Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81405/Gau-14269.inp" -scrdir="/home/scan-user-1/run/81405/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14270. 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 25-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5491406.cx1b/rwf ---------------------------------------------------------- # opt=(calcall,qst3) freq b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76239 1.75086 -1.98353 C 1.65029 0.77735 -2.2254 C 2.44317 3.2484 -1.02245 C 1.16907 3.0183 -1.36639 H -0.28506 1.61615 -2.24334 H 1.33081 -0.15688 -2.68406 H 2.72714 4.19486 -0.5655 H 0.40764 3.77502 -1.19202 C 3.55151 2.24378 -1.23522 H 4.03155 2.04913 -0.26551 H 4.33562 2.71855 -1.8422 C 3.11897 0.89582 -1.89089 H 3.39186 0.05759 -1.23395 H 3.69703 0.72661 -2.81061 C 2.13776 -1.27584 4.36067 C 3.13274 -2.30698 3.94657 C 2.46458 -3.38696 3.53258 C 1.00504 -3.10661 3.65866 O 0.86739 -1.81501 4.16445 H 4.19912 -2.13132 4.0029 H 2.83774 -4.33179 3.15942 O 2.31288 -0.1714 4.78971 O 0.06613 -3.80286 3.39747 Add virtual bond connecting atoms C16 and H13 Dist= 1.08D+01. Add virtual bond connecting atoms H20 and H13 Dist= 1.08D+01. Add virtual bond connecting atoms O22 and H10 Dist= 1.09D+01. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96706 -0.66894 1.4708 C -1.06091 -1.29729 0.09761 C -1.06173 1.29712 0.0963 C -0.96744 0.67032 1.4701 H -0.90744 -1.27722 2.36876 H -1.03469 -2.38912 0.13177 H -1.03609 2.38899 0.12913 H -0.90822 1.27957 2.36743 C -2.36022 0.77752 -0.58439 H -2.41938 1.16925 -1.60709 H -3.22736 1.16718 -0.04262 C -2.35983 -0.77929 -0.58335 H -2.41927 -1.17241 -1.6055 H -3.22655 -1.16864 -0.04069 C 1.47952 1.14893 -0.18064 C 0.12717 0.76943 -0.76406 C 0.12742 -0.76996 -0.76348 C 1.48026 -1.14857 -0.18047 O 2.20578 0.00043 0.11263 H 0.06243 1.19629 -1.77133 H 0.06246 -1.19758 -1.77042 O 1.92332 2.24121 0.02934 O 1.92478 -2.24063 0.02928 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47876 3.57839 -0.88404 C -0.38799 3.2674 -1.59684 C -0.21492 3.9002 1.18731 C -1.39001 3.90286 0.54407 H -2.45786 3.59553 -1.35719 H -0.47246 3.02918 -2.65577 H -0.16768 4.14353 2.24739 H -2.3067 4.1481 1.07543 C 1.09619 3.56971 0.51298 H 1.5631 2.73585 1.05643 H 1.7828 4.41558 0.66046 C 1.00174 3.22411 -1.00544 H 1.42292 2.22494 -1.18695 H 1.64377 3.90451 -1.58293 C -1.59538 2.00648 1.4034 C -0.20492 1.9256 0.86977 C -0.275 1.622 -0.42913 C -1.71421 1.49201 -0.7986 O -2.46641 1.73532 0.34944 H 0.66123 2.09751 1.49541 H 0.51843 1.47891 -1.15106 O -1.97724 2.25207 2.51174 O -2.2129 1.23139 -1.85592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 1.3396 1.513 calculate D2E/DX2 analyti! ! R2 R(1,4) 1.4672 1.4672 1.3393 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.0876 1.0876 1.0862 calculate D2E/DX2 analyti! ! R4 R(2,6) 1.0887 1.0887 1.0927 calculate D2E/DX2 analyti! ! R5 R(2,12) 1.5109 1.5109 1.5554 calculate D2E/DX2 analyti! ! R6 R(2,17) 2.0208 7.1525 1.5594 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.3396 1.3396 1.513 calculate D2E/DX2 analyti! ! R8 R(3,7) 1.0887 1.0887 1.0927 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.5109 1.5109 1.5554 calculate D2E/DX2 analyti! ! R10 R(3,16) 2.0 7.4852 1.5595 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0876 1.0876 1.0862 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0994 1.0994 1.0967 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.0994 1.0994 1.0942 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5601 1.5601 1.5568 calculate D2E/DX2 analyti! ! R15 R(10,22) 3.8582 5.7827 4.763 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0994 1.0994 1.0967 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0994 1.0994 1.0942 calculate D2E/DX2 analyti! ! R18 R(13,16) 2.64 5.7005 3.3111 calculate D2E/DX2 analyti! ! R19 R(13,20) 2.7913 5.733 3.4347 calculate D2E/DX2 analyti! ! R20 R(15,16) 1.4915 1.4915 1.5209 calculate D2E/DX2 analyti! ! R21 R(15,19) 1.3939 1.3939 1.3902 calculate D2E/DX2 analyti! ! R22 R(15,22) 1.1977 1.1977 1.1975 calculate D2E/DX2 analyti! ! R23 R(16,17) 1.3357 1.3357 1.5394 calculate D2E/DX2 analyti! ! R24 R(16,20) 1.0822 1.0822 1.0959 calculate D2E/DX2 analyti! ! R25 R(17,18) 1.4916 1.4916 1.521 calculate D2E/DX2 analyti! ! R26 R(17,21) 1.0822 1.0822 1.0959 calculate D2E/DX2 analyti! ! R27 R(18,19) 1.3939 1.3939 1.3901 calculate D2E/DX2 analyti! ! R28 R(18,23) 1.1977 1.1977 1.1976 calculate D2E/DX2 analyti! ! A1 A(2,1,4) 121.3321 121.3321 114.5068 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 120.345 120.345 121.4065 calculate D2E/DX2 analyti! ! A3 A(4,1,5) 118.3229 118.3229 124.0866 calculate D2E/DX2 analyti! ! A4 A(1,2,6) 120.3429 120.3428 112.6509 calculate D2E/DX2 analyti! ! A5 A(1,2,12) 123.1821 123.1822 108.1099 calculate D2E/DX2 analyti! ! A6 A(1,2,17) 85.8182 110.6837 108.2674 calculate D2E/DX2 analyti! ! A7 A(6,2,12) 116.475 116.475 111.5004 calculate D2E/DX2 analyti! ! A8 A(6,2,17) 112.844 82.7012 109.6862 calculate D2E/DX2 analyti! ! A9 A(12,2,17) 72.4865 75.9227 106.3804 calculate D2E/DX2 analyti! ! A10 A(4,3,7) 120.3428 120.3429 112.6582 calculate D2E/DX2 analyti! ! A11 A(4,3,9) 123.1822 123.1821 108.1193 calculate D2E/DX2 analyti! ! A12 A(4,3,16) 85.9925 97.5029 108.2549 calculate D2E/DX2 analyti! ! A13 A(7,3,9) 116.475 116.475 111.5032 calculate D2E/DX2 analyti! ! A14 A(7,3,16) 112.0279 110.0329 109.682 calculate D2E/DX2 analyti! ! A15 A(9,3,16) 73.0731 62.1233 106.3766 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 121.3321 121.3321 114.505 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 118.3229 118.3229 124.0862 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 120.345 120.345 121.4087 calculate D2E/DX2 analyti! ! A19 A(3,9,10) 108.2894 108.2888 109.4985 calculate D2E/DX2 analyti! ! A20 A(3,9,11) 108.287 108.2875 109.0221 calculate D2E/DX2 analyti! ! A21 A(3,9,12) 115.4857 115.4857 109.4845 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 104.597 104.597 106.9631 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 109.8035 109.8028 110.9655 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 109.8044 109.8051 110.8538 calculate D2E/DX2 analyti! ! A25 A(9,10,22) 83.7916 135.1771 73.192 calculate D2E/DX2 analyti! ! A26 A(2,12,9) 115.4857 115.4857 109.4837 calculate D2E/DX2 analyti! ! A27 A(2,12,13) 108.2875 108.287 109.5064 calculate D2E/DX2 analyti! ! A28 A(2,12,14) 108.2888 108.2894 109.0172 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 109.8051 109.8044 110.9659 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 109.8028 109.8035 110.8525 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 104.597 104.597 106.9619 calculate D2E/DX2 analyti! ! A32 A(12,13,16) 74.8234 147.9963 60.7422 calculate D2E/DX2 analyti! ! A33 A(12,13,20) 77.1909 150.6788 76.0331 calculate D2E/DX2 analyti! ! A34 A(16,15,19) 107.5455 107.5455 109.8346 calculate D2E/DX2 analyti! ! A35 A(16,15,22) 129.7474 129.7474 128.6346 calculate D2E/DX2 analyti! ! A36 A(19,15,22) 122.7071 122.7071 121.5303 calculate D2E/DX2 analyti! ! A37 A(3,16,15) 83.3958 67.0309 112.4449 calculate D2E/DX2 analyti! ! A38 A(3,16,17) 112.2424 110.3798 109.772 calculate D2E/DX2 analyti! ! A39 A(3,16,20) 75.8408 90.2786 109.2832 calculate D2E/DX2 analyti! ! A40 A(13,16,15) 147.9299 89.7633 158.0696 calculate D2E/DX2 analyti! ! A41 A(13,16,17) 45.6173 94.3845 54.1086 calculate D2E/DX2 analyti! ! A42 A(15,16,17) 108.1385 108.1385 104.4314 calculate D2E/DX2 analyti! ! A43 A(15,16,20) 122.0498 122.0498 107.9331 calculate D2E/DX2 analyti! ! A44 A(17,16,20) 129.8117 129.8117 112.946 calculate D2E/DX2 analyti! ! A45 A(2,17,16) 112.32 80.5445 109.7701 calculate D2E/DX2 analyti! ! A46 A(2,17,18) 82.7543 81.2117 112.4554 calculate D2E/DX2 analyti! ! A47 A(2,17,21) 76.3012 105.6631 109.2838 calculate D2E/DX2 analyti! ! A48 A(16,17,18) 108.1382 108.1382 104.4308 calculate D2E/DX2 analyti! ! A49 A(16,17,21) 129.8117 129.8117 112.9447 calculate D2E/DX2 analyti! ! A50 A(18,17,21) 122.05 122.05 107.926 calculate D2E/DX2 analyti! ! A51 A(17,18,19) 107.5459 107.5459 109.8334 calculate D2E/DX2 analyti! ! A52 A(17,18,23) 129.7459 129.7459 128.6284 calculate D2E/DX2 analyti! ! A53 A(19,18,23) 122.7082 122.7082 121.5377 calculate D2E/DX2 analyti! ! A54 A(15,19,18) 108.6319 108.6319 111.4518 calculate D2E/DX2 analyti! ! A55 A(10,22,15) 51.9838 94.841 52.8856 calculate D2E/DX2 analyti! ! D1 D(4,1,2,6) 179.9953 179.9981 178.6611 calculate D2E/DX2 analyti! ! D2 D(4,1,2,12) 0.0009 0.0043 -57.6755 calculate D2E/DX2 analyti! ! D3 D(4,1,2,17) 65.9005 86.349 57.185 calculate D2E/DX2 analyti! ! D4 D(5,1,2,6) -0.0019 -0.0012 -1.4631 calculate D2E/DX2 analyti! ! D5 D(5,1,2,12) -179.9962 -179.995 122.2004 calculate D2E/DX2 analyti! ! D6 D(5,1,2,17) -114.0966 -93.6503 -122.9391 calculate D2E/DX2 analyti! ! D7 D(2,1,4,3) 0.0111 0.0111 0.0034 calculate D2E/DX2 analyti! ! D8 D(2,1,4,8) -179.9895 -179.9917 179.8689 calculate D2E/DX2 analyti! ! D9 D(5,1,4,3) -179.9917 -179.9895 -179.8687 calculate D2E/DX2 analyti! ! D10 D(5,1,4,8) 0.0076 0.0076 -0.0032 calculate D2E/DX2 analyti! ! D11 D(1,2,12,9) -0.0254 -0.0286 54.6554 calculate D2E/DX2 analyti! ! D12 D(1,2,12,13) 123.5367 123.5321 176.5251 calculate D2E/DX2 analyti! ! D13 D(1,2,12,14) -123.5854 -123.59 -66.7657 calculate D2E/DX2 analyti! ! D14 D(6,2,12,9) 179.9801 179.9774 179.0104 calculate D2E/DX2 analyti! ! D15 D(6,2,12,13) -56.4579 -56.4619 -59.1199 calculate D2E/DX2 analyti! ! D16 D(6,2,12,14) 56.4201 56.416 57.5893 calculate D2E/DX2 analyti! ! D17 D(17,2,12,9) -72.7047 -105.759 -61.4404 calculate D2E/DX2 analyti! ! D18 D(17,2,12,13) 50.8574 17.8018 60.4292 calculate D2E/DX2 analyti! ! D19 D(17,2,12,14) 163.7353 130.6796 177.1384 calculate D2E/DX2 analyti! ! D20 D(1,2,17,16) -57.2023 -74.027 -54.3401 calculate D2E/DX2 analyti! ! D21 D(1,2,17,18) 49.4783 36.1606 61.4516 calculate D2E/DX2 analyti! ! D22 D(1,2,17,21) 175.0404 157.1129 -178.7175 calculate D2E/DX2 analyti! ! D23 D(6,2,17,16) -178.4562 166.2352 -177.6267 calculate D2E/DX2 analyti! ! D24 D(6,2,17,18) -71.7755 -83.5772 -61.835 calculate D2E/DX2 analyti! ! D25 D(6,2,17,21) 53.7865 37.3751 57.9958 calculate D2E/DX2 analyti! ! D26 D(12,2,17,16) 69.5609 46.5336 61.6498 calculate D2E/DX2 analyti! ! D27 D(12,2,17,18) 176.2416 156.7212 177.4415 calculate D2E/DX2 analyti! ! D28 D(12,2,17,21) -58.1964 -82.3265 -62.7276 calculate D2E/DX2 analyti! ! D29 D(7,3,4,1) 179.9981 179.9953 -178.6583 calculate D2E/DX2 analyti! ! D30 D(7,3,4,8) -0.0012 -0.0019 1.4723 calculate D2E/DX2 analyti! ! D31 D(9,3,4,1) 0.0043 0.0009 57.663 calculate D2E/DX2 analyti! ! D32 D(9,3,4,8) -179.995 -179.9962 -122.2064 calculate D2E/DX2 analyti! ! D33 D(16,3,4,1) -66.758 -61.4855 -57.1915 calculate D2E/DX2 analyti! ! D34 D(16,3,4,8) 113.2427 118.5174 122.9391 calculate D2E/DX2 analyti! ! D35 D(4,3,9,10) -123.59 -123.5854 -176.4954 calculate D2E/DX2 analyti! ! D36 D(4,3,9,11) 123.5321 123.5367 66.7956 calculate D2E/DX2 analyti! ! D37 D(4,3,9,12) -0.0286 -0.0254 -54.6307 calculate D2E/DX2 analyti! ! D38 D(7,3,9,10) 56.416 56.4201 59.1319 calculate D2E/DX2 analyti! ! D39 D(7,3,9,11) -56.4619 -56.4579 -57.5771 calculate D2E/DX2 analyti! ! D40 D(7,3,9,12) 179.9774 179.9801 -179.0034 calculate D2E/DX2 analyti! ! D41 D(16,3,9,10) -50.2267 -43.3384 -60.4114 calculate D2E/DX2 analyti! ! D42 D(16,3,9,11) -163.1046 -156.2163 -177.1204 calculate D2E/DX2 analyti! ! D43 D(16,3,9,12) 73.3347 80.2217 61.4533 calculate D2E/DX2 analyti! ! D44 D(4,3,16,15) -48.6947 -64.4661 -61.416 calculate D2E/DX2 analyti! ! D45 D(4,3,16,17) 58.2375 37.2608 54.3714 calculate D2E/DX2 analyti! ! D46 D(4,3,16,20) -174.1557 170.4834 178.7513 calculate D2E/DX2 analyti! ! D47 D(7,3,16,15) 72.4998 61.7174 61.8689 calculate D2E/DX2 analyti! ! D48 D(7,3,16,17) 179.432 163.4443 177.6563 calculate D2E/DX2 analyti! ! D49 D(7,3,16,20) -52.9612 -63.3331 -57.9638 calculate D2E/DX2 analyti! ! D50 D(9,3,16,15) -175.1939 171.8347 -177.4089 calculate D2E/DX2 analyti! ! D51 D(9,3,16,17) -68.2617 -86.4384 -61.6215 calculate D2E/DX2 analyti! ! D52 D(9,3,16,20) 59.3452 46.7842 62.7585 calculate D2E/DX2 analyti! ! D53 D(3,9,10,22) 16.8849 62.5651 9.4402 calculate D2E/DX2 analyti! ! D54 D(11,9,10,22) 132.1982 177.8787 127.4419 calculate D2E/DX2 analyti! ! D55 D(12,9,10,22) -110.0337 -64.3526 -111.5311 calculate D2E/DX2 analyti! ! D56 D(3,9,12,2) 0.0371 0.0371 -0.0173 calculate D2E/DX2 analyti! ! D57 D(3,9,12,13) -122.7231 -122.7218 -121.0065 calculate D2E/DX2 analyti! ! D58 D(3,9,12,14) 122.7972 122.7985 120.2901 calculate D2E/DX2 analyti! ! D59 D(10,9,12,2) 122.7985 122.7972 120.9624 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 0.0383 0.0382 -0.0269 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -114.4414 -114.4414 -118.7303 calculate D2E/DX2 analyti! ! D62 D(11,9,12,2) -122.7218 -122.7231 -120.332 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) 114.518 114.518 118.6787 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) 0.0382 0.0383 -0.0247 calculate D2E/DX2 analyti! ! D65 D(9,10,22,15) 72.6849 66.8276 65.4831 calculate D2E/DX2 analyti! ! D66 D(2,12,13,16) -78.8755 -73.6561 -61.293 calculate D2E/DX2 analyti! ! D67 D(2,12,13,20) -102.223 -94.3887 -72.7019 calculate D2E/DX2 analyti! ! D68 D(9,12,13,16) 48.0429 53.2614 59.6828 calculate D2E/DX2 analyti! ! D69 D(9,12,13,20) 24.6954 32.5289 48.274 calculate D2E/DX2 analyti! ! D70 D(14,12,13,16) 165.8099 171.0289 -179.2924 calculate D2E/DX2 analyti! ! D71 D(14,12,13,20) 142.4625 150.2964 169.2988 calculate D2E/DX2 analyti! ! D72 D(12,13,16,15) 61.61 9.114 82.6384 calculate D2E/DX2 analyti! ! D73 D(12,13,16,17) 103.7455 117.2886 95.8111 calculate D2E/DX2 analyti! ! D74 D(19,15,16,3) 111.2742 105.0066 119.7852 calculate D2E/DX2 analyti! ! D75 D(19,15,16,13) 30.2875 94.523 11.8126 calculate D2E/DX2 analyti! ! D76 D(19,15,16,17) -0.0136 -0.0136 0.8229 calculate D2E/DX2 analyti! ! D77 D(19,15,16,20) 179.9885 179.9885 -119.6018 calculate D2E/DX2 analyti! ! D78 D(22,15,16,3) -68.7013 -74.9689 -59.9793 calculate D2E/DX2 analyti! ! D79 D(22,15,16,13) -149.6879 -85.4525 -167.9518 calculate D2E/DX2 analyti! ! D80 D(22,15,16,17) -179.9891 -179.9891 -178.9415 calculate D2E/DX2 analyti! ! D81 D(22,15,16,20) 0.013 0.013 60.6338 calculate D2E/DX2 analyti! ! D82 D(16,15,19,18) 0.0135 0.0135 -1.3805 calculate D2E/DX2 analyti! ! D83 D(22,15,19,18) 179.9911 179.9911 178.4036 calculate D2E/DX2 analyti! ! D84 D(16,15,22,10) 13.1861 72.5718 3.2523 calculate D2E/DX2 analyti! ! D85 D(19,15,22,10) -166.7862 -107.4004 -176.4878 calculate D2E/DX2 analyti! ! D86 D(3,16,17,2) -0.6909 5.8861 -0.0194 calculate D2E/DX2 analyti! ! D87 D(3,16,17,18) -90.1763 -71.549 -120.7902 calculate D2E/DX2 analyti! ! D88 D(3,16,17,21) 89.8204 108.4478 122.2055 calculate D2E/DX2 analyti! ! D89 D(13,16,17,18) -157.9776 -91.1814 -174.9886 calculate D2E/DX2 analyti! ! D90 D(13,16,17,21) 22.0192 88.8154 68.0071 calculate D2E/DX2 analyti! ! D91 D(15,16,17,2) 89.4935 77.4431 120.7402 calculate D2E/DX2 analyti! ! D92 D(15,16,17,18) 0.008 0.008 -0.0305 calculate D2E/DX2 analyti! ! D93 D(15,16,17,21) -179.9952 -179.9952 -117.0348 calculate D2E/DX2 analyti! ! D94 D(20,16,17,2) -90.5088 -102.5592 -122.2459 calculate D2E/DX2 analyti! ! D95 D(20,16,17,18) -179.9943 -179.9943 116.9834 calculate D2E/DX2 analyti! ! D96 D(20,16,17,21) 0.0025 0.0025 -0.0209 calculate D2E/DX2 analyti! ! D97 D(2,17,18,19) -111.1741 -76.9634 -119.7353 calculate D2E/DX2 analyti! ! D98 D(2,17,18,23) 68.8205 103.0312 60.0287 calculate D2E/DX2 analyti! ! D99 D(16,17,18,19) 0.0001 0.0001 -0.7703 calculate D2E/DX2 analyti! ! D100 D(16,17,18,23) 179.9947 179.9947 178.9938 calculate D2E/DX2 analyti! ! D101 D(21,17,18,19) -179.997 -179.997 119.6491 calculate D2E/DX2 analyti! ! D102 D(21,17,18,23) -0.0024 -0.0024 -60.5868 calculate D2E/DX2 analyti! ! D103 D(17,18,19,15) -0.0088 -0.0088 1.3594 calculate D2E/DX2 analyti! ! D104 D(23,18,19,15) 179.9961 179.9961 -178.4243 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478764 3.578387 -0.884043 2 6 0 -0.387989 3.267401 -1.596841 3 6 0 -0.214923 3.900201 1.187309 4 6 0 -1.390008 3.902862 0.544070 5 1 0 -2.457863 3.595529 -1.357193 6 1 0 -0.472456 3.029176 -2.655767 7 1 0 -0.167682 4.143533 2.247389 8 1 0 -2.306695 4.148104 1.075427 9 6 0 1.096189 3.569714 0.512981 10 1 0 1.563096 2.735854 1.056428 11 1 0 1.782798 4.415582 0.660459 12 6 0 1.001735 3.224106 -1.005442 13 1 0 1.422916 2.224939 -1.186951 14 1 0 1.643773 3.904514 -1.582930 15 6 0 -1.595384 2.006483 1.403400 16 6 0 -0.204917 1.925596 0.869766 17 6 0 -0.275004 1.622004 -0.429128 18 6 0 -1.714214 1.492013 -0.798595 19 8 0 -2.466414 1.735316 0.349442 20 1 0 0.661225 2.097505 1.495412 21 1 0 0.518426 1.478907 -1.151057 22 8 0 -1.977239 2.252073 2.511737 23 8 0 -2.212902 1.231393 -1.855919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339621 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339622 0.000000 5 H 1.087566 2.109378 3.405597 2.202173 0.000000 6 H 2.110283 1.088673 3.948954 3.441538 2.439034 7 H 3.441539 3.948955 1.088674 2.110284 4.305606 8 H 2.202174 3.405596 2.109379 1.087566 2.499166 9 C 2.929528 2.597215 1.510945 2.508611 4.016155 10 H 3.705159 3.336032 2.129363 3.216402 4.767884 11 H 3.704615 3.335572 2.129338 3.216073 4.767243 12 C 2.508611 1.510946 2.597213 2.929527 3.497213 13 H 3.216103 2.129345 3.335585 3.704645 4.119216 14 H 3.216371 2.129358 3.336015 3.705126 4.119447 15 C 2.777926 3.471190 2.353409 2.092099 3.299971 16 C 2.725848 2.813913 2.000000 2.328111 3.581032 17 C 2.341670 2.020804 2.794040 2.718944 3.085608 18 C 2.101355 2.355435 3.462811 2.778498 2.299962 19 O 2.427724 3.233442 3.233876 2.427917 2.524494 20 H 3.526240 3.468650 2.027875 2.893427 4.484433 21 H 2.909962 2.054026 3.445057 3.520104 3.657988 22 O 3.679525 4.520731 2.752488 2.634702 4.123650 23 O 2.644217 2.746408 4.513944 3.684270 2.428554 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305605 2.439035 0.000000 9 C 3.576841 2.221443 3.497213 0.000000 10 H 4.243807 2.528941 4.119478 1.099390 0.000000 11 H 4.243306 2.529175 4.119186 1.099398 1.739697 12 C 2.221443 3.576840 4.016154 1.560120 2.191991 13 H 2.529160 4.243311 4.767275 2.192017 2.305088 14 H 2.528956 4.243801 4.767851 2.191982 2.887643 15 C 4.334017 2.705112 2.280366 3.237453 3.260118 16 C 3.703896 2.611221 3.065829 2.126804 1.953774 17 C 2.641409 3.678772 3.573882 2.561505 2.612690 18 C 2.711811 4.324389 3.304212 3.733020 3.965982 19 O 3.831608 3.832216 2.524700 4.010473 4.211634 20 H 4.402900 2.332120 3.631789 1.822570 1.188935 21 H 2.376833 4.372689 4.479191 2.733918 2.746678 22 O 5.437954 2.630969 2.401345 3.895787 3.858230 23 O 2.626963 5.431447 4.136277 4.693561 5.000333 11 12 13 14 15 11 H 0.000000 12 C 2.192008 0.000000 13 H 2.888141 1.099397 0.000000 14 H 2.305063 1.099391 1.739698 0.000000 15 C 4.215191 3.745685 3.983437 4.797169 0.000000 16 C 3.192938 2.580415 2.639987 3.653696 1.491545 17 C 3.636733 2.128129 1.954675 3.197314 2.291154 18 C 4.785937 3.227896 3.244932 4.208494 2.264417 19 O 5.033524 4.010020 4.210358 5.033202 1.393934 20 H 2.707130 2.763955 2.791322 3.702279 2.260318 21 H 3.674819 1.816732 1.173011 2.708596 3.357347 22 O 4.716553 4.710592 5.024149 5.710393 1.197722 23 O 5.695335 3.876611 3.828031 4.700430 3.406649 16 17 18 19 20 16 C 0.000000 17 C 1.335741 0.000000 18 C 2.291157 1.491553 0.000000 19 O 2.328371 2.328366 1.393912 0.000000 20 H 1.082215 2.192368 3.357351 3.350605 0.000000 21 H 2.192368 1.082214 2.260328 3.350598 2.721553 22 O 2.437987 3.455904 3.406636 2.276367 2.831661 23 O 3.455905 2.437983 1.197725 2.276362 4.499131 21 22 23 21 H 0.000000 22 O 4.499131 0.000000 23 O 2.831650 4.491519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.149179 0.723323 1.290534 2 6 0 1.079892 1.381368 0.586735 3 6 0 0.945900 -1.475836 0.569219 4 6 0 0.080379 -0.742232 1.281460 5 1 0 -0.578026 1.270336 1.886141 6 1 0 1.116136 2.469284 0.605037 7 1 0 0.880122 -2.562510 0.574141 8 1 0 -0.695296 -1.226029 1.870585 9 6 0 2.047051 -0.871463 -0.270516 10 1 0 1.931917 -1.232891 -1.302394 11 1 0 3.006329 -1.291140 0.064644 12 6 0 2.119836 0.686931 -0.261341 13 1 0 2.038771 1.069679 -1.288768 14 1 0 3.114098 1.011367 0.077549 15 6 0 -1.182782 -1.077898 -0.352135 16 6 0 0.075958 -0.678994 -1.045787 17 6 0 0.143547 0.655029 -1.050133 18 6 0 -1.068115 1.183603 -0.359324 19 8 0 -1.833932 0.090052 0.041501 20 1 0 0.765341 -1.409035 -1.449496 21 1 0 0.903032 1.309018 -1.458383 22 8 0 -1.623435 -2.169837 -0.132973 23 8 0 -1.396070 2.315901 -0.147445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666166 1.2255097 0.8123137 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 880.9200516094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.398263148 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D+02 5.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D+01 7.13D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-01 8.74D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-03 5.08D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-06 2.81D-04. 68 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.90D-09 6.69D-06. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.32D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 424 with 72 vectors. Isotropic polarizability for W= 0.000000 99.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20525 -19.13254 -19.13169 -10.32234 -10.32179 Alpha occ. eigenvalues -- -10.23726 -10.23658 -10.22448 -10.22420 -10.20897 Alpha occ. eigenvalues -- -10.20860 -10.20442 -10.20231 -1.13322 -1.05735 Alpha occ. eigenvalues -- -1.02071 -0.92908 -0.82581 -0.81059 -0.79162 Alpha occ. eigenvalues -- -0.69367 -0.67659 -0.63577 -0.61489 -0.60921 Alpha occ. eigenvalues -- -0.56036 -0.52228 -0.52158 -0.49832 -0.48578 Alpha occ. eigenvalues -- -0.47246 -0.46179 -0.45689 -0.43118 -0.42846 Alpha occ. eigenvalues -- -0.41671 -0.40863 -0.38827 -0.37517 -0.36218 Alpha occ. eigenvalues -- -0.33369 -0.33303 -0.31357 -0.28953 -0.27038 Alpha occ. eigenvalues -- -0.24154 -0.23392 Alpha virt. eigenvalues -- -0.06279 -0.03556 -0.00051 0.04080 0.04759 Alpha virt. eigenvalues -- 0.09589 0.10587 0.10985 0.11629 0.12734 Alpha virt. eigenvalues -- 0.14559 0.16552 0.18187 0.18285 0.20124 Alpha virt. eigenvalues -- 0.20884 0.21371 0.22391 0.24751 0.28630 Alpha virt. eigenvalues -- 0.28951 0.32054 0.33563 0.35644 0.39980 Alpha virt. eigenvalues -- 0.43015 0.43137 0.45913 0.46815 0.49164 Alpha virt. eigenvalues -- 0.49826 0.50678 0.51427 0.54726 0.56896 Alpha virt. eigenvalues -- 0.59054 0.59460 0.60799 0.62978 0.63317 Alpha virt. eigenvalues -- 0.65589 0.65833 0.67342 0.68119 0.70616 Alpha virt. eigenvalues -- 0.72759 0.73541 0.73874 0.77671 0.78628 Alpha virt. eigenvalues -- 0.79494 0.79752 0.81834 0.82084 0.83030 Alpha virt. eigenvalues -- 0.84867 0.85017 0.86060 0.87190 0.89018 Alpha virt. eigenvalues -- 0.90212 0.90536 0.91938 0.93511 0.93675 Alpha virt. eigenvalues -- 0.96675 0.99607 1.01058 1.03945 1.04686 Alpha virt. eigenvalues -- 1.04852 1.10014 1.11820 1.12135 1.12758 Alpha virt. eigenvalues -- 1.16248 1.17820 1.21096 1.22588 1.28694 Alpha virt. eigenvalues -- 1.31464 1.35023 1.38040 1.39970 1.41180 Alpha virt. eigenvalues -- 1.45960 1.47874 1.48971 1.51865 1.58083 Alpha virt. eigenvalues -- 1.59588 1.61258 1.66517 1.67776 1.72951 Alpha virt. eigenvalues -- 1.76301 1.77210 1.78401 1.79388 1.81274 Alpha virt. eigenvalues -- 1.82051 1.82628 1.84647 1.85735 1.87765 Alpha virt. eigenvalues -- 1.88107 1.90972 1.93480 1.96273 1.97006 Alpha virt. eigenvalues -- 1.98554 1.99241 2.03384 2.07498 2.08314 Alpha virt. eigenvalues -- 2.09967 2.12098 2.14337 2.14426 2.17168 Alpha virt. eigenvalues -- 2.19481 2.25907 2.27501 2.28455 2.29241 Alpha virt. eigenvalues -- 2.30916 2.34821 2.35269 2.41142 2.45759 Alpha virt. eigenvalues -- 2.47369 2.48502 2.51038 2.52346 2.57031 Alpha virt. eigenvalues -- 2.57500 2.59724 2.60820 2.62958 2.67043 Alpha virt. eigenvalues -- 2.69075 2.70222 2.71135 2.78325 2.81220 Alpha virt. eigenvalues -- 2.84371 2.86401 2.93822 2.96396 2.99559 Alpha virt. eigenvalues -- 3.03528 3.14610 3.17973 3.21908 3.26217 Alpha virt. eigenvalues -- 4.16291 4.26163 4.36522 4.38776 4.39244 Alpha virt. eigenvalues -- 4.43730 4.46916 4.55955 4.58844 4.69122 Alpha virt. eigenvalues -- 4.71347 4.96230 5.00699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085055 0.579945 -0.034419 0.515855 0.371905 -0.033919 2 C 0.579945 5.089343 -0.017588 -0.033711 -0.049955 0.370814 3 C -0.034419 -0.017588 5.098595 0.578840 0.005947 -0.000264 4 C 0.515855 -0.033711 0.578840 5.098554 -0.039636 0.005167 5 H 0.371905 -0.049955 0.005947 -0.039636 0.517120 -0.006456 6 H -0.033919 0.370814 -0.000264 0.005167 -0.006456 0.518614 7 H 0.005158 -0.000258 0.370655 -0.033806 -0.000099 0.000009 8 H -0.039192 0.005896 -0.050071 0.371336 -0.004873 -0.000098 9 C -0.022038 -0.017721 0.356983 -0.036124 -0.000248 0.003648 10 H 0.001393 0.003910 -0.057964 0.001696 0.000004 -0.000117 11 H 0.001007 -0.000050 -0.035802 0.000217 0.000014 -0.000075 12 C -0.036573 0.357820 -0.017272 -0.022341 0.005512 -0.046625 13 H 0.001474 -0.057509 0.003987 0.001377 -0.000111 -0.000970 14 H 0.000273 -0.035858 -0.000052 0.001000 -0.000163 -0.000994 15 C -0.005692 0.002665 -0.049581 -0.045061 -0.000042 -0.000026 16 C -0.075062 -0.044755 0.013453 -0.059399 0.001425 0.001750 17 C -0.052741 0.013462 -0.046984 -0.076291 0.002872 -0.007216 18 C -0.045943 -0.047229 0.002813 -0.006465 0.001885 0.001026 19 O -0.019006 -0.006165 -0.005913 -0.018779 -0.004509 0.000203 20 H 0.001690 0.001631 -0.014101 -0.002752 0.000006 -0.000034 21 H -0.001947 -0.013794 0.001759 0.001858 -0.000388 -0.000727 22 O 0.000780 0.000045 -0.017482 -0.037774 -0.000030 0.000001 23 O -0.036414 -0.017872 0.000051 0.000770 0.004196 0.005884 7 8 9 10 11 12 1 C 0.005158 -0.039192 -0.022038 0.001393 0.001007 -0.036573 2 C -0.000258 0.005896 -0.017721 0.003910 -0.000050 0.357820 3 C 0.370655 -0.050071 0.356983 -0.057964 -0.035802 -0.017272 4 C -0.033806 0.371336 -0.036124 0.001696 0.000217 -0.022341 5 H -0.000099 -0.004873 -0.000248 0.000004 0.000014 0.005512 6 H 0.000009 -0.000098 0.003648 -0.000117 -0.000075 -0.046625 7 H 0.518225 -0.006423 -0.046323 -0.000874 -0.000995 0.003577 8 H -0.006423 0.515407 0.005459 -0.000112 -0.000163 -0.000248 9 C -0.046323 0.005459 5.278268 0.433999 0.340623 0.323049 10 H -0.000874 -0.000112 0.433999 0.640577 -0.044548 -0.037974 11 H -0.000995 -0.000163 0.340623 -0.044548 0.599597 -0.024654 12 C 0.003577 -0.000248 0.323049 -0.037974 -0.024654 5.274420 13 H -0.000118 0.000004 -0.038465 -0.010082 0.003180 0.435809 14 H -0.000076 0.000015 -0.025235 0.003219 -0.007278 0.339494 15 C 0.000866 0.001927 0.002693 0.008604 -0.000572 0.000636 16 C -0.008036 0.003067 -0.147787 -0.089941 0.014807 -0.030565 17 C 0.002040 0.001408 -0.030902 -0.003415 0.002407 -0.145981 18 C -0.000029 0.000018 0.000663 -0.000720 0.000057 0.001786 19 O 0.000208 -0.004761 0.000285 -0.000129 0.000004 0.000310 20 H -0.001047 -0.000388 -0.060613 -0.023572 0.005828 -0.004564 21 H -0.000039 0.000005 -0.005286 0.001371 -0.000477 -0.060359 22 O 0.006156 0.004422 0.001173 0.000024 -0.000015 -0.000044 23 O 0.000001 -0.000030 -0.000042 0.000000 0.000000 0.001180 13 14 15 16 17 18 1 C 0.001474 0.000273 -0.005692 -0.075062 -0.052741 -0.045943 2 C -0.057509 -0.035858 0.002665 -0.044755 0.013462 -0.047229 3 C 0.003987 -0.000052 -0.049581 0.013453 -0.046984 0.002813 4 C 0.001377 0.001000 -0.045061 -0.059399 -0.076291 -0.006465 5 H -0.000111 -0.000163 -0.000042 0.001425 0.002872 0.001885 6 H -0.000970 -0.000994 -0.000026 0.001750 -0.007216 0.001026 7 H -0.000118 -0.000076 0.000866 -0.008036 0.002040 -0.000029 8 H 0.000004 0.000015 0.001927 0.003067 0.001408 0.000018 9 C -0.038465 -0.025235 0.002693 -0.147787 -0.030902 0.000663 10 H -0.010082 0.003219 0.008604 -0.089941 -0.003415 -0.000720 11 H 0.003180 -0.007278 -0.000572 0.014807 0.002407 0.000057 12 C 0.435809 0.339494 0.000636 -0.030565 -0.145981 0.001786 13 H 0.643655 -0.044667 -0.000748 -0.002422 -0.093741 0.008610 14 H -0.044667 0.602117 0.000061 0.002344 0.015003 -0.000557 15 C -0.000748 0.000061 4.510157 0.272779 -0.025030 -0.030599 16 C -0.002422 0.002344 0.272779 5.778297 0.421050 -0.022449 17 C -0.093741 0.015003 -0.025030 0.421050 5.779426 0.276258 18 C 0.008610 -0.000557 -0.030599 -0.022449 0.276258 4.501506 19 O -0.000128 0.000004 0.173687 -0.092099 -0.091880 0.173044 20 H 0.001241 -0.000442 -0.022614 0.389150 -0.038776 0.004795 21 H -0.024869 0.005917 0.004919 -0.038845 0.387896 -0.022557 22 O 0.000000 0.000000 0.600270 -0.075004 0.005608 -0.000140 23 O 0.000050 -0.000018 -0.000171 0.005585 -0.075935 0.602112 19 20 21 22 23 1 C -0.019006 0.001690 -0.001947 0.000780 -0.036414 2 C -0.006165 0.001631 -0.013794 0.000045 -0.017872 3 C -0.005913 -0.014101 0.001759 -0.017482 0.000051 4 C -0.018779 -0.002752 0.001858 -0.037774 0.000770 5 H -0.004509 0.000006 -0.000388 -0.000030 0.004196 6 H 0.000203 -0.000034 -0.000727 0.000001 0.005884 7 H 0.000208 -0.001047 -0.000039 0.006156 0.000001 8 H -0.004761 -0.000388 0.000005 0.004422 -0.000030 9 C 0.000285 -0.060613 -0.005286 0.001173 -0.000042 10 H -0.000129 -0.023572 0.001371 0.000024 0.000000 11 H 0.000004 0.005828 -0.000477 -0.000015 0.000000 12 C 0.000310 -0.004564 -0.060359 -0.000044 0.001180 13 H -0.000128 0.001241 -0.024869 0.000000 0.000050 14 H 0.000004 -0.000442 0.005917 0.000000 -0.000018 15 C 0.173687 -0.022614 0.004919 0.600270 -0.000171 16 C -0.092099 0.389150 -0.038845 -0.075004 0.005585 17 C -0.091880 -0.038776 0.387896 0.005608 -0.075935 18 C 0.173044 0.004795 -0.022557 -0.000140 0.602112 19 O 8.469858 0.002499 0.002545 -0.062495 -0.062639 20 H 0.002499 0.576097 -0.001387 -0.000096 -0.000038 21 H 0.002545 -0.001387 0.580152 -0.000040 -0.000097 22 O -0.062495 -0.000096 -0.000040 8.061354 -0.000031 23 O -0.062639 -0.000038 -0.000097 -0.000031 8.060919 Mulliken charges: 1 1 C -0.161590 2 C -0.083067 3 C -0.085590 4 C -0.164529 5 H 0.195623 6 H 0.190406 7 H 0.191231 8 H 0.197397 9 C -0.316057 10 H 0.174651 11 H 0.146886 12 C -0.316391 13 H 0.174442 14 H 0.145893 15 C 0.600875 16 C -0.217343 17 C -0.218540 18 C 0.602114 19 O -0.454146 20 H 0.187487 21 H 0.184390 22 O -0.486683 23 O -0.487459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034033 2 C 0.107339 3 C 0.105641 4 C 0.032868 9 C 0.005481 12 C 0.003944 15 C 0.600875 16 C -0.029856 17 C -0.034150 18 C 0.602114 19 O -0.454146 22 O -0.486683 23 O -0.487459 APT charges: 1 1 C -0.124947 2 C 0.053467 3 C 0.050279 4 C -0.128754 5 H 0.060099 6 H 0.045528 7 H 0.045390 8 H 0.060956 9 C 0.145427 10 H -0.004777 11 H -0.056719 12 C 0.145721 13 H -0.004379 14 H -0.058377 15 C 1.133453 16 C -0.231628 17 C -0.250173 18 C 1.136391 19 O -0.768804 20 H 0.101753 21 H 0.102429 22 O -0.725364 23 O -0.726971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064848 2 C 0.098995 3 C 0.095669 4 C -0.067798 9 C 0.083930 12 C 0.082966 15 C 1.133453 16 C -0.129875 17 C -0.147744 18 C 1.136391 19 O -0.768804 22 O -0.725364 23 O -0.726971 Electronic spatial extent (au): = 1580.