D94 D(30,28,29,32) -64.1642 -DE/DX = 0.0 ! ! D95 D(30,28,29,33) 56.1049 -DE/DX = 0.0 ! ! D96 D(30,28,29,34) 175.4352 -DE/DX = 0.0 ! ! D97 D(31,28,29,32) 54.4555 -DE/DX = 0.0 ! ! D98 D(31,28,29,33) 174.7246 -DE/DX = 0.0 ! ! D99 D(31,28,29,34) -65.9451 -DE/DX = 0.0 ! ! D100 D(28,29,32,35) 178.7834 -DE/DX = 0.0 ! ! D101 D(28,29,32,36) -59.2386 -DE/DX = 0.0 ! ! D102 D(28,29,32,37) 56.8793 -DE/DX = 0.0 ! ! D103 D(33,29,32,35) 56.9028 -DE/DX = 0.0 ! ! D104 D(33,29,32,36) 178.8808 -DE/DX = 0.0 ! ! D105 D(33,29,32,37) -65.0013 -DE/DX = 0.0 ! ! D106 D(34,29,32,35) -59.542 -DE/DX = 0.0 ! ! D107 D(34,29,32,36) 62.436 -DE/DX = 0.0 ! ! D108 D(34,29,32,37) 178.5539 -DE/DX = 0.0 ! ! D109 D(29,32,35,38) 179.8248 -DE/DX = 0.0 ! ! D110 D(29,32,35,39) -60.426 -DE/DX = 0.0 ! ! D111 D(29,32,35,40) 60.0589 -DE/DX = 0.0 ! ! D112 D(36,32,35,38) 58.0254 -DE/DX = 0.0 ! ! D113 D(36,32,35,39) 177.7746 -DE/DX = 0.0 ! ! D114 D(36,32,35,40) -61.7405 -DE/DX = 0.0 ! ! D115 D(37,32,35,38) -58.4059 -DE/DX = 0.0 ! ! D116 D(37,32,35,39) 61.3433 -DE/DX = 0.0 ! ! D117 D(37,32,35,40) -178.1718 -DE/DX = 0.0 ! ! D118 D(1,41,42,45) -175.6913 -DE/DX = 0.0 ! ! D119 D(1,41,42,46) -54.6502 -DE/DX = 0.0 ! ! D120 D(1,41,42,47) 64.374 -DE/DX = 0.0 ! ! D121 D(43,41,42,45) -54.1924 -DE/DX = 0.0 ! ! D122 D(43,41,42,46) 66.8486 -DE/DX = 0.0 ! ! D123 D(43,41,42,47) -174.1272 -DE/DX = 0.0 ! ! D124 D(44,41,42,45) 63.4197 -DE/DX = 0.0 ! ! D125 D(44,41,42,46) -175.5392 -DE/DX = 0.0 ! ! D126 D(44,41,42,47) -56.515 -DE/DX = 0.0 ! ! D127 D(41,42,45,48) -178.0296 -DE/DX = 0.0 ! ! D128 D(41,42,45,49) -56.099 -DE/DX = 0.0 ! ! D129 D(41,42,45,50) 60.0076 -DE/DX = 0.0 ! ! D130 D(46,42,45,48) 59.3425 -DE/DX = 0.0 ! ! D131 D(46,42,45,49) -178.727 -DE/DX = 0.0 ! ! D132 D(46,42,45,50) -62.6204 -DE/DX = 0.0 ! ! D133 D(47,42,45,48) -56.9588 -DE/DX = 0.0 ! ! D134 D(47,42,45,49) 64.9717 -DE/DX = 0.0 ! ! D135 D(47,42,45,50) -178.9216 -DE/DX = 0.0 ! ! D136 D(42,45,48,51) -179.7989 -DE/DX = 0.0 ! ! D137 D(42,45,48,52) -60.022 -DE/DX = 0.0 ! ! D138 D(42,45,48,53) 60.4362 -DE/DX = 0.0 ! ! D139 D(49,45,48,51) 58.3448 -DE/DX = 0.0 ! ! D140 D(49,45,48,52) 178.1217 -DE/DX = 0.0 ! ! D141 D(49,45,48,53) -61.4201 -DE/DX = 0.0 ! ! D142 D(50,45,48,51) -57.9998 -DE/DX = 0.0 ! ! D143 D(50,45,48,52) 61.7771 -DE/DX = 0.0 ! ! D144 D(50,45,48,53) -177.7647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.356555 -0.016633 -0.261015 2 6 0 -0.425961 -1.469335 -0.754450 3 6 0 0.867449 -2.278377 -0.838840 4 1 0 -0.891781 -1.408867 -1.742454 5 1 0 -1.125295 -1.975059 -0.088544 6 6 0 0.582406 -3.645692 -1.490129 7 1 0 1.630418 -1.760075 -1.428697 8 1 0 1.282482 -2.446120 0.159453 9 6 0 1.833761 -4.524634 -1.569077 10 1 0 -0.197327 -4.166228 -0.919364 11 1 0 0.176537 -3.489882 -2.497842 12 1 0 1.603037 -5.484493 -2.038220 13 1 0 2.620675 -4.045907 -2.161241 14 1 0 2.240123 -4.730693 -0.573396 15 6 0 0.552697 0.781369 -1.199467 16 6 0 0.583824 2.298116 -1.001329 17 1 0 0.213860 0.539197 -2.210652 18 1 0 1.552633 0.367593 -1.079135 19 6 0 1.707346 2.922558 -1.849409 20 1 0 -0.369231 2.748164 -1.296569 21 1 0 0.745748 2.554013 0.052221 22 6 0 1.746015 4.448913 -1.734674 23 1 0 2.672965 2.503460 -1.538308 24 1 0 1.570940 2.636100 -2.900118 25 1 0 2.555031 4.862358 -2.342301 26 1 0 0.808877 4.898447 -2.078984 27 1 0 1.911181 4.767353 -0.699978 28 6 0 -1.775654 0.569152 -0.360443 29 6 0 -2.879326 -0.127682 0.435925 30 1 0 -2.018799 0.573447 -1.426866 31 1 0 -1.689721 1.605324 -0.033042 32 6 0 -4.193023 0.669193 0.319621 33 1 0 -3.053923 -1.143249 0.066886 34 1 0 -2.607341 -0.208476 1.494110 35 6 0 -5.346648 0.002754 1.074389 36 1 0 -4.037432 1.684830 0.705315 37 1 0 -4.460095 0.777641 -0.739374 38 1 0 -6.262945 0.590602 0.976977 39 1 0 -5.552007 -0.999679 0.684673 40 1 0 -5.123480 -0.090660 2.142354 41 6 0 0.105017 0.065982 1.204799 42 6 0 1.608443 0.089654 1.490011 43 1 0 -0.361341 -0.783751 1.707081 44 1 0 -0.348345 0.973069 1.610082 45 6 0 1.850101 0.065022 3.011238 46 1 0 2.119401 -0.761975 1.034178 47 1 0 2.064522 0.994929 1.076512 48 6 0 3.338284 0.135795 3.365243 49 1 0 1.320640 0.905221 3.478835 50 1 0 1.413407 -0.848798 3.434093 51 1 0 3.479691 0.113013 4.448825 52 1 0 3.890215 -0.709053 2.940176 53 1 0 3.794193 1.057919 2.989972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870541 0.2648019 0.2077221 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59704 -10.37888 -10.37854 -10.37845 -10.37731 Alpha occ. eigenvalues -- -10.32405 -10.32385 -10.32348 -10.32278 -10.30282 Alpha occ. eigenvalues -- -10.30280 -10.30252 -10.30247 -10.27643 -10.27607 Alpha occ. eigenvalues -- -10.27592 -10.27551 -1.14021 -0.94106 -0.93991 Alpha occ. eigenvalues -- -0.93717 -0.91484 -0.86573 -0.86250 -0.86107 Alpha occ. eigenvalues -- -0.82311 -0.78349 -0.77577 -0.77293 -0.72043 Alpha occ. eigenvalues -- -0.71030 -0.70835 -0.70426 -0.70293 -0.65180 Alpha occ. eigenvalues -- -0.64819 -0.63553 -0.61473 -0.61210 -0.59098 Alpha occ. eigenvalues -- -0.58912 -0.55539 -0.55434 -0.54215 -0.54035 Alpha occ. eigenvalues -- -0.53935 -0.53883 -0.53742 -0.53447 -0.52327 Alpha occ. eigenvalues -- -0.50913 -0.50762 -0.50390 -0.49033 -0.48857 Alpha occ. eigenvalues -- -0.48525 -0.47826 -0.46427 -0.46225 -0.45904 Alpha occ. eigenvalues -- -0.45777 -0.45337 -0.44960 -0.44874 -0.44792 Alpha occ. eigenvalues -- -0.44533 -0.44490 -0.44425 -0.44242 Alpha virt. eigenvalues -- -0.07696 -0.06274 -0.04937 -0.04696 -0.04314 Alpha virt. eigenvalues -- -0.03258 -0.02245 -0.01877 -0.01537 -0.01362 Alpha virt. eigenvalues -- -0.00065 0.00324 0.00620 0.01521 0.02413 Alpha virt. eigenvalues -- 0.03021 0.03578 0.03858 0.04046 0.04455 Alpha virt. eigenvalues -- 0.04809 0.04965 0.05793 0.06413 0.06672 Alpha virt. eigenvalues -- 0.06954 0.07162 0.07444 0.07922 0.08341 Alpha virt. eigenvalues -- 0.08461 0.08652 0.08829 0.08841 0.09002 Alpha virt. eigenvalues -- 0.09442 0.09558 0.10196 0.10634 0.10987 Alpha virt. eigenvalues -- 0.11564 0.12513 0.13111 0.13699 0.13750 Alpha virt. eigenvalues -- 0.13992 0.14612 0.15288 0.16219 0.16871 Alpha virt. eigenvalues -- 0.17384 0.17627 0.34078 0.34678 0.35438 Alpha virt. eigenvalues -- 0.35913 0.36365 0.38206 0.38972 0.39531 Alpha virt. eigenvalues -- 0.40060 0.41812 0.42480 0.43051 0.43330 Alpha virt. eigenvalues -- 0.43666 0.44360 0.44941 0.45972 0.46247 Alpha virt. eigenvalues -- 0.47074 0.47486 0.49305 0.50375 0.50881 Alpha virt. eigenvalues -- 0.51510 0.51849 0.52312 0.52893 0.53592 Alpha virt. eigenvalues -- 0.54518 0.55484 0.57769 0.58214 0.59086 Alpha virt. eigenvalues -- 0.59725 0.60975 0.62102 0.64025 0.64815 Alpha virt. eigenvalues -- 0.65595 0.66245 0.68195 0.68906 0.69382 Alpha virt. eigenvalues -- 0.70010 0.70197 0.70743 0.71146 0.72663 Alpha virt. eigenvalues -- 0.73460 0.74667 0.74727 0.75031 0.75913 Alpha virt. eigenvalues -- 0.76527 0.76621 0.77248 0.78021 0.78357 Alpha virt. eigenvalues -- 0.78427 0.78506 0.78998 0.80074 0.80535 Alpha virt. eigenvalues -- 0.81045 0.81224 0.81526 0.81737 0.82306 Alpha virt. eigenvalues -- 0.82596 0.83232 0.83579 0.84111 0.84185 Alpha virt. eigenvalues -- 0.84869 0.85107 0.85996 0.86599 0.87700 Alpha virt. eigenvalues -- 0.88750 0.89069 0.89706 0.91814 0.92625 Alpha virt. eigenvalues -- 0.95749 0.97647 0.98558 1.01974 1.03344 Alpha virt. eigenvalues -- 1.06921 1.07812 1.10634 1.11472 1.12106 Alpha virt. eigenvalues -- 1.19152 1.19683 1.21800 1.22709 1.24037 Alpha virt. eigenvalues -- 1.25335 1.25885 1.27177 1.30146 1.33401 Alpha virt. eigenvalues -- 1.34023 1.35736 1.37830 1.38585 1.39934 Alpha virt. eigenvalues -- 1.42389 1.42908 1.43334 1.46445 1.47362 