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5883 Y= -0.3073 Z= -0.2436 Tot= 5.6020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6452 YY= -80.9237 ZZ= -72.7739 XY= -0.0831 XZ= -3.0631 YZ= 0.2519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8643 YY= -3.1427 ZZ= 5.0070 XY= -0.0831 XZ= -3.0631 YZ= 0.2519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5921 YYY= -4.1410 ZZZ= -0.2145 XYY= 27.6391 XXY= 2.6632 XXZ= -3.8614 XZZ= -8.8962 YZZ= 0.4687 YYZ= 4.2750 XYZ= 0.3577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.8342 YYYY= -849.9885 ZZZZ= -347.1757 XXXY= -2.8699 XXXZ= 2.3387 YYYX= 2.2911 YYYZ= 1.5365 ZZZX= -17.4199 ZZZY= 0.8058 XXYY= -307.7193 XXZZ= -196.4679 YYZZ= -179.3240 XXYZ= -0.6214 YYXZ= -6.7308 ZZXY= 0.5332 N-N= 8.809200516094D+02 E-N=-3.189709986589D+03 KE= 6.088541802496D+02 Exact polarizability: 107.488 0.449 113.928 -3.219 0.159 78.054 Approx polarizability: 182.754 1.916 218.027 -4.707 -0.057 146.181 Calling FoFJK, ICntrl= 100127 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 6 -0.027425551 0.095865381 0.030006079 2 6 0.030482214 0.010532465 -0.004001845 3 6 0.030963793 0.010837275 -0.004317957 4 6 -0.034569503 0.075993535 -0.065921793 5 1 0.003738848 0.005412734 0.002505988 6 1 -0.000475028 -0.004819239 0.002769215 7 1 -0.000634205 -0.005172884 -0.000402452 8 1 0.003453364 0.004229347 -0.005308169 9 6 0.053248502 0.062131352 -0.016949990 10 1 0.033565691 0.037635212 -0.018392812 11 1 0.001159362 0.007219601 -0.006995255 12 6 0.052312468 0.061762049 -0.019371295 13 1 0.035245096 0.042591812 -0.005286673 14 1 0.001647864 0.009804808 0.002788343 15 6 0.010146829 -0.049888146 0.013031430 16 6 -0.039883702 -0.074188182 0.066116500 17 6 -0.044647192 -0.096047837 -0.021521738 18 6 0.011802187 -0.050280676 0.009171409 19 8 -0.008174471 -0.012998387 0.003742278 20 1 -0.043930353 -0.054221055 0.013992971 21 1 -0.044717979 -0.053944817 0.017723808 22 8 -0.010767182 -0.008420082 0.015611762 23 8 -0.012541050 -0.014034266 -0.008989807 ------------------------------------------------------------------- Cartesian Forces: Max 0.096047837 RMS 0.035020734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160382724 RMS 0.027213690 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01405 -0.00185 -0.00085 0.00207 0.00686 Eigenvalues --- 0.01076 0.01298 0.01475 0.01619 0.01779 Eigenvalues --- 0.01819 0.02049 0.02160 0.02500 0.02659 Eigenvalues --- 0.02860 0.03311 0.03502 0.03881 0.04041 Eigenvalues --- 0.04260 0.04320 0.04463 0.05101 0.05170 Eigenvalues --- 0.06109 0.06997 0.07494 0.09138 0.09766 Eigenvalues --- 0.10665 0.11098 0.12378 0.12637 0.13446 Eigenvalues --- 0.15067 0.16821 0.18387 0.20368 0.21980 Eigenvalues --- 0.23777 0.24345 0.25210 0.25696 0.26967 Eigenvalues --- 0.27953 0.28955 0.30850 0.31027 0.32292 Eigenvalues --- 0.32687 0.35507 0.35763 0.35844 0.35908 Eigenvalues --- 0.36031 0.39877 0.43578 0.49936 0.53191 Eigenvalues --- 0.54555 0.83859 0.935401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R18 R6 R15 D28 1 0.47641 0.35887 0.22805 0.20076 0.17921 D22 D25 D41 D51 D65 1 0.15419 0.15109 0.13490 0.12130 0.11441 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04631 -0.04631 -0.03783 -0.00085 2 R2 -0.06348 0.06348 0.00720 -0.00185 3 R3 -0.00044 0.00044 0.00125 -0.01405 4 R4 0.00131 -0.00131 0.00538 0.00207 5 R5 -0.00505 0.00505 -0.00092 0.00686 6 R6 -0.31568 0.31568 -0.00227 0.01076 7 R7 0.04509 -0.04509 0.00122 0.01298 8 R8 0.00131 -0.00131 -0.00269 0.01475 9 R9 -0.00384 0.00384 -0.00354 0.01619 10 R10 -0.32743 0.32743 0.00511 0.01779 11 R11 -0.00044 0.00044 0.00654 0.01819 12 R12 -0.00682 0.00682 0.00393 0.02049 13 R13 -0.00171 0.00171 0.00088 0.02160 14 R14 -0.02051 0.02051 0.00238 0.02500 15 R15 0.24099 -0.24099 -0.00163 0.02659 16 R16 -0.02060 0.02060 -0.00479 0.02860 17 R17 -0.00170 0.00170 -0.00219 0.03311 18 R18 0.14022 -0.14022 0.00047 0.03502 19 R19 0.10132 -0.10132 -0.00149 0.03881 20 R20 -0.00869 0.00869 0.00030 0.04041 21 R21 0.01277 -0.01277 -0.01000 0.04260 22 R22 -0.00498 0.00498 -0.00894 0.04320 23 R23 0.07325 -0.07325 0.00401 0.04463 24 R24 -0.00517 0.00517 0.00376 0.05101 25 R25 0.00408 -0.00408 0.00995 0.05170 26 R26 0.00449 -0.00449 0.00249 0.06109 27 R27 0.01243 -0.01243 -0.00241 0.06997 28 R28 -0.00005 0.00005 -0.00593 0.07494 29 A1 -0.00959 0.00959 0.00599 0.09138 30 A2 -0.00233 0.00233 0.00958 0.09766 31 A3 0.01192 -0.01192 0.00724 0.10665 32 A4 -0.01664 0.01664 -0.01104 0.11098 33 A5 0.01573 -0.01573 -0.00373 0.12378 34 A6 0.04907 -0.04907 0.00425 0.12637 35 A7 0.00093 -0.00093 0.00772 0.13446 36 A8 0.01173 -0.01173 0.01796 0.15067 37 A9 0.08014 -0.08014 -0.00486 0.16821 38 A10 -0.01628 0.01628 0.00221 0.18387 39 A11 0.01868 -0.01868 0.02890 0.20368 40 A12 0.04910 -0.04910 0.01795 0.21980 41 A13 -0.00241 0.00241 -0.01326 0.23777 42 A14 0.00818 -0.00818 -0.00044 0.24345 43 A15 0.08237 -0.08237 -0.00933 0.25210 44 A16 -0.01089 0.01089 -0.01096 0.25696 45 A17 0.01257 -0.01257 0.02314 0.26967 46 A18 -0.00167 0.00167 0.02056 0.27953 47 A19 -0.00459 0.00459 0.01040 0.28955 48 A20 0.00019 -0.00019 0.01158 0.30850 49 A21 -0.00911 0.00911 -0.02075 0.31027 50 A22 0.01180 -0.01180 -0.00189 0.32292 51 A23 -0.00270 0.00270 -0.00132 0.32687 52 A24 0.00642 -0.00642 -0.04061 0.35507 53 A25 -0.04612 0.04612 0.00068 0.35763 54 A26 -0.00482 0.00482 -0.00223 0.35844 55 A27 -0.01211 0.01211 0.00198 0.35908 56 A28 -0.00094 0.00094 -0.02092 0.36031 57 A29 0.00081 -0.00081 -0.06022 0.39877 58 A30 0.00543 -0.00543 -0.06038 0.43578 59 A31 0.01329 -0.01329 0.11911 0.49936 60 A32 -0.06427 0.06427 0.07481 0.53191 61 A33 -0.01205 0.01205 0.01483 0.54555 62 A34 -0.00100 0.00100 -0.00474 0.83859 63 A35 -0.00518 0.00518 0.01893 0.93540 64 A36 0.00617 -0.00617 0.000001000.00000 65 A37 0.07412 -0.07412 0.000001000.00000 66 A38 0.01827 -0.01827 0.000001000.00000 67 A39 0.07208 -0.07208 0.000001000.00000 68 A40 0.05857 -0.05857 0.000001000.00000 69 A41 0.01974 -0.01974 0.000001000.00000 70 A42 -0.00412 0.00412 0.000001000.00000 71 A43 0.01924 -0.01924 0.000001000.00000 72 A44 -0.01513 0.01513 0.000001000.00000 73 A45 0.01309 -0.01309 0.000001000.00000 74 A46 0.07120 -0.07120 0.000001000.00000 75 A47 0.08064 -0.08064 0.000001000.00000 76 A48 -0.00563 0.00563 0.000001000.00000 77 A49 -0.02099 0.02099 0.000001000.00000 78 A50 0.02663 -0.02663 0.000001000.00000 79 A51 -0.00568 0.00568 0.000001000.00000 80 A52 0.00292 -0.00292 0.000001000.00000 81 A53 0.00276 -0.00276 0.000001000.00000 82 A54 0.01643 -0.01643 0.000001000.00000 83 A55 0.00096 -0.00096 0.000001000.00000 84 D1 -0.00819 0.00819 0.000001000.00000 85 D2 -0.17998 0.17998 0.000001000.00000 86 D3 -0.04879 0.04879 0.000001000.00000 87 D4 -0.00212 0.00212 0.000001000.00000 88 D5 -0.17391 0.17391 0.000001000.00000 89 D6 -0.04271 0.04271 0.000001000.00000 90 D7 -0.00021 0.00021 0.000001000.00000 91 D8 0.00673 -0.00673 0.000001000.00000 92 D9 -0.00616 0.00616 0.000001000.00000 93 D10 0.00077 -0.00077 0.000001000.00000 94 D11 0.17135 -0.17135 0.000001000.00000 95 D12 0.15939 -0.15939 0.000001000.00000 96 D13 0.16837 -0.16837 0.000001000.00000 97 D14 0.00572 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0.000001000.00000 121 D38 0.00806 -0.00806 0.000001000.00000 122 D39 -0.00349 0.00349 0.000001000.00000 123 D40 -0.00561 0.00561 0.000001000.00000 124 D41 -0.03690 0.03690 0.000001000.00000 125 D42 -0.04846 0.04846 0.000001000.00000 126 D43 -0.05058 0.05058 0.000001000.00000 127 D44 -0.03448 0.03448 0.000001000.00000 128 D45 -0.00980 0.00980 0.000001000.00000 129 D46 -0.00300 0.00300 0.000001000.00000 130 D47 -0.02976 0.02976 0.000001000.00000 131 D48 -0.00508 0.00508 0.000001000.00000 132 D49 0.00172 -0.00172 0.000001000.00000 133 D50 -0.00799 0.00799 0.000001000.00000 134 D51 0.01669 -0.01669 0.000001000.00000 135 D52 0.02349 -0.02349 0.000001000.00000 136 D53 -0.02942 0.02942 0.000001000.00000 137 D54 -0.02548 0.02548 0.000001000.00000 138 D55 -0.01286 0.01286 0.000001000.00000 139 D56 -0.00181 0.00181 0.000001000.00000 140 D57 0.01720 -0.01720 0.000001000.00000 141 D58 -0.00226 0.00226 0.000001000.00000 142 D59 -0.01675 0.01675 0.000001000.00000 143 D60 0.00225 -0.00225 0.000001000.00000 144 D61 -0.01720 0.01720 0.000001000.00000 145 D62 -0.00049 0.00049 0.000001000.00000 146 D63 0.01851 -0.01851 0.000001000.00000 147 D64 -0.00095 0.00095 0.000001000.00000 148 D65 -0.02826 0.02826 0.000001000.00000 149 D66 0.05174 -0.05174 0.000001000.00000 150 D67 0.06319 -0.06319 0.000001000.00000 151 D68 0.03774 -0.03774 0.000001000.00000 152 D69 0.04918 -0.04918 0.000001000.00000 153 D70 0.05171 -0.05171 0.000001000.00000 154 D71 0.06315 -0.06315 0.000001000.00000 155 D72 0.08514 -0.08514 0.000001000.00000 156 D73 -0.05068 0.05068 0.000001000.00000 157 D74 0.04127 -0.04127 0.000001000.00000 158 D75 -0.07788 0.07788 0.000001000.00000 159 D76 -0.00065 0.00065 0.000001000.00000 160 D77 0.17642 -0.17642 0.000001000.00000 161 D78 0.04484 -0.04484 0.000001000.00000 162 D79 -0.07431 0.07431 0.000001000.00000 163 D80 0.00292 -0.00292 0.000001000.00000 164 D81 0.17999 -0.17999 0.000001000.00000 165 D82 -0.00091 0.00091 0.000001000.00000 166 D83 -0.00417 0.00417 0.000001000.00000 167 D84 -0.06227 0.06227 0.000001000.00000 168 D85 -0.05822 0.05822 0.000001000.00000 169 D86 -0.00389 0.00389 0.000001000.00000 170 D87 -0.08618 0.08618 0.000001000.00000 171 D88 0.10856 -0.10856 0.000001000.00000 172 D89 -0.09720 0.09720 0.000001000.00000 173 D90 0.09754 -0.09754 0.000001000.00000 174 D91 0.08413 -0.08413 0.000001000.00000 175 D92 0.00184 -0.00184 0.000001000.00000 176 D93 0.19658 -0.19658 0.000001000.00000 177 D94 -0.11125 0.11125 0.000001000.00000 178 D95 -0.19354 0.19354 0.000001000.00000 179 D96 0.00119 -0.00119 0.000001000.00000 180 D97 -0.03777 0.03777 0.000001000.00000 181 D98 -0.03985 0.03985 0.000001000.00000 182 D99 -0.00243 0.00243 0.000001000.00000 183 D100 -0.00452 0.00452 0.000001000.00000 184 D101 -0.17892 0.17892 0.000001000.00000 185 D102 -0.18100 0.18100 0.000001000.00000 186 D103 0.00199 -0.00199 0.000001000.00000 187 D104 0.00389 -0.00389 0.000001000.00000 RFO step: Lambda0=3.740141474D-02 Lambda=-7.36478693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.02363813 RMS(Int)= 0.00138367 Iteration 2 RMS(Cart)= 0.00092987 RMS(Int)= 0.00086221 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00086220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53152 0.03727 0.00000 -0.01299 -0.01309 2.51843 R2 2.77260 -0.04774 0.00000 0.01386 0.01356 2.78616 R3 2.05520 -0.00437 0.00000 0.00004 0.00004 2.05524 R4 2.05729 -0.00160 0.00000 -0.00122 -0.00122 2.05608 R5 2.85528 0.03214 0.00000 -0.00838 -0.00821 2.84706 R6 3.81877 0.15254 0.00000 0.17934 0.18013 3.99890 R7 2.53152 0.03483 0.00000 -0.01223 -0.01244 2.51908 R8 2.05730 -0.00157 0.00000 -0.00118 -0.00118 2.05611 R9 2.85527 -0.00028 0.00000 -0.00486 -0.00544 2.84983 R10 3.77945 0.16038 0.00000 0.20014 0.20104 3.98049 R11 2.05520 -0.00455 0.00000 -0.00031 -0.00031 2.05490 R12 2.07755 -0.02197 0.00000 -0.00277 -0.00231 2.07524 R13 2.07756 0.00534 0.00000 0.00076 0.00076 2.07832 R14 2.94820 -0.02747 0.00000 0.00606 0.00451 2.95271 R15 7.29100 0.04667 0.00000 -0.02892 -0.02989 7.26111 R16 2.07756 -0.00470 0.00000 -0.00148 -0.00335 2.07421 R17 2.07755 0.00557 0.00000 0.00114 0.00114 2.07869 R18 4.98885 0.06631 0.00000 0.04725 0.04983 5.03868 R19 5.27483 0.01435 0.00000 0.01055 0.00902 5.28385 R20 2.81861 -0.03222 0.00000 -0.01028 -0.00951 2.80910 R21 2.63415 0.00496 0.00000 0.00128 0.00160 2.63576 R22 2.26337 -0.00693 0.00000 0.00241 0.00283 2.26620 R23 2.52418 0.03952 0.00000 -0.02419 -0.02459 2.49960 R24 2.04509 -0.02643 0.00000 -0.00331 -0.00249 2.04260 R25 2.81863 0.00873 0.00000 -0.01062 -0.01068 2.80795 R26 2.04509 -0.03747 0.00000 -0.00403 -0.00403 2.04106 R27 2.63411 0.00419 0.00000 -0.00189 -0.00145 2.63266 R28 2.26337 0.01622 0.00000 0.00103 0.00103 2.26440 A1 2.11765 -0.00658 0.00000 0.00624 0.00600 2.12364 A2 2.10042 0.00537 0.00000 -0.00009 0.00002 2.10043 A3 2.06512 0.00121 0.00000 -0.00615 -0.00604 2.05908 A4 2.10038 -0.00843 0.00000 0.00801 0.00794 2.10832 A5 2.14993 0.00814 0.00000 -0.01115 -0.01153 2.13841 A6 1.49781 0.03198 0.00000 -0.00278 -0.00359 1.49422 A7 2.03287 0.00029 0.00000 0.00314 0.00319 2.03606 A8 1.96950 -0.03205 0.00000 -0.01389 -0.01385 1.95565 A9 1.26513 0.03114 0.00000 -0.01353 -0.01273 1.25240 A10 2.10038 -0.00592 0.00000 0.00768 0.00762 2.10800 A11 2.14993 0.02281 0.00000 -0.01410 -0.01390 2.13604 A12 1.50085 0.03155 0.00000 -0.00461 -0.00539 1.49546 A13 2.03287 -0.01690 0.00000 0.00643 0.00580 2.03868 A14 1.95526 -0.02378 0.00000 -0.01509 -0.01467 1.94058 A15 1.27537 0.02843 0.00000 -0.01359 -0.01298 1.26239 A16 2.11764 -0.01100 0.00000 0.00742 0.00707 2.12472 A17 2.06512 0.00331 0.00000 -0.00724 -0.00707 2.05805 A18 2.10042 0.00768 0.00000 -0.00017 0.00000 2.10042 A19 1.89001 0.00896 0.00000 -0.00127 -0.00108 1.88892 A20 1.88996 0.00082 0.00000 -0.00659 -0.00651 1.88345 A21 2.01561 -0.00743 0.00000 0.00666 0.00629 2.02190 A22 1.82556 -0.00474 0.00000 -0.00624 -0.00648 1.81908 A23 1.91643 -0.00462 0.00000 0.01317 0.01321 1.92964 A24 1.91645 0.00728 0.00000 -0.00716 -0.00702 1.90943 A25 1.46244 0.04204 0.00000 0.01194 0.01086 1.47330 A26 2.01561 -0.00595 0.00000 0.00494 0.00526 2.02086 A27 1.88997 0.01035 0.00000 -0.00717 -0.00625 1.88372 A28 1.89000 0.00810 0.00000 -0.00173 -0.00178 1.88822 A29 1.91646 -0.00721 0.00000 0.01301 0.01181 1.92827 A30 1.91642 -0.00886 0.00000 -0.00485 -0.00486 1.91156 A31 1.82556 0.00502 0.00000 -0.00543 -0.00546 1.82010 A32 1.30592 0.03824 0.00000 0.02774 0.02814 1.33406 A33 1.34724 0.03511 0.00000 0.01015 0.01156 1.35880 A34 1.87702 0.01807 0.00000 -0.00559 -0.00648 1.87054 A35 2.26452 -0.03153 0.00000 0.00953 0.01052 2.27504 A36 2.14164 0.01346 0.00000 -0.00393 -0.00422 2.13742 A37 1.45553 0.05814 0.00000 -0.03394 -0.03576 1.41977 A38 1.95900 -0.02148 0.00000 -0.02424 -0.02374 1.93526 A39 1.32367 -0.00078 0.00000 -0.01663 -0.01707 1.30660 A40 2.58186 0.02419 0.00000 -0.04758 -0.04978 2.53208 A41 0.79617 0.03895 0.00000 -0.00990 -0.00823 0.78794 A42 1.88737 -0.00939 0.00000 0.00466 0.00514 1.89251 A43 2.13017 -0.00174 0.00000 0.02119 0.01750 2.14767 A44 2.26564 0.01114 0.00000 -0.02585 -0.02687 2.23877 A45 1.96035 -0.03708 0.00000 -0.00131 -0.00111 1.95925 A46 1.44434 0.06724 0.00000 -0.02832 -0.02790 1.41643 A47 1.33171 -0.00392 0.00000 0.02152 0.02197 1.35367 A48 1.88737 -0.00139 0.00000 0.00664 0.00647 1.89383 A49 2.26564 0.00390 0.00000 -0.03358 -0.03396 2.23169 A50 2.13018 -0.00252 0.00000 0.02694 0.02739 2.15757 A51 1.87703 -0.00463 0.00000 -0.00574 -0.00589 1.87114 A52 2.26449 0.00993 0.00000 0.00884 0.00891 2.27340 A53 2.14166 -0.00530 0.00000 -0.00310 -0.00303 2.13863 A54 1.89598 -0.00266 0.00000 0.00004 0.00036 1.89635 A55 0.90729 0.03020 0.00000 -0.00443 -0.00425 0.90304 D1 3.14151 0.00038 0.00000 -0.00240 -0.00265 3.13886 D2 0.00002 -0.03986 0.00000 0.02898 0.02864 0.02866 D3 1.15018 0.02004 0.00000 0.01413 0.01442 1.16460 D4 -0.00003 0.00424 0.00000 0.00503 0.00490 0.00487 D5 -3.14153 -0.03600 0.00000 0.03641 0.03619 -3.10534 D6 -1.99136 0.02390 0.00000 0.02155 0.02197 -1.96939 D7 0.00019 0.00351 0.00000 -0.00137 -0.00123 -0.00103 D8 -3.14141 0.00533 0.00000 -0.00064 -0.00051 3.14127 D9 -3.14145 -0.00027 0.00000 -0.00865 -0.00860 3.13313 D10 0.00013 0.00155 0.00000 -0.00792 -0.00789 -0.00775 D11 -0.00044 0.03309 0.00000 -0.02098 -0.02066 -0.02111 D12 2.15612 0.02755 0.00000 -0.00599 -0.00629 2.14984 D13 -2.15697 0.04259 0.00000 -0.01675 -0.01659 -2.17356 D14 3.14124 -0.00570 0.00000 0.00927 0.00941 -3.13253 D15 -0.98538 -0.01125 0.00000 0.02426 0.02379 -0.96159 D16 0.98472 0.00379 0.00000 0.01350 0.01349 0.99820 D17 -1.26894 -0.02881 0.00000 -0.01271 -0.01230 -1.28124 D18 0.88763 -0.03436 0.00000 0.00228 0.00208 0.88971 D19 2.85772 -0.01932 0.00000 -0.00848 -0.00823 2.84949 D20 -0.99837 -0.00912 0.00000 0.01207 0.01160 -0.98677 D21 0.86356 0.01600 0.00000 0.00820 0.00786 0.87142 D22 3.05503 -0.01168 0.00000 0.04127 0.04090 3.09593 D23 -3.11465 -0.00874 0.00000 0.00688 0.00677 -3.10788 D24 -1.25272 0.01638 0.00000 0.00301 0.00303 -1.24969 D25 0.93875 -0.01131 0.00000 0.03608 0.03606 0.97481 D26 1.21407 -0.02470 0.00000 0.00549 0.00477 1.21884 D27 3.07600 0.00042 0.00000 0.00162 0.00103 3.07703 D28 -1.01572 -0.02727 0.00000 0.03469 0.03407 -0.98165 D29 3.14156 -0.00292 0.00000 0.00102 0.00105 -3.14058 D30 -0.00002 -0.00477 0.00000 0.00028 0.00031 0.00029 D31 0.00008 0.03804 0.00000 -0.03344 -0.03325 -0.03317 D32 -3.14150 0.03618 0.00000 -0.03418 -0.03398 3.10770 D33 -1.16515 -0.01267 0.00000 -0.01811 -0.01818 -1.18333 D34 1.97646 -0.01452 0.00000 -0.01885 -0.01891 1.95754 D35 -2.15705 -0.03633 0.00000 0.01699 0.01663 -2.14042 D36 2.15604 -0.03568 0.00000 0.02818 0.02790 2.18394 D37 -0.00050 -0.04062 0.00000 0.03809 0.03783 0.03733 D38 0.98464 0.00316 0.00000 -0.01624 -0.01638 0.96826 D39 -0.98545 0.00381 0.00000 -0.00505 -0.00511 -0.99056 D40 3.14120 -0.00113 0.00000 0.00486 0.00482 -3.13717 D41 -0.87662 0.01498 0.00000 0.00772 0.00691 -0.86971 D42 -2.84671 0.01563 0.00000 0.01891 0.01818 -2.82853 D43 1.27993 0.01069 0.00000 0.02881 0.02811 1.30804 D44 -0.84988 -0.02010 0.00000 0.01302 0.01237 -0.83752 D45 1.01644 -0.00752 0.00000 0.00466 0.00508 1.02152 D46 -3.03959 0.00434 0.00000 -0.02853 -0.02817 -3.06776 D47 1.26536 -0.01685 0.00000 0.01695 0.01610 1.28146 D48 3.13168 -0.00426 0.00000 0.00859 0.00882 3.14050 D49 -0.92435 0.00759 0.00000 -0.02460 -0.02444 -0.94878 D50 -3.05771 -0.02252 0.00000 0.02217 0.02108 -3.03663 D51 -1.19139 -0.00994 0.00000 0.01382 0.01379 -1.17760 D52 1.03577 0.00191 0.00000 -0.01938 -0.01946 1.01631 D53 0.29470 0.00902 0.00000 0.02225 0.02137 0.31607 D54 2.30729 0.01162 0.00000 0.01109 0.01034 2.31763 D55 -1.92045 0.01531 0.00000 0.00571 0.00494 -1.91551 D56 0.00065 0.00579 0.00000 -0.01104 -0.01118 -0.01053 D57 -2.14192 0.00216 0.00000 -0.01553 -0.01630 -2.15822 D58 2.14321 0.00512 0.00000 -0.01358 -0.01358 2.12964 D59 2.14324 0.00856 0.00000 0.00268 0.00286 2.14610 D60 0.00067 0.00493 0.00000 -0.00181 -0.00226 -0.00159 D61 -1.99738 0.00788 0.00000 0.00014 0.00046 -1.99692 D62 -2.14190 0.00435 0.00000 -0.00145 -0.00153 -2.14343 D63 1.99872 0.00073 0.00000 -0.00594 -0.00665 1.99207 D64 0.00067 0.00368 0.00000 -0.00399 -0.00393 -0.00326 D65 1.26859 0.00236 0.00000 0.01326 0.01464 1.28323 D66 -1.37664 0.02386 0.00000 -0.01856 -0.01811 -1.39475 D67 -1.78413 0.03464 0.00000 -0.01646 -0.01573 -1.79985 D68 0.83851 0.01864 0.00000 -0.00843 -0.00774 0.83077 D69 0.43102 0.02942 0.00000 -0.00633 -0.00535 0.42566 D70 2.89393 0.00754 0.00000 -0.01074 -0.01072 2.88321 D71 2.48644 0.01833 0.00000 -0.00864 -0.00833 2.47811 D72 1.07530 -0.00227 0.00000 -0.09448 -0.09186 0.98344 D73 1.81070 0.01951 0.00000 0.04203 0.04138 1.85208 D74 1.94210 -0.01096 0.00000 -0.01318 -0.01165 1.93045 D75 0.52862 0.02841 0.00000 0.10612 0.10253 0.63115 D76 -0.00024 -0.00614 0.00000 0.02271 0.02430 0.02406 D77 3.14139 0.03041 0.00000 -0.06587 -0.06717 3.07422 D78 -1.19906 -0.01806 0.00000 -0.03399 -0.03280 -1.23187 D79 -2.61255 0.02131 0.00000 0.08531 0.08138 -2.53116 D80 -3.14140 -0.01324 0.00000 0.00190 0.00315 -3.13825 D81 0.00023 0.02331 0.00000 -0.08668 -0.08832 -0.08809 D82 0.00024 0.00423 0.00000 -0.00931 -0.01049 -0.01026 D83 3.14144 0.01071 0.00000 0.00971 0.00861 -3.13313 D84 0.23014 0.00921 0.00000 0.05932 0.06062 0.29077 D85 -2.91097 0.00117 0.00000 0.03574 0.03667 -2.87429 D86 -0.01206 0.01394 0.00000 -0.01108 -0.01062 -0.02267 D87 -1.57387 -0.04937 0.00000 0.01859 0.01860 -1.55528 D88 1.56766 -0.02084 0.00000 0.00321 0.00382 1.57148 D89 -2.75723 -0.00174 0.00000 0.06652 0.06734 -2.68989 D90 0.38431 0.02679 0.00000 0.05115 0.05256 0.43687 D91 1.56196 0.06869 0.00000 -0.05548 -0.05643 1.50553 D92 0.00014 0.00538 0.00000 -0.02580 -0.02721 -0.02707 D93 -3.14151 0.03391 0.00000 -0.04118 -0.04199 3.09969 D94 -1.57968 0.02835 0.00000 0.04227 0.04124 -1.53843 D95 -3.14149 -0.03496 0.00000 0.07194 0.07046 -3.07103 D96 0.00004 -0.00642 0.00000 0.05657 0.05568 0.05573 D97 -1.94035 0.01581 0.00000 0.03058 0.03083 -1.90953 D98 1.20114 0.02479 0.00000 0.02676 0.02678 1.22792 D99 0.00000 -0.00289 0.00000 0.02059 0.02112 0.02112 D100 3.14150 0.00609 0.00000 0.01677 0.01707 -3.12462 D101 -3.14154 -0.02875 0.00000 0.03453 0.03513 -3.10641 D102 -0.00004 -0.01977 0.00000 0.03071 0.03108 0.03104 D103 -0.00015 -0.00107 0.00000 -0.00586 -0.00529 -0.00544 D104 3.14153 -0.00927 0.00000 -0.00237 -0.00162 3.13991 Item Value Threshold Converged? Maximum Force 0.160383 0.000450 NO RMS Force 0.027214 0.000300 NO Maximum Displacement 0.138987 0.001800 NO RMS Displacement 0.023716 0.001200 NO Predicted change in Energy=-3.676416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474640 3.600450 -0.887769 2 6 0 -0.394962 3.301713 -1.609658 3 6 0 -0.212485 3.936025 1.188964 4 6 0 -1.380772 3.926246 0.547090 5 1 0 -2.459999 3.602839 -1.348099 6 1 0 -0.481048 3.060964 -2.667219 7 1 0 -0.161362 4.177835 2.248569 8 1 0 -2.300759 4.161129 1.077090 9 6 0 1.085168 3.576183 0.510087 10 1 0 1.541466 2.742912 1.060925 11 1 0 1.785664 4.411606 0.654774 12 6 0 0.986792 3.239031 -1.012438 13 1 0 1.396114 2.240303 -1.211879 14 1 0 1.638195 3.918051 -1.582171 15 6 0 -1.593267 1.998724 1.400415 16 6 0 -0.207606 1.852047 0.882589 17 6 0 -0.271255 1.564939 -0.407036 18 6 0 -1.701344 1.469941 -0.799112 19 8 0 -2.459332 1.747092 0.336445 20 1 0 0.669775 2.051328 1.481607 21 1 0 0.548349 1.428911 -1.097196 22 8 0 -1.986676 2.257360 2.503350 23 8 0 -2.198312 1.215562 -1.859377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332694 0.000000 3 C 2.453256 2.875402 0.000000 4 C 1.474372 2.452228 1.333038 0.000000 5 H 1.087585 2.103204 3.405734 2.204783 0.000000 6 H 2.108249 1.088029 3.963333 3.448188 2.439253 7 H 3.448868 3.963341 1.088048 2.108385 4.307015 8 H 2.203974 3.404302 2.103349 1.087404 2.493709 9 C 2.916712 2.599891 1.508067 2.490938 4.002721 10 H 3.691839 3.345747 2.125149 3.194336 4.749168 11 H 3.696890 3.333863 2.122295 3.205227 4.763534 12 C 2.490947 1.506601 2.601968 2.917148 3.482154 13 H 3.193161 2.119617 3.350688 3.694249 4.092025 14 H 3.205123 2.124702 3.332346 3.694318 4.116958 15 C 2.795600 3.492027 2.388390 2.118645 3.298293 16 C 2.792213 2.889278 2.106384 2.406487 3.621397 17 C 2.412995 2.116125 2.858797 2.777977 3.135162 18 C 2.144370 2.391444 3.500103 2.819302 2.329420 19 O 2.429661 3.235086 3.250621 2.440569 2.506290 20 H 3.551371 3.500435 2.101453 2.931447 4.495543 21 H 2.975219 2.158666 3.477214 3.558352 3.720091 22 O 3.683172 4.532224 2.773676 2.641827 4.107068 23 O 2.674960 2.768836 4.542776 3.715812 2.455397 6 7 8 9 10 6 H 0.000000 7 H 5.051196 0.000000 8 H 4.305991 2.439193 0.000000 9 C 3.579630 2.222194 3.482551 0.000000 10 H 4.253326 2.523713 4.095644 1.098167 0.000000 11 H 4.242388 2.527003 4.115816 1.099800 1.734684 12 C 2.219136 3.582426 4.003047 1.562507 2.202868 13 H 2.513014 4.260806 4.753507 2.201460 2.332248 14 H 2.530438 4.240338 4.758794 2.190948 2.894178 15 C 4.348682 2.741941 2.298060 3.233431 3.239695 16 C 3.759972 2.697653 3.122656 2.186931 1.970964 17 C 2.718553 3.727136 3.614101 2.593473 2.613138 18 C 2.740492 4.358050 3.334956 3.730269 3.949179 19 O 3.829082 3.852973 2.530075 3.992394 4.186038 20 H 4.422275 2.408538 3.665920 1.855151 1.189583 21 H 2.487615 4.387986 4.506657 2.735381 2.714842 22 O 5.444950 2.661749 2.399417 3.892122 3.842413 23 O 2.647095 5.458887 4.160492 4.687017 4.984667 11 12 13 14 15 11 H 0.000000 12 C 2.189228 0.000000 13 H 2.889758 1.097625 0.000000 14 H 2.295489 1.099995 1.735096 0.000000 15 C 4.218430 3.743919 3.977291 4.798123 0.000000 16 C 3.252133 2.634661 2.666357 3.708153 1.486511 17 C 3.669042 2.179858 1.970789 3.250243 2.280957 18 C 4.788152 3.225099 3.218397 4.214136 2.264777 19 O 5.022047 3.990130 4.183901 5.018354 1.394783 20 H 2.738571 2.780539 2.796095 3.716077 2.265109 21 H 3.673801 1.864391 1.179074 2.760214 3.339052 22 O 4.721075 4.708073 5.024588 5.708683 1.199220 23 O 5.692777 3.867379 3.793316 4.700965 3.406709 16 17 18 19 20 16 C 0.000000 17 C 1.322730 0.000000 18 C 2.281529 1.485901 0.000000 19 O 2.319387 2.318108 1.393144 0.000000 20 H 1.080895 2.165429 3.340942 3.345933 0.000000 21 H 2.161032 1.080081 2.269726 3.347045 2.655630 22 O 2.440539 3.448545 3.407008 2.275797 2.853618 23 O 3.447666 2.438218 1.198268 2.274267 4.481808 21 22 23 21 H 0.000000 22 O 4.480693 0.000000 23 O 2.858424 4.490380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.174300 0.713472 1.310728 2 6 0 1.080721 1.397705 0.613376 3 6 0 0.998118 -1.476219 0.572457 4 6 0 0.132503 -0.760163 1.290069 5 1 0 -0.566478 1.236521 1.911153 6 1 0 1.096937 2.485356 0.637018 7 1 0 0.952478 -2.563300 0.567832 8 1 0 -0.632838 -1.256138 1.882276 9 6 0 2.049913 -0.835935 -0.298191 10 1 0 1.912895 -1.198833 -1.325567 11 1 0 3.028462 -1.238101 0.002250 12 6 0 2.099550 0.725525 -0.269805 13 1 0 1.988603 1.131804 -1.283417 14 1 0 3.099807 1.055842 0.047001 15 6 0 -1.173066 -1.091399 -0.345300 16 6 0 0.027253 -0.666328 -1.112283 17 6 0 0.085167 0.655076 -1.099914 18 6 0 -1.093313 1.171944 -0.356991 19 8 0 -1.820178 0.067730 0.082587 20 1 0 0.749621 -1.364425 -1.511255 21 1 0 0.846375 1.289377 -1.529796 22 8 0 -1.594579 -2.188799 -0.108303 23 8 0 -1.430586 2.298547 -0.127081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498701 1.2118376 0.8122924 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 877.0527038065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.002490 -0.008304 -0.007410 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.434610284 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D+02 5.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.76D+01 6.44D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-01 9.02D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-03 4.74D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.45D-06 2.12D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.69D-09 6.18D-06. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-12 1.52D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 100.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.024145829 0.080789674 0.024585505 2 6 0.027382208 0.012850991 -0.006623811 3 6 0.028123633 0.014842023 -0.003441566 4 6 -0.029912108 0.064493022 -0.054925331 5 1 0.003343784 0.005556355 0.002114025 6 1 -0.000856716 -0.003678801 0.002152584 7 1 -0.000840300 -0.003976504 -0.000278438 8 1 0.003066869 0.004504932 -0.004971114 9 6 0.048296117 0.054954047 -0.014067630 10 1 0.031978597 0.037006903 -0.018405965 11 1 0.000405344 0.006630654 -0.005953423 12 6 0.046740783 0.053461869 -0.017880661 13 1 0.032863053 0.042118522 -0.005971049 14 1 0.000431623 0.008850666 0.002266153 15 6 0.009043109 -0.045781999 0.016035327 16 6 -0.035759245 -0.065238028 0.059469272 17 6 -0.037327885 -0.090441527 -0.017431137 18 6 0.010443875 -0.044153292 0.005100879 19 8 -0.009087101 -0.010907055 0.003443217 20 1 -0.041614616 -0.050218707 0.015080084 21 1 -0.041469213 -0.048984762 0.014197707 22 8 -0.009713730 -0.008778387 0.013756135 23 8 -0.011392251 -0.013900598 -0.008250761 ------------------------------------------------------------------- Cartesian Forces: Max 0.090441527 RMS 0.031354691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.146913028 RMS 0.024679917 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01234 0.00021 0.00429 0.00536 0.00682 Eigenvalues --- 0.01046 0.01312 0.01471 0.01605 0.01652 Eigenvalues --- 0.01701 0.02000 0.02131 0.02481 0.02674 Eigenvalues --- 0.02881 0.03288 0.03402 0.03763 0.03989 Eigenvalues --- 0.04045 0.04337 0.04596 0.05004 0.05321 Eigenvalues --- 0.06054 0.06920 0.07285 0.08875 0.09769 Eigenvalues --- 0.10654 0.10863 0.12429 0.12539 0.13268 Eigenvalues --- 0.14950 0.16635 0.18093 0.19966 0.22502 Eigenvalues --- 0.24375 0.24794 0.25361 0.25544 0.26738 Eigenvalues --- 0.28071 0.28985 0.31059 0.32017 0.32287 Eigenvalues --- 0.32697 0.35796 0.35841 0.35965 0.35997 Eigenvalues --- 0.36282 0.39631 0.43932 0.49511 0.54866 Eigenvalues --- 0.55997 0.82893 0.931981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R18 R15 R6 D28 1 0.48748 0.34439 0.21118 0.19072 0.18367 D22 D25 D41 D65 D51 1 0.15847 0.15398 0.14845 0.12906 0.12805 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04576 -0.04576 -0.01651 0.00536 2 R2 -0.06190 0.06190 0.00374 0.00021 3 R3 -0.00042 0.00042 0.00270 0.00429 4 R4 0.00142 -0.00142 -0.00090 -0.01234 5 R5 -0.00608 0.00608 0.00074 0.00682 6 R6 -0.34395 0.34395 -0.00211 0.01046 7 R7 0.04432 -0.04432 0.00133 0.01312 8 R8 0.00141 -0.00141 0.00163 0.01471 9 R9 -0.00385 0.00385 0.00100 0.01605 10 R10 -0.36015 0.36015 -0.00277 0.01652 11 R11 -0.00037 0.00037 0.00521 0.01701 12 R12 -0.00757 0.00757 0.00183 0.02000 13 R13 -0.00172 0.00172 0.00092 0.02131 14 R14 -0.01915 0.01915 0.00089 0.02481 15 R15 0.22840 -0.22840 -0.00118 0.02674 16 R16 -0.01826 0.01826 0.00270 0.02881 17 R17 -0.00177 0.00177 -0.00233 0.03288 18 R18 0.10921 -0.10921 0.00171 0.03402 19 R19 0.09062 -0.09062 0.00077 0.03763 20 R20 -0.01011 0.01011 -0.00204 0.03989 21 R21 0.01224 -0.01224 0.00055 0.04045 22 R22 -0.00659 0.00659 -0.00030 0.04337 23 R23 0.07185 -0.07185 -0.00833 0.04596 24 R24 -0.00776 0.00776 0.00199 0.05004 25 R25 0.00507 -0.00507 0.01170 0.05321 26 R26 0.00483 -0.00483 0.00302 0.06054 27 R27 0.01223 -0.01223 -0.00096 0.06920 28 R28 -0.00019 0.00019 0.00567 0.07285 29 A1 -0.00845 0.00845 0.00943 0.08875 30 A2 -0.00294 0.00294 0.00956 0.09769 31 A3 0.01136 -0.01136 -0.00941 0.10654 32 A4 -0.01619 0.01619 0.00367 0.10863 33 A5 0.01806 -0.01806 -0.00306 0.12429 34 A6 0.04883 -0.04883 0.00383 0.12539 35 A7 0.00235 -0.00235 -0.00646 0.13268 36 A8 0.01455 -0.01455 0.01884 0.14950 37 A9 0.07439 -0.07439 -0.00332 0.16635 38 A10 -0.01554 0.01554 0.00434 0.18093 39 A11 0.02100 -0.02100 0.03307 0.19966 40 A12 0.04904 -0.04904 -0.01774 0.22502 41 A13 -0.00091 0.00091 -0.00383 0.24375 42 A14 0.01048 -0.01048 -0.00073 0.24794 43 A15 0.07708 -0.07708 -0.01306 0.25361 44 A16 -0.01006 0.01006 -0.01219 0.25544 45 A17 0.01227 -0.01227 0.02769 0.26738 46 A18 -0.00222 0.00222 0.01777 0.28071 47 A19 -0.00596 0.00596 -0.00788 0.28985 48 A20 0.00096 -0.00096 0.00991 0.31059 49 A21 -0.00751 0.00751 -0.01459 0.32017 50 A22 0.01308 -0.01308 -0.00186 0.32287 51 A23 -0.00489 0.00489 0.00499 0.32697 52 A24 0.00663 -0.00663 0.01621 0.35796 53 A25 -0.04562 0.04562 -0.01735 0.35841 54 A26 -0.00447 0.00447 -0.00501 0.35965 55 A27 -0.01382 0.01382 0.00165 0.35997 56 A28 -0.00060 0.00060 -0.03539 0.36282 57 A29 0.00067 -0.00067 -0.04129 0.39631 58 A30 0.00560 -0.00560 -0.11146 0.43932 59 A31 0.01449 -0.01449 0.08511 0.49511 60 A32 -0.06874 0.06874 0.02440 0.54866 61 A33 -0.01841 0.01841 -0.00047 0.55997 62 A34 0.00032 -0.00032 -0.00557 0.82893 63 A35 -0.00753 0.00753 0.01603 0.93198 64 A36 0.00735 -0.00735 0.000001000.00000 65 A37 0.07645 -0.07645 0.000001000.00000 66 A38 0.02254 -0.02254 0.000001000.00000 67 A39 0.06948 -0.06948 0.000001000.00000 68 A40 0.06987 -0.06987 0.000001000.00000 69 A41 0.01530 -0.01530 0.000001000.00000 70 A42 -0.00398 0.00398 0.000001000.00000 71 A43 0.02745 -0.02745 0.000001000.00000 72 A44 -0.00639 0.00639 0.000001000.00000 73 A45 0.01318 -0.01318 0.000001000.00000 74 A46 0.06886 -0.06886 0.000001000.00000 75 A47 0.07414 -0.07414 0.000001000.00000 76 A48 -0.00602 0.00602 0.000001000.00000 77 A49 -0.01458 0.01458 0.000001000.00000 78 A50 0.02304 -0.02304 0.000001000.00000 79 A51 -0.00527 0.00527 0.000001000.00000 80 A52 0.00184 -0.00184 0.000001000.00000 81 A53 0.00343 -0.00343 0.000001000.00000 82 A54 0.01520 -0.01520 0.000001000.00000 83 A55 0.00044 -0.00044 0.000001000.00000 84 D1 -0.00742 0.00742 0.000001000.00000 85 D2 -0.17367 0.17367 0.000001000.00000 86 D3 -0.05181 0.05181 0.000001000.00000 87 D4 -0.00227 0.00227 0.000001000.00000 88 D5 -0.16852 0.16852 0.000001000.00000 89 D6 -0.04666 0.04666 0.000001000.00000 90 D7 -0.00018 0.00018 0.000001000.00000 91 D8 0.00699 -0.00699 0.000001000.00000 92 D9 -0.00527 0.00527 0.000001000.00000 93 D10 0.00190 -0.00190 0.000001000.00000 94 D11 0.16410 -0.16410 0.000001000.00000 95 D12 0.15061 -0.15061 0.000001000.00000 96 D13 0.16037 -0.16037 0.000001000.00000 97 D14 0.00464 -0.00464 0.000001000.00000 98 D15 -0.00885 0.00885 0.000001000.00000 99 D16 0.00091 -0.00091 0.000001000.00000 100 D17 0.05251 -0.05251 0.000001000.00000 101 D18 0.03901 -0.03901 0.000001000.00000 102 D19 0.04878 -0.04878 0.000001000.00000 103 D20 0.01595 -0.01595 0.000001000.00000 104 D21 0.03511 -0.03511 0.000001000.00000 105 D22 0.00575 -0.00575 0.000001000.00000 106 D23 0.01039 -0.01039 0.000001000.00000 107 D24 0.02955 -0.02955 0.000001000.00000 108 D25 0.00019 -0.00019 0.000001000.00000 109 D26 -0.01197 0.01197 0.000001000.00000 110 D27 0.00719 -0.00719 0.000001000.00000 111 D28 -0.02217 0.02217 0.000001000.00000 112 D29 0.01005 -0.01005 0.000001000.00000 113 D30 0.00272 -0.00272 0.000001000.00000 114 D31 0.17347 -0.17347 0.000001000.00000 115 D32 0.16614 -0.16614 0.000001000.00000 116 D33 0.04989 -0.04989 0.000001000.00000 117 D34 0.04256 -0.04256 0.000001000.00000 118 D35 -0.14687 0.14687 0.000001000.00000 119 D36 -0.15960 0.15960 0.000001000.00000 120 D37 -0.16381 0.16381 0.000001000.00000 121 D38 0.01015 -0.01015 0.000001000.00000 122 D39 -0.00259 0.00259 0.000001000.00000 123 D40 -0.00680 0.00680 0.000001000.00000 124 D41 -0.03560 0.03560 0.000001000.00000 125 D42 -0.04834 0.04834 0.000001000.00000 126 D43 -0.05254 0.05254 0.000001000.00000 127 D44 -0.03243 0.03243 0.000001000.00000 128 D45 -0.01075 0.01075 0.000001000.00000 129 D46 0.00021 -0.00021 0.000001000.00000 130 D47 -0.02769 0.02769 0.000001000.00000 131 D48 -0.00601 0.00601 0.000001000.00000 132 D49 0.00494 -0.00494 0.000001000.00000 133 D50 -0.00847 0.00847 0.000001000.00000 134 D51 0.01321 -0.01321 0.000001000.00000 135 D52 0.02417 -0.02417 0.000001000.00000 136 D53 -0.03072 0.03072 0.000001000.00000 137 D54 -0.02593 0.02593 0.000001000.00000 138 D55 -0.01326 0.01326 0.000001000.00000 139 D56 0.00014 -0.00014 0.000001000.00000 140 D57 0.02159 -0.02159 0.000001000.00000 141 D58 0.00056 -0.00056 0.000001000.00000 142 D59 -0.01779 0.01779 0.000001000.00000 143 D60 0.00366 -0.00366 0.000001000.00000 144 D61 -0.01736 0.01736 0.000001000.00000 145 D62 -0.00098 0.00098 0.000001000.00000 146 D63 0.02046 -0.02046 0.000001000.00000 147 D64 -0.00056 0.00056 0.000001000.00000 148 D65 -0.03186 0.03186 0.000001000.00000 149 D66 0.05129 -0.05129 0.000001000.00000 150 D67 0.05953 -0.05953 0.000001000.00000 151 D68 0.03612 -0.03612 0.000001000.00000 152 D69 0.04436 -0.04436 0.000001000.00000 153 D70 0.05104 -0.05104 0.000001000.00000 154 D71 0.05928 -0.05928 0.000001000.00000 155 D72 0.09048 -0.09048 0.000001000.00000 156 D73 -0.05583 0.05583 0.000001000.00000 157 D74 0.03929 -0.03929 0.000001000.00000 158 D75 -0.08392 0.08392 0.000001000.00000 159 D76 -0.00760 0.00760 0.000001000.00000 160 D77 0.17545 -0.17545 0.000001000.00000 161 D78 0.04712 -0.04712 0.000001000.00000 162 D79 -0.07609 0.07609 0.000001000.00000 163 D80 0.00023 -0.00023 0.000001000.00000 164 D81 0.18328 -0.18328 0.000001000.00000 165 D82 0.00316 -0.00316 0.000001000.00000 166 D83 -0.00370 0.00370 0.000001000.00000 167 D84 -0.07367 0.07367 0.000001000.00000 168 D85 -0.06491 0.06491 0.000001000.00000 169 D86 -0.00338 0.00338 0.000001000.00000 170 D87 -0.08278 0.08278 0.000001000.00000 171 D88 0.09988 -0.09988 0.000001000.00000 172 D89 -0.10863 0.10863 0.000001000.00000 173 D90 0.07404 -0.07404 0.000001000.00000 174 D91 0.08765 -0.08765 0.000001000.00000 175 D92 0.00825 -0.00825 0.000001000.00000 176 D93 0.19091 -0.19091 0.000001000.00000 177 D94 -0.11013 0.11013 0.000001000.00000 178 D95 -0.18953 0.18953 0.000001000.00000 179 D96 -0.00687 0.00687 0.000001000.00000 180 D97 -0.04124 0.04124 0.000001000.00000 181 D98 -0.04140 0.04140 0.000001000.00000 182 D99 -0.00649 0.00649 0.000001000.00000 183 D100 -0.00665 0.00665 0.000001000.00000 184 D101 -0.17928 0.17928 0.000001000.00000 185 D102 -0.17944 0.17944 0.000001000.00000 186 D103 0.00131 -0.00131 0.000001000.00000 187 D104 0.00145 -0.00145 0.000001000.00000 RFO step: Lambda0=1.940605522D-02 Lambda=-6.46291729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02542405 RMS(Int)= 0.00047178 Iteration 2 RMS(Cart)= 0.00035541 RMS(Int)= 0.00029333 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51843 0.03107 0.00000 -0.00614 -0.00609 2.51233 R2 2.78616 -0.04052 0.00000 0.00540 0.00513 2.79129 R3 2.05524 -0.00392 0.00000 -0.00034 -0.00034 2.05490 R4 2.05608 -0.00121 0.00000 -0.00066 -0.00066 2.05542 R5 2.84706 0.02619 0.00000 0.01605 0.01579 2.86285 R6 3.99890 0.13866 0.00000 0.11911 0.11930 4.11820 R7 2.51908 0.02886 0.00000 -0.00955 -0.00988 2.50920 R8 2.05611 -0.00119 0.00000 -0.00035 -0.00035 2.05576 R9 2.84983 -0.00342 0.00000 -0.00644 -0.00590 2.84393 R10 3.98049 0.14691 0.00000 0.18652 0.18635 4.16684 R11 2.05490 -0.00405 0.00000 -0.00014 -0.00014 2.05475 R12 2.07524 -0.02223 0.00000 0.00148 0.00147 2.07671 R13 2.07832 0.00451 0.00000 0.00118 0.00118 2.07950 R14 2.95271 -0.02481 0.00000 0.00767 0.00758 2.96029 R15 7.26111 0.04478 0.00000 -0.09423 -0.09404 7.16707 R16 2.07421 -0.00548 0.00000 0.01156 0.01180 2.08601 R17 2.07869 0.00454 0.00000 -0.00103 -0.00103 2.07766 R18 5.03868 0.06423 0.00000 -0.08309 -0.08310 4.95558 R19 5.28385 0.01491 0.00000 -0.11739 -0.11767 5.16618 R20 2.80910 -0.03206 0.00000 -0.00022 -0.00034 2.80876 R21 2.63576 0.00655 0.00000 -0.00271 -0.00269 2.63307 R22 2.26620 -0.00837 0.00000 0.00317 0.00328 2.26947 R23 2.49960 0.03895 0.00000 -0.01090 -0.01047 2.48913 R24 2.04260 -0.02604 0.00000 -0.00125 -0.00146 2.04114 R25 2.80795 0.00749 0.00000 -0.00100 -0.00102 2.80693 R26 2.04106 -0.03437 0.00000 0.00088 0.00088 2.04194 R27 2.63266 0.00581 0.00000 -0.00659 -0.00659 2.62607 R28 2.26440 0.01498 0.00000 0.00017 0.00017 2.26457 A1 2.12364 -0.00651 0.00000 0.00275 0.00271 2.12636 A2 2.10043 0.00521 0.00000 -0.00093 -0.00094 2.09950 A3 2.05908 0.00128 0.00000 -0.00189 -0.00189 2.05719 A4 2.10832 -0.00812 0.00000 0.00192 0.00152 2.10984 A5 2.13841 0.00827 0.00000 -0.00519 -0.00527 2.13313 A6 1.49422 0.02802 0.00000 -0.00321 -0.00345 1.49077 A7 2.03606 0.00076 0.00000 0.00224 0.00208 2.03814 A8 1.95565 -0.02825 0.00000 -0.02645 -0.02611 1.92954 A9 1.25240 0.02850 0.00000 -0.00550 -0.00555 1.24686 A10 2.10800 -0.00582 0.00000 0.00406 0.00399 2.11199 A11 2.13604 0.02190 0.00000 0.00201 0.00161 2.13765 A12 1.49546 0.02699 0.00000 -0.01406 -0.01423 1.48123 A13 2.03868 -0.01508 0.00000 -0.00723 -0.00750 2.03118 A14 1.94058 -0.02008 0.00000 -0.00065 -0.00063 1.93996 A15 1.26239 0.02593 0.00000 -0.01813 -0.01794 1.24444 A16 2.12472 -0.01025 0.00000 0.00104 0.00061 2.12533 A17 2.05805 0.00308 0.00000 -0.00051 -0.00030 2.05776 A18 2.10042 0.00717 0.00000 -0.00053 -0.00032 2.10010 A19 1.88892 0.00795 0.00000 -0.00769 -0.00764 1.88128 A20 1.88345 0.00069 0.00000 0.00148 0.00127 1.88472 A21 2.02190 -0.00680 0.00000 0.00069 0.00076 2.02266 A22 1.81908 -0.00421 0.00000 -0.00946 -0.00936 1.80972 A23 1.92964 -0.00445 0.00000 0.01326 0.01293 1.94258 A24 1.90943 0.00712 0.00000 0.00032 0.00061 1.91004 A25 1.47330 0.03847 0.00000 0.03088 0.03091 1.50421 A26 2.02086 -0.00488 0.00000 -0.00315 -0.00385 2.01701 A27 1.88372 0.00792 0.00000 -0.00433 -0.00406 1.87966 A28 1.88822 0.00695 0.00000 0.00322 0.00318 1.89140 A29 1.92827 -0.00597 0.00000 0.00937 0.00957 1.93784 A30 1.91156 -0.00815 0.00000 -0.00614 -0.00560 1.90596 A31 1.82010 0.00562 0.00000 0.00145 0.00122 1.82132 A32 1.33406 0.03507 0.00000 0.04214 0.04232 1.37638 A33 1.35880 0.03282 0.00000 0.03023 0.03020 1.38901 A34 1.87054 0.01630 0.00000 0.00359 0.00370 1.87424 A35 2.27504 -0.03002 0.00000 0.00152 0.00132 2.27637 A36 2.13742 0.01359 0.00000 -0.00502 -0.00495 2.13247 A37 1.41977 0.05130 0.00000 -0.02247 -0.02216 1.39761 A38 1.93526 -0.01761 0.00000 -0.00500 -0.00516 1.93010 A39 1.30660 -0.00162 0.00000 -0.00286 -0.00313 1.30347 A40 2.53208 0.02011 0.00000 -0.00141 -0.00227 2.52981 A41 0.78794 0.03577 0.00000 0.02212 0.02237 0.81031 A42 1.89251 -0.00791 0.00000 -0.00342 -0.00360 1.88891 A43 2.14767 0.00144 0.00000 -0.00230 -0.00278 2.14489 A44 2.23877 0.00965 0.00000 0.00272 0.00285 2.24162 A45 1.95925 -0.03311 0.00000 -0.02032 -0.02008 1.93917 A46 1.41643 0.05946 0.00000 0.00563 0.00531 1.42175 A47 1.35367 -0.00488 0.00000 -0.03372 -0.03304 1.32063 A48 1.89383 -0.00111 0.00000 0.00255 0.00260 1.89643 A49 2.23169 0.00350 0.00000 0.02264 0.02153 2.25321 A50 2.15757 -0.00206 0.00000 -0.02586 -0.02592 2.13165 A51 1.87114 -0.00503 0.00000 0.00143 0.00139 1.87253 A52 2.27340 0.00896 0.00000 -0.00147 -0.00147 2.27193 A53 2.13863 -0.00390 0.00000 0.00000 0.00001 2.13864 A54 1.89635 -0.00207 0.00000 -0.00403 -0.00403 1.89232 A55 0.90304 0.02848 0.00000 0.02320 0.02347 0.92651 D1 3.13886 0.00058 0.00000 -0.00585 -0.00590 3.13296 D2 0.02866 -0.03509 0.00000 0.03416 0.03409 0.06274 D3 1.16460 0.01797 0.00000 0.02692 0.02666 1.19127 D4 0.00487 0.00356 0.00000 0.00512 0.00515 0.01001 D5 -3.10534 -0.03210 0.00000 0.04514 0.04513 -3.06021 D6 -1.96939 0.02095 0.00000 0.03789 0.03771 -1.93168 D7 -0.00103 0.00312 0.00000 0.01730 0.01721 0.01618 D8 3.14127 0.00445 0.00000 0.01663 0.01667 -3.12524 D9 3.13313 0.00022 0.00000 0.00658 0.00643 3.13956 D10 -0.00775 0.00155 0.00000 0.00591 0.00589 -0.00186 D11 -0.02111 0.02871 0.00000 -0.05068 -0.05047 -0.07158 D12 2.14984 0.02366 0.00000 -0.04403 -0.04385 2.10599 D13 -2.17356 0.03740 0.00000 -0.04290 -0.04288 -2.21644 D14 -3.13253 -0.00542 0.00000 -0.01221 -0.01204 3.13862 D15 -0.96159 -0.01046 0.00000 -0.00557 -0.00542 -0.96700 D16 0.99820 0.00328 0.00000 -0.00444 -0.00445 0.99375 D17 -1.28124 -0.02549 0.00000 -0.04507 -0.04459 -1.32583 D18 0.88971 -0.03053 0.00000 -0.03843 -0.03797 0.85173 D19 2.84949 -0.01679 0.00000 -0.03729 -0.03700 2.81249 D20 -0.98677 -0.00957 0.00000 -0.02608 -0.02611 -1.01287 D21 0.87142 0.01323 0.00000 -0.02034 -0.02053 0.85090 D22 3.09593 -0.01084 0.00000 -0.03838 -0.03881 3.05712 D23 -3.10788 -0.00823 0.00000 -0.02261 -0.02252 -3.13040 D24 -1.24969 0.01457 0.00000 -0.01687 -0.01694 -1.26664 D25 0.97481 -0.00950 0.00000 -0.03491 -0.03522 0.93959 D26 1.21884 -0.02312 0.00000 -0.02846 -0.02843 1.19041 D27 3.07703 -0.00032 0.00000 -0.02273 -0.02285 3.05418 D28 -0.98165 -0.02438 0.00000 -0.04077 -0.04113 -1.02278 D29 -3.14058 -0.00250 0.00000 -0.00565 -0.00540 3.13721 D30 0.00029 -0.00386 0.00000 -0.00496 -0.00485 -0.00456 D31 -0.03317 0.03328 0.00000 -0.04782 -0.04777 -0.08094 D32 3.10770 0.03193 0.00000 -0.04714 -0.04722 3.06048 D33 -1.18333 -0.01050 0.00000 -0.01437 -0.01424 -1.19756 D34 1.95754 -0.01186 0.00000 -0.01368 -0.01369 1.94386 D35 -2.14042 -0.03132 0.00000 0.01484 0.01505 -2.12537 D36 2.18394 -0.03062 0.00000 0.02880 0.02893 2.21287 D37 0.03733 -0.03576 0.00000 0.02673 0.02659 0.06392 D38 0.96826 0.00326 0.00000 -0.02556 -0.02528 0.94299 D39 -0.99056 0.00396 0.00000 -0.01160 -0.01140 -1.00196 D40 -3.13717 -0.00118 0.00000 -0.01367 -0.01374 3.13228 D41 -0.86971 0.01187 0.00000 -0.01829 -0.01839 -0.88810 D42 -2.82853 0.01256 0.00000 -0.00433 -0.00452 -2.83305 D43 1.30804 0.00743 0.00000 -0.00640 -0.00685 1.30119 D44 -0.83752 -0.01639 0.00000 -0.00704 -0.00716 -0.84468 D45 1.02152 -0.00596 0.00000 -0.01839 -0.01839 1.00313 D46 -3.06776 0.00498 0.00000 -0.01597 -0.01586 -3.08362 D47 1.28146 -0.01465 0.00000 -0.00848 -0.00867 1.27279 D48 3.14050 -0.00422 0.00000 -0.01983 -0.01990 3.12060 D49 -0.94878 0.00672 0.00000 -0.01742 -0.01737 -0.96615 D50 -3.03663 -0.01992 0.00000 -0.02143 -0.02182 -3.05845 D51 -1.17760 -0.00949 0.00000 -0.03279 -0.03305 -1.21065 D52 1.01631 0.00145 0.00000 -0.03037 -0.03052 0.98579 D53 0.31607 0.00849 0.00000 0.02034 0.02090 0.33697 D54 2.31763 0.01068 0.00000 0.01418 0.01471 2.33234 D55 -1.91551 0.01455 0.00000 0.01569 0.01637 -1.89914 D56 -0.01053 0.00579 0.00000 0.02067 0.02072 0.01019 D57 -2.15822 0.00374 0.00000 0.02120 0.02129 -2.13693 D58 2.12964 0.00494 0.00000 0.01773 0.01769 2.14733 D59 2.14610 0.00761 0.00000 0.02179 0.02174 2.16784 D60 -0.00159 0.00556 0.00000 0.02233 0.02231 0.02072 D61 -1.99692 0.00676 0.00000 0.01886 0.01872 -1.97820 D62 -2.14343 0.00413 0.00000 0.01795 0.01800 -2.12543 D63 1.99207 0.00208 0.00000 0.01849 0.01857 2.01064 D64 -0.00326 0.00328 0.00000 0.01501 0.01498 0.01172 D65 1.28323 0.00064 0.00000 -0.01477 -0.01516 1.26807 D66 -1.39475 0.02119 0.00000 -0.00391 -0.00412 -1.39887 D67 -1.79985 0.03156 0.00000 -0.00984 -0.01017 -1.81003 D68 0.83077 0.01652 0.00000 -0.00452 -0.00532 0.82545 D69 0.42566 0.02689 0.00000 -0.01045 -0.01137 0.41429 D70 2.88321 0.00722 0.00000 -0.00639 -0.00656 2.87665 D71 2.47811 0.01759 0.00000 -0.01232 -0.01261 2.46550 D72 0.98344 -0.00495 0.00000 -0.03709 -0.03739 0.94604 D73 1.85208 0.01745 0.00000 0.01612 0.01579 1.86787 D74 1.93045 -0.00951 0.00000 -0.02046 -0.02049 1.90996 D75 0.63115 0.02938 0.00000 0.03716 0.03734 0.66850 D76 0.02406 -0.00667 0.00000 -0.00860 -0.00874 0.01532 D77 3.07422 0.02799 0.00000 -0.04067 -0.04073 3.03349 D78 -1.23187 -0.01609 0.00000 -0.01559 -0.01549 -1.24735 D79 -2.53116 0.02279 0.00000 0.04203 0.04234 -2.48882 D80 -3.13825 -0.01326 0.00000 -0.00373 -0.00374 3.14119 D81 -0.08809 0.02140 0.00000 -0.03580 -0.03574 -0.12383 D82 -0.01026 0.00461 0.00000 0.01048 0.01064 0.00038 D83 -3.13313 0.01119 0.00000 0.00600 0.00607 -3.12706 D84 0.29077 0.00949 0.00000 0.03405 0.03413 0.32490 D85 -2.87429 0.00195 0.00000 0.03967 0.03987 -2.83443 D86 -0.02267 0.01292 0.00000 0.03213 0.03147 0.00879 D87 -1.55528 -0.04305 0.00000 0.03127 0.03095 -1.52432 D88 1.57148 -0.01817 0.00000 -0.01927 -0.02016 1.55133 D89 -2.68989 -0.00077 0.00000 0.02717 0.02725 -2.66264 D90 0.43687 0.02412 0.00000 -0.02337 -0.02386 0.41301 D91 1.50553 0.06170 0.00000 0.00421 0.00389 1.50942 D92 -0.02707 0.00572 0.00000 0.00334 0.00338 -0.02369 D93 3.09969 0.03061 0.00000 -0.04719 -0.04773 3.05196 D94 -1.53843 0.02533 0.00000 0.03882 0.03862 -1.49981 D95 -3.07103 -0.03065 0.00000 0.03795 0.03811 -3.03293 D96 0.05573 -0.00576 0.00000 -0.01258 -0.01300 0.04272 D97 -1.90953 0.01420 0.00000 0.02302 0.02292 -1.88660 D98 1.22792 0.02306 0.00000 0.01329 0.01343 1.24135 D99 0.02112 -0.00291 0.00000 0.00316 0.00322 0.02434 D100 -3.12462 0.00594 0.00000 -0.00657 -0.00627 -3.13088 D101 -3.10641 -0.02656 0.00000 0.05058 0.04959 -3.05682 D102 0.03104 -0.01771 0.00000 0.04085 0.04010 0.07113 D103 -0.00544 -0.00159 0.00000 -0.00855 -0.00867 -0.01411 D104 3.13991 -0.00964 0.00000 0.00027 -0.00006 3.13984 Item Value Threshold Converged? Maximum Force 0.146913 0.000450 NO RMS Force 0.024680 0.000300 NO Maximum Displacement 0.097321 0.001800 NO RMS Displacement 0.025420 0.001200 NO Predicted change in Energy=-2.901445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467054 3.619052 -0.896251 2 6 0 -0.386694 3.332279 -1.616024 3 6 0 -0.218214 3.984180 1.181579 4 6 0 -1.381139 3.944567 0.541959 5 1 0 -2.452492 3.602616 -1.355699 6 1 0 -0.468622 3.086919 -2.672497 7 1 0 -0.168998 4.229335 2.240315 8 1 0 -2.306902 4.153978 1.072425 9 6 0 1.080096 3.604067 0.522214 10 1 0 1.524709 2.784482 1.103833 11 1 0 1.787691 4.435377 0.660676 12 6 0 0.993951 3.240743 -0.999153 13 1 0 1.377996 2.222781 -1.185687 14 1 0 1.670934 3.895635 -1.566252 15 6 0 -1.574440 1.970599 1.400262 16 6 0 -0.196834 1.801636 0.868437 17 6 0 -0.282622 1.516983 -0.414764 18 6 0 -1.717790 1.450041 -0.791735 19 8 0 -2.458012 1.745329 0.346692 20 1 0 0.687198 2.014933 1.451242 21 1 0 0.508537 1.402391 -1.141759 22 8 0 -1.954546 2.232552 2.508950 23 8 0 -2.229050 1.210717 -1.848809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329470 0.000000 3 C 2.451591 2.877489 0.000000 4 C 1.477088 2.453713 1.327809 0.000000 5 H 1.087406 2.099613 3.402259 2.205863 0.000000 6 H 2.105963 1.087680 3.965057 3.449778 2.436317 7 H 3.448977 3.965281 1.087863 2.105895 4.305629 8 H 2.206168 3.404430 2.098420 1.087329 2.494190 9 C 2.915517 2.607183 1.504944 2.484755 4.000717 10 H 3.694251 3.369149 2.117333 3.178907 4.747291 11 H 3.699158 3.335886 2.120984 3.208812 4.768481 12 C 2.492037 1.514955 2.603389 2.917438 3.483683 13 H 3.182397 2.128451 3.354751 3.682679 4.074983 14 H 3.220616 2.133935 3.335760 3.709730 4.139183 15 C 2.828940 3.516091 2.437556 2.161157 3.321111 16 C 2.833828 2.924289 2.204997 2.470085 3.643941 17 C 2.460366 2.179257 2.939306 2.831117 3.153341 18 C 2.185955 2.448284 3.544652 2.848637 2.343378 19 O 2.457182 3.265123 3.275086 2.456508 2.519461 20 H 3.567173 3.506675 2.184130 2.971246 4.500812 21 H 2.979398 2.179641 3.548478 3.587260 3.695193 22 O 3.708831 4.547854 2.800887 2.669990 4.130440 23 O 2.699644 2.819484 4.573708 3.729431 2.452400 6 7 8 9 10 6 H 0.000000 7 H 5.052782 0.000000 8 H 4.306080 2.437269 0.000000 9 C 3.587777 2.214287 3.475182 0.000000 10 H 4.280830 2.499567 4.069122 1.098946 0.000000 11 H 4.244918 2.523162 4.124853 1.100426 1.729452 12 C 2.227747 3.581050 4.002632 1.566519 2.216400 13 H 2.523357 4.261096 4.733609 2.216668 2.361977 14 H 2.540767 4.241068 4.780433 2.189929 2.895755 15 C 4.365360 2.789775 2.326182 3.238170 3.217918 16 C 3.776776 2.788646 3.166625 2.235884 1.996273 17 C 2.756203 3.797263 3.641865 2.662865 2.679391 18 C 2.788737 4.395061 3.336678 3.767553 3.985939 19 O 3.856558 3.872425 2.520141 4.000490 4.185112 20 H 4.414782 2.501857 3.699142 1.882236 1.189253 21 H 2.477021 4.459718 4.516695 2.818308 2.825856 22 O 5.457591 2.692116 2.424796 3.877787 3.792650 23 O 2.701426 5.484232 4.147583 4.722321 5.028472 11 12 13 14 15 11 H 0.000000 12 C 2.193674 0.000000 13 H 2.910753 1.103871 0.000000 14 H 2.294376 1.099450 1.740426 0.000000 15 C 4.233915 3.737257 3.932887 4.799836 0.000000 16 C 3.304254 2.641381 2.622380 3.714983 1.486332 17 C 3.736280 2.223173 1.962173 3.286380 2.273517 18 C 4.828056 3.256252 3.214999 4.250207 2.257517 19 O 5.035964 3.995449 4.158257 5.033028 1.393361 20 H 2.773920 2.757018 2.733825 3.689180 2.262646 21 H 3.752867 1.906699 1.196214 2.783456 3.335195 22 O 4.719417 4.692214 4.975567 5.702388 1.200953 23 O 5.729760 3.902647 3.804573 4.743258 3.400352 16 17 18 19 20 16 C 0.000000 17 C 1.317191 0.000000 18 C 2.278838 1.485361 0.000000 19 O 2.321274 2.316091 1.389655 0.000000 20 H 1.080125 2.161130 3.336768 3.344407 0.000000 21 H 2.167448 1.080548 2.254178 3.336691 2.670352 22 O 2.442647 3.443178 3.400426 2.272932 2.853930 23 O 3.444200 2.436979 1.198360 2.271224 4.476784 21 22 23 21 H 0.000000 22 O 4.481475 0.000000 23 O 2.833909 4.484368 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.124496 0.742660 1.320248 2 6 0 0.929811 1.528845 0.612525 3 6 0 1.211122 -1.334846 0.603653 4 6 0 0.263336 -0.727839 1.308154 5 1 0 -0.675641 1.172771 1.917941 6 1 0 0.808677 2.609668 0.626520 7 1 0 1.304552 -2.418685 0.606940 8 1 0 -0.439816 -1.310171 1.898705 9 6 0 2.144161 -0.586067 -0.309377 10 1 0 2.030264 -1.001905 -1.320212 11 1 0 3.175707 -0.851729 -0.033196 12 6 0 1.991012 0.972939 -0.314786 13 1 0 1.777415 1.346472 -1.331340 14 1 0 2.955086 1.431932 -0.052718 15 6 0 -1.029591 -1.227473 -0.349950 16 6 0 0.074272 -0.639582 -1.153103 17 6 0 -0.054139 0.671174 -1.132583 18 6 0 -1.264792 1.017753 -0.344865 19 8 0 -1.812093 -0.173267 0.116735 20 1 0 0.886356 -1.228488 -1.553576 21 1 0 0.602264 1.426674 -1.539940 22 8 0 -1.290764 -2.374252 -0.107101 23 8 0 -1.742518 2.087278 -0.091963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395843 1.1889714 0.8078599 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 872.5909175689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997856 0.000086 -0.008566 -0.064880 Ang= 7.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.463486218 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D+02 5.64D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D+01 6.96D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D-01 8.68D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-03 5.35D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-06 2.35D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.50D-09 7.92D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-12 1.43D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 420 with 72 vectors. Isotropic polarizability for W= 0.000000 100.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.022649097 0.069150937 0.021624220 2 6 0.029159884 0.011199308 -0.006019386 3 6 0.027922163 0.013133947 0.000596798 4 6 -0.028507331 0.054819868 -0.048612346 5 1 0.003003030 0.006189758 0.001644922 6 1 -0.000610094 -0.002574461 0.001531918 7 1 -0.001444039 -0.003111914 -0.000081795 8 1 0.002676106 0.005038457 -0.004765244 9 6 0.043581008 0.049536419 -0.012193507 10 1 0.029522750 0.037212273 -0.017411521 11 1 -0.000532811 0.006294713 -0.005704947 12 6 0.041967675 0.045293660 -0.015547912 13 1 0.030941757 0.044414747 -0.002650567 14 1 -0.000018388 0.007752107 0.001724234 15 6 0.008698363 -0.038415800 0.018663769 16 6 -0.031291922 -0.059372775 0.054297833 17 6 -0.037636215 -0.081257347 -0.021467145 18 6 0.008903927 -0.038046859 0.002286898 19 8 -0.009286455 -0.010594504 0.003458280 20 1 -0.038237718 -0.048018164 0.012353513 21 1 -0.038189312 -0.045927546 0.013214722 22 8 -0.007665102 -0.009470958 0.010785125 23 8 -0.010308177 -0.013245866 -0.007727862 ------------------------------------------------------------------- Cartesian Forces: Max 0.081257347 RMS 0.028505495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132010126 RMS 0.022471595 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01068 0.00091 0.00531 0.00723 0.00882 Eigenvalues --- 0.00992 0.01327 0.01474 0.01550 0.01594 Eigenvalues --- 0.01652 0.02031 0.02137 0.02438 0.02604 Eigenvalues --- 0.02866 0.03224 0.03405 0.03668 0.03918 Eigenvalues --- 0.03953 0.04254 0.04573 0.04964 0.05334 Eigenvalues --- 0.05952 0.06862 0.07221 0.08529 0.09574 Eigenvalues --- 0.10461 0.10927 0.12369 0.12457 0.13072 Eigenvalues --- 0.15043 0.16304 0.17873 0.19705 0.22539 Eigenvalues --- 0.24278 0.24671 0.25143 0.25721 0.26260 Eigenvalues --- 0.27556 0.28944 0.31003 0.32185 0.32439 Eigenvalues --- 0.32735 0.35774 0.35904 0.35981 0.36029 Eigenvalues --- 0.36420 0.38974 0.41539 0.50231 0.56353 Eigenvalues --- 0.57117 0.82164 0.931521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R18 R15 R6 D28 1 0.50156 0.34376 0.21987 0.18390 0.16826 D41 D22 D25 D65 D52 1 0.14976 0.14797 0.14315 0.13645 0.13038 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04402 -0.04402 -0.00331 0.00992 2 R2 -0.05903 0.05903 0.00372 0.00091 3 R3 -0.00035 0.00035 -0.00211 0.00531 4 R4 0.00143 -0.00143 0.00178 0.00723 5 R5 -0.00855 0.00855 -0.00290 0.00882 6 R6 -0.36146 0.36146 0.00063 -0.01068 7 R7 0.04337 -0.04337 0.00114 0.01327 8 R8 0.00138 -0.00138 0.00212 0.01474 9 R9 -0.00576 0.00576 -0.00228 0.01550 10 R10 -0.38693 0.38693 0.00170 0.01594 11 R11 -0.00033 0.00033 0.00345 0.01652 12 R12 -0.00787 0.00787 0.00171 0.02031 13 R13 -0.00179 0.00179 0.00161 0.02137 14 R14 -0.01990 0.01990 0.00009 0.02438 15 R15 0.22192 -0.22192 -0.00093 0.02604 16 R16 -0.02046 0.02046 0.00090 0.02866 17 R17 -0.00154 0.00154 -0.00260 0.03224 18 R18 0.10188 -0.10188 -0.00198 0.03405 19 R19 0.09253 -0.09253 0.00149 0.03668 20 R20 -0.01108 0.01108 -0.00027 0.03918 21 R21 0.01281 -0.01281 -0.00143 0.03953 22 R22 -0.00706 0.00706 0.00000 0.04254 23 R23 0.06776 -0.06776 -0.00693 0.04573 24 R24 -0.00840 0.00840 -0.00243 0.04964 25 R25 0.00450 -0.00450 -0.00960 0.05334 26 R26 0.00444 -0.00444 0.00338 0.05952 27 R27 0.01331 -0.01331 0.00001 0.06862 28 R28 -0.00020 0.00020 0.00445 0.07221 29 A1 -0.00717 0.00717 0.00966 0.08529 30 A2 -0.00323 0.00323 0.00985 0.09574 31 A3 0.01034 -0.01034 0.00684 0.10461 32 A4 -0.01379 0.01379 0.00080 0.10927 33 A5 0.01915 -0.01915 -0.00262 0.12369 34 A6 0.04700 -0.04700 0.00427 0.12457 35 A7 0.00402 -0.00402 0.00627 0.13072 36 A8 0.01810 -0.01810 0.01773 0.15043 37 A9 0.06958 -0.06958 -0.00253 0.16304 38 A10 -0.01426 0.01426 0.00931 0.17873 39 A11 0.02245 -0.02245 0.03259 0.19705 40 A12 0.04852 -0.04852 -0.01387 0.22539 41 A13 0.00169 -0.00169 0.00753 0.24278 42 A14 0.01114 -0.01114 0.00108 0.24671 43 A15 0.07311 -0.07311 0.01156 0.25143 44 A16 -0.00773 0.00773 -0.01019 0.25721 45 A17 0.01071 -0.01071 0.02896 0.26260 46 A18 -0.00298 0.00298 0.01624 0.27556 47 A19 -0.00535 0.00535 -0.00408 0.28944 48 A20 0.00088 -0.00088 -0.01159 0.31003 49 A21 -0.00663 0.00663 -0.00887 0.32185 50 A22 0.01406 -0.01406 -0.01059 0.32439 51 A23 -0.00636 0.00636 0.00735 0.32735 52 A24 0.00585 -0.00585 0.01792 0.35774 53 A25 -0.04964 0.04964 -0.01137 0.35904 54 A26 -0.00064 0.00064 -0.00313 0.35981 55 A27 -0.01501 0.01501 0.00131 0.36029 56 A28 -0.00113 0.00113 -0.03657 0.36420 57 A29 -0.00118 0.00118 -0.01684 0.38974 58 A30 0.00464 -0.00464 0.11957 0.41539 59 A31 0.01487 -0.01487 0.05226 0.50231 60 A32 -0.07429 0.07429 0.01530 0.56353 61 A33 -0.02409 0.02409 0.00495 0.57117 62 A34 -0.00087 0.00087 -0.00642 0.82164 63 A35 -0.00735 0.00735 0.01350 0.93152 64 A36 0.00831 -0.00831 0.000001000.00000 65 A37 0.07357 -0.07357 0.000001000.00000 66 A38 0.02403 -0.02403 0.000001000.00000 67 A39 0.06558 -0.06558 0.000001000.00000 68 A40 0.07255 -0.07255 0.000001000.00000 69 A41 0.00898 -0.00898 0.000001000.00000 70 A42 -0.00236 0.00236 0.000001000.00000 71 A43 0.03035 -0.03035 0.000001000.00000 72 A44 -0.00570 0.00570 0.000001000.00000 73 A45 0.01575 -0.01575 0.000001000.00000 74 A46 0.06341 -0.06341 0.000001000.00000 75 A47 0.07399 -0.07399 0.000001000.00000 76 A48 -0.00551 0.00551 0.000001000.00000 77 A49 -0.01233 0.01233 0.000001000.00000 78 A50 0.02816 -0.02816 0.000001000.00000 79 A51 -0.00620 0.00620 0.000001000.00000 80 A52 0.00245 -0.00245 0.000001000.00000 81 A53 0.00375 -0.00375 0.000001000.00000 82 A54 0.01513 -0.01513 0.000001000.00000 83 A55 -0.00415 0.00415 0.000001000.00000 84 D1 -0.00662 0.00662 0.000001000.00000 85 D2 -0.16823 0.16823 0.000001000.00000 86 D3 -0.05455 0.05455 0.000001000.00000 87 D4 -0.00284 0.00284 0.000001000.00000 88 D5 -0.16446 0.16446 0.000001000.00000 89 D6 -0.05078 0.05078 0.000001000.00000 90 D7 -0.00214 0.00214 0.000001000.00000 91 D8 0.00489 -0.00489 0.000001000.00000 92 D9 -0.00596 0.00596 0.000001000.00000 93 D10 0.00107 -0.00107 0.000001000.00000 94 D11 0.16084 -0.16084 0.000001000.00000 95 D12 0.14675 -0.14675 0.000001000.00000 96 D13 0.15608 -0.15608 0.000001000.00000 97 D14 0.00622 -0.00622 0.000001000.00000 98 D15 -0.00786 0.00786 0.000001000.00000 99 D16 0.00147 -0.00147 0.000001000.00000 100 D17 0.05631 -0.05631 0.000001000.00000 101 D18 0.04222 -0.04222 0.000001000.00000 102 D19 0.05155 -0.05155 0.000001000.00000 103 D20 0.01953 -0.01953 0.000001000.00000 104 D21 0.03568 -0.03568 0.000001000.00000 105 D22 0.01171 -0.01171 0.000001000.00000 106 D23 0.01361 -0.01361 0.000001000.00000 107 D24 0.02976 -0.02976 0.000001000.00000 108 D25 0.00579 -0.00579 0.000001000.00000 109 D26 -0.00558 0.00558 0.000001000.00000 110 D27 0.01057 -0.01057 0.000001000.00000 111 D28 -0.01340 0.01340 0.000001000.00000 112 D29 0.01005 -0.01005 0.000001000.00000 113 D30 0.00285 -0.00285 0.000001000.00000 114 D31 0.16976 -0.16976 0.000001000.00000 115 D32 0.16256 -0.16256 0.000001000.00000 116 D33 0.05077 -0.05077 0.000001000.00000 117 D34 0.04357 -0.04357 0.000001000.00000 118 D35 -0.13970 0.13970 0.000001000.00000 119 D36 -0.15378 0.15378 0.000001000.00000 120 D37 -0.15750 0.15750 0.000001000.00000 121 D38 0.01238 -0.01238 0.000001000.00000 122 D39 -0.00170 0.00170 0.000001000.00000 123 D40 -0.00542 0.00542 0.000001000.00000 124 D41 -0.03086 0.03086 0.000001000.00000 125 D42 -0.04494 0.04494 0.000001000.00000 126 D43 -0.04866 0.04866 0.000001000.00000 127 D44 -0.02866 0.02866 0.000001000.00000 128 D45 -0.00792 0.00792 0.000001000.00000 129 D46 0.00179 -0.00179 0.000001000.00000 130 D47 -0.02329 0.02329 0.000001000.00000 131 D48 -0.00255 0.00255 0.000001000.00000 132 D49 0.00716 -0.00716 0.000001000.00000 133 D50 -0.00322 0.00322 0.000001000.00000 134 D51 0.01751 -0.01751 0.000001000.00000 135 D52 0.02723 -0.02723 0.000001000.00000 136 D53 -0.03370 0.03370 0.000001000.00000 137 D54 -0.02842 0.02842 0.000001000.00000 138 D55 -0.01662 0.01662 0.000001000.00000 139 D56 -0.00314 0.00314 0.000001000.00000 140 D57 0.01857 -0.01857 0.000001000.00000 141 D58 -0.00143 0.00143 0.000001000.00000 142 D59 -0.02104 0.02104 0.000001000.00000 143 D60 0.00067 -0.00067 0.000001000.00000 144 D61 -0.01933 0.01933 0.000001000.00000 145 D62 -0.00416 0.00416 0.000001000.00000 146 D63 0.01755 -0.01755 0.000001000.00000 147 D64 -0.00246 0.00246 0.000001000.00000 148 D65 -0.02917 0.02917 0.000001000.00000 149 D66 0.04896 -0.04896 0.000001000.00000 150 D67 0.05619 -0.05619 0.000001000.00000 151 D68 0.03638 -0.03638 0.000001000.00000 152 D69 0.04362 -0.04362 0.000001000.00000 153 D70 0.04970 -0.04970 0.000001000.00000 154 D71 0.05694 -0.05694 0.000001000.00000 155 D72 0.09166 -0.09166 0.000001000.00000 156 D73 -0.05763 0.05763 0.000001000.00000 157 D74 0.04103 -0.04103 0.000001000.00000 158 D75 -0.08646 0.08646 0.000001000.00000 159 D76 -0.00575 0.00575 0.000001000.00000 160 D77 0.16948 -0.16948 0.000001000.00000 161 D78 0.04807 -0.04807 0.000001000.00000 162 D79 -0.07942 0.07942 0.000001000.00000 163 D80 0.00129 -0.00129 0.000001000.00000 164 D81 0.17652 -0.17652 0.000001000.00000 165 D82 0.00120 -0.00120 0.000001000.00000 166 D83 -0.00497 0.00497 0.000001000.00000 167 D84 -0.07866 0.07866 0.000001000.00000 168 D85 -0.07082 0.07082 0.000001000.00000 169 D86 -0.00672 0.00672 0.000001000.00000 170 D87 -0.08075 0.08075 0.000001000.00000 171 D88 0.10048 -0.10048 0.000001000.00000 172 D89 -0.11211 0.11211 0.000001000.00000 173 D90 0.06911 -0.06911 0.000001000.00000 174 D91 0.08144 -0.08144 0.000001000.00000 175 D92 0.00742 -0.00742 0.000001000.00000 176 D93 0.18864 -0.18864 0.000001000.00000 177 D94 -0.10983 0.10983 0.000001000.00000 178 D95 -0.18385 0.18385 0.000001000.00000 179 D96 -0.00262 0.00262 0.000001000.00000 180 D97 -0.04318 0.04318 0.000001000.00000 181 D98 -0.04310 0.04310 0.000001000.00000 182 D99 -0.00699 0.00699 0.000001000.00000 183 D100 -0.00691 0.00691 0.000001000.00000 184 D101 -0.17134 0.17134 0.000001000.00000 185 D102 -0.17126 0.17126 0.000001000.00000 186 D103 0.00289 -0.00289 0.000001000.00000 187 D104 0.00282 -0.00282 0.000001000.00000 RFO step: Lambda0=1.092339967D-02 Lambda=-5.74826847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.131 Iteration 1 RMS(Cart)= 0.02081487 RMS(Int)= 0.00068748 Iteration 2 RMS(Cart)= 0.00049342 RMS(Int)= 0.00046532 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00046532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51233 0.02832 0.00000 -0.01715 -0.01721 2.49512 R2 2.79129 -0.03555 0.00000 0.02218 0.02210 2.81340 R3 2.05490 -0.00351 0.00000 0.00005 0.00005 2.05495 R4 2.05542 -0.00086 0.00000 -0.00062 -0.00062 2.05479 R5 2.86285 0.02097 0.00000 -0.00037 -0.00013 2.86272 R6 4.11820 0.12450 0.00000 0.19619 0.19639 4.31459 R7 2.50920 0.02560 0.00000 -0.01592 -0.01594 2.49325 R8 2.05576 -0.00085 0.00000 -0.00069 -0.00069 2.05507 R9 2.84393 -0.00572 0.00000 0.00451 0.00446 2.84839 R10 4.16684 0.13201 0.00000 0.18507 0.18552 4.35236 R11 2.05475 -0.00363 0.00000 -0.00004 -0.00004 2.05472 R12 2.07671 -0.02225 0.00000 0.00093 0.00115 2.07786 R13 2.07950 0.00370 0.00000 0.00029 0.00029 2.07980 R14 2.96029 -0.02213 0.00000 0.00534 0.00480 2.96509 R15 7.16707 0.04225 0.00000 -0.06317 -0.06378 7.10330 R16 2.08601 -0.00681 0.00000 0.00608 0.00564 2.09165 R17 2.07766 0.00372 0.00000 0.00076 0.00076 2.07842 R18 4.95558 0.06052 0.00000 0.00000 0.00127 4.95685 R19 5.16618 0.01292 0.00000 0.01357 0.01230 5.17848 R20 2.80876 -0.03088 0.00000 0.00245 0.00298 2.81174 R21 2.63307 0.00837 0.00000 -0.00604 -0.00614 2.62693 R22 2.26947 -0.00959 0.00000 0.00249 0.00265 2.27212 R23 2.48913 0.04002 0.00000 -0.02736 -0.02712 2.46201 R24 2.04114 -0.02516 0.00000 0.00304 0.00366 2.04480 R25 2.80693 0.00618 0.00000 -0.00384 -0.00374 2.80319 R26 2.04194 -0.03198 0.00000 -0.00373 -0.00373 2.03821 R27 2.62607 0.00739 0.00000 -0.00331 -0.00331 2.62276 R28 2.26457 0.01386 0.00000 0.00026 0.00026 2.26483 A1 2.12636 -0.00566 0.00000 0.00283 0.00230 2.12866 A2 2.09950 0.00463 0.00000 0.00124 0.00151 2.10100 A3 2.05719 0.00099 0.00000 -0.00404 -0.00378 2.05341 A4 2.10984 -0.00812 0.00000 0.00582 0.00552 2.11536 A5 2.13313 0.00843 0.00000 -0.00756 -0.00865 2.12448 A6 1.49077 0.02402 0.00000 -0.01976 -0.02029 1.47047 A7 2.03814 0.00157 0.00000 -0.00207 -0.00243 2.03571 A8 1.92954 -0.02504 0.00000 -0.00797 -0.00796 1.92158 A9 1.24686 0.02727 0.00000 -0.02678 -0.02645 1.22041 A10 2.11199 -0.00555 0.00000 0.00588 0.00555 2.11754 A11 2.13765 0.02123 0.00000 -0.01075 -0.01156 2.12609 A12 1.48123 0.02296 0.00000 -0.01698 -0.01758 1.46365 A13 2.03118 -0.01367 0.00000 0.00092 0.00041 2.03159 A14 1.93996 -0.01691 0.00000 -0.01213 -0.01191 1.92805 A15 1.24444 0.02392 0.00000 -0.02517 -0.02490 1.21955 A16 2.12533 -0.01042 0.00000 0.00349 0.00301 2.12834 A17 2.05776 0.00326 0.00000 -0.00460 -0.00436 2.05340 A18 2.10010 0.00716 0.00000 0.00110 0.00135 2.10144 A19 1.88128 0.00666 0.00000 0.00484 0.00530 1.88658 A20 1.88472 0.00019 0.00000 0.00002 0.00022 1.88494 A21 2.02266 -0.00546 0.00000 0.00275 0.00216 2.02482 A22 1.80972 -0.00343 0.00000 -0.00333 -0.00357 1.80615 A23 1.94258 -0.00456 0.00000 -0.00305 -0.00300 1.93958 A24 1.91004 0.00686 0.00000 -0.00180 -0.00166 1.90838 A25 1.50421 0.03535 0.00000 0.02311 0.02279 1.52700 A26 2.01701 -0.00465 0.00000 0.00158 0.00142 2.01843 A27 1.87966 0.00533 0.00000 0.00728 0.00795 1.88761 A28 1.89140 0.00647 0.00000 0.00089 0.00095 1.89235 A29 1.93784 -0.00384 0.00000 -0.00289 -0.00339 1.93445 A30 1.90596 -0.00749 0.00000 -0.00123 -0.00117 1.90479 A31 1.82132 0.00558 0.00000 -0.00636 -0.00651 1.81481 A32 1.37638 0.03252 0.00000 0.03521 0.03542 1.41180 A33 1.38901 0.03118 0.00000 0.01282 0.01326 1.40227 A34 1.87424 0.01488 0.00000 0.00051 0.00025 1.87449 A35 2.27637 -0.02863 0.00000 0.00075 0.00128 2.27765 A36 2.13247 0.01367 0.00000 -0.00132 -0.00160 2.13087 A37 1.39761 0.04635 0.00000 -0.02493 -0.02567 1.37194 A38 1.93010 -0.01453 0.00000 -0.01434 -0.01407 1.91603 A39 1.30347 -0.00157 0.00000 -0.03144 -0.03161 1.27186 A40 2.52981 0.01753 0.00000 -0.04040 -0.04145 2.48836 A41 0.81031 0.03364 0.00000 -0.00586 -0.00520 0.80511 A42 1.88891 -0.00778 0.00000 0.00129 0.00152 1.89044 A43 2.14489 0.00308 0.00000 -0.01543 -0.01770 2.12719 A44 2.24162 0.00869 0.00000 0.00454 0.00358 2.24520 A45 1.93917 -0.03022 0.00000 -0.00887 -0.00878 1.93039 A46 1.42175 0.05376 0.00000 -0.02889 -0.02877 1.39298 A47 1.32063 -0.00306 0.00000 -0.02467 -0.02482 1.29581 A48 1.89643 -0.00004 0.00000 0.00260 0.00223 1.89866 A49 2.25321 0.00176 0.00000 -0.00180 -0.00261 2.25060 A50 2.13165 -0.00041 0.00000 -0.00509 -0.00634 2.12531 A51 1.87253 -0.00592 0.00000 0.00183 0.00208 1.87462 A52 2.27193 0.00822 0.00000 0.00098 0.00085 2.27278 A53 2.13864 -0.00220 0.00000 -0.00278 -0.00292 2.13572 A54 1.89232 -0.00102 0.00000 -0.00633 -0.00621 1.88611 A55 0.92651 0.02718 0.00000 -0.00333 -0.00352 0.92299 D1 3.13296 0.00064 0.00000 0.00399 0.00378 3.13674 D2 0.06274 -0.03175 0.00000 0.06948 0.06932 0.13206 D3 1.19127 0.01657 0.00000 0.02456 0.02477 1.21604 D4 0.01001 0.00284 0.00000 0.00181 0.00166 0.01167 D5 -3.06021 -0.02955 0.00000 0.06730 0.06720 -2.99300 D6 -1.93168 0.01877 0.00000 0.02239 0.02265 -1.90903 D7 0.01618 0.00307 0.00000 -0.00490 -0.00483 0.01135 D8 -3.12524 0.00366 0.00000 -0.00458 -0.00451 -3.12976 D9 3.13956 0.00095 0.00000 -0.00272 -0.00271 3.13685 D10 -0.00186 0.00155 0.00000 -0.00240 -0.00240 -0.00426 D11 -0.07158 0.02524 0.00000 -0.06051 -0.06033 -0.13190 D12 2.10599 0.02110 0.00000 -0.05734 -0.05735 2.04864 D13 -2.21644 0.03328 0.00000 -0.06070 -0.06053 -2.27698 D14 3.13862 -0.00550 0.00000 0.00212 0.00205 3.14068 D15 -0.96700 -0.00964 0.00000 0.00530 0.00503 -0.96197 D16 0.99375 0.00254 0.00000 0.00193 0.00185 0.99560 D17 -1.32583 -0.02255 0.00000 -0.01819 -0.01792 -1.34375 D18 0.85173 -0.02669 0.00000 -0.01502 -0.01494 0.83679 D19 2.81249 -0.01450 0.00000 -0.01838 -0.01813 2.79436 D20 -1.01287 -0.01042 0.00000 -0.00161 -0.00189 -1.01476 D21 0.85090 0.01000 0.00000 -0.00880 -0.00901 0.84188 D22 3.05712 -0.01233 0.00000 0.00723 0.00727 3.06440 D23 -3.13040 -0.00769 0.00000 0.00091 0.00081 -3.12959 D24 -1.26664 0.01273 0.00000 -0.00629 -0.00631 -1.27295 D25 0.93959 -0.00960 0.00000 0.00974 0.00998 0.94957 D26 1.19041 -0.02190 0.00000 0.00864 0.00845 1.19886 D27 3.05418 -0.00148 0.00000 0.00145 0.00133 3.05550 D28 -1.02278 -0.02381 0.00000 0.01748 0.01761 -1.00517 D29 3.13721 -0.00246 0.00000 -0.00156 -0.00148 3.13573 D30 -0.00456 -0.00307 0.00000 -0.00188 -0.00180 -0.00636 D31 -0.08094 0.02947 0.00000 -0.06527 -0.06512 -0.14606 D32 3.06048 0.02886 0.00000 -0.06559 -0.06544 2.99504 D33 -1.19756 -0.00909 0.00000 -0.02535 -0.02550 -1.22306 D34 1.94386 -0.00970 0.00000 -0.02567 -0.02582 1.91804 D35 -2.12537 -0.02754 0.00000 0.06453 0.06425 -2.06112 D36 2.21287 -0.02684 0.00000 0.06605 0.06575 2.27862 D37 0.06392 -0.03218 0.00000 0.06647 0.06624 0.13016 D38 0.94299 0.00325 0.00000 0.00381 0.00382 0.94681 D39 -1.00196 0.00395 0.00000 0.00534 0.00532 -0.99664 D40 3.13228 -0.00139 0.00000 0.00576 0.00581 3.13809 D41 -0.88810 0.00939 0.00000 0.02845 0.02803 -0.86007 D42 -2.83305 0.01008 0.00000 0.02998 0.02953 -2.80352 D43 1.30119 0.00475 0.00000 0.03039 0.03002 1.33121 D44 -0.84468 -0.01398 0.00000 0.01541 0.01519 -0.82949 D45 1.00313 -0.00543 0.00000 0.00937 0.00967 1.01280 D46 -3.08362 0.00443 0.00000 0.00684 0.00713 -3.07650 D47 1.27279 -0.01303 0.00000 0.01342 0.01303 1.28582 D48 3.12060 -0.00448 0.00000 0.00738 0.00751 3.12810 D49 -0.96615 0.00538 0.00000 0.00485 0.00496 -0.96119 D50 -3.05845 -0.01769 0.00000 0.00989 0.00950 -3.04895 D51 -1.21065 -0.00914 0.00000 0.00386 0.00398 -1.20666 D52 0.98579 0.00071 0.00000 0.00132 0.00144 0.98723 D53 0.33697 0.00908 0.00000 0.01180 0.01097 0.34794 D54 2.33234 0.01046 0.00000 0.01229 0.01174 2.34408 D55 -1.89914 0.01440 0.00000 0.00682 0.00637 -1.89277 D56 0.01019 0.00563 0.00000 -0.00524 -0.00529 0.00489 D57 -2.13693 0.00517 0.00000 -0.01391 -0.01434 -2.15128 D58 2.14733 0.00493 0.00000 -0.00390 -0.00395 2.14338 D59 2.16784 0.00655 0.00000 0.00097 0.00113 2.16897 D60 0.02072 0.00609 0.00000 -0.00770 -0.00793 0.01280 D61 -1.97820 0.00585 0.00000 0.00231 0.00247 -1.97573 D62 -2.12543 0.00386 0.00000 -0.00582 -0.00582 -2.13125 D63 2.01064 0.00339 0.00000 -0.01449 -0.01487 1.99577 D64 0.01172 0.00315 0.00000 -0.00448 -0.00447 0.00724 D65 1.26807 -0.00198 0.00000 0.02636 0.02668 1.29475 D66 -1.39887 0.01941 0.00000 -0.01998 -0.01979 -1.41866 D67 -1.81003 0.02916 0.00000 -0.01856 -0.01804 -1.82807 D68 0.82545 0.01468 0.00000 -0.01466 -0.01453 0.81092 D69 0.41429 0.02442 0.00000 -0.01325 -0.01278 0.40152 D70 2.87665 0.00714 0.00000 -0.02113 -0.02119 2.85546 D71 2.46550 0.01689 0.00000 -0.01972 -0.01944 2.44605 D72 0.94604 -0.00710 0.00000 -0.04561 -0.04440 0.90164 D73 1.86787 0.01520 0.00000 0.03530 0.03539 1.90326 D74 1.90996 -0.00775 0.00000 -0.02074 -0.02014 1.88982 D75 0.66850 0.02910 0.00000 0.04471 0.04309 0.71158 D76 0.01532 -0.00637 0.00000 0.00169 0.00222 0.01754 D77 3.03349 0.02580 0.00000 -0.07359 -0.07252 2.96097 D78 -1.24735 -0.01388 0.00000 -0.02480 -0.02454 -1.27189 D79 -2.48882 0.02297 0.00000 0.04065 0.03870 -2.45013 D80 3.14119 -0.01250 0.00000 -0.00237 -0.00217 3.13902 D81 -0.12383 0.01966 0.00000 -0.07765 -0.07691 -0.20074 D82 0.00038 0.00437 0.00000 0.00095 0.00065 0.00104 D83 -3.12706 0.01035 0.00000 0.00458 0.00457 -3.12250 D84 0.32490 0.00952 0.00000 0.03815 0.03893 0.36383 D85 -2.83443 0.00253 0.00000 0.03358 0.03401 -2.80042 D86 0.00879 0.01158 0.00000 -0.00605 -0.00591 0.00288 D87 -1.52432 -0.03883 0.00000 0.02819 0.02820 -1.49613 D88 1.55133 -0.01612 0.00000 -0.04684 -0.04683 1.50450 D89 -2.66264 -0.00036 0.00000 0.06224 0.06299 -2.59965 D90 0.41301 0.02235 0.00000 -0.01280 -0.01203 0.40098 D91 1.50942 0.05589 0.00000 -0.03764 -0.03802 1.47140 D92 -0.02369 0.00549 0.00000 -0.00340 -0.00391 -0.02761 D93 3.05196 0.02819 0.00000 -0.07843 -0.07894 2.97302 D94 -1.49981 0.02202 0.00000 0.04496 0.04532 -1.45449 D95 -3.03293 -0.02838 0.00000 0.07920 0.07943 -2.95350 D96 0.04272 -0.00567 0.00000 0.00417 0.00441 0.04713 D97 -1.88660 0.01260 0.00000 0.02238 0.02254 -1.86406 D98 1.24135 0.02109 0.00000 0.02431 0.02429 1.26564 D99 0.02434 -0.00293 0.00000 0.00409 0.00445 0.02880 D100 -3.13088 0.00557 0.00000 0.00602 0.00620 -3.12469 D101 -3.05682 -0.02383 0.00000 0.07273 0.07291 -2.98392 D102 0.07113 -0.01533 0.00000 0.07466 0.07465 0.14579 D103 -0.01411 -0.00130 0.00000 -0.00282 -0.00282 -0.01693 D104 3.13984 -0.00911 0.00000 -0.00460 -0.00443 3.13541 Item Value Threshold Converged? Maximum Force 0.132010 0.000450 NO RMS Force 0.022472 0.000300 NO Maximum Displacement 0.104244 0.001800 NO RMS Displacement 0.020856 0.001200 NO Predicted change in Energy=-1.259387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465386 3.628072 -0.903594 2 6 0 -0.391829 3.380745 -1.631374 3 6 0 -0.219231 4.030151 1.175170 4 6 0 -1.376457 3.956695 0.545743 5 1 0 -2.455555 3.581607 -1.350714 6 1 0 -0.471486 3.137568 -2.688185 7 1 0 -0.165649 4.276325 2.233080 8 1 0 -2.306001 4.136995 1.080238 9 6 0 1.070351 3.607435 0.519235 10 1 0 1.490404 2.772508 1.098439 11 1 0 1.805078 4.414279 0.662270 12 6 0 0.981671 3.249681 -1.005920 13 1 0 1.348285 2.221867 -1.191181 14 1 0 1.681269 3.886498 -1.566902 15 6 0 -1.570508 1.959198 1.398146 16 6 0 -0.193067 1.746472 0.877302 17 6 0 -0.274234 1.466506 -0.392510 18 6 0 -1.704506 1.437686 -0.784832 19 8 0 -2.450364 1.758531 0.340792 20 1 0 0.683346 2.002141 1.458158 21 1 0 0.516443 1.392075 -1.122314 22 8 0 -1.953406 2.232231 2.504716 23 8 0 -2.211463 1.205925 -1.845811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320363 0.000000 3 C 2.456793 2.885863 0.000000 4 C 1.488785 2.457855 1.319373 0.000000 5 H 1.087432 2.092386 3.403296 2.213977 0.000000 6 H 2.100761 1.087350 3.973141 3.456622 2.433625 7 H 3.456628 3.973315 1.087496 2.101268 4.309279 8 H 2.213871 3.404233 2.091658 1.087310 2.498070 9 C 2.907720 2.610456 1.507303 2.471752 3.991164 10 H 3.671079 3.371147 2.123773 3.150661 4.714190 11 H 3.710254 3.339969 2.123311 3.216384 4.785231 12 C 2.478253 1.514884 2.609301 2.910033 3.470386 13 H 3.158618 2.136532 3.365504 3.667527 4.042715 14 H 3.226174 2.134872 3.339386 3.717242 4.153674 15 C 2.845031 3.547967 2.482844 2.180423 3.312364 16 C 2.886313 3.000634 2.303172 2.528918 3.667509 17 C 2.520401 2.283183 3.005483 2.880323 3.185902 18 C 2.206598 2.493036 3.573307 2.867657 2.341088 19 O 2.452318 3.280028 3.291565 2.455037 2.486932 20 H 3.583096 3.549895 2.237757 2.982544 4.498575 21 H 2.995859 2.244751 3.574787 3.597605 3.698512 22 O 3.715255 4.567805 2.829765 2.672868 4.115497 23 O 2.703923 2.843746 4.590378 3.739453 2.438969 6 7 8 9 10 6 H 0.000000 7 H 5.060549 0.000000 8 H 4.308748 2.435069 0.000000 9 C 3.589649 2.216388 3.463367 0.000000 10 H 4.280280 2.508265 4.034210 1.099556 0.000000 11 H 4.247150 2.523934 4.141564 1.100581 1.727621 12 C 2.225815 3.586288 3.993515 1.569060 2.216941 13 H 2.528062 4.270640 4.709657 2.218686 2.359187 14 H 2.540182 4.242987 4.792538 2.191590 2.895072 15 C 4.392552 2.835458 2.320521 3.234704 3.181270 16 C 3.837364 2.870373 3.196915 2.277635 1.983867 17 C 2.846310 3.847155 3.664502 2.687521 2.653774 18 C 2.834200 4.419700 3.335648 3.756093 3.941562 19 O 3.872003 3.891011 2.494937 3.980668 4.139062 20 H 4.451403 2.548178 3.692779 1.899557 1.172266 21 H 2.544544 4.476921 4.511320 2.812351 2.790330 22 O 5.475577 2.729135 2.404493 3.869939 3.758902 23 O 2.732830 5.500006 4.142689 4.704359 4.982631 11 12 13 14 15 11 H 0.000000 12 C 2.194799 0.000000 13 H 2.906993 1.106856 0.000000 14 H 2.294142 1.099852 1.738689 0.000000 15 C 4.238339 3.736107 3.910622 4.804170 0.000000 16 C 3.340062 2.680703 2.623050 3.750597 1.487909 17 C 3.758386 2.265675 1.959851 3.325590 2.264844 18 C 4.824043 3.247730 3.177986 4.251092 2.248405 19 O 5.026443 3.976936 4.122057 5.023737 1.390112 20 H 2.776712 2.777955 2.740332 3.701032 2.255061 21 H 3.738856 1.918511 1.176971 2.788660 3.321101 22 O 4.720396 4.687690 4.955898 5.703116 1.202354 23 O 5.719843 3.883099 3.759320 4.734620 3.391386 16 17 18 19 20 16 C 0.000000 17 C 1.302840 0.000000 18 C 2.267705 1.483383 0.000000 19 O 2.320210 2.314854 1.387903 0.000000 20 H 1.082063 2.151473 3.324372 3.335864 0.000000 21 H 2.151155 1.078575 2.246907 3.328199 2.656854 22 O 2.446064 3.435094 3.393285 2.270226 2.846170 23 O 3.432413 2.435743 1.198497 2.267968 4.464313 21 22 23 21 H 0.000000 22 O 4.467814 0.000000 23 O 2.828351 4.477386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.170967 0.743790 1.326293 2 6 0 1.001093 1.509371 0.642090 3 6 0 1.208955 -1.368932 0.622861 4 6 0 0.274440 -0.741316 1.310993 5 1 0 -0.629152 1.187916 1.913720 6 1 0 0.911409 2.592890 0.658631 7 1 0 1.278548 -2.454199 0.623152 8 1 0 -0.452968 -1.303832 1.891249 9 6 0 2.114442 -0.639508 -0.336303 10 1 0 1.944074 -1.046658 -1.343391 11 1 0 3.151889 -0.931643 -0.113502 12 6 0 2.003063 0.925590 -0.332655 13 1 0 1.761964 1.305490 -1.343930 14 1 0 2.991230 1.356866 -0.115392 15 6 0 -1.071967 -1.196339 -0.342604 16 6 0 0.007637 -0.639378 -1.201745 17 6 0 -0.081352 0.660238 -1.180054 18 6 0 -1.242438 1.045594 -0.341123 19 8 0 -1.801822 -0.123348 0.155806 20 1 0 0.814392 -1.255224 -1.576899 21 1 0 0.609345 1.393680 -1.565184 22 8 0 -1.354638 -2.336101 -0.084352 23 8 0 -1.679762 2.129457 -0.075825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275860 1.1783089 0.8088094 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 870.0472858214 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000341 -0.007682 0.013196 Ang= 1.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.475836858 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D+02 4.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-01 7.04D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-03 5.26D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-06 2.34D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-09 8.25D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 100.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.026106559 0.061605766 0.025343234 2 6 0.033662858 0.005732618 -0.009435869 3 6 0.033263279 0.009402416 0.003945845 4 6 -0.032184505 0.046512774 -0.047656242 5 1 0.002697090 0.007975622 0.001377231 6 1 -0.000841528 -0.001534080 0.000903151 7 1 -0.001423321 -0.001835634 -0.000001473 8 1 0.002356004 0.006746879 -0.005233393 9 6 0.041560110 0.047576829 -0.011838838 10 1 0.029227163 0.039289967 -0.017962980 11 1 -0.000748278 0.005802977 -0.005306146 12 6 0.040500458 0.042544704 -0.014825002 13 1 0.029572218 0.047518265 -0.003771217 14 1 -0.000513181 0.007266475 0.001650793 15 6 0.006818280 -0.033592786 0.021787814 16 6 -0.029133994 -0.047731053 0.063987044 17 6 -0.035456395 -0.075876738 -0.031059239 18 6 0.006595287 -0.034234743 -0.001475836 19 8 -0.010345294 -0.012575412 0.003907348 20 1 -0.037808397 -0.049224591 0.012367500 21 1 -0.036255014 -0.047154152 0.012179460 22 8 -0.005946883 -0.010400368 0.008792893 23 8 -0.009489398 -0.013815735 -0.007676080 ------------------------------------------------------------------- Cartesian Forces: Max 0.075876738 RMS 0.027872083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123005146 RMS 0.021703802 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01101 0.00067 0.00518 0.00558 0.00745 Eigenvalues --- 0.01340 0.01382 0.01439 0.01585 0.01644 Eigenvalues --- 0.01649 0.02077 0.02091 0.02461 0.02633 Eigenvalues --- 0.02829 0.03149 0.03347 0.03614 0.03815 Eigenvalues --- 0.03875 0.04201 0.04534 0.04916 0.05356 Eigenvalues --- 0.05914 0.06775 0.07208 0.08247 0.09552 Eigenvalues --- 0.10312 0.11067 0.12299 0.12350 0.12908 Eigenvalues --- 0.14808 0.16132 0.17715 0.19671 0.22603 Eigenvalues --- 0.23889 0.24801 0.25117 0.25682 0.25977 Eigenvalues --- 0.27320 0.28941 0.30903 0.32215 0.32636 Eigenvalues --- 0.32827 0.35723 0.35912 0.36018 0.36049 Eigenvalues --- 0.36715 0.39179 0.40942 0.53923 0.59374 Eigenvalues --- 0.59910 0.81407 0.930831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R18 R15 R6 D28 1 0.50397 0.33653 0.23332 0.17388 0.17233 D41 D22 D65 D25 D52 1 0.15679 0.14747 0.14448 0.14312 0.14270 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04272 -0.04272 0.00374 0.01649 2 R2 -0.05834 0.05834 0.00447 0.00067 3 R3 -0.00034 0.00034 0.00098 0.00518 4 R4 0.00140 -0.00140 0.00205 0.00558 5 R5 -0.01030 0.01030 -0.00257 0.00745 6 R6 -0.38715 0.38715 0.00078 0.01340 7 R7 0.04189 -0.04189 -0.00275 0.01382 8 R8 0.00136 -0.00136 0.00052 0.01439 9 R9 -0.00789 0.00789 0.00154 0.01585 10 R10 -0.41220 0.41220 0.00164 0.01644 11 R11 -0.00031 0.00031 -0.00025 -0.01101 12 R12 -0.00877 0.00877 0.00144 0.02077 13 R13 -0.00170 0.00170 0.00132 0.02091 14 R14 -0.01978 0.01978 -0.00030 0.02461 15 R15 0.20671 -0.20671 -0.00046 0.02633 16 R16 -0.02089 0.02089 0.00052 0.02829 17 R17 -0.00153 0.00153 -0.00179 0.03149 18 R18 0.07479 -0.07479 -0.00221 0.03347 19 R19 0.07521 -0.07521 0.00172 0.03614 20 R20 -0.01388 0.01388 -0.00057 0.03815 21 R21 0.01379 -0.01379 -0.00182 0.03875 22 R22 -0.00782 0.00782 0.00085 0.04201 23 R23 0.06463 -0.06463 -0.00596 0.04534 24 R24 -0.01174 0.01174 -0.00192 0.04916 25 R25 0.00398 -0.00398 -0.00804 0.05356 26 R26 0.00459 -0.00459 0.00390 0.05914 27 R27 0.01361 -0.01361 0.00135 0.06775 28 R28 -0.00022 0.00022 0.00478 0.07208 29 A1 -0.00454 0.00454 0.01010 0.08247 30 A2 -0.00440 0.00440 0.00985 0.09552 31 A3 0.00888 -0.00888 0.00614 0.10312 32 A4 -0.01190 0.01190 0.00191 0.11067 33 A5 0.02314 -0.02314 -0.00350 0.12299 34 A6 0.04737 -0.04737 0.00436 0.12350 35 A7 0.00636 -0.00636 0.00390 0.12908 36 A8 0.01967 -0.01967 0.01790 0.14808 37 A9 0.06495 -0.06495 -0.00164 0.16132 38 A10 -0.01232 0.01232 0.01125 0.17715 39 A11 0.02627 -0.02627 0.03290 0.19671 40 A12 0.04849 -0.04849 -0.01107 0.22603 41 A13 0.00371 -0.00371 0.00879 0.23889 42 A14 0.01277 -0.01277 -0.00741 0.24801 43 A15 0.06866 -0.06866 -0.01446 0.25117 44 A16 -0.00533 0.00533 0.00399 0.25682 45 A17 0.00938 -0.00938 -0.03106 0.25977 46 A18 -0.00405 0.00405 0.01118 0.27320 47 A19 -0.00791 0.00791 -0.00393 0.28941 48 A20 0.00026 -0.00026 0.00958 0.30903 49 A21 -0.00390 0.00390 -0.00281 0.32215 50 A22 0.01479 -0.01479 0.00077 0.32636 51 A23 -0.00615 0.00615 -0.01180 0.32827 52 A24 0.00521 -0.00521 0.02017 0.35723 53 A25 -0.05139 0.05139 0.00915 0.35912 54 A26 0.00126 -0.00126 0.00024 0.36018 55 A27 -0.01830 0.01830 0.00111 0.36049 56 A28 -0.00169 0.00169 -0.04124 0.36715 57 A29 -0.00016 0.00016 0.02251 0.39179 58 A30 0.00418 -0.00418 -0.11466 0.40942 59 A31 0.01632 -0.01632 0.04306 0.53923 60 A32 -0.07795 0.07795 0.00702 0.59374 61 A33 -0.02910 0.02910 0.01338 0.59910 62 A34 -0.00104 0.00104 -0.00828 0.81407 63 A35 -0.00778 0.00778 0.01297 0.93083 64 A36 0.00897 -0.00897 0.000001000.00000 65 A37 0.07153 -0.07153 