Alpha virt. eigenvalues -- 1.48212 1.50807 1.52715 1.54697 1.55277 Alpha virt. eigenvalues -- 1.55867 1.56676 1.57129 1.57526 1.57821 Alpha virt. eigenvalues -- 1.58253 1.59599 1.62666 1.63713 1.66362 Alpha virt. eigenvalues -- 1.67653 1.68389 1.69704 1.70864 1.72674 Alpha virt. eigenvalues -- 1.73043 1.73586 1.74052 1.75838 1.76410 Alpha virt. eigenvalues -- 1.77194 1.77708 1.78089 1.78697 1.79945 Alpha virt. eigenvalues -- 1.80099 1.81493 1.81874 1.82143 1.82816 Alpha virt. eigenvalues -- 1.84491 1.93591 1.94067 1.94178 1.94541 Alpha virt. eigenvalues -- 1.94977 1.95671 1.95712 1.95729 1.95886 Alpha virt. eigenvalues -- 1.96061 1.96739 1.97089 1.97421 1.98048 Alpha virt. eigenvalues -- 1.98686 1.99753 2.00098 2.00706 2.01916 Alpha virt. eigenvalues -- 2.01994 2.02443 2.03499 2.03719 2.04152 Alpha virt. eigenvalues -- 2.05745 2.06696 2.08288 2.09716 2.09884 Alpha virt. eigenvalues -- 2.10837 2.11337 2.11758 2.13919 2.14184 Alpha virt. eigenvalues -- 2.14272 2.14918 2.17579 2.18315 2.18697 Alpha virt. eigenvalues -- 2.19037 2.19455 2.20625 2.20903 2.21078 Alpha virt. eigenvalues -- 2.22356 2.24246 2.26090 2.26722 2.27774 Alpha virt. eigenvalues -- 2.29227 2.29949 2.30539 2.31174 2.32708 Alpha virt. eigenvalues -- 2.34018 2.34767 2.36576 2.37027 2.38169 Alpha virt. eigenvalues -- 2.40597 2.41590 2.43352 2.43936 2.44406 Alpha virt. eigenvalues -- 2.47346 2.50329 2.51820 2.53068 2.54034 Alpha virt. eigenvalues -- 2.54933 2.55496 2.57385 2.58959 2.59953 Alpha virt. eigenvalues -- 2.61187 2.61568 2.62479 2.62648 2.62795 Alpha virt. eigenvalues -- 2.63295 2.64007 2.65250 2.66031 2.66448 Alpha virt. eigenvalues -- 2.67645 2.69363 2.70027 2.70758 2.71735 Alpha virt. eigenvalues -- 2.72640 2.72896 2.74060 2.74221 2.75235 Alpha virt. eigenvalues -- 2.76154 2.76986 2.77681 2.78201 2.78818 Alpha virt. eigenvalues -- 2.79111 2.79165 2.79381 2.79770 2.80016 Alpha virt. eigenvalues -- 2.80325 2.81402 2.82476 2.82578 2.83201 Alpha virt. eigenvalues -- 2.84071 2.84565 2.86414 3.07180 3.07938 Alpha virt. eigenvalues -- 3.08223 3.08233 3.11693 3.14075 3.14868 Alpha virt. eigenvalues -- 3.16067 3.16441 3.17895 3.18177 3.18604 Alpha virt. eigenvalues -- 3.19985 3.20787 3.21544 3.22351 3.24663 Alpha virt. eigenvalues -- 3.26740 3.27218 3.27706 3.32539 3.33462 Alpha virt. eigenvalues -- 3.34886 3.35414 3.37646 3.37773 3.37791 Alpha virt. eigenvalues -- 3.37907 3.41009 3.42670 3.42794 3.43196 Alpha virt. eigenvalues -- 3.45262 3.45465 3.45681 3.46709 4.05651 Alpha virt. eigenvalues -- 4.16923 