0.000001000.00000 66 A38 0.02626 -0.02626 0.000001000.00000 67 A39 0.06366 -0.06366 0.000001000.00000 68 A40 0.07947 -0.07947 0.000001000.00000 69 A41 0.00481 -0.00481 0.000001000.00000 70 A42 -0.00175 0.00175 0.000001000.00000 71 A43 0.03904 -0.03904 0.000001000.00000 72 A44 -0.00208 0.00208 0.000001000.00000 73 A45 0.01722 -0.01722 0.000001000.00000 74 A46 0.05993 -0.05993 0.000001000.00000 75 A47 0.07199 -0.07199 0.000001000.00000 76 A48 -0.00422 0.00422 0.000001000.00000 77 A49 -0.00702 0.00702 0.000001000.00000 78 A50 0.03269 -0.03269 0.000001000.00000 79 A51 -0.00763 0.00763 0.000001000.00000 80 A52 0.00300 -0.00300 0.000001000.00000 81 A53 0.00463 -0.00463 0.000001000.00000 82 A54 0.01493 -0.01493 0.000001000.00000 83 A55 -0.00437 0.00437 0.000001000.00000 84 D1 -0.00665 0.00665 0.000001000.00000 85 D2 -0.16420 0.16420 0.000001000.00000 86 D3 -0.05719 0.05719 0.000001000.00000 87 D4 -0.00245 0.00245 0.000001000.00000 88 D5 -0.16000 0.16000 0.000001000.00000 89 D6 -0.05300 0.05300 0.000001000.00000 90 D7 -0.00151 0.00151 0.000001000.00000 91 D8 0.00558 -0.00558 0.000001000.00000 92 D9 -0.00572 0.00572 0.000001000.00000 93 D10 0.00138 -0.00138 0.000001000.00000 94 D11 0.15594 -0.15594 0.000001000.00000 95 D12 0.14175 -0.14175 0.000001000.00000 96 D13 0.15087 -0.15087 0.000001000.00000 97 D14 0.00667 -0.00667 0.000001000.00000 98 D15 -0.00752 0.00752 0.000001000.00000 99 D16 0.00160 -0.00160 0.000001000.00000 100 D17 0.05554 -0.05554 0.000001000.00000 101 D18 0.04135 -0.04135 0.000001000.00000 102 D19 0.05047 -0.05047 0.000001000.00000 103 D20 0.02054 -0.02054 0.000001000.00000 104 D21 0.03501 -0.03501 0.000001000.00000 105 D22 0.01066 -0.01066 0.000001000.00000 106 D23 0.01385 -0.01385 0.000001000.00000 107 D24 0.02833 -0.02833 0.000001000.00000 108 D25 0.00398 -0.00398 0.000001000.00000 109 D26 -0.00430 0.00430 0.000001000.00000 110 D27 0.01017 -0.01017 0.000001000.00000 111 D28 -0.01417 0.01417 0.000001000.00000 112 D29 0.00996 -0.00996 0.000001000.00000 113 D30 0.00268 -0.00268 0.000001000.00000 114 D31 0.16480 -0.16480 0.000001000.00000 115 D32 0.15752 -0.15752 0.000001000.00000 116 D33 0.05315 -0.05315 0.000001000.00000 117 D34 0.04587 -0.04587 0.000001000.00000 118 D35 -0.13542 0.13542 0.000001000.00000 119 D36 -0.14886 0.14886 0.000001000.00000 120 D37 -0.15319 0.15319 0.000001000.00000 121 D38 0.01086 -0.01086 0.000001000.00000 122 D39 -0.00258 0.00258 0.000001000.00000 123 D40 -0.00691 0.00691 0.000001000.00000 124 D41 -0.03182 0.03182 0.000001000.00000 125 D42 -0.04526 0.04526 0.000001000.00000 126 D43 -0.04959 0.04959 0.000001000.00000 127 D44 -0.02687 0.02687 0.000001000.00000 128 D45 -0.00892 0.00892 0.000001000.00000 129 D46 -0.00022 0.00022 0.000001000.00000 130 D47 -0.02080 0.02080 0.000001000.00000 131 D48 -0.00284 0.00284 0.000001000.00000 132 D49 0.00585 -0.00585 0.000001000.00000 133 D50 -0.00228 0.00228 0.000001000.00000 134 D51 0.01567 -0.01567 0.000001000.00000 135 D52 0.02437 -0.02437 0.000001000.00000 136 D53 -0.03244 0.03244 0.000001000.00000 137 D54 -0.02848 0.02848 0.000001000.00000 138 D55 -0.01701 0.01701 0.000001000.00000 139 D56 -0.00219 0.00219 0.000001000.00000 140 D57 0.02172 -0.02172 0.000001000.00000 141 D58 -0.00020 0.00020 0.000001000.00000 142 D59 -0.02133 0.02133 0.000001000.00000 143 D60 0.00258 -0.00258 0.000001000.00000 144 D61 -0.01934 0.01934 0.000001000.00000 145 D62 -0.00389 0.00389 0.000001000.00000 146 D63 0.02003 -0.02003 0.000001000.00000 147 D64 -0.00190 0.00190 0.000001000.00000 148 D65 -0.03244 0.03244 0.000001000.00000 149 D66 0.04709 -0.04709 0.000001000.00000 150 D67 0.05084 -0.05084 0.000001000.00000 151 D68 0.03515 -0.03515 0.000001000.00000 152 D69 0.03890 -0.03890 0.000001000.00000 153 D70 0.04903 -0.04903 0.000001000.00000 154 D71 0.05278 -0.05278 0.000001000.00000 155 D72 0.08937 -0.08937 0.000001000.00000 156 D73 -0.06185 0.06185 0.000001000.00000 157 D74 0.04126 -0.04126 0.000001000.00000 158 D75 -0.08419 0.08419 0.000001000.00000 159 D76 -0.00705 0.00705 0.000001000.00000 160 D77 0.16086 -0.16086 0.000001000.00000 161 D78 0.04974 -0.04974 0.000001000.00000 162 D79 -0.07571 0.07571 0.000001000.00000 163 D80 0.00143 -0.00143 0.000001000.00000 164 D81 0.16933 -0.16933 0.000001000.00000 165 D82 0.00170 -0.00170 0.000001000.00000 166 D83 -0.00569 0.00569 0.000001000.00000 167 D84 -0.08497 0.08497 0.000001000.00000 168 D85 -0.07555 0.07555 0.000001000.00000 169 D86 -0.00661 0.00661 0.000001000.00000 170 D87 -0.07725 0.07725 0.000001000.00000 171 D88 0.10006 -0.10006 0.000001000.00000 172 D89 -0.11998 0.11998 0.000001000.00000 173 D90 0.05733 -0.05733 0.000001000.00000 174 D91 0.07949 -0.07949 0.000001000.00000 175 D92 0.00884 -0.00884 0.000001000.00000 176 D93 0.18615 -0.18615 0.000001000.00000 177 D94 -0.10941 0.10941 0.000001000.00000 178 D95 -0.18005 0.18005 0.000001000.00000 179 D96 -0.00274 0.00274 0.000001000.00000 180 D97 -0.04467 0.04467 0.000001000.00000 181 D98 -0.04487 0.04487 0.000001000.00000 182 D99 -0.00822 0.00822 0.000001000.00000 183 D100 -0.00842 0.00842 0.000001000.00000 184 D101 -0.16679 0.16679 0.000001000.00000 185 D102 -0.16699 0.16699 0.000001000.00000 186 D103 0.00319 -0.00319 0.000001000.00000 187 D104 0.00337 -0.00337 0.000001000.00000 RFO step: Lambda0=1.729967900D-02 Lambda=-5.47892257D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.103 Iteration 1 RMS(Cart)= 0.02286013 RMS(Int)= 0.00079950 Iteration 2 RMS(Cart)= 0.00060648 RMS(Int)= 0.00055530 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00055530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49512 0.03054 0.00000 0.02333 0.02335 2.51848 R2 2.81340 -0.03476 0.00000 -0.03273 -0.03265 2.78074 R3 2.05495 -0.00336 0.00000 -0.00027 -0.00027 2.05467 R4 2.05479 -0.00047 0.00000 0.00067 0.00067 2.05546 R5 2.86272 0.01729 0.00000 -0.00088 -0.00040 2.86231 R6 4.31459 0.11481 0.00000 -0.18047 -0.18031 4.13428 R7 2.49325 0.02790 0.00000 0.02220 0.02226 2.51551 R8 2.05507 -0.00049 0.00000 0.00073 0.00073 2.05580 R9 2.84839 -0.00891 0.00000 -0.00634 -0.00616 2.84223 R10 4.35236 0.12301 0.00000 -0.17115 -0.17074 4.18163 R11 2.05472 -0.00347 0.00000 -0.00026 -0.00026 2.05446 R12 2.07786 -0.02436 0.00000 -0.00404 -0.00380 2.07406 R13 2.07980 0.00307 0.00000 -0.00065 -0.00065 2.07915 R14 2.96509 -0.02068 0.00000 -0.00890 -0.00922 2.95588 R15 7.10330 0.04230 0.00000 0.08901 0.08819 7.19149 R16 2.09165 -0.00962 0.00000 -0.00882 -0.00918 2.08247 R17 2.07842 0.00304 0.00000 -0.00115 -0.00115 2.07727 R18 4.95685 0.06305 0.00000 0.01827 0.01916 4.97601 R19 5.17848 0.01301 0.00000 0.00058 -0.00062 5.17786 R20 2.81174 -0.03154 0.00000 -0.00706 -0.00624 2.80550 R21 2.62693 0.01145 0.00000 0.00753 0.00731 2.63424 R22 2.27212 -0.01250 0.00000 -0.00355 -0.00328 2.26884 R23 2.46201 0.04752 0.00000 0.03546 0.03568 2.49769 R24 2.04480 -0.02671 0.00000 -0.00674 -0.00606 2.03874 R25 2.80319 0.00625 0.00000 0.00208 0.00220 2.80539 R26 2.03821 -0.03156 0.00000 0.00346 0.00346 2.04167 R27 2.62276 0.01013 0.00000 0.00617 0.00600 2.62876 R28 2.26483 0.01348 0.00000 -0.00002 -0.00002 2.26481 A1 2.12866 -0.00608 0.00000 -0.00197 -0.00262 2.12603 A2 2.10100 0.00508 0.00000 -0.00280 -0.00248 2.09853 A3 2.05341 0.00098 0.00000 0.00470 0.00502 2.05843 A4 2.11536 -0.00863 0.00000 -0.00709 -0.00740 2.10796 A5 2.12448 0.00977 0.00000 0.01183 0.01001 2.13449 A6 1.47047 0.02186 0.00000 0.02683 0.02620 1.49667 A7 2.03571 0.00238 0.00000 0.00418 0.00370 2.03941 A8 1.92158 -0.02344 0.00000 0.00200 0.00182 1.92340 A9 1.22041 0.02765 0.00000 0.03751 0.03802 1.25843 A10 2.11754 -0.00602 0.00000 -0.00624 -0.00663 2.11091 A11 2.12609 0.02243 0.00000 0.01594 0.01441 2.14050 A12 1.46365 0.02050 0.00000 0.02374 0.02304 1.48669 A13 2.03159 -0.01282 0.00000 -0.00074 -0.00135 2.03025 A14 1.92805 -0.01493 0.00000 0.00836 0.00839 1.93644 A15 1.21955 0.02435 0.00000 0.03478 0.03516 1.25471 A16 2.12834 -0.01079 0.00000 -0.00376 -0.00438 2.12396 A17 2.05340 0.00322 0.00000 0.00582 0.00613 2.05953 A18 2.10144 0.00757 0.00000 -0.00207 -0.00176 2.09968 A19 1.88658 0.00545 0.00000 -0.00861 -0.00799 1.87859 A20 1.88494 0.00056 0.00000 0.00077 0.00099 1.88592 A21 2.02482 -0.00486 0.00000 -0.00232 -0.00309 2.02173 A22 1.80615 -0.00324 0.00000 0.00547 0.00517 1.81132 A23 1.93958 -0.00428 0.00000 0.00251 0.00258 1.94216 A24 1.90838 0.00660 0.00000 0.00303 0.00319 1.91157 A25 1.52700 0.03411 0.00000 -0.01793 -0.01844 1.50856 A26 2.01843 -0.00390 0.00000 -0.00107 -0.00136 2.01708 A27 1.88761 0.00346 0.00000 -0.01232 -0.01157 1.87605 A28 1.89235 0.00623 0.00000 -0.00025 -0.00013 1.89221 A29 1.93445 -0.00307 0.00000 0.00439 0.00395 1.93840 A30 1.90479 -0.00759 0.00000 0.00044 0.00046 1.90525 A31 1.81481 0.00621 0.00000 0.00996 0.00974 1.82455 A32 1.41180 0.03133 0.00000 -0.03026 -0.03009 1.38171 A33 1.40227 0.03108 0.00000 -0.00492 -0.00468 1.39759 A34 1.87449 0.01388 0.00000 0.00038 0.00024 1.87473 A35 2.27765 -0.02890 0.00000 -0.00380 -0.00320 2.27444 A36 2.13087 0.01490 0.00000 0.00350 0.00304 2.13391 A37 1.37194 0.04390 0.00000 0.03411 0.03347 1.40541 A38 1.91603 -0.01262 0.00000 0.01405 0.01401 1.93003 A39 1.27186 -0.00098 0.00000 0.03895 0.03879 1.31065 A40 2.48836 0.01539 0.00000 0.04467 0.04359 2.53195 A41 0.80511 0.03326 0.00000 0.01269 0.01303 0.81814 A42 1.89044 -0.00761 0.00000 -0.00258 -0.00257 1.88786 A43 2.12719 0.00607 0.00000 0.02381 0.02085 2.14803 A44 2.24520 0.00786 0.00000 -0.00228 -0.00376 2.24144 A45 1.93039 -0.02904 0.00000 0.00191 0.00183 1.93222 A46 1.39298 0.05139 0.00000 0.03840 0.03860 1.43158 A47 1.29581 -0.00250 0.00000 0.03229 0.03219 1.32800 A48 1.89866 0.00001 0.00000 -0.00135 -0.00165 1.89700 A49 2.25060 0.00039 0.00000 0.00107 0.00009 2.25069 A50 2.12531 0.00230 0.00000 0.01092 0.00892 2.13424 A51 1.87462 -0.00713 0.00000 -0.00411 -0.00376 1.87085 A52 2.27278 0.00759 0.00000 0.00143 0.00126 2.27404 A53 2.13572 -0.00037 0.00000 0.00264 0.00246 2.13819 A54 1.88611 0.00098 0.00000 0.00782 0.00788 1.89399 A55 0.92299 0.02743 0.00000 0.00684 0.00646 0.92945 D1 3.13674 0.00120 0.00000 -0.00543 -0.00566 3.13108 D2 0.13206 -0.03044 0.00000 -0.08537 -0.08550 0.04657 D3 1.21604 0.01642 0.00000 -0.02329 -0.02277 1.19326 D4 0.01167 0.00216 0.00000 -0.00039 -0.00064 0.01103 D5 -2.99300 -0.02948 0.00000 -0.08033 -0.08048 -3.07348 D6 -1.90903 0.01738 0.00000 -0.01825 -0.01775 -1.92678 D7 0.01135 0.00284 0.00000 0.00492 0.00502 0.01637 D8 -3.12976 0.00250 0.00000 0.00810 0.00811 -3.12165 D9 3.13685 0.00194 0.00000 -0.00005 0.00004 3.13690 D10 -0.00426 0.00161 0.00000 0.00313 0.00313 -0.00113 D11 -0.13190 0.02368 0.00000 0.07468 0.07489 -0.05701 D12 2.04864 0.01954 0.00000 0.06969 0.06980 2.11844 D13 -2.27698 0.03152 0.00000 0.07507 0.07534 -2.20164 D14 3.14068 -0.00573 0.00000 -0.00091 -0.00113 3.13954 D15 -0.96197 -0.00987 0.00000 -0.00590 -0.00622 -0.96819 D16 0.99560 0.00211 0.00000 -0.00053 -0.00068 0.99492 D17 -1.34375 -0.02137 0.00000 0.01645 0.01665 -1.32710 D18 0.83679 -0.02551 0.00000 0.01145 0.01156 0.84835 D19 2.79436 -0.01353 0.00000 0.01683 0.01710 2.81146 D20 -1.01476 -0.01121 0.00000 0.00136 0.00090 -1.01386 D21 0.84188 0.00846 0.00000 0.01279 0.01238 0.85426 D22 3.06440 -0.01312 0.00000 -0.00802 -0.00789 3.05651 D23 -3.12959 -0.00756 0.00000 -0.00110 -0.00124 -3.13083 D24 -1.27295 0.01211 0.00000 0.01033 0.01024 -1.26271 D25 0.94957 -0.00948 0.00000 -0.01048 -0.01003 0.93954 D26 1.19886 -0.02277 0.00000 -0.01444 -0.01456 1.18430 D27 3.05550 -0.00310 0.00000 -0.00301 -0.00308 3.05242 D28 -1.00517 -0.02469 0.00000 -0.02382 -0.02335 -1.02852 D29 3.13573 -0.00258 0.00000 0.00306 0.00308 3.13881 D30 -0.00636 -0.00223 0.00000 -0.00020 -0.00008 -0.00644 D31 -0.14606 0.02781 0.00000 0.08140 0.08158 -0.06448 D32 2.99504 0.02816 0.00000 0.07813 0.07842 3.07346 D33 -1.22306 -0.00831 0.00000 0.02666 0.02615 -1.19691 D34 1.91804 -0.00797 0.00000 0.02340 0.02299 1.94103 D35 -2.06112 -0.02553 0.00000 -0.07657 -0.07699 -2.13811 D36 2.27862 -0.02466 0.00000 -0.07915 -0.07962 2.19900 D37 0.13016 -0.03037 0.00000 -0.08212 -0.08242 0.04774 D38 0.94681 0.00380 0.00000 -0.00239 -0.00236 0.94445 D39 -0.99664 0.00466 0.00000 -0.00497 -0.00499 -1.00162 D40 3.13809 -0.00105 0.00000 -0.00794 -0.00779 3.13030 D41 -0.86007 0.00732 0.00000 -0.02685 -0.02712 -0.88719 D42 -2.80352 0.00818 0.00000 -0.02943 -0.02975 -2.83327 D43 1.33121 0.00247 0.00000 -0.03240 -0.03255 1.29866 D44 -0.82949 -0.01140 0.00000 -0.01932 -0.01943 -0.84891 D45 1.01280 -0.00422 0.00000 -0.01279 -0.01236 1.00044 D46 -3.07650 0.00550 0.00000 -0.00830 -0.00808 -3.08457 D47 1.28582 -0.01174 0.00000 -0.01636 -0.01672 1.26910 D48 3.12810 -0.00457 0.00000 -0.00983 -0.00965 3.11845 D49 -0.96119 0.00515 0.00000 -0.00534 -0.00537 -0.96656 D50 -3.04895 -0.01587 0.00000 -0.01031 -0.01061 -3.05956 D51 -1.20666 -0.00869 0.00000 -0.00378 -0.00354 -1.21021 D52 0.98723 0.00103 0.00000 0.00070 0.00074 0.98796 D53 0.34794 0.00822 0.00000 -0.01076 -0.01164 0.33630 D54 2.34408 0.00958 0.00000 -0.01087 -0.01142 2.33266 D55 -1.89277 0.01350 0.00000 -0.00310 -0.00354 -1.89631 D56 0.00489 0.00591 0.00000 0.00646 0.00636 0.01125 D57 -2.15128 0.00680 0.00000 0.02033 0.01977 -2.13150 D58 2.14338 0.00534 0.00000 0.00570 0.00557 2.14896 D59 2.16897 0.00587 0.00000 -0.00503 -0.00480 2.16416 D60 0.01280 0.00676 0.00000 0.00884 0.00861 0.02141 D61 -1.97573 0.00530 0.00000 -0.00579 -0.00559 -1.98131 D62 -2.13125 0.00340 0.00000 0.00469 0.00474 -2.12651 D63 1.99577 0.00429 0.00000 0.01856 0.01816 2.01392 D64 0.00724 0.00284 0.00000 0.00393 0.00396 0.01120 D65 1.29475 -0.00317 0.00000 -0.02620 -0.02589 1.26886 D66 -1.41866 0.01877 0.00000 0.02611 0.02625 -1.39241 D67 -1.82807 0.02846 0.00000 0.02608 0.02679 -1.80127 D68 0.81092 0.01413 0.00000 0.01878 0.01884 0.82976 D69 0.40152 0.02381 0.00000 0.01876 0.01938 0.42090 D70 2.85546 0.00723 0.00000 0.02690 0.02677 2.88223 D71 2.44605 0.01692 0.00000 0.02688 0.02731 2.47337 D72 0.90164 -0.00809 0.00000 0.03789 0.03884 0.94048 D73 1.90326 0.01396 0.00000 -0.02957 -0.02924 1.87402 D74 1.88982 -0.00600 0.00000 0.01818 0.01854 1.90836 D75 0.71158 0.03034 0.00000 -0.03313 -0.03469 0.67690 D76 0.01754 -0.00592 0.00000 -0.00666 -0.00608 0.01146 D77 2.96097 0.02520 0.00000 0.08349 0.08485 3.04582 D78 -1.27189 -0.01265 0.00000 0.02330 0.02328 -1.24861 D79 -2.45013 0.02368 0.00000 -0.02802 -0.02995 -2.48008 D80 3.13902 -0.01257 0.00000 -0.00155 -0.00134 3.13767 D81 -0.20074 0.01855 0.00000 0.08861 0.08959 -0.11115 D82 0.00104 0.00360 0.00000 0.00389 0.00363 0.00467 D83 -3.12250 0.01018 0.00000 -0.00060 -0.00056 -3.12306 D84 0.36383 0.01031 0.00000 -0.03650 -0.03565 0.32818 D85 -2.80042 0.00270 0.00000 -0.03078 -0.03035 -2.83077 D86 0.00288 0.01133 0.00000 0.00826 0.00841 0.01130 D87 -1.49613 -0.03678 0.00000 -0.03463 -0.03465 -1.53078 D88 1.50450 -0.01463 0.00000 0.05289 0.05271 1.55721 D89 -2.59965 -0.00005 0.00000 -0.05925 -0.05821 -2.65786 D90 0.40098 0.02211 0.00000 0.02827 0.02915 0.43012 D91 1.47140 0.05353 0.00000 0.04920 0.04880 1.52020 D92 -0.02761 0.00541 0.00000 0.00631 0.00573 -0.02187 D93 2.97302 0.02757 0.00000 0.09383 0.09309 3.06611 D94 -1.45449 0.02013 0.00000 -0.05283 -0.05217 -1.50667 D95 -2.95350 -0.02799 0.00000 -0.09571 -0.09524 -3.04874 D96 0.04713 -0.00583 0.00000 -0.00819 -0.00788 0.03925 D97 -1.86406 0.01203 0.00000 -0.01772 -0.01745 -1.88151 D98 1.26564 0.02121 0.00000 -0.02094 -0.02086 1.24478 D99 0.02880 -0.00337 0.00000 -0.00412 -0.00370 0.02510 D100 -3.12469 0.00580 0.00000 -0.00734 -0.00711 -3.13180 D101 -2.98392 -0.02346 0.00000 -0.08329 -0.08327 -3.06718 D102 0.14579 -0.01429 0.00000 -0.08651 -0.08668 0.05911 D103 -0.01693 -0.00063 0.00000 -0.00038 -0.00041 -0.01734 D104 3.13541 -0.00900 0.00000 0.00253 0.00268 3.13809 Item Value Threshold Converged? Maximum Force 0.123005 0.000450 NO RMS Force 0.021704 0.000300 NO Maximum Displacement 0.095533 0.001800 NO RMS Displacement 0.022826 0.001200 NO Predicted change in Energy=-7.301989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464402 3.632007 -0.896417 2 6 0 -0.381856 3.333870 -1.614302 3 6 0 -0.214620 3.985516 1.179303 4 6 0 -1.379846 3.956535 0.536363 5 1 0 -2.448236 3.621512 -1.359183 6 1 0 -0.464954 3.087015 -2.670360 7 1 0 -0.165959 4.229508 2.238356 8 1 0 -2.304316 4.171943 1.066365 9 6 0 1.085101 3.613490 0.520157 10 1 0 1.530452 2.795730 1.101137 11 1 0 1.789045 4.447520 0.659375 12 6 0 0.999508 3.249626 -0.998705 13 1 0 1.383631 2.233650 -1.184814 14 1 0 1.673163 3.907536 -1.565872 15 6 0 -1.578294 1.958419 1.403431 16 6 0 -0.202262 1.794336 0.870820 17 6 0 -0.290156 1.505752 -0.416013 18 6 0 -1.724879 1.434706 -0.790710 19 8 0 -2.463029 1.732272 0.350208 20 1 0 0.682693 1.997546 1.453475 21 1 0 0.502144 1.381781 -1.140006 22 8 0 -1.955902 2.217941 2.513180 23 8 0 -2.239323 1.192981 -1.845835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332722 0.000000 3 C 2.448578 2.873471 0.000000 4 C 1.471505 2.451337 1.331151 0.000000 5 H 1.087287 2.101844 3.400801 2.201543 0.000000 6 H 2.107792 1.087705 3.961045 3.446181 2.436859 7 H 3.445252 3.961281 1.087885 2.108273 4.303572 8 H 2.202159 3.403556 2.101033 1.087174 2.491380 9 C 2.916675 2.605008 1.504045 2.488756 4.002057 10 H 3.695772 3.364540 2.113523 3.183751 4.750268 11 H 3.697359 3.335061 2.120954 3.209060 4.765650 12 C 2.495502 1.514670 2.599877 2.918472 3.486429 13 H 3.185885 2.124121 3.348505 3.683420 4.079188 14 H 3.220000 2.134138 3.332536 3.707109 4.136480 15 C 2.846607 3.525627 2.453357 2.187157 3.339867 16 C 2.844847 2.928865 2.212822 2.484687 3.654570 17 C 2.476005 2.187766 2.949570 2.846187 3.165963 18 C 2.215210 2.467557 3.559278 2.870503 2.372451 19 O 2.482000 3.279587 3.289353 2.480984 2.547834 20 H 3.578195 3.511451 2.198265 2.988779 4.511212 21 H 2.998358 2.194781 3.559828 3.602978 3.710684 22 O 3.723776 4.556207 2.817021 2.694875 4.148204 23 O 2.729606 2.843800 4.587933 3.748439 2.485606 6 7 8 9 10 6 H 0.000000 7 H 5.048780 0.000000 8 H 4.303887 2.439149 0.000000 9 C 3.585980 2.212879 3.478270 0.000000 10 H 4.276761 2.495355 4.074386 1.097546 0.000000 11 H 4.244835 2.522448 4.122764 1.100238 1.729286 12 C 2.228346 3.577295 4.003803 1.564182 2.212975 13 H 2.520386 4.254734 4.735582 2.213595 2.358614 14 H 2.542577 4.237710 4.776916 2.187189 2.892994 15 C 4.371388 2.801720 2.353807 3.257776 3.233694 16 C 3.778886 2.793123 3.179604 2.256012 2.014481 17 C 2.759172 3.805252 3.655525 2.685202 2.698222 18 C 2.801896 4.406404 3.358116 3.789652 4.003580 19 O 3.866712 3.883017 2.547561 4.019589 4.200325 20 H 4.417019 2.513544 3.714846 1.909003 1.216526 21 H 2.486983 4.468695 4.530926 2.841920 2.842427 22 O 5.463268 2.706626 2.456173 3.894534 3.805571 23 O 2.723159 5.495448 4.166455 4.744321 5.046252 11 12 13 14 15 11 H 0.000000 12 C 2.192611 0.000000 13 H 2.909744 1.101996 0.000000 14 H 2.292757 1.099243 1.740956 0.000000 15 C 4.253024 3.752671 3.943065 4.815370 0.000000 16 C 3.324063 2.656547 2.633189 3.730992 1.484608 17 C 3.759459 2.245854 1.980518 3.308378 2.274772 18 C 4.850511 3.280166 3.233646 4.273460 2.260535 19 O 5.054531 4.013862 4.171866 5.050863 1.393980 20 H 2.803031 2.771509 2.740005 3.707499 2.261879 21 H 3.780561 1.938088 1.226666 2.816396 3.336136 22 O 4.736268 4.704482 4.982758 5.715199 1.200617 23 O 5.752899 3.929052 3.826975 4.770193 3.403026 16 17 18 19 20 16 C 0.000000 17 C 1.321720 0.000000 18 C 2.282187 1.484546 0.000000 19 O 2.320766 2.315121 1.391080 0.000000 20 H 1.078855 2.164089 3.339096 3.344120 0.000000 21 H 2.170209 1.080404 2.254870 3.337039 2.671686 22 O 2.439680 3.444139 3.403310 2.274093 2.851970 23 O 3.448399 2.437513 1.198487 2.272330 4.480062 21 22 23 21 H 0.000000 22 O 4.481843 0.000000 23 O 2.837161 4.486856 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.144124 0.742603 1.329815 2 6 0 0.933166 1.533645 0.603308 3 6 0 1.232203 -1.324211 0.595038 4 6 0 0.291165 -0.721492 1.318322 5 1 0 -0.648426 1.170237 1.939065 6 1 0 0.803280 2.613481 0.616993 7 1 0 1.331621 -2.407541 0.597553 8 1 0 -0.398283 -1.308480 1.920030 9 6 0 2.157459 -0.571646 -0.321313 10 1 0 2.038618 -0.988677 -1.329563 11 1 0 3.191621 -0.831674 -0.050358 12 6 0 1.994066 0.983966 -0.327590 13 1 0 1.769782 1.354538 -1.340885 14 1 0 2.956384 1.448895 -0.070452 15 6 0 -1.031875 -1.235469 -0.345724 16 6 0 0.062083 -0.641132 -1.154477 17 6 0 -0.078352 0.672965 -1.135192 18 6 0 -1.285965 1.010735 -0.340546 19 8 0 -1.818385 -0.186252 0.127272 20 1 0 0.869513 -1.223118 -1.570742 21 1 0 0.564901 1.431116 -1.557927 22 8 0 -1.282621 -2.384286 -0.103179 23 8 0 -1.772425 2.075717 -0.084538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370114 1.1747668 0.8025148 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 870.1050501989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.000191 0.003585 -0.016622 Ang= -1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.483437929 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D+02 5.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D+01 7.03D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D-01 8.30D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-03 5.59D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-06 2.36D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.65D-09 8.29D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-12 1.48D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 100.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.020223797 0.064875794 0.018524111 2 6 0.025955965 0.010667306 -0.004153829 3 6 0.024456966 0.012157835 -0.000216062 4 6 -0.025071822 0.052164798 -0.044433987 5 1 0.002777574 0.005277782 0.001502182 6 1 -0.000542937 -0.002531973 0.001498131 7 1 -0.001572464 -0.003118180 -0.000040970 8 1 0.002506091 0.004286400 -0.004192876 9 6 0.040537821 0.046417752 -0.011034412 10 1 0.027493461 0.034133935 -0.015825546 11 1 -0.000563583 0.005921959 -0.005400850 12 6 0.038520037 0.042172753 -0.015095258 13 1 0.028691133 0.040604507 -0.002350902 14 1 -0.000045048 0.007039708 0.001459054 15 6 0.008402939 -0.036692810 0.017387320 16 6 -0.029844583 -0.056455757 0.047873354 17 6 -0.034404457 -0.075148048 -0.018472438 18 6 0.008206627 -0.035490363 0.002757055 19 8 -0.008333525 -0.009093277 0.002941513 20 1 -0.034738004 -0.044459424 0.011674575 21 1 -0.034947106 -0.042224109 0.012125452 22 8 -0.007834237 -0.008528386 0.010353885 23 8 -0.009427051 -0.011978202 -0.006879502 ------------------------------------------------------------------- Cartesian Forces: Max 0.075148048 RMS 0.026336873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123368484 RMS 0.020760692 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.00919 -0.00363 0.00283 0.00585 0.00787 Eigenvalues --- 0.01030 0.01378 0.01558 0.01565 0.01670 Eigenvalues --- 0.01873 0.02111 0.02252 0.02415 0.02565 Eigenvalues --- 0.02878 0.03191 0.03414 0.03636 0.03898 Eigenvalues --- 0.03973 0.04220 0.04654 0.04961 0.05305 Eigenvalues --- 0.05886 0.06771 0.07150 0.08437 0.09588 Eigenvalues --- 0.10297 0.10828 0.12398 0.12452 0.13062 Eigenvalues --- 0.14958 0.16302 0.17716 0.19478 0.22599 Eigenvalues --- 0.24495 0.24762 0.25055 0.25843 0.26218 Eigenvalues --- 0.27816 0.28863 0.31220 0.32258 0.32505 Eigenvalues --- 0.32808 0.35694 0.35895 0.35979 0.36036 Eigenvalues --- 0.36206 0.38187 0.39777 0.49265 0.55399 Eigenvalues --- 0.56117 0.82358 0.930231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R18 R15 D28 D22 1 0.51714 0.34066 0.25645 0.15385 0.14606 D52 D41 D25 D65 D51 1 0.14396 0.14312 0.13583 0.13404 0.13107 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7956 Tangent TS vect // Eig F Eigenval 1 R1 0.04380 -0.03240 0.00355 -0.00363 2 R2 -0.05739 0.06390 0.00072 -0.00919 3 R3 -0.00032 -0.00049 0.00520 0.00283 4 R4 0.00143 0.00238 0.00498 0.00585 5 R5 -0.00784 -0.02503 0.00155 0.00787 6 R6 -0.36368 0.28612 -0.00688 0.01030 7 R7 0.04318 -0.02974 0.00102 0.01378 8 R8 0.00138 0.00203 0.00082 0.01558 9 R9 -0.00484 -0.02640 -0.00252 0.01565 10 R10 -0.38882 0.36569 0.00425 0.01670 11 R11 -0.00030 -0.00117 0.00373 0.01873 12 R12 -0.00740 -0.00900 0.00049 0.02111 13 R13 -0.00175 0.00111 0.00760 0.02252 14 R14 -0.01859 0.02254 0.00077 0.02415 15 R15 0.22086 -0.17596 -0.00087 0.02565 16 R16 -0.01943 -0.01765 0.00170 0.02878 17 R17 -0.00149 0.00064 -0.00508 0.03191 18 R18 0.10066 0.08476 -0.00434 0.03414 19 R19 0.09349 -0.01868 0.00393 0.03636 20 R20 -0.01001 -0.00496 -0.00060 0.03898 21 R21 0.01242 0.02226 -0.00215 0.03973 22 R22 -0.00677 0.00239 -0.00033 0.04220 23 R23 0.06684 -0.03763 -0.01376 0.04654 24 R24 -0.00783 -0.00414 0.00634 0.04961 25 R25 0.00482 -0.00615 0.01856 0.05305 26 R26 0.00451 -0.00500 0.00571 0.05886 27 R27 0.01267 0.00122 -0.00102 0.06771 28 R28 -0.00024 0.00169 0.00572 0.07150 29 A1 -0.00747 -0.01076 0.02232 0.08437 30 A2 -0.00297 0.01539 0.01903 0.09588 31 A3 0.01038 -0.00237 0.01127 0.10297 32 A4 -0.01366 -0.00679 0.00319 0.10828 33 A5 0.01757 0.00866 -0.00568 0.12398 34 A6 0.04657 -0.06284 0.00961 0.12452 35 A7 0.00356 -0.00600 0.01420 0.13062 36 A8 0.01852 0.04048 0.03799 0.14958 37 A9 0.06896 -0.03913 0.00450 0.16302 38 A10 -0.01438 -0.00365 -0.02027 0.17716 39 A11 0.02062 0.00536 0.06649 0.19478 40 A12 0.04818 -0.06665 -0.03036 0.22599 41 A13 0.00169 -0.00622 -0.02920 0.24495 42 A14 0.01121 0.05475 -0.00485 0.24762 43 A15 0.07264 -0.04960 0.02140 0.25055 44 A16 -0.00787 -0.01209 -0.02574 0.25843 45 A17 0.01065 0.00073 0.04548 0.26218 46 A18 -0.00280 0.01179 0.03225 0.27816 47 A19 -0.00470 0.00722 -0.00887 0.28863 48 A20 0.00077 -0.02153 -0.01877 0.31220 49 A21 -0.00693 -0.00101 -0.02162 0.32258 50 A22 0.01381 -0.01894 -0.02762 0.32505 51 A23 -0.00627 0.04436 0.02056 0.32808 52 A24 0.00571 -0.01358 0.05987 0.35694 53 A25 -0.05065 0.02283 -0.03581 0.35895 54 A26 -0.00099 -0.00584 -0.01352 0.35979 55 A27 -0.01426 -0.00209 0.00614 0.36036 56 A28 -0.00114 -0.01530 -0.05774 0.36206 57 A29 -0.00117 0.04335 0.03922 0.38187 58 A30 0.00474 -0.00326 -0.21312 0.39777 59 A31 0.01430 -0.01947 0.08317 0.49265 60 A32 -0.07547 0.02978 0.02934 0.55399 61 A33 -0.02561 0.00141 0.01090 0.56117 62 A34 -0.00067 -0.01810 -0.01183 0.82358 63 A35 -0.00704 0.02232 0.02301 0.93023 64 A36 0.00780 -0.00575 0.000001000.00000 65 A37 0.07340 -0.10031 0.000001000.00000 66 A38 0.02332 -0.05350 0.000001000.00000 67 A39 0.06567 -0.01322 0.000001000.00000 68 A40 0.07261 -0.11159 0.000001000.00000 69 A41 0.00747 -0.02430 0.000001000.00000 70 A42 -0.00269 0.01647 0.000001000.00000 71 A43 0.02886 0.03351 0.000001000.00000 72 A44 -0.00692 -0.07129 0.000001000.00000 73 A45 0.01636 -0.00037 0.000001000.00000 74 A46 0.06286 -0.05335 0.000001000.00000 75 A47 0.07377 0.00726 0.000001000.00000 76 A48 -0.00552 0.00535 0.000001000.00000 77 A49 -0.01243 -0.05073 0.000001000.00000 78 A50 0.02636 0.04219 0.000001000.00000 79 A51 -0.00575 -0.00487 0.000001000.00000 80 A52 0.00204 -0.00042 0.000001000.00000 81 A53 0.00371 0.00599 0.000001000.00000 82 A54 0.01481 0.00043 0.000001000.00000 83 A55 -0.00480 -0.00059 0.000001000.00000 84 D1 -0.00633 0.08680 0.000001000.00000 85 D2 -0.16724 0.17596 0.000001000.00000 86 D3 -0.05441 0.07862 0.000001000.00000 87 D4 -0.00311 -0.03957 0.000001000.00000 88 D5 -0.16402 0.04959 0.000001000.00000 89 D6 -0.05119 -0.04775 0.000001000.00000 90 D7 -0.00214 -0.00586 0.000001000.00000 91 D8 0.00428 -0.14268 0.000001000.00000 92 D9 -0.00545 0.11794 0.000001000.00000 93 D10 0.00098 -0.01888 0.000001000.00000 94 D11 0.16016 -0.14845 0.000001000.00000 95 D12 0.14652 -0.09714 0.000001000.00000 96 D13 0.15553 -0.12803 0.000001000.00000 97 D14 0.00577 -0.06255 0.000001000.00000 98 D15 -0.00787 -0.01124 0.000001000.00000 99 D16 0.00114 -0.04213 0.000001000.00000 100 D17 0.05655 -0.03244 0.000001000.00000 101 D18 0.04291 0.01887 0.000001000.00000 102 D19 0.05192 -0.01202 0.000001000.00000 103 D20 0.01944 -0.03234 0.000001000.00000 104 D21 0.03519 -0.04541 0.000001000.00000 105 D22 0.01201 0.01982 0.000001000.00000 106 D23 0.01363 -0.00636 0.000001000.00000 107 D24 0.02937 -0.01943 0.000001000.00000 108 D25 0.00620 0.04580 0.000001000.00000 109 D26 -0.00478 0.01839 0.000001000.00000 110 D27 0.01096 0.00532 0.000001000.00000 111 D28 -0.01221 0.07055 0.000001000.00000 112 D29 0.00969 -0.09426 0.000001000.00000 113 D30 0.00315 0.04563 0.000001000.00000 114 D31 0.16895 -0.18516 0.000001000.00000 115 D32 0.16241 -0.04526 0.000001000.00000 116 D33 0.05021 -0.07121 0.000001000.00000 117 D34 0.04367 0.06868 0.000001000.00000 118 D35 -0.13946 0.12876 0.000001000.00000 119 D36 -0.15349 0.15726 0.000001000.00000 120 D37 -0.15671 0.19293 0.000001000.00000 121 D38 0.01235 0.04185 