4.17290 4.17809 4.23048 4.33312 Alpha virt. eigenvalues -- 4.33795 4.34408 4.34735 4.44682 4.46872 Alpha virt. eigenvalues -- 4.47173 4.48319 4.57427 4.58930 4.63423 Alpha virt. eigenvalues -- 4.64219 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.452426 2 C -0.060327 3 C -0.211053 4 H 0.145782 5 H 0.153150 6 C -0.194173 7 H 0.124921 8 H 0.128762 9 C -0.325407 10 H 0.115209 11 H 0.115265 12 H 0.134240 13 H 0.118197 14 H 0.117873 15 C -0.054056 16 C -0.213534 17 H 0.147045 18 H 0.155266 19 C -0.196117 20 H 0.128245 21 H 0.121358 22 C -0.325008 23 H 0.113800 24 H 0.117406 25 H 0.134016 26 H 0.119619 27 H 0.116563 28 C -0.062312 29 C -0.215274 30 H 0.147728 31 H 0.154964 32 C -0.194168 33 H 0.128537 34 H 0.125717 35 C -0.325355 36 H 0.114509 37 H 0.116369 38 H 0.134120 39 H 0.118962 40 H 0.117942 41 C -0.054818 42 C -0.214561 43 H 0.151133 44 H 0.150432 45 C -0.194860 46 H 0.127068 47 H 0.125714 48 C -0.325432 49 H 0.114698 50 H 0.114581 51 H 0.134107 52 H 0.117668 53 H 0.117917 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.452426 2 C 0.238605 3 C 0.042630 6 C 0.036301 9 C 0.044903 15 C 0.248254 16 C 0.036070 19 C 0.035088 22 C 0.045191 28 C 0.240379 29 C 0.038980 32 C 0.036710 35 C 0.045670 41 C 0.246747 42 C 0.038221 45 C 0.034418 48 C 0.044259 Electronic spatial extent (au): = 6738.0357 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0062 Y= -0.0585 Z= -0.6843 Tot= 1.2183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.5123 YY= -91.2955 ZZ= -97.1459 XY= 0.0369 XZ= 0.4717 YZ= 0.0501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1389 YY= 1.3557 ZZ= -4.4946 XY= 0.0369 XZ= 0.4717 YZ= 0.0501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.9203 YYY= -12.1587 ZZZ= 8.7921 XYY= 18.9709 XXY= 8.5290 XXZ= 11.8176 XZZ= 15.2106 YZZ= 2.1752 YYZ= -26.8608 XYZ= -2.7843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3456.5550 YYYY= -3096.5935 ZZZZ= -1785.7837 XXXY= -18.2632 XXXZ= -17.7635 YYYX= 5.8672 YYYZ= 13.4951 ZZZX= 45.5038 ZZZY= -3.0982 XXYY= -1144.1538 XXZZ= -887.3973 YYZZ= -822.1201 XXYZ= -5.2178 YYXZ= -40.1229 ZZXY= 7.4504 N-N= 1.343988649969D+03 E-N=-4.252763514636D+03 KE= 6.790290086191D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d,p)\C16H36N1(1+)\SCAN-USER-1\18 -Nov-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\N(C4H9)4+ Optimization\\1,1\N,-0.7591027132,0.3384398659,0.11 10828483\C,-2.2906163776,0.4105163964,0.2000161007\C,-3.0055039106,-0. 