0.000001000.00000 122 D39 -0.00168 0.07035 0.000001000.00000 123 D40 -0.00490 0.10602 0.000001000.00000 124 D41 -0.03087 -0.00049 0.000001000.00000 125 D42 -0.04491 0.02802 0.000001000.00000 126 D43 -0.04812 0.06368 0.000001000.00000 127 D44 -0.02806 0.06492 0.000001000.00000 128 D45 -0.00732 0.05170 0.000001000.00000 129 D46 0.00175 -0.02512 0.000001000.00000 130 D47 -0.02295 0.04189 0.000001000.00000 131 D48 -0.00221 0.02867 0.000001000.00000 132 D49 0.00686 -0.04815 0.000001000.00000 133 D50 -0.00293 0.01034 0.000001000.00000 134 D51 0.01781 -0.00288 0.000001000.00000 135 D52 0.02688 -0.07970 0.000001000.00000 136 D53 -0.03379 0.03652 0.000001000.00000 137 D54 -0.02851 0.00651 0.000001000.00000 138 D55 -0.01697 0.00113 0.000001000.00000 139 D56 -0.00337 -0.02907 0.000001000.00000 140 D57 0.01756 -0.05719 0.000001000.00000 141 D58 -0.00185 -0.05603 0.000001000.00000 142 D59 -0.02045 0.01704 0.000001000.00000 143 D60 0.00048 -0.01107 0.000001000.00000 144 D61 -0.01893 -0.00991 0.000001000.00000 145 D62 -0.00390 0.01112 0.000001000.00000 146 D63 0.01703 -0.01699 0.000001000.00000 147 D64 -0.00238 -0.01583 0.000001000.00000 148 D65 -0.02929 -0.00376 0.000001000.00000 149 D66 0.04838 -0.04849 0.000001000.00000 150 D67 0.05594 -0.04690 0.000001000.00000 151 D68 0.03599 -0.02755 0.000001000.00000 152 D69 0.04354 -0.02596 0.000001000.00000 153 D70 0.04915 -0.02109 0.000001000.00000 154 D71 0.05670 -0.01949 0.000001000.00000 155 D72 0.09246 -0.16224 0.000001000.00000 156 D73 -0.05822 0.07252 0.000001000.00000 157 D74 0.04085 0.02910 0.000001000.00000 158 D75 -0.08794 0.23845 0.000001000.00000 159 D76 -0.00519 0.11567 0.000001000.00000 160 D77 0.16978 -0.08391 0.000001000.00000 161 D78 0.04781 -0.08596 0.000001000.00000 162 D79 -0.08098 0.12339 0.000001000.00000 163 D80 0.00177 0.00062 0.000001000.00000 164 D81 0.17674 -0.19897 0.000001000.00000 165 D82 0.00070 -0.10676 0.000001000.00000 166 D83 -0.00543 -0.00333 0.000001000.00000 167 D84 -0.07918 0.12506 0.000001000.00000 168 D85 -0.07142 -0.00481 0.000001000.00000 169 D86 -0.00696 -0.01239 0.000001000.00000 170 D87 -0.08058 0.04542 0.000001000.00000 171 D88 0.10014 -0.02116 0.000001000.00000 172 D89 -0.11266 0.11116 0.000001000.00000 173 D90 0.06805 0.04458 0.000001000.00000 174 D91 0.08075 -0.13431 0.000001000.00000 175 D92 0.00714 -0.07650 0.000001000.00000 176 D93 0.18785 -0.14308 0.000001000.00000 177 D94 -0.10936 0.07031 0.000001000.00000 178 D95 -0.18297 0.12812 0.000001000.00000 179 D96 -0.00225 0.06154 0.000001000.00000 180 D97 -0.04391 0.02891 0.000001000.00000 181 D98 -0.04347 0.08136 0.000001000.00000 182 D99 -0.00702 0.01185 0.000001000.00000 183 D100 -0.00658 0.06429 0.000001000.00000 184 D101 -0.17189 0.07641 0.000001000.00000 185 D102 -0.17145 0.12886 0.000001000.00000 186 D103 0.00326 0.06233 0.000001000.00000 187 D104 0.00287 0.01496 0.000001000.00000 RFO step: Lambda0=2.175530937D-03 Lambda=-1.59985529D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03440323 RMS(Int)= 0.00064075 Iteration 2 RMS(Cart)= 0.00054652 RMS(Int)= 0.00034904 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51848 0.02551 0.00000 0.01976 0.01958 2.53806 R2 2.78074 -0.03262 0.00000 -0.03435 -0.03433 2.74641 R3 2.05467 -0.00320 0.00000 -0.00058 -0.00058 2.05409 R4 2.05546 -0.00083 0.00000 -0.00087 -0.00087 2.05460 R5 2.86231 0.01913 0.00000 0.00218 0.00195 2.86426 R6 4.13428 0.11644 0.00000 0.05893 0.05910 4.19337 R7 2.51551 0.02284 0.00000 0.02034 0.02054 2.53605 R8 2.05580 -0.00081 0.00000 -0.00076 -0.00076 2.05505 R9 2.84223 -0.00513 0.00000 0.01151 0.01173 2.85397 R10 4.18163 0.12337 0.00000 -0.01891 -0.01847 4.16316 R11 2.05446 -0.00332 0.00000 -0.00068 -0.00068 2.05378 R12 2.07406 -0.02003 0.00000 -0.00734 -0.00736 2.06670 R13 2.07915 0.00345 0.00000 -0.00077 -0.00077 2.07838 R14 2.95588 -0.02056 0.00000 -0.01928 -0.01946 2.93641 R15 7.19149 0.03955 0.00000 0.15624 0.15598 7.34747 R16 2.08247 -0.00595 0.00000 -0.00148 -0.00213 2.08034 R17 2.07727 0.00343 0.00000 0.00070 0.00070 2.07797 R18 4.97601 0.05554 0.00000 0.12105 0.12144 5.09745 R19 5.17786 0.01257 0.00000 0.16656 0.16647 5.34432 R20 2.80550 -0.02834 0.00000 -0.01275 -0.01240 2.79310 R21 2.63424 0.00741 0.00000 -0.00762 -0.00764 2.62660 R22 2.26884 -0.00844 0.00000 -0.00288 -0.00284 2.26599 R23 2.49769 0.03589 0.00000 0.02266 0.02250 2.52019 R24 2.03874 -0.02266 0.00000 -0.00596 -0.00608 2.03266 R25 2.80539 0.00553 0.00000 -0.00210 -0.00215 2.80324 R26 2.04167 -0.02891 0.00000 -0.00928 -0.00928 2.03239 R27 2.62876 0.00642 0.00000 0.00766 0.00751 2.63627 R28 2.26481 0.01251 0.00000 0.00083 0.00083 2.26565 A1 2.12603 -0.00520 0.00000 0.00149 0.00091 2.12695 A2 2.09853 0.00415 0.00000 -0.00433 -0.00428 2.09425 A3 2.05843 0.00101 0.00000 0.00225 0.00230 2.06073 A4 2.10796 -0.00752 0.00000 -0.00094 -0.00080 2.10716 A5 2.13449 0.00745 0.00000 0.00144 0.00020 2.13469 A6 1.49667 0.02259 0.00000 0.02405 0.02416 1.52082 A7 2.03941 0.00146 0.00000 0.00160 0.00186 2.04127 A8 1.92340 -0.02323 0.00000 -0.01771 -0.01795 1.90545 A9 1.25843 0.02485 0.00000 0.02775 0.02796 1.28639 A10 2.11091 -0.00509 0.00000 -0.00095 -0.00079 2.11012 A11 2.14050 0.01917 0.00000 0.00178 0.00023 2.14072 A12 1.48669 0.02145 0.00000 0.03319 0.03326 1.51996 A13 2.03025 -0.01259 0.00000 0.00154 0.00202 2.03226 A14 1.93644 -0.01558 0.00000 -0.03792 -0.03808 1.89836 A15 1.25471 0.02160 0.00000 0.03833 0.03888 1.29358 A16 2.12396 -0.00951 0.00000 0.00039 0.00006 2.12403 A17 2.05953 0.00305 0.00000 0.00165 0.00135 2.06089 A18 2.09968 0.00646 0.00000 -0.00218 -0.00247 2.09722 A19 1.87859 0.00601 0.00000 0.00670 0.00645 1.88504 A20 1.88592 0.00024 0.00000 0.00731 0.00750 1.89343 A21 2.02173 -0.00513 0.00000 -0.00183 -0.00230 2.01943 A22 1.81132 -0.00307 0.00000 0.01138 0.01123 1.82255 A23 1.94216 -0.00424 0.00000 -0.02916 -0.02888 1.91329 A24 1.91157 0.00644 0.00000 0.00791 0.00798 1.91955 A25 1.50856 0.03272 0.00000 0.00725 0.00677 1.51533 A26 2.01708 -0.00431 0.00000 0.00341 0.00322 2.02030 A27 1.87605 0.00471 0.00000 0.00580 0.00598 1.88203 A28 1.89221 0.00595 0.00000 0.00760 0.00751 1.89973 A29 1.93840 -0.00352 0.00000 -0.02371 -0.02398 1.91442 A30 1.90525 -0.00669 0.00000 0.00065 0.00081 1.90606 A31 1.82455 0.00513 0.00000 0.00731 0.00732 1.83187 A32 1.38171 0.03016 0.00000 0.00612 0.00582 1.38753 A33 1.39759 0.02887 0.00000 0.01160 0.01105 1.40864 A34 1.87473 0.01373 0.00000 0.01001 0.00982 1.88455 A35 2.27444 -0.02618 0.00000 -0.02190 -0.02165 2.25279 A36 2.13391 0.01237 0.00000 0.01225 0.01186 2.14577 A37 1.40541 0.04243 0.00000 0.06151 0.06170 1.46711 A38 1.93003 -0.01313 0.00000 0.00028 -0.00009 1.92995 A39 1.31065 -0.00133 0.00000 -0.00866 -0.00773 1.30292 A40 2.53195 0.01623 0.00000 0.01239 0.01236 2.54430 A41 0.81814 0.03102 0.00000 0.00982 0.01008 0.82822 A42 1.88786 -0.00720 0.00000 -0.00564 -0.00605 1.88181 A43 2.14803 0.00243 0.00000 -0.01713 -0.01823 2.12980 A44 2.24144 0.00798 0.00000 0.02960 0.02910 2.27054 A45 1.93222 -0.02789 0.00000 -0.01188 -0.01213 1.92009 A46 1.43158 0.04927 0.00000 0.02468 0.02493 1.45651 A47 1.32800 -0.00247 0.00000 0.01482 0.01505 1.34305 A48 1.89700 0.00003 0.00000 -0.00150 -0.00137 1.89564 A49 2.25069 0.00170 0.00000 -0.00214 -0.00230 2.24839 A50 2.13424 -0.00075 0.00000 0.00516 0.00473 2.13897 A51 1.87085 -0.00534 0.00000 -0.00149 -0.00162 1.86924 A52 2.27404 0.00756 0.00000 0.00709 0.00715 2.28119 A53 2.13819 -0.00212 0.00000 -0.00569 -0.00563 2.13255 A54 1.89399 -0.00114 0.00000 -0.00121 -0.00134 1.89265 A55 0.92945 0.02497 0.00000 -0.00606 -0.00584 0.92361 D1 3.13108 0.00032 0.00000 -0.02124 -0.02128 3.10979 D2 0.04657 -0.02954 0.00000 -0.06631 -0.06638 -0.01982 D3 1.19326 0.01493 0.00000 -0.01498 -0.01488 1.17839 D4 0.01103 0.00278 0.00000 0.01217 0.01212 0.02315 D5 -3.07348 -0.02708 0.00000 -0.03289 -0.03298 -3.10646 D6 -1.92678 0.01740 0.00000 0.01844 0.01853 -1.90826 D7 0.01637 0.00291 0.00000 -0.01320 -0.01317 0.00320 D8 -3.12165 0.00384 0.00000 0.03243 0.03255 -3.08910 D9 3.13690 0.00054 0.00000 -0.04596 -0.04604 3.09086 D10 -0.00113 0.00146 0.00000 -0.00033 -0.00031 -0.00144 D11 -0.05701 0.02357 0.00000 0.07414 0.07428 0.01727 D12 2.11844 0.01962 0.00000 0.04996 0.04976 2.16820 D13 -2.20164 0.03072 0.00000 0.06490 0.06494 -2.13670 D14 3.13954 -0.00490 0.00000 0.03082 0.03087 -3.11277 D15 -0.96819 -0.00884 0.00000 0.00664 0.00635 -0.96184 D16 0.99492 0.00226 0.00000 0.02159 0.02153 1.01645 D17 -1.32710 -0.02072 0.00000 0.02255 0.02258 -1.30452 D18 0.84835 -0.02466 0.00000 -0.00163 -0.00194 0.84641 D19 2.81146 -0.01356 0.00000 0.01332 0.01324 2.82470 D20 -1.01386 -0.00951 0.00000 0.02735 0.02714 -0.98671 D21 0.85426 0.00875 0.00000 0.03481 0.03461 0.88887 D22 3.05651 -0.01135 0.00000 0.02507 0.02507 3.08158 D23 -3.13083 -0.00696 0.00000 0.02151 0.02141 -3.10942 D24 -1.26271 0.01130 0.00000 0.02897 0.02888 -1.23383 D25 0.93954 -0.00881 0.00000 0.01923 0.01933 0.95887 D26 1.18430 -0.01964 0.00000 0.00900 0.00893 1.19323 D27 3.05242 -0.00138 0.00000 0.01646 0.01640 3.06882 D28 -1.02852 -0.02148 0.00000 0.00672 0.00686 -1.02166 D29 3.13881 -0.00205 0.00000 0.03194 0.03198 -3.11240 D30 -0.00644 -0.00300 0.00000 -0.01471 -0.01468 -0.02111 D31 -0.06448 0.02753 0.00000 0.07957 0.07969 0.01521 D32 3.07346 0.02657 0.00000 0.03292 0.03304 3.10650 D33 -1.19691 -0.00798 0.00000 0.00753 0.00754 -1.18937 D34 1.94103 -0.00894 0.00000 -0.03912 -0.03911 1.90192 D35 -2.13811 -0.02558 0.00000 -0.02879 -0.02887 -2.16698 D36 2.19900 -0.02502 0.00000 -0.04852 -0.04862 2.15038 D37 0.04774 -0.03006 0.00000 -0.06344 -0.06352 -0.01579 D38 0.94445 0.00290 0.00000 0.01670 0.01677 0.96122 D39 -1.00162 0.00346 0.00000 -0.00303 -0.00298 -1.00461 D40 3.13030 -0.00157 0.00000 -0.01795 -0.01789 3.11241 D41 -0.88719 0.00880 0.00000 0.04376 0.04338 -0.84381 D42 -2.83327 0.00936 0.00000 0.02403 0.02363 -2.80963 D43 1.29866 0.00432 0.00000 0.00911 0.00873 1.30739 D44 -0.84891 -0.01289 0.00000 -0.01083 -0.01020 -0.85911 D45 1.00044 -0.00518 0.00000 0.00421 0.00503 1.00547 D46 -3.08457 0.00374 0.00000 0.03351 0.03411 -3.05047 D47 1.26910 -0.01196 0.00000 -0.00378 -0.00375 1.26535 D48 3.11845 -0.00425 0.00000 0.01125 0.01148 3.12993 D49 -0.96656 0.00467 0.00000 0.04055 0.04056 -0.92600 D50 -3.05956 -0.01651 0.00000 0.01617 0.01559 -3.04397 D51 -1.21021 -0.00880 0.00000 0.03120 0.03082 -1.17938 D52 0.98796 0.00012 0.00000 0.06051 0.05990 1.04786 D53 0.33630 0.00830 0.00000 -0.01514 -0.01583 0.32047 D54 2.33266 0.00964 0.00000 0.00111 0.00071 2.33336 D55 -1.89631 0.01343 0.00000 0.00285 0.00240 -1.89391 D56 0.01125 0.00514 0.00000 -0.01122 -0.01121 0.00004 D57 -2.13150 0.00497 0.00000 -0.00228 -0.00228 -2.13378 D58 2.14896 0.00465 0.00000 0.00178 0.00173 2.15069 D59 2.16416 0.00575 0.00000 -0.02792 -0.02785 2.13632 D60 0.02141 0.00558 0.00000 -0.01898 -0.01892 0.00249 D61 -1.98131 0.00525 0.00000 -0.01492 -0.01491 -1.99622 D62 -2.12651 0.00342 0.00000 -0.02592 -0.02596 -2.15247 D63 2.01392 0.00325 0.00000 -0.01699 -0.01703 1.99689 D64 0.01120 0.00292 0.00000 -0.01293 -0.01303 -0.00182 D65 1.26886 -0.00200 0.00000 0.03774 0.03827 1.30713 D66 -1.39241 0.01784 0.00000 0.02414 0.02427 -1.36814 D67 -1.80127 0.02664 0.00000 0.03892 0.03875 -1.76253 D68 0.82976 0.01333 0.00000 0.01634 0.01627 0.84603 D69 0.42090 0.02213 0.00000 0.03112 0.03074 0.45164 D70 2.88223 0.00663 0.00000 0.00957 0.00956 2.89178 D71 2.47337 0.01543 0.00000 0.02434 0.02403 2.49740 D72 0.94048 -0.00665 0.00000 0.02829 0.02859 0.96907 D73 1.87402 0.01363 0.00000 0.00906 0.00874 1.88276 D74 1.90836 -0.00718 0.00000 -0.01727 -0.01722 1.89114 D75 0.67690 0.02663 0.00000 -0.04118 -0.04158 0.63532 D76 0.01146 -0.00610 0.00000 -0.03577 -0.03563 -0.02417 D77 3.04582 0.02366 0.00000 0.02877 0.02741 3.07323 D78 -1.24861 -0.01251 0.00000 0.01061 0.01067 -1.23794 D79 -2.48008 0.02130 0.00000 -0.01330 -0.01369 -2.49377 D80 3.13767 -0.01144 0.00000 -0.00789 -0.00774 3.12993 D81 -0.11115 0.01832 0.00000 0.05665 0.05530 -0.05585 D82 0.00467 0.00437 0.00000 0.03447 0.03441 0.03908 D83 -3.12306 0.00959 0.00000 0.00970 0.00897 -3.11408 D84 0.32818 0.00843 0.00000 -0.02341 -0.02355 0.30463 D85 -2.83077 0.00235 0.00000 0.00797 0.00798 -2.82279 D86 0.01130 0.01053 0.00000 -0.02105 -0.02107 -0.00977 D87 -1.53078 -0.03544 0.00000 -0.04421 -0.04440 -1.57517 D88 1.55721 -0.01446 0.00000 -0.01152 -0.01152 1.54568 D89 -2.65786 -0.00073 0.00000 0.00348 0.00317 -2.65469 D90 0.43012 0.02025 0.00000 0.03616 0.03604 0.46616 D91 1.52020 0.05110 0.00000 0.04536 0.04539 1.56558 D92 -0.02187 0.00513 0.00000 0.02221 0.02206 0.00019 D93 3.06611 0.02611 0.00000 0.05489 0.05493 3.12104 D94 -1.50667 0.01979 0.00000 -0.01973 -0.02036 -1.52703 D95 -3.04874 -0.02618 0.00000 -0.04289 -0.04369 -3.09242 D96 0.03925 -0.00520 0.00000 -0.01020 -0.01082 0.02843 D97 -1.88151 0.01163 0.00000 0.00349 0.00353 -1.87798 D98 1.24478 0.01928 0.00000 -0.00306 -0.00285 1.24193 D99 0.02510 -0.00258 0.00000 -0.00137 -0.00145 0.02365 D100 -3.13180 0.00507 0.00000 -0.00792 -0.00782 -3.13962 D101 -3.06718 -0.02196 0.00000 -0.03118 -0.03159 -3.09877 D102 0.05911 -0.01432 0.00000 -0.03773 -0.03796 0.02114 D103 -0.01734 -0.00143 0.00000 -0.02157 -0.02128 -0.03862 D104 3.13809 -0.00845 0.00000 -0.01578 -0.01570 3.12239 Item Value Threshold Converged? Maximum Force 0.123368 0.000450 NO RMS Force 0.020761 0.000300 NO Maximum Displacement 0.125832 0.001800 NO RMS Displacement 0.034517 0.001200 NO Predicted change in Energy=-5.247062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456929 3.689912 -0.899721 2 6 0 -0.376274 3.341931 -1.617338 3 6 0 -0.198303 3.980271 1.172572 4 6 0 -1.367595 4.011756 0.514713 5 1 0 -2.440432 3.687300 -1.362576 6 1 0 -0.468707 3.076309 -2.667579 7 1 0 -0.150400 4.197271 2.237109 8 1 0 -2.287845 4.237015 1.047217 9 6 0 1.106950 3.630409 0.498201 10 1 0 1.553211 2.791734 1.040002 11 1 0 1.811678 4.460968 0.650373 12 6 0 1.012826 3.284118 -1.013676 13 1 0 1.414647 2.274236 -1.188573 14 1 0 1.674601 3.954978 -1.580376 15 6 0 -1.609761 1.903280 1.413262 16 6 0 -0.229668 1.794956 0.895357 17 6 0 -0.302925 1.487828 -0.400351 18 6 0 -1.732570 1.383204 -0.782021 19 8 0 -2.483589 1.677224 0.356264 20 1 0 0.628585 1.991269 1.513307 21 1 0 0.496285 1.346836 -1.106096 22 8 0 -1.982325 2.151354 2.525703 23 8 0 -2.243756 1.127034 -1.835820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343085 0.000000 3 C 2.441893 2.867534 0.000000 4 C 1.453337 2.444795 1.342018 0.000000 5 H 1.086978 2.108300 3.397050 2.186428 0.000000 6 H 2.116226 1.087247 3.954368 3.436574 2.442139 7 H 3.435714 3.954666 1.087484 2.117221 4.296749 8 H 2.186392 3.399283 2.108984 1.086812 2.476403 9 C 2.920822 2.599746 1.510254 2.503812 4.006202 10 H 3.691908 3.329727 2.120848 3.208659 4.745904 11 H 3.698798 3.343934 2.131617 3.213717 4.767701 12 C 2.505463 1.515701 2.594445 2.920931 3.494178 13 H 3.214580 2.128664 3.329740 3.696083 4.109582 14 H 3.215592 2.140861 3.329735 3.694263 4.129478 15 C 2.926653 3.574317 2.522704 2.304714 3.402649 16 C 2.884325 2.954363 2.203050 2.520708 3.683301 17 C 2.535797 2.219038 2.949119 2.888092 3.214419 18 C 2.326098 2.524659 3.594323 2.953643 2.479309 19 O 2.585042 3.332736 3.345581 2.592410 2.645124 20 H 3.613510 3.554570 2.180819 3.010696 4.534986 21 H 3.057391 2.236768 3.551023 3.633575 3.764022 22 O 3.791666 4.600180 2.891130 2.807680 4.205676 23 O 2.839669 2.905338 4.623339 3.822863 2.611054 6 7 8 9 10 6 H 0.000000 7 H 5.041214 0.000000 8 H 4.296069 2.446649 0.000000 9 C 3.579369 2.219474 3.491994 0.000000 10 H 4.232646 2.512149 4.103974 1.093650 0.000000 11 H 4.257492 2.537128 4.124770 1.099830 1.733481 12 C 2.230139 3.571351 4.006211 1.553882 2.179920 13 H 2.525431 4.228798 4.749706 2.186113 2.292062 14 H 2.558875 4.238222 4.762853 2.179003 2.869538 15 C 4.396733 2.840924 2.457663 3.346764 3.306519 16 C 3.793879 2.752762 3.197312 2.305031 2.047718 17 C 2.773279 3.784249 3.686921 2.717682 2.687011 18 C 2.831834 4.420110 3.434920 3.840804 4.012490 19 O 3.893689 3.915607 2.658620 4.089872 4.243275 20 H 4.456587 2.448908 3.710280 1.986468 1.311372 21 H 2.522006 4.440743 4.554258 2.856814 2.794738 22 O 5.487874 2.761342 2.574732 3.980200 3.888111 23 O 2.764470 5.513369 4.240970 4.789757 5.045646 11 12 13 14 15 11 H 0.000000 12 C 2.189110 0.000000 13 H 2.884641 1.100868 0.000000 14 H 2.291518 1.099612 1.745273 0.000000 15 C 4.339357 3.830758 4.006769 4.894729 0.000000 16 C 3.366710 2.721361 2.697452 3.797524 1.478044 17 C 3.796726 2.309551 2.046896 3.374891 2.273679 18 C 4.907757 3.347288 3.296088 4.342834 2.259387 19 O 5.126895 4.084577 4.235468 5.121453 1.389936 20 H 2.871198 2.864393 2.828095 3.810666 2.242308 21 H 3.809628 2.007092 1.307770 2.900996 3.330499 22 O 4.821373 4.772975 5.034915 5.786713 1.199112 23 O 5.808857 3.991774 3.888305 4.839012 3.400154 16 17 18 19 20 16 C 0.000000 17 C 1.333625 0.000000 18 C 2.289509 1.483409 0.000000 19 O 2.320483 2.315952 1.395052 0.000000 20 H 1.075639 2.187065 3.348630 3.335116 0.000000 21 H 2.175692 1.075495 2.252585 3.335761 2.700754 22 O 2.420093 3.438378 3.404918 2.276517 2.804892 23 O 3.458613 2.440814 1.198928 2.272766 4.495987 21 22 23 21 H 0.000000 22 O 4.469980 0.000000 23 O 2.844053 4.487813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.285084 0.725514 1.370390 2 6 0 1.070255 1.471061 0.575692 3 6 0 1.183128 -1.394183 0.555993 4 6 0 0.340577 -0.726721 1.359495 5 1 0 -0.452659 1.204418 2.009067 6 1 0 0.992792 2.555543 0.577573 7 1 0 1.194949 -2.481467 0.538799 8 1 0 -0.357020 -1.270074 1.991387 9 6 0 2.144142 -0.696400 -0.376969 10 1 0 1.959717 -1.065129 -1.389934 11 1 0 3.164295 -1.034798 -0.143728 12 6 0 2.084658 0.856317 -0.367934 13 1 0 1.868212 1.225094 -1.382363 14 1 0 3.080783 1.255141 -0.127473 15 6 0 -1.169293 -1.164755 -0.325772 16 6 0 -0.033334 -0.671759 -1.132721 17 6 0 -0.084101 0.660890 -1.137555 18 6 0 -1.254083 1.093023 -0.334495 19 8 0 -1.860095 -0.061473 0.161548 20 1 0 0.689627 -1.339038 -1.567539 21 1 0 0.586613 1.359486 -1.605311 22 8 0 -1.489233 -2.294355 -0.081821 23 8 0 -1.666860 2.189941 -0.081881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298395 1.1276191 0.7840216 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 862.1320541624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 0.002428 -0.013758 0.033275 Ang= 4.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.536193483 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D+02 6.48D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D+01 7.27D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-01 7.60D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-03 6.55D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D-06 2.51D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D-09 8.77D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.67D-12 1.70D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.48D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 101.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.013680839 0.050012891 0.009771052 2 6 0.019157923 0.007924684 0.002404893 3 6 0.018250955 0.007480050 -0.005282929 4 6 -0.016645269 0.042313221 -0.030685729 5 1 0.002051340 0.003364556 0.000786649 6 1 -0.000683881 -0.002320602 0.001234128 7 1 -0.001632689 -0.002500850 0.000039750 8 1 0.001994248 0.002793578 -0.002354183 9 6 0.031467105 0.038861844 -0.006872958 10 1 0.022571589 0.026029863 -0.010724334 11 1 -0.000876412 0.004669317 -0.004522025 12 6 0.030720848 0.033401847 -0.016293378 13 1 0.021571281 0.032832889 -0.004758455 14 1 -0.000930483 0.005210235 0.000671365 15 6 0.007930088 -0.027288685 0.014485329 16 6 -0.028745281 -0.046820256 0.035511749 17 6 -0.027019019 -0.058762874 -0.011405748 18 6 0.006932424 -0.027866366 0.002706697 19 8 -0.005995351 -0.005140233 0.001706147 20 1 -0.024859279 -0.036073764 0.009947046 21 1 -0.025099315 -0.034006460 0.008189629 22 8 -0.010011981 -0.005429237 0.010041756 23 8 -0.006468002 -0.008685645 -0.004596451 ------------------------------------------------------------------- Cartesian Forces: Max 0.058762874 RMS 0.020591047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097023326 RMS 0.015910146 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00564 -0.00401 0.00462 0.00740 0.00895 Eigenvalues --- 0.01277 0.01443 0.01550 0.01586 0.01738 Eigenvalues --- 0.01887 0.02054 0.02205 0.02368 0.02440 Eigenvalues --- 0.02849 0.03011 0.03407 0.03541 0.03767 Eigenvalues --- 0.03986 0.04262 0.04504 0.04914 0.05154 Eigenvalues --- 0.05713 0.06417 0.06984 0.08034 0.09548 Eigenvalues --- 0.09821 0.10510 0.12363 0.12455 0.12927 Eigenvalues --- 0.14365 0.16302 0.17602 0.18864 0.22253 Eigenvalues --- 0.23963 0.24805 0.24931 0.25402 0.26357 Eigenvalues --- 0.28357 0.28802 0.31459 0.32137 0.32504 Eigenvalues --- 0.32786 0.33659 0.35479 0.36053 0.36136 Eigenvalues --- 0.36158 0.36304 0.39124 0.47029 0.52310 Eigenvalues --- 0.53096 0.83413 0.926561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R18 R6 R15 D28 1 0.48361 0.34065 0.18211 0.17358 0.14906 D22 D25 D86 D35 D41 1 0.13308 0.13130 -0.12900 0.12762 0.12502 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8687 Tangent TS vect // Eig F Eigenval 1 R1 0.04393 -0.03443 0.00405 -0.00401 2 R2 -0.05275 0.06280 0.00064 -0.00564 3 R3 -0.00025 -0.00060 0.00297 0.00462 4 R4 0.00161 0.00223 -0.00733 0.00740 5 R5 -0.00645 -0.00850 0.00145 0.00895 6 R6 -0.37273 0.27923 -0.00503 0.01277 7 R7 0.04286 -0.03654 -0.00148 0.01443 8 R8 0.00155 0.00190 0.00174 0.01550 9 R9 -0.00334 -0.02248 -0.00212 0.01586 10 R10 -0.38625 0.39291 -0.00685 0.01738 11 R11 -0.00021 -0.00094 -0.00040 0.01887 12 R12 -0.00607 -0.00461 0.00065 0.02054 13 R13 -0.00171 0.00162 0.00394 0.02205 14 R14 -0.01543 0.02075 0.00349 0.02368 15 R15 0.21107 -0.18910 0.00180 0.02440 16 R16 -0.01823 -0.00462 0.00277 0.02849 17 R17 -0.00165 -0.00059 -0.00399 0.03011 18 R18 0.09549 -0.06975 -0.00656 0.03407 19 R19 0.08244 -0.16366 -0.00477 0.03541 20 R20 -0.00531 -0.00013 -0.00020 0.03767 21 R21 0.01283 0.01245 -0.00272 0.03986 22 R22 -0.00497 0.00182 0.00005 0.04262 23 R23 0.06487 -0.03853 -0.01159 0.04504 24 R24 -0.00654 -0.00631 -0.01089 0.04914 25 R25 0.00562 0.00001 0.01134 0.05154 26 R26 0.00601 -0.00246 0.00034 0.05713 27 R27 0.01073 -0.00374 -0.00599 0.06417 28 R28 -0.00037 0.00037 0.00354 0.06984 29 A1 -0.00970 -0.00413 0.02556 0.08034 30 A2 -0.00148 0.01335 0.02337 0.09548 31 A3 0.01127 -0.00379 0.00652 0.09821 32 A4 -0.01424 -0.00478 0.01283 0.10510 33 A5 0.01294 0.00673 0.00362 0.12363 34 A6 0.04525 -0.07103 -0.01404 0.12455 35 A7 0.00288 -0.00299 0.01494 0.12927 36 A8 0.01953 0.03339 0.03954 0.14365 37 A9 0.07019 -0.03959 0.03123 0.16302 38 A10 -0.01445 -0.00102 -0.02145 0.17602 39 A11 0.01506 0.00750 -0.06497 0.18864 40 A12 0.04562 -0.08437 -0.03178 0.22253 41 A13 0.00120 -0.00778 0.04126 0.23963 42 A14 0.01476 0.05914 0.04506 0.24805 43 A15 0.07309 -0.05743 0.02181 0.24931 44 A16 -0.01071 -0.00450 0.01265 0.25402 45 A17 0.01188 -0.00074 0.04250 0.26357 46 A18 -0.00115 0.01088 0.00640 0.28357 47 A19 -0.00492 0.01207 -0.00017 0.28802 48 A20 -0.00048 -0.01957 0.08803 0.31459 49 A21 -0.00798 0.00408 0.07824 0.32137 50 A22 0.01238 -0.01921 -0.02114 0.32504 51 A23 -0.00237 0.02943 0.01781 0.32786 52 A24 0.00535 -0.00924 0.07375 0.33659 53 A25 -0.05431 0.02638 -0.04463 0.35479 54 A26 -0.00421 -0.00425 -0.00312 0.36053 55 A27 -0.01285 0.00009 0.00457 0.36136 56 A28 -0.00222 -0.01350 -0.00079 0.36158 57 A29 0.00181 0.03462 -0.03510 0.36304 58 A30 0.00597 -0.00603 -0.06687 0.39124 59 A31 0.01309 -0.01194 0.03861 0.47029 60 A32 -0.07755 0.06058 0.02665 0.52310 61 A33 -0.02735 0.02300 0.00711 0.53096 62 A34 -0.00127 -0.00501 -0.00956 0.83413 63 A35 -0.00380 0.01141 0.01357 0.92656 64 A36 0.00503 -0.00568 0.000001000.00000 65 A37 0.06972 -0.08846 0.000001000.00000 66 A38 0.02052 -0.03015 0.000001000.00000 67 A39 0.07075 -0.03913 0.000001000.00000 68 A40 0.06971 -0.06395 0.000001000.00000 69 A41 0.00727 0.00716 0.000001000.00000 70 A42 -0.00368 0.00730 0.000001000.00000 71 A43 0.02523 0.01371 0.000001000.00000 72 A44 -0.01354 -0.02916 0.000001000.00000 73 A45 0.01705 -0.01752 0.000001000.00000 74 A46 0.06320 -0.02853 0.000001000.00000 75 A47 0.07572 -0.04324 0.000001000.00000 76 A48 -0.00493 0.00672 0.000001000.00000 77 A49 -0.01424 -0.00292 0.000001000.00000 78 A50 0.02250 -0.00575 0.000001000.00000 79 A51 -0.00481 -0.00076 0.000001000.00000 80 A52 0.00063 -0.00603 0.000001000.00000 81 A53 0.00422 0.00741 0.000001000.00000 82 A54 0.01497 -0.00544 0.000001000.00000 83 A55 -0.00329 0.02689 0.000001000.00000 84 D1 -0.00315 0.08370 0.000001000.00000 85 D2 -0.16499 0.18901 0.000001000.00000 86 D3 -0.05158 0.08904 0.000001000.00000 87 D4 -0.00524 -0.03455 0.000001000.00000 88 D5 -0.16707 0.07076 0.000001000.00000 89 D6 -0.05367 -0.02921 0.000001000.00000 90 D7 -0.00034 0.01396 0.000001000.00000 91 D8 -0.00064 -0.11796 0.000001000.00000 92 D9 0.00134 0.13055 0.000001000.00000 93 D10 0.00104 -0.00137 0.000001000.00000 94 D11 0.15679 -0.19176 0.000001000.00000 95 D12 0.14609 -0.14921 0.000001000.00000 96 D13 0.15371 -0.16983 0.000001000.00000 97 D14 0.00084 -0.09019 0.000001000.00000 98 D15 -0.00986 -0.04764 0.000001000.00000 99 D16 -0.00224 -0.06826 0.000001000.00000 100 D17 0.05427 -0.06964 0.000001000.00000 101 D18 0.04357 -0.02710 0.000001000.00000 102 D19 0.05119 -0.04771 0.000001000.00000 103 D20 0.01490 -0.06228 0.000001000.00000 104 D21 0.03141 -0.06489 0.000001000.00000 105 D22 0.00902 -0.04729 0.000001000.00000 106 D23 0.01002 -0.03554 0.000001000.00000 107 D24 0.02653 -0.03815 0.000001000.00000 108 D25 0.00414 -0.02055 0.000001000.00000 109 D26 -0.00749 -0.01676 0.000001000.00000 110 D27 0.00902 -0.01937 0.000001000.00000 111 D28 -0.01337 -0.00177 0.000001000.00000 112 D29 0.00497 -0.08787 0.000001000.00000 113 D30 0.00563 0.04641 0.000001000.00000 114 D31 0.16541 -0.20280 0.000001000.00000 115 D32 0.16606 -0.06851 0.000001000.00000 116 D33 0.04818 -0.07064 0.000001000.00000 117 D34 0.04884 0.06365 0.000001000.00000 118 D35 -0.14247 0.12681 0.000001000.00000 119 D36 -0.15419 0.15276 0.000001000.00000 120 D37 -0.15508 0.17788 0.000001000.00000 121 D38 0.01115 0.01671 0.000001000.00000 122 D39 -0.00057 0.04267 0.000001000.00000 123 D40 -0.00146 0.06779 0.000001000.00000 124 D41 -0.03772 -0.02603 0.000001000.00000 125 D42 -0.04944 -0.00007 0.000001000.00000 126 D43 -0.05034 0.02504 0.000001000.00000 127 D44 -0.02812 0.04300 0.000001000.00000 128 D45 -0.00680 0.01874 0.000001000.00000 129 D46 -0.00389 -0.02100 0.000001000.00000 130 D47 -0.02452 0.01975 0.000001000.00000 131 D48 -0.00321 -0.00451 0.000001000.00000 132 D49 -0.00030 -0.04425 0.000001000.00000 133 D50 -0.00754 -0.01254 0.000001000.00000 134 D51 0.01378 -0.03680 0.000001000.00000 135 D52 0.01669 -0.07654 0.000001000.00000 136 D53 -0.03101 0.04454 0.000001000.00000 137 D54 -0.02776 0.01829 0.000001000.00000 138 D55 -0.01599 0.01127 0.000001000.00000 139 D56 -0.00169 0.01374 0.000001000.00000 140 D57 0.01700 -0.01086 0.000001000.00000 141 D58 -0.00292 -0.01218 0.000001000.00000 142 D59 -0.01591 0.05615 0.000001000.00000 143 D60 0.00278 0.03155 0.000001000.00000 144 D61 -0.01714 0.03023 0.000001000.00000 145 D62 0.00059 0.04444 0.000001000.00000 146 D63 0.01928 0.01984 0.000001000.00000 147 D64 -0.00064 0.01852 0.000001000.00000 148 D65 -0.03366 -0.01338 0.000001000.00000 149 D66 0.04699 -0.03935 0.000001000.00000 150 D67 0.05390 -0.04838 0.000001000.00000 151 D68 0.03407 -0.02142 0.000001000.00000 152 D69 0.04098 -0.03045 0.000001000.00000 153 D70 0.04898 -0.01813 0.000001000.00000 154 D71 0.05589 -0.02716 0.000001000.00000 155 D72 0.09133 -0.13549 0.000001000.00000 156 D73 -0.06059 0.05073 0.000001000.00000 157 D74 0.04355 0.01420 0.000001000.00000 158 D75 -0.08580 0.19103 0.000001000.00000 159 D76 0.00081 0.07274 0.000001000.00000 160 D77 0.17179 -0.10278 0.000001000.00000 161 D78 0.04681 -0.05101 0.000001000.00000 162 D79 -0.08255 0.12582 0.000001000.00000 163 D80 0.00406 0.00753 0.000001000.00000 164 D81 0.17504 -0.16799 0.000001000.00000 165 D82 -0.00479 -0.07400 0.000001000.00000 166 D83 -0.00787 -0.01352 0.000001000.00000 167 D84 -0.07657 0.10002 0.000001000.00000 168 D85 -0.07283 0.02608 0.000001000.00000 169 D86 -0.00487 0.02869 0.000001000.00000 170 D87 -0.07931 0.06396 0.000001000.00000 171 D88 0.10452 -0.04388 0.000001000.00000 172 D89 -0.11315 0.08526 0.000001000.00000 173 D90 0.07068 -0.02258 0.000001000.00000 174 D91 0.07818 -0.07702 0.000001000.00000 175 D92 0.00374 -0.04176 0.000001000.00000 176 D93 0.18757 -0.14959 0.000001000.00000 177 D94 -0.11268 0.11591 0.000001000.00000 178 D95 -0.18711 0.15117 0.000001000.00000 179 D96 -0.00329 0.04334 0.000001000.00000 180 D97 -0.04506 0.02516 0.000001000.00000 181 D98 -0.04303 0.05864 0.000001000.00000 182 D99 -0.00704 -0.00240 0.000001000.00000 183 D100 -0.00500 0.03108 0.000001000.00000 184 D101 -0.17645 0.09725 0.000001000.00000 185 D102 -0.17441 0.13073 0.000001000.00000 186 D103 0.00703 0.04883 0.000001000.00000 187 D104 0.00525 0.01904 0.000001000.00000 RFO step: Lambda0=2.517043058D-03 Lambda=-1.21611559D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03189351 RMS(Int)= 0.00040119 Iteration 2 RMS(Cart)= 0.00039139 RMS(Int)= 0.00021913 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53806 0.01789 0.00000 0.01263 0.01240 2.55046 R2 2.74641 -0.02351 0.00000 -0.02024 -0.02026 2.72615 R3 2.05409 -0.00220 0.00000 -0.00028 -0.00028 2.05381 R4 2.05460 -0.00057 0.00000 -0.00051 -0.00051 2.05408 R5 2.86426 0.01301 0.00000 -0.00211 -0.00226 2.86200 R6 4.19337 0.09067 0.00000 0.07220 0.07219 4.26556 R7 2.53605 0.01619 0.00000 0.01376 0.01397 2.55002 R8 2.05505 -0.00053 0.00000 -0.00013 -0.00013 2.05492 R9 2.85397 -0.00532 0.00000 0.00431 0.00438 2.85834 R10 4.16316 0.09702 0.00000 0.01293 0.01339 4.17655 R11 2.05378 -0.00226 0.00000 -0.00043 -0.00043 2.05335 R12 2.06670 -0.01393 0.00000 -0.00423 -0.00428 2.06242 R13 2.07838 0.00234 0.00000 -0.00082 -0.00082 2.07756 R14 2.93641 -0.01417 0.00000 -0.00914 -0.00926 2.92715 R15 7.34747 0.03297 0.00000 0.13412 0.13408 7.48155 R16 2.08034 -0.00514 0.00000 -0.00362 -0.00407 2.07626 R17 2.07797 0.00227 0.00000 0.00042 0.00042 2.07839 R18 5.09745 0.04447 0.00000 0.15119 0.15122 5.24866 R19 5.34432 0.01194 0.00000 0.18330 0.18349 5.52782 R20 2.79310 -0.02007 0.00000 -0.00837 -0.00834 2.78476 R21 2.62660 0.00561 0.00000 -0.00249 -0.00251 2.62409 R22 2.26599 -0.00513 0.00000 -0.00073 -0.00079 2.26520 R23 2.52019 0.02595 0.00000 0.01482 0.01467 2.53485 R24 2.03266 -0.01601 0.00000 -0.00310 -0.00336 2.02930 R25 2.80324 0.00331 0.00000 -0.00321 -0.00321 2.80003 R26 2.03239 -0.01957 0.00000 -0.00430 -0.00430 2.02809 R27 2.63627 0.00496 0.00000 0.00718 0.00714 2.64341 R28 2.26565 0.00866 0.00000 0.00085 0.00085 2.26650 A1 2.12695 -0.00406 0.00000 -0.00089 -0.00131 2.12563 A2 2.09425 0.00279 0.00000 -0.00250 -0.00238 2.09186 A3 2.06073 0.00115 0.00000 0.00241 0.00253 2.06326 A4 2.10716 -0.00577 0.00000 -0.00261 -0.00249 2.10467 A5 2.13469 0.00457 0.00000 0.00190 0.00100 2.13569 A6 1.52082 0.01720 0.00000 0.02066 0.02069 1.54152 A7 2.04127 0.00143 0.00000 0.00109 0.00127 2.04255 A8 1.90545 -0.01824 0.00000 -0.01429 -0.01441 1.89105 A9 1.28639 0.01968 0.00000 0.02354 0.02360 1.30999 A10 2.11012 -0.00380 0.00000 -0.00209 -0.00208 2.10804 A11 2.14072 0.01332 0.00000 0.00286 0.00195 2.14268 A12 1.51996 0.01566 0.00000 0.02617 0.02611 1.54607 A13 2.03226 -0.00926 0.00000 -0.00032 -0.00007 2.03219 A14 1.89836 -0.01169 0.00000 -0.02736 -0.02737 1.87100 A15 1.29358 0.01697 0.00000 0.03156 0.03182 1.32541 A16 2.12403 -0.00713 0.00000 -0.00291 -0.00295 2.12108 A17 2.06089 0.00266 0.00000 0.00293 0.00275 2.06363 A18 2.09722 0.00442 0.00000 -0.00129 -0.00146 2.09576 A19 1.88504 0.00303 0.00000 0.00051 0.00038 1.88542 A20 1.89343 0.00085 0.00000 0.00500 0.00518 1.89860 A21 2.01943 -0.00415 0.00000 -0.00331 -0.00364 2.01579 A22 1.82255 -0.00213 0.00000 0.00731 0.00724 1.82979 A23 1.91329 -0.00224 0.00000 -0.01319 -0.01304 1.90025 A24 1.91955 0.00479 0.00000 0.00484 0.00493 1.92448 A25 1.51533 0.02474 0.00000 0.01062 0.01039 1.52572 A26 2.02030 -0.00318 0.00000 0.00084 0.00069 2.02099 A27 1.88203 0.00256 0.00000 0.00290 0.00314 1.88517 A28 1.89973 0.00460 0.00000 0.00483 0.00472 1.90444 A29 1.91442 -0.00250 0.00000 -0.01447 -0.01483 1.89959 A30 1.90606 -0.00475 0.00000 0.00161 0.00186 1.90791 A31 1.83187 0.00413 0.00000 0.00481 0.00488 1.83675 A32 1.38753 0.02300 0.00000 -0.00138 -0.00172 1.38581 A33 1.40864 0.02224 0.00000 0.00330 0.00262 1.41126 A34 1.88455 0.00977 0.00000 0.00389 0.00382 1.88837 A35 2.25279 -0.01831 0.00000 -0.01139 -0.01129 2.24150 A36 2.14577 0.00857 0.00000 0.00741 0.00734 2.15312 A37 1.46711 0.03128 0.00000 0.04748 0.04748 1.51459 A38 1.92995 -0.00920 0.00000 -0.00721 -0.00751 1.92243 A39 1.30292 0.00059 0.00000 -0.00155 -0.00092 1.30199 A40 2.54430 0.01264 0.00000 -0.00511 -0.00487 2.53944 A41 0.82822 0.02398 0.00000 0.00074 0.00092 0.82914 A42 1.88181 -0.00549 0.00000 -0.00199 -0.00201 1.87980 A43 2.12980 0.00114 0.00000 -0.00771 -0.00819 2.12161 A44 2.27054 0.00539 0.00000 0.01163 0.01123 2.28177 A45 1.92009 -0.02152 0.00000 -0.00808 -0.00826 1.91183 A46 1.45651 0.03696 0.00000 0.01341 0.01350 1.47002 A47 1.34305 -0.00097 0.00000 0.02159 0.02169 1.36474 A48 1.89564 0.00036 0.00000 -0.00087 -0.00087 1.89477 A49 2.24839 0.00132 0.00000 -0.00939 -0.00950 2.23889 A50 2.13897 -0.00138 0.00000 0.01083 0.01051 2.14948 A51 1.86924 -0.00391 0.00000 -0.00164 -0.00166 1.86758 A52 2.28119 0.00547 0.00000 0.00576 0.00577 2.28697 A53 2.13255 -0.00146 0.00000 -0.00412 -0.00411 2.12844 A54 1.89265 -0.00087 0.00000 -0.00012 -0.00019 1.89247 A55 0.92361 0.01872 0.00000 -0.01157 -0.01149 0.91211 D1 3.10979 -0.00022 0.00000 -0.01451 -0.01458 3.09522 D2 -0.01982 -0.02306 0.00000 -0.05259 -0.05263 -0.07245 D3 1.17839 0.01161 0.00000 -0.00999 -0.00998 1.16841 D4 0.02315 0.00224 0.00000 0.00671 0.00666 0.02981 D5 -3.10646 -0.02060 0.00000 -0.03138 -0.03139 -3.13785 D6 -1.90826 0.01407 0.00000 0.01122 0.01126 -1.89700 D7 0.00320 0.00254 0.00000 -0.01330 -0.01326 -0.01006 D8 -3.08910 0.00366 0.00000 0.01643 0.01654 -3.07256 D9 3.09086 0.00018 0.00000 -0.03427 -0.03431 3.05655 D10 -0.00144 0.00130 0.00000 -0.00454 -0.00451 -0.00595 D11 0.01727 0.01861 0.00000 0.06874 0.06889 0.08615 D12 2.16820 0.01511 0.00000 0.05262 0.05238 2.22058 D13 -2.13670 0.02354 0.00000 0.06211 0.06210 -2.07460 D14 -3.11277 -0.00337 0.00000 0.03203 0.03214 -3.08063 D15 -0.96184 -0.00687 0.00000 0.01591 0.01564 -0.94620 D16 1.01645 0.00156 0.00000 0.02541 0.02535 1.04180 D17 -1.30452 -0.01543 0.00000 0.02626 0.02637 -1.27815 D18 0.84641 -0.01893 0.00000 0.01013 0.00987 0.85628 D19 2.82470 -0.01051 0.00000 0.01963 0.01958 2.84428 D20 -0.98671 -0.00763 0.00000 0.03045 0.03037 -0.95634 D21 0.88887 0.00565 0.00000 0.03420 0.03407 0.92295 D22 3.08158 -0.00911 0.00000 0.03424 0.03425 3.11583 D23 -3.10942 -0.00512 0.00000 0.02766 0.02763 -3.08179 D24 -1.23383 0.00817 0.00000 0.03141 0.03133 -1.20250 D25 0.95887 -0.00659 0.00000 0.03145 0.03151 0.99038 D26 1.19323 -0.01467 0.00000 0.01816 0.01817 1.21140 D27 3.06882 -0.00138 0.00000 0.02192 0.02187 3.09069 D28 -1.02166 -0.01614 0.00000 0.02195 0.02205 -0.99961 D29 -3.11240 -0.00133 0.00000 0.01812 0.01816 -3.09425 D30 -0.02111 -0.00254 0.00000 -0.01210 -0.01207 -0.03318 D31 0.01521 0.02181 0.00000 0.05804 0.05815 0.07336 D32 3.10650 0.02060 0.00000 0.02782 0.02792 3.13443 D33 -1.18937 -0.00603 0.00000 0.00176 0.00178 -1.18759 D34 1.90192 -0.00724 0.00000 -0.02846 -0.02845 1.87347 D35 -2.16698 -0.02031 0.00000 -0.01640 -0.01650 -2.18348 D36 2.15038 -0.01976 0.00000 -0.02763 -0.02771 2.12267 D37 -0.01579 -0.02378 0.00000 -0.03567 -0.03579 -0.05157 D38 0.96122 0.00190 0.00000 0.02184 0.02185 0.98307 D39 -1.00461 0.00245 0.00000 0.01062 0.01065 -0.99396 D40 3.11241 -0.00157 0.00000 0.00257 0.00257 3.11498 D41 -0.84381 0.00598 0.00000 0.03872 0.03844 -0.80537 D42 -2.80963 0.00653 0.00000 0.02750 0.02723 -2.78240 D43 1.30739 0.00251 0.00000 0.01945 0.01915 1.32654 D44 -0.85911 -0.00880 0.00000 0.00339 0.00405 -0.85507 D45 1.00547 -0.00342 0.00000 0.01837 0.01893 1.02441 D46 -3.05047 0.00303 0.00000 0.03082 0.03114 -3.01933 D47 1.26535 -0.00884 0.00000 0.00669 0.00691 1.27226 D48 3.12993 -0.00346 0.00000 0.02167 0.02180 -3.13145 D49 -0.92600 0.00299 0.00000 0.03412 0.03400 -0.89200 D50 -3.04397 -0.01261 0.00000 0.01868 0.01853 -3.02544 D51 -1.17938 -0.00723 0.00000 0.03365 0.03342 -1.14596 D52 1.04786 -0.00078 0.00000 0.04610 0.04563 1.09349 D53 0.32047 0.00478 0.00000 -0.00883 -0.00926 0.31121 D54 2.33336 0.00605 0.00000 0.00061 0.00034 2.33371 D55 -1.89391 0.00941 0.00000 0.00387 0.00368 -1.89023 D56 0.00004 0.00390 0.00000 -0.02507 -0.02502 -0.02498 D57 -2.13378 0.00481 0.00000 -0.01801 -0.01797 -2.15175 D58 2.15069 0.00386 0.00000 -0.01674 -0.01673 2.13396 D59 2.13632 0.00313 0.00000 -0.03731 -0.03733 2.09898 D60 0.00249 0.00403 0.00000 -0.03025 -0.03028 -0.02778 D61 -1.99622 0.00308 0.00000 -0.02898 -0.02904 -2.02526 D62 -2.15247 0.00198 0.00000 -0.03323 -0.03325 -2.18572 D63 1.99689 0.00288 0.00000 -0.02617 -0.02620 1.97070 D64 -0.00182 0.00194 0.00000 -0.02490 -0.02496 -0.02678 D65 1.30713 -0.00160 0.00000 0.03288 0.03321 1.34034 D66 -1.36814 0.01418 0.00000 0.01823 0.01828 -1.34986 D67 -1.76253 0.02032 0.00000 0.03277 0.03247 -1.73006 D68 0.84603 0.01027 0.00000 0.01158 0.01143 0.85745 D69 0.45164 0.01641 0.00000 0.02612 0.02561 0.47725 D70 2.89178 0.00574 0.00000 0.00905 0.00902 2.90081 D71 2.49740 0.01189 0.00000 0.02359 0.02320 2.52060 D72 0.96907 -0.00619 0.00000 0.01149 0.01167 0.98075 D73 1.88276 0.01041 0.00000 0.01932 0.01927 1.90203 D74 1.89114 -0.00547 0.00000 -0.00972 -0.00976 1.88138 D75 0.63532 0.02033 0.00000 -0.01186 -0.01192 0.62340 D76 -0.02417 -0.00529 0.00000 -0.01658 -0.01660 -0.04077 D77 3.07323 0.01732 0.00000 0.02533 0.02487 3.09810 D78 -1.23794 -0.00895 0.00000 -0.00094 -0.00096 -1.23890 D79 -2.49377 0.01684 0.00000 -0.00309 -0.00311 -2.49688 D80 3.12993 -0.00878 0.00000 -0.00780 -0.00780 3.12213 D81 -0.05585 0.01384 0.00000 0.03411 0.03367 -0.02219 D82 0.03908 0.00434 0.00000 0.01853 0.01855 0.05763 D83 -3.11408 0.00732 0.00000 0.01025 0.01014 -3.10395 D84 0.30463 0.00626 0.00000 -0.00866 -0.00885 0.29578 D85 -2.82279 0.00235 0.00000 0.00133 0.00121 -2.82158 D86 -0.00977 0.00841 0.00000 -0.03008 -0.02990 -0.03967 D87 -1.57517 -0.02576 0.00000 -0.04202 -0.04186 -1.61703 D88 1.54568 -0.00961 0.00000 -0.01110 -0.01105 1.53464 D89 -2.65469 0.00012 0.00000 0.01472 0.01447 -2.64022 D90 0.46616 0.01627 0.00000 0.04564 0.04528 0.51145 D91 1.56558 0.03828 0.00000 0.01984 0.01988 1.58546 D92 0.00019 0.00411 0.00000 0.00789 0.00791 0.00810 D93 3.12104 0.02026 0.00000 0.03881 0.03873 -3.12342 D94 -1.52703 0.01340 0.00000 -0.02591 -0.02604 -1.55307 D95 -3.09242 -0.02077 0.00000 -0.03785 -0.03800 -3.13043 D96 0.02843 -0.00463 0.00000 -0.00693 -0.00719 0.02124 D97 -1.87798 0.00930 0.00000 0.00744 0.00753 -1.87045 D98 1.24193 0.01461 0.00000 0.00748 0.00767 1.24961 D99 0.02365 -0.00170 0.00000 0.00317 0.00312 0.02677 D100 -3.13962 0.00361 0.00000 0.00321 0.00326 -3.13636 D101 -3.09877 -0.01666 0.00000 -0.02513 -0.02550 -3.12427 D102 0.02114 -0.01135 0.00000 -0.02509 -0.02535 -0.00421 D103 -0.03862 -0.00155 0.00000 -0.01364 -0.01358 -0.05220 D104 3.12239 -0.00641 0.00000 -0.01382 -0.01385 3.10854 Item Value Threshold Converged? Maximum Force 0.097023 0.000450 NO RMS Force 0.015910 0.000300 NO Maximum Displacement 0.126660 0.001800 NO RMS Displacement 0.031960 0.001200 NO Predicted change in Energy=-3.739410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451566 3.738296 -0.900711 2 6 0 -0.375847 3.352002 -1.618452 3 6 0 -0.180366 3.980162 1.164126 4 6 0 -1.353310 4.061095 0.501887 5 1 0 -2.435825 3.743985 -1.361581 6 1 0 -0.479745 3.072036 -2.663602 7 1 0 -0.128422 4.183987 2.231004 8 1 0 -2.266488 4.302252 1.039115 9 6 0 1.124674 3.640173 0.479184 10 1 0 1.562774 2.783066 0.993533 11 1 0 1.836038 4.461832 0.645034 12 6 0 1.020211 3.317858 -1.032285 13 1 0 1.439674 2.318347 -1.211713 14 1 0 1.664811 4.007461 -1.596710 15 6 0 -1.641963 1.861547 1.420198 16 6 0 -0.257530 1.784777 0.921161 17 6 0 -0.310270 1.465576 -0.380623 18 6 0 -1.731974 1.334494 -0.776908 19 8 0 -2.500713 1.629016 0.354033 20 1 0 0.582599 1.971273 1.563486 21 1 0 0.505344 1.310423 -1.060698 22 8 0 -2.021009 2.101525 2.531775 23 8 0 -2.233391 1.060009 -1.831301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349647 0.000000 3 C 2.436802 2.859290 0.000000 4 C 1.442615 2.440100 1.349410 0.000000 5 H 1.086830 2.112616 3.394418 2.178282 0.000000 6 H 2.120406 1.086975 3.945355 3.429530 2.443977 7 H 3.428847 3.946104 1.087415 2.122569 4.292363 8 H 2.178319 3.397082 2.114539 1.086584 2.470562 9 C 2.924167 2.595127 1.512570 2.513582 4.009532 10 H 3.686037 3.302182 2.121481 3.221587 4.739064 11 H 3.704210 3.353733 2.137135 3.217611 4.773953 12 C 2.510729 1.514507 2.589258 2.922274 3.497743 13 H 3.236085 2.128379 3.321261 3.711382 4.132118 14 H 3.204476 2.143451 3.320789 3.676416 4.115814 15 C 2.990829 3.613572 2.586575 2.400964 3.451389 16 C 2.925949 2.986608 2.210136 2.560888 3.714078 17 C 2.595824 2.257238 2.954026 2.933168 3.266712 18 C 2.423266 2.572473 3.629692 3.035302 2.577382 19 O 2.669111 3.372601 3.401198 2.693215 2.724085 20 H 3.651365 3.598578 2.185690 3.040081 4.561734 21 H 3.122444 2.292517 3.542252 3.669123 3.829260 22 O 3.845158 4.636231 2.964406 2.899341 4.245935 23 O 2.941168 2.957873 4.659914 3.901901 2.732279 6 7 8 9 10 6 H 0.000000 7 H 5.031604 0.000000 8 H 4.291386 2.450697 0.000000 9 C 3.574080 2.221454 3.500265 0.000000 10 H 4.198812 2.520726 4.119861 1.091384 0.000000 11 H 4.271002 2.540000 4.124498 1.099395 1.736198 12 C 2.229684 3.566314 4.007757 1.548980 2.164328 13 H 2.521944 4.218038 4.768411 2.169236 2.257040 14 H 2.571459 4.230631 4.742319 2.176232 2.866864 15 C 4.415140 2.888242 2.547998 3.421008 3.361782 16 C 3.815356 2.736524 3.222965 2.355488 2.077336 17 C 2.796681 3.774046 3.726818 2.743575 2.670652 18 C 2.854250 4.442806 3.520118 3.879995 4.011008 19 O 3.908035 3.959629 2.769546 4.147752 4.272320 20 H 4.495390 2.418106 3.718296 2.062713 1.394489 21 H 2.577399 4.415239 4.587299 2.860514 2.739836 22 O 5.505390 2.830017 2.670485 4.059050 3.959064 23 O 2.795756 5.540078 4.330419 4.824126 5.035820 11 12 13 14 15 11 H 0.000000 12 C 2.188070 0.000000 13 H 2.863415 1.098712 0.000000 14 H 2.293728 1.099835 1.747002 0.000000 15 C 4.411219 3.901626 4.078249 4.964014 0.000000 16 C 3.409677 2.792653 2.777472 3.869805 1.473631 17 C 3.825724 2.371875 2.116656 3.441074 2.274458 18 C 4.953067 3.401980 3.349085 4.399429 2.261230 19 O 5.188154 4.143787 4.295741 5.178223 1.388607 20 H 2.935567 2.956827 2.925196 3.912043 2.231871 21 H 3.822519 2.072606 1.382639 2.984240 3.327087 22 O 4.899760 4.840558 5.102650 5.853396 1.198694 23 O 5.853622 4.040078 3.931757 4.892697 3.400662 16 17 18 19 20 16 C 0.000000 17 C 1.341385 0.000000 18 C 2.293508 1.481710 0.000000 19 O 2.319001 2.316133 1.398833 0.000000 20 H 1.073861 2.198296 3.352637 3.329674 0.000000 21 H 2.175949 1.073219 2.255372 3.337566 2.707219 22 O 2.409204 3.437022 3.408703 2.279460 2.780885 23 O 3.464876 2.442815 1.199378 2.273965 4.503863 21 22 23 21 H 0.000000 22 O 4.462528 0.000000 23 O 2.856082 4.490690 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.387240 0.697669 1.405692 2 6 0 1.144251 1.433238 0.564610 3 6 0 1.182655 -1.425315 0.512240 4 6 0 0.409949 -0.744608 1.384290 5 1 0 -0.313628 1.190684 2.074214 6 1 0 1.080043 2.518308 0.568186 7 1 0 1.157605 -2.511872 0.477048 8 1 0 -0.270495 -1.279284 2.041392 9 6 0 2.143460 -0.742832 -0.435883 10 1 0 1.906722 -1.069725 -1.449892 11 1 0 3.157456 -1.123317 -0.246907 12 6 0 2.134919 0.805550 -0.393679 13 1 0 1.920817 1.186755 -1.401653 14 1 0 3.145531 1.168576 -0.155956 15 6 0 -1.253386 -1.126836 -0.304451 16 6 0 -0.108973 -0.688498 -1.122843 17 6 0 -0.110786 0.652757 -1.141513 18 6 0 -1.250468 1.134288 -0.326213 19 8 0 -1.887646 0.003152 0.194621 20 1 0 0.557089 -1.394828 -1.581794 21 1 0 0.566502 1.311501 -1.650569 22 8 0 -1.608464 -2.244962 -0.058321 23 8 0 -1.626491 2.245652 -0.077246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225317 1.0872619 0.7677234 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 855.0794172858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.000718 -0.012403 0.015447 Ang= -2.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.573776382 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D+02 6.80D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D+01 7.16D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.65D-01 8.40D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-03 7.29D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-06 2.54D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-09 8.04D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 102.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.009407041 0.038844936 0.003800360 2 6 0.014080710 0.006686078 0.005416855 3 6 0.013438799 0.005638620 -0.007159357 4 6 -0.010678524 0.034232027 -0.021057276 5 1 0.001538485 0.002231382 0.000383484 6 1 -0.000662310 -0.002147360 0.001018059 7 1 -0.001713192 -0.002026364 0.000120908 8 1 0.001596534 0.001847445 -0.001318313 9 6 0.024650153 0.032005045 -0.004364098 10 1 0.019399086 0.020458201 -0.007264166 11 1 -0.001038880 0.003849692 -0.003831500 12 6 0.024562533 0.026951083 -0.015467926 13 1 0.016524200 0.025966999 -0.006415017 14 1 -0.001528602 0.003946809 0.000137397 15 6 0.006767593 -0.020853758 0.012451429 16 6 -0.026359987 -0.038626681 0.025872862 17 6 -0.020498255 -0.046692337 -0.005969646 18 6 0.005573820 -0.021971696 0.002493236 19 8 -0.004364046 -0.002843120 0.001014647 20 1 -0.018031180 -0.029669957 0.008770832 21 1 -0.018420460 -0.027601729 0.005166525 22 8 -0.010989048 -0.003660881 0.009228814 23 8 -0.004440386 -0.006564436 -0.003028111 ------------------------------------------------------------------- Cartesian Forces: Max 0.046692337 RMS 0.016324475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077828318 RMS 0.012400469 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00479 -0.00304 0.00520 0.00846 0.00926 Eigenvalues --- 0.01291 0.01461 0.01516 0.01570 0.01747 Eigenvalues --- 0.01778 0.02042 0.02152 0.02331 0.02445 Eigenvalues --- 0.02793 0.02864 0.03352 0.03466 0.03648 Eigenvalues --- 0.03972 0.04309 0.04374 0.04803 0.05102 Eigenvalues --- 0.05584 0.06176 0.06890 0.07461 0.09175 Eigenvalues --- 0.09680 0.10234 0.12245 0.12427 0.12668 Eigenvalues --- 0.13766 0.15813 0.17488 0.18225 0.21961 Eigenvalues --- 0.22116 0.23807 0.24904 0.25406 0.26367 Eigenvalues --- 0.28313 0.28998 0.30815 0.32251 0.32649 Eigenvalues --- 0.32908 0.33516 0.35427 0.36060 0.36167 Eigenvalues --- 0.36211 0.36278 0.39389 0.45959 0.50524 Eigenvalues --- 0.51182 0.83745 0.923241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D37 R19 D36 1 0.33851 0.31343 0.21199 0.19765 0.19140 D35 D31 D2 D95 D81 1 0.19004 -0.18240 0.17636 0.16609 -0.16327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04440 -0.03443 0.00355 -0.00479 2 R2 -0.04946 0.05766 -0.00283 -0.00304 3 R3 -0.00022 -0.00034 0.00111 0.00520 4 R4 0.00174 0.00124 -0.00702 0.00846 5 R5 -0.00508 -0.02053 0.00278 0.00926 6 R6 -0.38502 0.33851 0.00208 0.01291 7 R7 0.04276 -0.03388 -0.00197 0.01461 8 R8 0.00161 0.00158 -0.00167 0.01516 9 R9 -0.00099 -0.00616 -0.00129 0.01570 10 R10 -0.38853 0.31343 -0.00387 0.01747 11 R11 -0.00015 -0.00075 -0.00580 0.01778 12 R12 -0.00541 -0.00575 0.00045 0.02042 13 R13 -0.00164 -0.00034 -0.00407 0.02152 14 R14 -0.01289 0.00928 0.00428 0.02331 15 R15 0.20003 -0.02067 -0.00350 0.02445 16 R16 -0.01603 -0.00951 0.00126 0.02793 17 R17 -0.00176 0.00120 -0.00535 0.02864 18 R18 0.07936 0.15669 -0.00737 0.03352 19 R19 0.06512 0.19765 -0.00428 0.03466 20 R20 -0.00226 0.00112 -0.00079 0.03648 21 R21 0.01259 0.00306 -0.00362 0.03972 22 R22 -0.00414 -0.00062 -0.00127 0.04309 23 R23 0.06330 -0.04382 -0.00989 0.04374 24 R24 -0.00617 -0.00317 -0.01147 0.04803 25 R25 0.00645 -0.00119 0.00433 0.05102 26 R26 0.00683 -0.00505 0.00534 0.05584 27 R27 0.00867 0.00316 -0.00947 0.06176 28 R28 -0.00051 -0.00030 0.00248 0.06890 29 A1 -0.01073 0.00181 0.02576 0.07461 30 A2 -0.00059 0.01119 0.01280 0.09175 31 A3 0.01167 -0.00613 0.02251 0.09680 32 A4 -0.01452 0.00151 0.01717 0.10234 33 A5 0.00877 0.00337 0.01355 0.12245 34 A6 0.04404 -0.07249 -0.01718 0.12427 35 A7 0.00231 -0.00275 0.01157 0.12668 36 A8 0.02057 0.04962 0.03879 0.13766 37 A9 0.07002 -0.05273 0.03826 0.15813 38 A10 -0.01428 0.00077 -0.00994 0.17488 39 A11 0.01011 -0.00157 -0.06180 0.18225 40 A12 0.04338 -0.07531 -0.08036 0.21961 41 A13 0.00081 0.00327 0.03860 0.22116 42 A14 0.01738 0.02989 0.00770 0.23807 43 A15 0.07257 -0.04533 -0.01412 0.24904 44 A16 -0.01219 0.00309 -0.00416 0.25406 45 A17 0.01254 -0.00454 0.02360 0.26367 46 A18 0.00001 0.00837 0.00092 0.28313 47 A19 -0.00474 0.02440 -0.02439 0.28998 48 A20 -0.00164 -0.01508 -0.07029 0.30815 49 A21 -0.00768 0.00596 0.02311 0.32251 50 A22 0.01159 -0.00536 0.01889 0.32649 51 A23 -0.00067 -0.00066 -0.00718 0.32908 52 A24 0.00486 -0.00955 0.02003 0.33516 53 A25 -0.05747 0.01538 -0.02742 0.35427 54 A26 -0.00702 0.00688 -0.00102 0.36060 55 A27 -0.01179 0.01265 -0.00224 0.36167 56 A28 -0.00285 -0.01200 0.00359 0.36211 57 A29 0.00442 0.00211 -0.01609 0.36278 58 A30 0.00690 0.00135 -0.03563 0.39389 59 A31 0.01205 -0.01276 0.02126 0.45959 60 A32 -0.07831 0.02479 0.02010 0.50524 61 A33 -0.02900 -0.02210 0.00313 0.51182 62 A34 -0.00085 -0.00418 -0.00689 0.83745 63 A35 -0.00220 0.00376 0.00867 0.92324 64 A36 0.00300 0.00129 0.000001000.00000 65 A37 0.06718 -0.03726 0.000001000.00000 66 A38 0.01921 -0.03824 0.000001000.00000 67 A39 0.07397 -0.08829 0.000001000.00000 68 A40 0.06967 -0.11085 0.000001000.00000 69 A41 0.00691 -0.04375 0.000001000.00000 70 A42 -0.00502 0.01001 0.000001000.00000 71 A43 0.02276 -0.00921 0.000001000.00000 72 A44 -0.01725 -0.00132 0.000001000.00000 73 A45 0.01757 -0.00057 0.000001000.00000 74 A46 0.06345 -0.07285 0.000001000.00000 75 A47 0.07582 -0.01729 0.000001000.00000 76 A48 -0.00432 0.00504 0.000001000.00000 77 A49 -0.01512 -0.01954 0.000001000.00000 78 A50 0.01779 0.01548 0.000001000.00000 79 A51 -0.00402 -0.00100 0.000001000.00000 80 A52 -0.00057 -0.00013 0.000001000.00000 81 A53 0.00463 0.00180 0.000001000.00000 82 A54 0.01473 -0.00615 0.000001000.00000 83 A55 -0.00133 -0.02882 0.000001000.00000 84 D1 -0.00067 0.07621 0.000001000.00000 85 D2 -0.16190 0.17636 0.000001000.00000 86 D3 -0.04943 0.06246 0.000001000.00000 87 D4 -0.00660 -0.03107 0.000001000.00000 88 D5 -0.16784 0.06908 0.000001000.00000 89 D6 -0.05536 -0.04483 0.000001000.00000 90 D7 0.00154 -0.02013 0.000001000.00000 91 D8 -0.00368 -0.12094 0.000001000.00000 92 D9 0.00689 0.08619 0.000001000.00000 93 D10 0.00167 -0.01462 0.000001000.00000 94 D11 0.15143 -0.12625 0.000001000.00000 95 D12 0.14320 -0.10891 0.000001000.00000 96 D13 0.14974 -0.12338 0.000001000.00000 97 D14 -0.00463 -0.02941 0.000001000.00000 98 D15 -0.01286 -0.01207 0.000001000.00000 99 D16 -0.00632 -0.02654 0.000001000.00000 100 D17 0.05062 0.00292 0.000001000.00000 101 D18 0.04239 0.02026 0.000001000.00000 102 D19 0.04892 0.00579 0.000001000.00000 103 D20 0.00993 0.02359 0.000001000.00000 104 D21 0.02705 0.00415 0.000001000.00000 105 D22 0.00416 0.04928 0.000001000.00000 106 D23 0.00552 0.04046 0.000001000.00000 107 D24 0.02265 0.02102 0.000001000.00000 108 D25 -0.00025 0.06615 0.000001000.00000 109 D26 -0.01106 0.06342 0.000001000.00000 110 D27 0.00606 0.04398 0.000001000.00000 111 D28 -0.01684 0.08911 0.000001000.00000 112 D29 0.00192 -0.06485 0.000001000.00000 113 D30 0.00777 0.03721 0.000001000.00000 114 D31 0.16203 -0.18240 0.000001000.00000 115 D32 0.16789 -0.08034 0.000001000.00000 116 D33 0.04679 -0.07636 0.000001000.00000 117 D34 0.05264 0.02570 0.000001000.00000 118 D35 -0.14508 0.19004 0.000001000.00000 119 D36 -0.15539 0.19140 0.000001000.00000 120 D37 -0.15485 0.21199 0.000001000.00000 121 D38 0.00876 0.07729 0.000001000.00000 122 D39 -0.00155 0.07865 0.000001000.00000 123 D40 -0.00101 0.09924 0.000001000.00000 124 D41 -0.04363 0.06467 0.000001000.00000 125 D42 -0.05394 0.06603 0.000001000.00000 126 D43 -0.05339 0.08662 0.000001000.00000 127 D44 -0.02940 0.09200 0.000001000.00000 128 D45 -0.00897 0.08679 0.000001000.00000 129 D46 -0.01006 0.06565 0.000001000.00000 130 D47 -0.02654 0.07141 0.000001000.00000 131 D48 -0.00611 0.06619 0.000001000.00000 132 D49 -0.00720 0.04505 0.000001000.00000 133 D50 -0.01153 0.06043 0.000001000.00000 134 D51 0.00890 0.05521 0.000001000.00000 135 D52 0.00781 0.03407 0.000001000.00000 136 D53 -0.02858 0.02774 0.000001000.00000 137 D54 -0.02692 0.01888 0.000001000.00000 138 D55 -0.01548 0.00465 0.000001000.00000 139 D56 0.00226 -0.05925 0.000001000.00000 140 D57 0.01923 -0.08235 0.000001000.00000 141 D58 -0.00115 -0.06907 0.000001000.00000 142 D59 -0.00980 -0.02368 0.000001000.00000 143 D60 0.00716 -0.04678 0.000001000.00000 144 D61 -0.01321 -0.03350 0.000001000.00000 145 D62 0.00634 -0.03566 0.000001000.00000 146 D63 0.02330 -0.05876 0.000001000.00000 147 D64 0.00292 -0.04548 0.000001000.00000 148 D65 -0.03859 0.08287 0.000001000.00000 149 D66 0.04556 -0.04042 0.000001000.00000 150 D67 0.05135 -0.02913 0.000001000.00000 151 D68 0.03190 -0.02207 0.000001000.00000 152 D69 0.03768 -0.01078 0.000001000.00000 153 D70 0.04833 -0.02615 0.000001000.00000 154 D71 0.05411 -0.01486 0.000001000.00000 155 D72 0.09034 -0.08164 0.000001000.00000 156 D73 -0.06371 0.08664 0.000001000.00000 157 D74 0.04453 0.01196 0.000001000.00000 158 D75 -0.08471 0.13464 0.000001000.00000 159 D76 0.00316 0.06348 0.000001000.00000 160 D77 0.17276 -0.11724 0.000001000.00000 161 D78 0.04679 -0.03407 0.000001000.00000 162 D79 -0.08246 0.08862 0.000001000.00000 163 D80 0.00542 0.01746 0.000001000.00000 164 D81 0.17502 -0.16327 0.000001000.00000 165 D82 -0.00740 -0.06423 0.000001000.00000 166 D83 -0.00959 -0.02102 0.000001000.00000 167 D84 -0.07652 0.06847 0.000001000.00000 168 D85 -0.07389 0.01617 0.000001000.00000 169 D86 -0.00173 -0.06588 0.000001000.00000 170 D87 -0.07679 0.01364 0.000001000.00000 171 D88 0.10706 -0.09619 0.000001000.00000 172 D89 -0.11533 0.11997 0.000001000.00000 173 D90 0.06853 0.01014 0.000001000.00000 174 D91 0.07798 -0.11667 0.000001000.00000 175 D92 0.00292 -0.03715 0.000001000.00000 176 D93 0.18677 -0.14699 0.000001000.00000 177 D94 -0.11284 0.08658 0.000001000.00000 178 D95 -0.18790 0.16609 0.000001000.00000 179 D96 -0.00404 0.05626 0.000001000.00000 180 D97 -0.04668 0.02299 0.000001000.00000 181 D98 -0.04383 0.05988 0.000001000.00000 182 D99 -0.00786 -0.00091 0.000001000.00000 183 D100 -0.00501 0.03598 0.000001000.00000 184 D101 -0.18048 0.10184 0.000001000.00000 185 D102 -0.17763 0.13873 0.000001000.00000 186 D103 0.00923 0.04142 0.000001000.00000 187 D104 0.00676 0.00865 0.000001000.00000 RFO step: Lambda0=1.889363172D-03 Lambda=-9.44611392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.05209328 RMS(Int)= 0.00132987 Iteration 2 RMS(Cart)= 0.00117150 RMS(Int)= 0.00059178 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00059178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55046 0.01243 0.00000 0.01033 0.01080 2.56127 R2 2.72615 -0.01673 0.00000 -0.01372 -0.01384 2.71231 R3 2.05381 -0.00155 0.00000 -0.00041 -0.00041 2.05340 R4 2.05408 -0.00036 0.00000 0.00047 0.00047 2.05455 R5 2.86200 0.00899 0.00000 0.01319 0.01289 2.87489 R6 4.26556 0.07172 0.00000 0.05564 0.05620 4.32176 R7 2.55002 0.01130 0.00000 0.00702 0.00642 2.55644 R8 2.05492 -0.00034 0.00000 0.00014 0.00014 2.05505 R9 2.85834 -0.00508 0.00000 -0.01113 -0.01065 2.84769 R10 4.17655 0.07783 0.00000 0.13431 0.13334 4.30989 R11 2.05335 -0.00158 0.00000 -0.00030 -0.00030 2.05304 R12 2.06242 -0.00981 0.00000 -0.00060 -0.00076 2.06166 R13 2.07756 0.00163 0.00000 0.00088 0.00088 2.07843 R14 2.92715 -0.00985 0.00000 0.00316 0.00370 2.93085 R15 7.48155 0.02787 0.00000 -0.00356 -0.00293 7.47862 R16 2.07626 -0.00417 0.00000 0.00540 0.00613 2.08239 R17 2.07839 0.00151 0.00000 -0.00188 -0.00188 2.07650 R18 5.24866 0.03600 0.00000 -0.07983 -0.08040 5.16827 R19 5.52782 0.01117 0.00000 -0.17614 -0.17677 5.35105 R20 2.78476 -0.01440 0.00000 -0.00678 -0.00719 2.77757 R21 2.62409 0.00417 0.00000 0.00475 0.00485 2.62894 R22 2.26520 -0.00331 0.00000 0.00203 0.00224 2.26745 R23 2.53485 0.01867 0.00000 0.01697 0.01780 2.55265 R24 2.02930 -0.01139 0.00000 -0.00450 -0.00470 2.02460 R25 2.80003 0.00205 0.00000 -0.00009 -0.00024 2.79979 R26 2.02809 -0.01328 0.00000 0.00147 0.00147 2.02956 R27 2.64341 0.00380 0.00000 -0.00076 -0.00083 2.64258 R28 2.26650 0.00603 0.00000 0.00090 0.00090 2.26739 A1 2.12563 -0.00329 0.00000 -0.00366 -0.00327 2.12237 A2 2.09186 0.00196 0.00000 -0.00195 -0.00223 2.08963 A3 2.06326 0.00117 0.00000 0.00426 0.00395 2.06721 A4 2.10467 -0.00452 0.00000 -0.00860 -0.00880 2.09587 A5 2.13569 0.00285 0.00000 0.00579 0.00535 2.14105 A6 1.54152 0.01338 0.00000 0.02295 0.02255 1.56407 A7 