4377198441,1.2507353714\H,-2.6434803552,0.1395692054,-0.7994186949\H,- 2.5285785767,1.4619011976,0.3619408516\C,-4.5305320582,-0.3191943974,1 .0630668392\H,-2.7232146636,-1.4930671341,1.178312285\H,-2.7496501218, -0.0981631654,2.2588117971\C,-5.3095529911,-1.1167361108,2.1126925135\ H,-4.8231384341,0.7375362257,1.1122064581\H,-4.8005992571,-0.668819572 4,0.0584186479\H,-6.3862552493,-1.0177682717,1.9527670943\H,-5.0633987 898,-2.1827616908,2.0671966552\H,-5.090353825,-0.7636992712,3.12575141 79\C,-0.3489894667,-1.1046616431,-0.1947007742\C,1.124138072,-1.344189 6438,-0.531259152\H,-0.9830368556,-1.4183009755,-1.0287073366\H,-0.634 5414293,-1.6932143718,0.6757176699\C,1.420273253,-2.854657189,-0.57883 171\H,1.3769004526,-0.9069678367,-1.5023264533\H,1.778913069,-0.873910 4474,0.2115582128\C,2.8699905822,-3.1534460491,-0.970574489\H,1.202759 8135,-3.2984867364,0.4012449246\H,0.7397354846,-3.3356378449,-1.293100 9766\H,3.0511489716,-4.2311377629,-0.9909951979\H,3.1038599416,-2.7583 834306,-1.9646007467\H,3.5750404051,-2.7111860714,-0.2588226678\C,-0.3 272868748,1.2180205154,-1.0749803756\C,-0.7092303667,2.697756215,-1.02 62699523\H,-0.7518038976,0.7431148748,-1.9641623265\H,0.7572422079,1.1 239662243,-1.1313726817\C,-0.0849443795,3.4402798185,-2.2234589015\H,- 1.7953289098,2.8284885655,-1.0630002485\H,-0.3568732776,3.1628639507,- 0.0990278925\C,-0.4575958172,4.9253053696,-2.2457087379\H,1.0068213366 ,3.3341518006,-2.1877979924\H,-0.4119637861,2.9647964419,-3.1570185589 \H,0.0009172517,5.4260248844,-3.1022724821\H,-1.5411725714,5.063587041 ,-2.3209483332\H,-0.1153467155,5.4361163241,-1.3396088503\C,-0.0881478 003,0.8752993153,1.3878318873\C,0.1168957309,-0.0892943897,2.558178496 7\H,-0.6951554326,1.7265918775,1.7019447766\H,0.8824137693,1.265247075 4,1.0739088199\C,0.7004269556,0.6716923434,3.7638013881\H,-0.819698408 7,-0.5662644295,2.8572173414\H,0.8091711323,-0.8904679334,2.2799893849 \C,0.9749283023,-0.2494774166,4.9559055945\H,1.6302292577,1.1724355288 ,3.4644124097\H,0.0048803822,1.4659027749,4.0638347076\H,1.3843018664, 0.3169479973,5.7962864237\H,0.0585503167,-0.7399272783,5.3005620446\H, 1.6976257779,-1.030709141,4.6982612995\\Version=ES64L-G09RevD.01\State =1-A\HF=-685.9864994\RMSD=7.312e-09\RMSF=1.279e-06\Dipole=-0.1452973,0 .1380506,-0.4353945\Quadrupole=0.3886371,-0.2173378,-0.1712993,-1.1907 519,-0.9847028,-2.5373365\PG=C01 [X(C16H36N1)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 3 hours 39 minutes 48.3 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 16 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 18 13:45:50 2015.