2.04255 0.00129 0.00000 0.00216 0.00243 2.04498 A8 1.89105 -0.01445 0.00000 -0.03679 -0.03623 1.85482 A9 1.30999 0.01557 0.00000 0.03868 0.03850 1.34848 A10 2.10804 -0.00297 0.00000 -0.00241 -0.00221 2.10583 A11 2.14268 0.00957 0.00000 0.01228 0.01140 2.15408 A12 1.54607 0.01158 0.00000 0.01538 0.01528 1.56135 A13 2.03219 -0.00698 0.00000 -0.01062 -0.01045 2.02174 A14 1.87100 -0.00868 0.00000 -0.00604 -0.00595 1.86505 A15 1.32541 0.01326 0.00000 0.02161 0.02124 1.34665 A16 2.12108 -0.00536 0.00000 -0.00659 -0.00728 2.11380 A17 2.06363 0.00223 0.00000 0.00581 0.00613 2.06976 A18 2.09576 0.00304 0.00000 0.00019 0.00051 2.09627 A19 1.88542 0.00126 0.00000 -0.01478 -0.01416 1.87126 A20 1.89860 0.00107 0.00000 0.00210 0.00150 1.90011 A21 2.01579 -0.00338 0.00000 -0.00267 -0.00293 2.01286 A22 1.82979 -0.00158 0.00000 -0.00496 -0.00473 1.82506 A23 1.90025 -0.00093 0.00000 0.01274 0.01186 1.91211 A24 1.92448 0.00364 0.00000 0.00685 0.00768 1.93216 A25 1.52572 0.01896 0.00000 0.02911 0.02945 1.55517 A26 2.02099 -0.00237 0.00000 -0.00874 -0.00974 2.01124 A27 1.88517 0.00132 0.00000 -0.01069 -0.01132 1.87385 A28 1.90444 0.00339 0.00000 0.00399 0.00431 1.90875 A29 1.89959 -0.00179 0.00000 0.01451 0.01570 1.91529 A30 1.90791 -0.00338 0.00000 -0.00562 -0.00509 1.90283 A31 1.83675 0.00344 0.00000 0.00822 0.00778 1.84454 A32 1.38581 0.01770 0.00000 0.04753 0.04732 1.43313 A33 1.41126 0.01728 0.00000 0.05951 0.05962 1.47088 A34 1.88837 0.00691 0.00000 0.00479 0.00534 1.89371 A35 2.24150 -0.01286 0.00000 -0.00478 -0.00572 2.23578 A36 2.15312 0.00600 0.00000 -0.00011 0.00026 2.15337 A37 1.51459 0.02305 0.00000 0.00481 0.00617 1.52076 A38 1.92243 -0.00637 0.00000 0.00621 0.00535 1.92779 A39 1.30199 0.00149 0.00000 0.04078 0.04057 1.34256 A40 2.53944 0.00983 0.00000 0.05140 0.05161 2.59105 A41 0.82914 0.01870 0.00000 0.06035 0.06054 0.88968 A42 1.87980 -0.00396 0.00000 -0.00557 -0.00648 1.87331 A43 2.12161 0.00054 0.00000 0.01018 0.00956 2.13118 A44 2.28177 0.00347 0.00000 -0.00445 -0.00469 2.27709 A45 1.91183 -0.01668 0.00000 -0.03106 -0.03190 1.87993 A46 1.47002 0.02807 0.00000 0.06396 0.06401 1.53403 A47 1.36474 -0.00035 0.00000 -0.01140 -0.00965 1.35510 A48 1.89477 0.00035 0.00000 0.00061 0.00116 1.89592 A49 2.23889 0.00128 0.00000 0.01854 0.01802 2.25691 A50 2.14948 -0.00174 0.00000 -0.01940 -0.01976 2.12972 A51 1.86758 -0.00283 0.00000 -0.00006 -0.00040 1.86718 A52 2.28697 0.00391 0.00000 -0.00189 -0.00174 2.28523 A53 2.12844 -0.00101 0.00000 0.00182 0.00197 2.13041 A54 1.89247 -0.00068 0.00000 -0.00084 -0.00093 1.89153 A55 0.91211 0.01422 0.00000 0.04856 0.04847 0.96058 D1 3.09522 -0.00055 0.00000 -0.01319 -0.01335 3.08187 D2 -0.07245 -0.01820 0.00000 -0.04344 -0.04345 -0.11589 D3 1.16841 0.00902 0.00000 0.01751 0.01699 1.18540 D4 0.02981 0.00178 0.00000 0.00778 0.00776 0.03757 D5 -3.13785 -0.01588 0.00000 -0.02247 -0.02234 3.12299 D6 -1.89700 0.01135 0.00000 0.03848 0.03809 -1.85890 D7 -0.01006 0.00225 0.00000 0.02480 0.02478 0.01472 D8 -3.07256 0.00340 0.00000 0.03342 0.03356 -3.03900 D9 3.05655 0.00000 0.00000 0.00390 0.00369 3.06023 D10 -0.00595 0.00115 0.00000 0.01253 0.01247 0.00652 D11 0.08615 0.01477 0.00000 -0.00062 -0.00051 0.08565 D12 2.22058 0.01181 0.00000 0.00402 0.00458 2.22516 D13 -2.07460 0.01827 0.00000 0.01011 0.00995 -2.06465 D14 -3.08063 -0.00238 0.00000 -0.03001 -0.02995 -3.11058 D15 -0.94620 -0.00534 0.00000 -0.02537 -0.02486 -0.97106 D16 1.04180 0.00112 0.00000 -0.01928 -0.01949 1.02231 D17 -1.27815 -0.01177 0.00000 -0.05419 -0.05323 -1.33138 D18 0.85628 -0.01473 0.00000 -0.04956 -0.04814 0.80814 D19 2.84428 -0.00827 0.00000 -0.04346 -0.04277 2.80151 D20 -0.95634 -0.00617 0.00000 -0.05610 -0.05632 -1.01266 D21 0.92295 0.00364 0.00000 -0.03390 -0.03507 0.88788 D22 3.11583 -0.00736 0.00000 -0.07238 -0.07325 3.04257 D23 -3.08179 -0.00385 0.00000 -0.04916 -0.04881 -3.13060 D24 -1.20250 0.00596 0.00000 -0.02697 -0.02756 -1.23006 D25 0.99038 -0.00505 0.00000 -0.06545 -0.06574 0.92464 D26 1.21140 -0.01111 0.00000 -0.06622 -0.06491 1.14649 D27 3.09069 -0.00131 0.00000 -0.04402 -0.04366 3.04703 D28 -0.99961 -0.01231 0.00000 -0.08250 -0.08184 -1.08146 D29 -3.09425 -0.00090 0.00000 0.00496 0.00508 -3.08917 D30 -0.03318 -0.00211 0.00000 -0.00358 -0.00359 -0.03677 D31 0.07336 0.01731 0.00000 0.04083 0.04098 0.11434 D32 3.13443 0.01610 0.00000 0.03229 0.03231 -3.11645 D33 -1.18759 -0.00445 0.00000 0.00698 0.00718 -1.18042 D34 1.87347 -0.00566 0.00000 -0.00156 -0.00150 1.87198 D35 -2.18348 -0.01636 0.00000 -0.08336 -0.08286 -2.26634 D36 2.12267 -0.01570 0.00000 -0.07107 -0.07094 2.05174 D37 -0.05157 -0.01891 0.00000 -0.07994 -0.08024 -0.13181 D38 0.98307 0.00106 0.00000 -0.04904 -0.04864 0.93443 D39 -0.99396 0.00173 0.00000 -0.03676 -0.03672 -1.03068 D40 3.11498 -0.00148 0.00000 -0.04563 -0.04603 3.06895 D41 -0.80537 0.00380 0.00000 -0.05360 -0.05293 -0.85830 D42 -2.78240 0.00446 0.00000 -0.04132 -0.04101 -2.82341 D43 1.32654 0.00125 0.00000 -0.05019 -0.05031 1.27623 D44 -0.85507 -0.00615 0.00000 -0.05148 -0.05157 -0.90664 D45 1.02441 -0.00228 0.00000 -0.05530 -0.05588 0.96853 D46 -3.01933 0.00219 0.00000 -0.05023 -0.05005 -3.06937 D47 1.27226 -0.00666 0.00000 -0.04965 -0.04958 1.22268 D48 -3.13145 -0.00279 0.00000 -0.05346 -0.05388 3.09785 D49 -0.89200 0.00167 0.00000 -0.04840 -0.04805 -0.94006 D50 -3.02544 -0.00982 0.00000 -0.05511 -0.05495 -3.08038 D51 -1.14596 -0.00595 0.00000 -0.05892 -0.05925 -1.20522 D52 1.09349 -0.00148 0.00000 -0.05386 -0.05342 1.04006 D53 0.31121 0.00292 0.00000 0.01135 0.01311 0.32433 D54 2.33371 0.00394 0.00000 0.00464 0.00627 2.33998 D55 -1.89023 0.00689 0.00000 0.01611 0.01845 -1.87178 D56 -0.02498 0.00314 0.00000 0.05783 0.05734 0.03236 D57 -2.15175 0.00448 0.00000 0.06668 0.06689 -2.08486 D58 2.13396 0.00316 0.00000 0.05209 0.05183 2.18579 D59 2.09898 0.00173 0.00000 0.04646 0.04589 2.14487 D60 -0.02778 0.00306 0.00000 0.05531 0.05544 0.02765 D61 -2.02526 0.00175 0.00000 0.04072 0.04038 -1.98488 D62 -2.18572 0.00130 0.00000 0.05141 0.05123 -2.13450 D63 1.97070 0.00264 0.00000 0.06026 0.06078 2.03148 D64 -0.02678 0.00132 0.00000 0.04567 0.04572 0.01894 D65 1.34034 -0.00141 0.00000 -0.05793 -0.05964 1.28070 D66 -1.34986 0.01122 0.00000 0.02414 0.02385 -1.32601 D67 -1.73006 0.01563 0.00000 0.01774 0.01731 -1.71275 D68 0.85745 0.00797 0.00000 0.01569 0.01440 0.87185 D69 0.47725 0.01238 0.00000 0.00929 0.00787 0.48512 D70 2.90081 0.00499 0.00000 0.02043 0.02035 2.92115 D71 2.52060 0.00940 0.00000 0.01403 0.01381 2.53442 D72 0.98075 -0.00557 0.00000 -0.03442 -0.03607 0.94467 D73 1.90203 0.00808 0.00000 -0.01403 -0.01431 1.88772 D74 1.88138 -0.00404 0.00000 -0.01362 -0.01431 1.86707 D75 0.62340 0.01605 0.00000 0.03266 0.03338 0.65679 D76 -0.04077 -0.00448 0.00000 -0.02136 -0.02150 -0.06227 D77 3.09810 0.01318 0.00000 0.03598 0.03627 3.13436 D78 -1.23890 -0.00644 0.00000 -0.00854 -0.00882 -1.24772 D79 -2.49688 0.01365 0.00000 0.03774 0.03888 -2.45801 D80 3.12213 -0.00688 0.00000 -0.01628 -0.01601 3.10613 D81 -0.02219 0.01078 0.00000 0.04105 0.04176 0.01957 D82 0.05763 0.00394 0.00000 0.01909 0.01926 0.07689 D83 -3.10395 0.00591 0.00000 0.01425 0.01399 -3.08996 D84 0.29578 0.00498 0.00000 0.02036 0.01997 0.31575 D85 -2.82158 0.00229 0.00000 0.02610 0.02616 -2.79541 D86 -0.03967 0.00694 0.00000 0.07049 0.06928 0.02961 D87 -1.61703 -0.01881 0.00000 0.00954 0.00886 -1.60817 D88 1.53464 -0.00625 0.00000 0.03749 0.03689 1.57152 D89 -2.64022 0.00047 0.00000 -0.01795 -0.01866 -2.65888 D90 0.51145 0.01303 0.00000 0.01000 0.00936 0.52081 D91 1.58546 0.02902 0.00000 0.07583 0.07547 1.66093 D92 0.00810 0.00327 0.00000 0.01488 0.01505 0.02315 D93 -3.12342 0.01583 0.00000 0.04283 0.04307 -3.08035 D94 -1.55307 0.00916 0.00000 0.01133 0.01112 -1.54195 D95 -3.13043 -0.01659 0.00000 -0.04962 -0.04930 3.10346 D96 0.02124 -0.00402 0.00000 -0.02167 -0.02128 -0.00004 D97 -1.87045 0.00751 0.00000 0.00866 0.00865 -1.86180 D98 1.24961 0.01132 0.00000 0.00104 0.00098 1.25059 D99 0.02677 -0.00109 0.00000 -0.00362 -0.00377 0.02300 D100 -3.13636 0.00272 0.00000 -0.01123 -0.01144 3.13539 D101 -3.12427 -0.01285 0.00000 -0.02956 -0.02909 3.12983 D102 -0.00421 -0.00904 0.00000 -0.03718 -0.03676 -0.04097 D103 -0.05220 -0.00159 0.00000 -0.00988 -0.00977 -0.06196 D104 3.10854 -0.00505 0.00000 -0.00305 -0.00288 3.10566 Item Value Threshold Converged? Maximum Force 0.077828 0.000450 NO RMS Force 0.012400 0.000300 NO Maximum Displacement 0.192962 0.001800 NO RMS Displacement 0.052089 0.001200 NO Predicted change in Energy=-3.744976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426392 3.791238 -0.924828 2 6 0 -0.339937 3.365086 -1.614046 3 6 0 -0.188462 4.006696 1.153114 4 6 0 -1.353752 4.107271 0.473355 5 1 0 -2.398209 3.812730 -1.410456 6 1 0 -0.434833 3.079440 -2.658773 7 1 0 -0.151772 4.201064 2.222461 8 1 0 -2.272405 4.350970 0.999664 9 6 0 1.132888 3.703944 0.494915 10 1 0 1.590906 2.885176 1.051762 11 1 0 1.810573 4.556418 0.648935 12 6 0 1.055120 3.329878 -1.008229 13 1 0 1.454031 2.313941 -1.160029 14 1 0 1.716712 3.997000 -1.578044 15 6 0 -1.621648 1.795363 1.440605 16 6 0 -0.258088 1.741778 0.894505 17 6 0 -0.360678 1.418904 -0.413127 18 6 0 -1.795762 1.286217 -0.756660 19 8 0 -2.521786 1.576398 0.402734 20 1 0 0.607431 1.889159 1.508505 21 1 0 0.416201 1.237110 -1.132073 22 8 0 -1.958342 2.015409 2.571062 23 8 0 -2.334094 1.020001 -1.795396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355364 0.000000 3 C 2.428319 2.844606 0.000000 4 C 1.435293 2.436371 1.352807 0.000000 5 H 1.086612 2.116204 3.390058 2.174026 0.000000 6 H 2.120475 1.087223 3.930774 3.422145 2.439438 7 H 3.420239 3.931037 1.087487 2.124364 4.288982 8 H 2.175478 3.396746 2.117756 1.086423 2.472692 9 C 2.928003 2.594563 1.506934 2.519229 4.013841 10 H 3.719132 3.326410 2.105761 3.240228 4.778694 11 H 3.679697 3.341414 2.133667 3.200861 4.744261 12 C 2.525413 1.521328 2.583792 2.932932 3.510045 13 H 3.245699 2.128229 3.303609 3.710474 4.141116 14 H 3.216851 2.151840 3.330016 3.694339 4.122453 15 C 3.101115 3.665748 2.650786 2.520369 3.577900 16 C 2.979126 2.989090 2.280697 2.640721 3.765874 17 C 2.650576 2.286976 3.029759 2.999894 3.297969 18 C 2.537685 2.678850 3.692107 3.109125 2.678369 19 O 2.804964 3.468036 3.451640 2.788298 2.881685 20 H 3.698033 3.581368 2.289915 3.136526 4.610242 21 H 3.156211 2.309182 3.641195 3.734696 3.825208 22 O 3.956992 4.685723 3.017992 3.023540 4.390482 23 O 3.043283 3.083663 4.713576 3.954686 2.819863 6 7 8 9 10 6 H 0.000000 7 H 5.016434 0.000000 8 H 4.286913 2.452507 0.000000 9 C 3.576801 2.209500 3.502775 0.000000 10 H 4.231954 2.477705 4.132365 1.090981 0.000000 11 H 4.261954 2.540287 4.103161 1.099860 1.733082 12 C 2.237628 3.557092 4.018294 1.550940 2.174486 13 H 2.529828 4.192979 4.764461 2.184967 2.288464 14 H 2.576633 4.239895 4.762660 2.173452 2.857947 15 C 4.456713 2.925616 2.673769 3.482022 3.414586 16 C 3.800837 2.796938 3.297942 2.438151 2.179649 17 C 2.793887 3.838018 3.774612 2.876923 2.846847 18 C 2.947171 4.480424 3.564348 3.998604 4.158916 19 O 3.998416 3.977090 2.848994 4.229845 4.364444 20 H 4.457499 2.535947 3.822682 2.144042 1.472375 21 H 2.539538 4.512263 4.633469 3.040723 2.977447 22 O 5.550173 2.856975 2.832450 4.088672 3.957515 23 O 2.931536 5.569997 4.348739 4.946619 5.195269 11 12 13 14 15 11 H 0.000000 12 C 2.195746 0.000000 13 H 2.903132 1.101953 0.000000 14 H 2.298085 1.098838 1.753974 0.000000 15 C 4.475523 3.939113 4.061038 5.010399 0.000000 16 C 3.501695 2.804812 2.734928 3.885789 1.469828 17 C 3.960594 2.451622 2.156878 3.509866 2.273344 18 C 5.067107 3.516727 3.432213 4.512260 2.262193 19 O 5.264073 4.226081 4.335126 5.267604 1.391176 20 H 3.049702 2.934288 2.831651 3.898754 2.232085 21 H 4.016724 2.191628 1.495807 3.083376 3.329137 22 O 4.935182 4.860052 5.065023 5.886239 1.199882 23 O 5.971539 4.176355 4.053131 5.031779 3.403009 16 17 18 19 20 16 C 0.000000 17 C 1.350805 0.000000 18 C 2.301808 1.481583 0.000000 19 O 2.322395 2.315345 1.398395 0.000000 20 H 1.071374 2.202509 3.357060 3.333549 0.000000 21 H 2.194624 1.073999 2.244132 3.332044 2.726608 22 O 2.403452 3.437112 3.410555 2.282948 2.779956 23 O 3.473663 2.442163 1.199853 2.275210 4.508190 21 22 23 21 H 0.000000 22 O 4.467372 0.000000 23 O 2.837474 4.494217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.467501 0.765447 1.412158 2 6 0 1.137362 1.497436 0.488855 3 6 0 1.293165 -1.342543 0.533871 4 6 0 0.538168 -0.667981 1.431107 5 1 0 -0.211120 1.259311 2.102302 6 1 0 1.022488 2.578248 0.462340 7 1 0 1.303369 -2.429937 0.523968 8 1 0 -0.092871 -1.210401 2.129594 9 6 0 2.217519 -0.668133 -0.446735 10 1 0 1.996271 -1.077931 -1.433323 11 1 0 3.249588 -0.987040 -0.239795 12 6 0 2.120642 0.879068 -0.493603 13 1 0 1.823454 1.202900 -1.504105 14 1 0 3.119421 1.305709 -0.326682 15 6 0 -1.220639 -1.197678 -0.294663 16 6 0 -0.124323 -0.679221 -1.125138 17 6 0 -0.234165 0.667005 -1.141961 18 6 0 -1.385958 1.058466 -0.296255 19 8 0 -1.920547 -0.118923 0.236173 20 1 0 0.559319 -1.327519 -1.635220 21 1 0 0.349854 1.390674 -1.679268 22 8 0 -1.492428 -2.342056 -0.057498 23 8 0 -1.833952 2.139078 -0.029377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139734 1.0344573 0.7451018 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 845.5516856982 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.005766 -0.015321 -0.027913 Ang= 3.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.611547327 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0079 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641655. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D+02 7.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D+01 7.97D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.18D-01 9.38D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-03 8.14D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-06 2.49D-04. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-09 7.24D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.17D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 72 vectors. Isotropic polarizability for W= 0.000000 103.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.005028867 0.027216588 -0.001327466 2 6 0.010541628 0.006578904 0.006919380 3 6 0.007924252 0.004865002 -0.004527565 4 6 -0.005768963 0.025780011 -0.012985347 5 1 0.001033385 0.001198561 0.000061504 6 1 -0.000027316 -0.001629336 0.000702162 7 1 -0.002273787 -0.002005620 0.000293353 8 1 0.001098176 0.001052895 -0.000628069 9 6 0.017895637 0.023524638 -0.002628628 10 1 0.015436826 0.015375602 -0.004749087 11 1 -0.001658902 0.003222878 -0.003760650 12 6 0.016623899 0.017345343 -0.012035690 13 1 0.013354861 0.022212122 -0.002691791 14 1 -0.001524082 0.002419586 -0.000655939 15 6 0.006200451 -0.012553203 0.012360279 16 6 -0.020673115 -0.035305152 0.009318435 17 6 -0.017136162 -0.032487976 -0.001932912 18 6 0.003770083 -0.014912608 0.002526792 19 8 -0.002916466 -0.001424230 0.000819468 20 1 -0.011132193 -0.022267975 0.006479297 21 1 -0.012500114 -0.020160210 0.003387071 22 8 -0.010427664 -0.003534662 0.006712491 23 8 -0.002811567 -0.004511159 -0.001657088 ------------------------------------------------------------------- Cartesian Forces: Max 0.035305152 RMS 0.011993775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056707523 RMS 0.008844940 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00423 -0.00185 0.00501 0.00819 0.00909 Eigenvalues --- 0.01221 0.01408 0.01440 0.01536 0.01578 Eigenvalues --- 0.01676 0.01977 0.02117 0.02297 0.02465 Eigenvalues --- 0.02633 0.02792 0.03302 0.03362 0.03579 Eigenvalues --- 0.03989 0.04109 0.04308 0.04663 0.05018 Eigenvalues --- 0.05471 0.05807 0.06699 0.06827 0.08667 Eigenvalues --- 0.09351 0.09976 0.11837 0.12303 0.12474 Eigenvalues --- 0.13304 0.15172 0.16122 0.17270 0.19249 Eigenvalues --- 0.21943 0.23252 0.24755 0.25163 0.26233 Eigenvalues --- 0.27829 0.28635 0.31342 0.32197 0.32801 Eigenvalues --- 0.32999 0.33585 0.35936 0.36030 0.36106 Eigenvalues --- 0.36221 0.36311 0.39046 0.44738 0.49294 Eigenvalues --- 0.50136 0.83659 0.921191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D37 D31 D36 1 0.38690 0.34691 0.20553 -0.19819 0.19095 D75 D2 D35 D93 D95 1 0.18672 0.18636 0.17816 -0.16879 0.16621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04354 -0.03566 0.00539 -0.00423 2 R2 -0.04519 0.05516 0.00073 -0.00185 3 R3 -0.00016 -0.00025 0.00058 0.00501 4 R4 0.00167 0.00110 -0.00765 0.00819 5 R5 -0.00369 -0.01185 0.00004 0.00909 6 R6 -0.39323 0.34691 0.00127 0.01221 7 R7 0.04351 -0.03533 -0.00024 0.01408 8 R8 0.00159 0.00126 -0.00058 0.01440 9 R9 -0.00023 -0.00944 0.00113 0.01536 10 R10 -0.40780 0.38690 0.00368 0.01578 11 R11 -0.00010 -0.00064 -0.00179 0.01676 12 R12 -0.00434 -0.00324 -0.00044 0.01977 13 R13 -0.00177 0.00045 -0.00480 0.02117 14 R14 -0.01219 0.01029 -0.00259 0.02297 15 R15 0.19804 -0.11611 -0.00620 0.02465 16 R16 -0.01744 -0.00592 -0.00151 0.02633 17 R17 -0.00148 0.00040 0.00499 0.02792 18 R18 0.09235 0.03851 0.00082 0.03302 19 R19 0.08984 0.03490 -0.00903 0.03362 20 R20 0.00168 0.00429 -0.00275 0.03579 21 R21 0.01114 0.00269 -0.00565 0.03989 22 R22 -0.00323 -0.00010 -0.00839 0.04109 23 R23 0.05938 -0.04333 -0.00271 0.04308 24 R24 -0.00308 -0.00324 0.00821 0.04663 25 R25 0.00694 0.00178 -0.00377 0.05018 26 R26 0.00661 -0.00211 0.00628 0.05471 27 R27 0.00850 -0.00128 -0.00955 0.05807 28 R28 -0.00064 -0.00052 0.01575 0.06699 29 A1 -0.01137 0.00639 0.00677 0.06827 30 A2 0.00040 0.00971 0.00912 0.08667 31 A3 0.01170 -0.00770 -0.03305 0.09351 32 A4 -0.01192 0.00314 0.01767 0.09976 33 A5 0.00300 0.00206 0.02331 0.11837 34 A6 0.03993 -0.07375 -0.02090 0.12303 35 A7 0.00170 0.00020 0.00007 0.12474 36 A8 0.02429 0.03177 0.03309 0.13304 37 A9 0.06674 -0.05049 0.02188 0.15172 38 A10 -0.01438 0.00345 0.06564 0.16122 39 A11 0.00395 0.00294 -0.03622 0.17270 40 A12 0.04105 -0.08439 -0.02798 0.19249 41 A13 0.00271 0.00002 -0.01726 0.21943 42 A14 0.01773 0.04390 0.01047 0.23252 43 A15 0.06997 -0.05812 -0.00965 0.24755 44 A16 -0.01068 0.00656 0.00142 0.25163 45 A17 0.01145 -0.00571 0.01180 0.26233 46 A18 -0.00021 0.00685 -0.00012 0.27829 47 A19 -0.00088 0.01395 -0.01832 0.28635 48 A20 -0.00081 -0.01333 -0.03534 0.31342 49 A21 -0.00996 0.01023 0.00663 0.32197 50 A22 0.01120 -0.01153 0.00780 0.32801 51 A23 -0.00132 0.00775 -0.00389 0.32999 52 A24 0.00370 -0.00848 0.00834 0.33585 53 A25 -0.06379 0.02374 -0.01220 0.35936 54 A26 -0.00318 0.00773 -0.00122 0.36030 55 A27 -0.00956 0.00369 -0.00107 0.36106 56 A28 -0.00322 -0.00990 -0.00209 0.36221 57 A29 0.00067 0.01026 -0.00954 0.36311 58 A30 0.00545 -0.00240 -0.01733 0.39046 59 A31 0.01093 -0.01098 0.01126 0.44738 60 A32 -0.08651 0.05368 0.01009 0.49294 61 A33 -0.03704 0.00883 0.00642 0.50136 62 A34 -0.00239 -0.00252 -0.00419 0.83659 63 A35 0.00063 0.00445 0.00490 0.92119 64 A36 0.00176 -0.00085 0.000001000.00000 65 A37 0.06356 -0.07079 0.000001000.00000 66 A38 0.01723 -0.02525 0.000001000.00000 67 A39 0.07090 -0.07240 0.000001000.00000 68 A40 0.06498 -0.10016 0.000001000.00000 69 A41 -0.00244 -0.01442 0.000001000.00000 70 A42 -0.00329 0.00779 0.000001000.00000 71 A43 0.01571 0.00151 0.000001000.00000 72 A44 -0.02188 0.00145 0.000001000.00000 73 A45 0.02090 -0.01124 0.000001000.00000 74 A46 0.05644 -0.06104 0.000001000.00000 75 A47 0.07640 -0.03831 0.000001000.00000 76 A48 -0.00539 0.00574 0.000001000.00000 77 A49 -0.01607 -0.00253 0.000001000.00000 78 A50 0.01545 0.00109 0.000001000.00000 79 A51 -0.00293 -0.00033 0.000001000.00000 80 A52 -0.00082 -0.00245 0.000001000.00000 81 A53 0.00381 0.00340 0.000001000.00000 82 A54 0.01498 -0.00531 0.000001000.00000 83 A55 -0.01005 0.00091 0.000001000.00000 84 D1 0.00123 0.06895 0.000001000.00000 85 D2 -0.15561 0.18636 0.000001000.00000 86 D3 -0.04929 0.07608 0.000001000.00000 87 D4 -0.00834 -0.03302 0.000001000.00000 88 D5 -0.16518 0.08439 0.000001000.00000 89 D6 -0.05886 -0.02589 0.000001000.00000 90 D7 -0.00165 -0.00537 0.000001000.00000 91 D8 -0.00904 -0.10622 0.000001000.00000 92 D9 0.00721 0.09626 0.000001000.00000 93 D10 -0.00018 -0.00458 0.000001000.00000 94 D11 0.15137 -0.15742 0.000001000.00000 95 D12 0.14284 -0.13615 0.000001000.00000 96 D13 0.14902 -0.15204 0.000001000.00000 97 D14 -0.00158 -0.04314 0.000001000.00000 98 D15 -0.01011 -0.02187 0.000001000.00000 99 D16 -0.00393 -0.03776 0.000001000.00000 100 D17 0.05749 -0.03131 0.000001000.00000 101 D18 0.04896 -0.01004 0.000001000.00000 102 D19 0.05514 -0.02593 0.000001000.00000 103 D20 0.01729 -0.01046 0.000001000.00000 104 D21 0.03144 -0.02505 0.000001000.00000 105 D22 0.01690 0.00083 0.000001000.00000 106 D23 0.01226 0.00573 0.000001000.00000 107 D24 0.02641 -0.00886 0.000001000.00000 108 D25 0.01187 0.01702 0.000001000.00000 109 D26 -0.00123 0.02007 0.000001000.00000 110 D27 0.01291 0.00548 0.000001000.00000 111 D28 -0.00163 0.03136 0.000001000.00000 112 D29 -0.00006 -0.06865 0.000001000.00000 113 D30 0.00802 0.03309 0.000001000.00000 114 D31 0.15609 -0.19819 0.000001000.00000 115 D32 0.16417 -0.09645 0.000001000.00000 116 D33 0.04365 -0.06893 0.000001000.00000 117 D34 0.05172 0.03280 0.000001000.00000 118 D35 -0.13448 0.17816 0.000001000.00000 119 D36 -0.14665 0.19095 0.000001000.00000 120 D37 -0.14348 0.20553 0.000001000.00000 121 D38 0.01532 0.05425 0.000001000.00000 122 D39 0.00315 0.06703 0.000001000.00000 123 D40 0.00633 0.08162 0.000001000.00000 124 D41 -0.03529 0.03103 0.000001000.00000 125 D42 -0.04747 0.04382 0.000001000.00000 126 D43 -0.04429 0.05840 0.000001000.00000 127 D44 -0.02142 0.06902 0.000001000.00000 128 D45 0.00003 0.04916 0.000001000.00000 129 D46 -0.00262 0.02956 0.000001000.00000 130 D47 -0.01907 0.05084 0.000001000.00000 131 D48 0.00237 0.03098 0.000001000.00000 132 D49 -0.00027 0.01138 0.000001000.00000 133 D50 -0.00210 0.03227 0.000001000.00000 134 D51 0.01934 0.01241 0.000001000.00000 135 D52 0.01669 -0.00719 0.000001000.00000 136 D53 -0.03388 0.03496 0.000001000.00000 137 D54 -0.02994 0.02054 0.000001000.00000 138 D55 -0.02013 0.00811 0.000001000.00000 139 D56 -0.00686 -0.02968 0.000001000.00000 140 D57 0.00741 -0.04788 0.000001000.00000 141 D58 -0.00910 -0.03905 0.000001000.00000 142 D59 -0.01598 0.00168 0.000001000.00000 143 D60 -0.00171 -0.01653 0.000001000.00000 144 D61 -0.01822 -0.00770 0.000001000.00000 145 D62 -0.00110 -0.01257 0.000001000.00000 146 D63 0.01317 -0.03078 0.000001000.00000 147 D64 -0.00333 -0.02195 0.000001000.00000 148 D65 -0.02847 0.05800 0.000001000.00000 149 D66 0.04259 -0.04127 0.000001000.00000 150 D67 0.05196 -0.04086 0.000001000.00000 151 D68 0.03267 -0.02255 0.000001000.00000 152 D69 0.04204 -0.02214 0.000001000.00000 153 D70 0.04543 -0.02625 0.000001000.00000 154 D71 0.05479 -0.02584 0.000001000.00000 155 D72 0.09751 -0.13139 0.000001000.00000 156 D73 -0.06028 0.07242 0.000001000.00000 157 D74 0.04661 0.01707 0.000001000.00000 158 D75 -0.09413 0.18672 0.000001000.00000 159 D76 0.00874 0.06535 0.000001000.00000 160 D77 0.17103 -0.11832 0.000001000.00000 161 D78 0.04676 -0.02773 0.000001000.00000 162 D79 -0.09398 0.14192 0.000001000.00000 163 D80 0.00889 0.02055 0.000001000.00000 164 D81 0.17117 -0.16312 0.000001000.00000 165 D82 -0.01176 -0.06638 0.000001000.00000 166 D83 -0.01192 -0.02407 0.000001000.00000 167 D84 -0.07737 0.08387 0.000001000.00000 168 D85 -0.07715 0.03300 0.000001000.00000 169 D86 -0.00860 -0.02353 0.000001000.00000 170 D87 -0.07689 0.04626 0.000001000.00000 171 D88 0.10487 -0.08418 0.000001000.00000 172 D89 -0.11086 0.11681 0.000001000.00000 173 D90 0.07090 -0.01364 0.000001000.00000 174 D91 0.06699 -0.10814 0.000001000.00000 175 D92 -0.00130 -0.03834 0.000001000.00000 176 D93 0.18047 -0.16879 0.000001000.00000 177 D94 -0.11202 0.09642 0.000001000.00000 178 D95 -0.18030 0.16621 0.000001000.00000 179 D96 0.00146 0.03577 0.000001000.00000 180 D97 -0.04728 0.03166 0.000001000.00000 181 D98 -0.04452 0.05715 0.000001000.00000 182 D99 -0.00623 -0.00073 0.000001000.00000 183 D100 -0.00346 0.02477 0.000001000.00000 184 D101 -0.17288 0.11820 0.000001000.00000 185 D102 -0.17011 0.14370 0.000001000.00000 186 D103 0.01104 0.04229 0.000001000.00000 187 D104 0.00865 0.01968 0.000001000.00000 RFO step: Lambda0=3.673130617D-03 Lambda=-6.62862977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03282726 RMS(Int)= 0.00060926 Iteration 2 RMS(Cart)= 0.00054607 RMS(Int)= 0.00036132 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00036132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56127 0.00736 0.00000 0.01229 0.01234 2.57360 R2 2.71231 -0.01002 0.00000 -0.01737 -0.01705 2.69526 R3 2.05340 -0.00093 0.00000 0.00008 0.00008 2.05348 R4 2.05455 -0.00025 0.00000 -0.00028 -0.00028 2.05428 R5 2.87489 0.00458 0.00000 -0.00161 -0.00159 2.87330 R6 4.32176 0.05281 0.00000 0.00794 0.00776 4.32952 R7 2.55644 0.00655 0.00000 0.01329 0.01358 2.57001 R8 2.05505 -0.00014 0.00000 0.00006 0.00006 2.05511 R9 2.84769 -0.00328 0.00000 0.00348 0.00356 2.85125 R10 4.30989 0.05671 0.00000 -0.02570 -0.02532 4.28458 R11 2.05304 -0.00100 0.00000 0.00001 0.00001 2.05305 R12 2.06166 -0.00577 0.00000 0.00016 0.00004 2.06170 R13 2.07843 0.00095 0.00000 -0.00102 -0.00102 2.07742 R14 2.93085 -0.00655 0.00000 -0.00372 -0.00404 2.92681 R15 7.47862 0.02234 0.00000 0.16034 0.16011 7.63873 R16 2.08239 -0.00307 0.00000 -0.00224 -0.00260 2.07979 R17 2.07650 0.00089 0.00000 -0.00013 -0.00013 2.07637 R18 5.16827 0.02537 0.00000 0.14620 0.14605 5.31431 R19 5.35105 0.00874 0.00000 0.16598 0.16651 5.51755 R20 2.77757 -0.00910 0.00000 -0.00325 -0.00296 2.77462 R21 2.62894 0.00261 0.00000 -0.00074 -0.00089 2.62805 R22 2.26745 -0.00225 0.00000 0.00010 0.00016 2.26761 R23 2.55265 0.01109 0.00000 0.01464 0.01425 2.56690 R24 2.02460 -0.00644 0.00000 0.00159 0.00143 2.02603 R25 2.79979 0.00099 0.00000 -0.00252 -0.00250 2.79729 R26 2.02956 -0.00789 0.00000 0.00055 0.00055 2.03011 R27 2.64258 0.00257 0.00000 0.00489 0.00468 2.64726 R28 2.26739 0.00370 0.00000 0.00052 0.00052 2.26791 A1 2.12237 -0.00201 0.00000 -0.00407 -0.00484 2.11752 A2 2.08963 0.00092 0.00000 -0.00314 -0.00308 2.08655 A3 2.06721 0.00090 0.00000 0.00398 0.00403 2.07124 A4 2.09587 -0.00346 0.00000 -0.00444 -0.00415 2.09172 A5 2.14105 0.00200 0.00000 0.00129 -0.00082 2.14022 A6 1.56407 0.00931 0.00000 0.03697 0.03712 1.60118 A7 2.04498 0.00088 0.00000 0.00041 0.00077 2.04575 A8 1.85482 -0.01002 0.00000 -0.02421 -0.02461 1.83021 A9 1.34848 0.01098 0.00000 0.03473 0.03508 1.38356 A10 2.10583 -0.00185 0.00000 -0.00301 -0.00279 2.10304 A11 2.15408 0.00586 0.00000 0.00067 -0.00118 2.15290 A12 1.56135 0.00809 0.00000 0.03695 0.03703 1.59838 A13 2.02174 -0.00464 0.00000 -0.00067 -0.00055 2.02119 A14 1.86505 -0.00584 0.00000 -0.02850 -0.02873 1.83631 A15 1.34665 0.00879 0.00000 0.03855 0.03902 1.38567 A16 2.11380 -0.00421 0.00000 -0.00525 -0.00579 2.10801 A17 2.06976 0.00193 0.00000 0.00419 0.00410 2.07386 A18 2.09627 0.00218 0.00000 -0.00202 -0.00210 2.09416 A19 1.87126 0.00041 0.00000 -0.00478 -0.00473 1.86653 A20 1.90011 0.00043 0.00000 0.00477 0.00500 1.90511 A21 2.01286 -0.00202 0.00000 -0.00494 -0.00542 2.00745 A22 1.82506 -0.00058 0.00000 0.00641 0.00631 1.83137 A23 1.91211 -0.00085 0.00000 -0.00494 -0.00479 1.90732 A24 1.93216 0.00267 0.00000 0.00431 0.00439 1.93655 A25 1.55517 0.01349 0.00000 0.00549 0.00511 1.56028 A26 2.01124 -0.00202 0.00000 -0.00313 -0.00358 2.00766 A27 1.87385 0.00023 0.00000 0.00122 0.00176 1.87561 A28 1.90875 0.00224 0.00000 0.00154 0.00154 1.91029 A29 1.91529 -0.00049 0.00000 -0.00774 -0.00808 1.90721 A30 1.90283 -0.00185 0.00000 0.00289 0.00309 1.90592 A31 1.84454 0.00232 0.00000 0.00598 0.00603 1.85057 A32 1.43313 0.01298 0.00000 -0.01379 -0.01394 1.41920 A33 1.47088 0.01297 0.00000 0.00144 0.00080 1.47168 A34 1.89371 0.00457 0.00000 0.00081 0.00077 1.89448 A35 2.23578 -0.00833 0.00000 -0.00367 -0.00343 2.23236 A36 2.15337 0.00378 0.00000 0.00259 0.00232 2.15570 A37 1.52076 0.01582 0.00000 0.05181 0.05184 1.57260 A38 1.92779 -0.00395 0.00000 -0.00205 -0.00251 1.92528 A39 1.34256 0.00127 0.00000 0.02044 0.02100 1.36356 A40 2.59105 0.00698 0.00000 0.01502 0.01475 2.60580 A41 0.88968 0.01330 0.00000 0.00616 0.00623 0.89591 A42 1.87331 -0.00275 0.00000 -0.00119 -0.00141 1.87190 A43 2.13118 -0.00011 0.00000 -0.00555 -0.00732 2.12386 A44 2.27709 0.00210 0.00000 0.00234 0.00135 2.27844 A45 1.87993 -0.01164 0.00000 -0.00557 -0.00584 1.87409 A46 1.53403 0.01927 0.00000 0.02617 0.02628 1.56031 A47 1.35510 0.00072 0.00000 0.02823 0.02843 1.38353 A48 1.89592 0.00056 0.00000 -0.00227 -0.00220 1.89372 A49 2.25691 0.00061 0.00000 -0.00422 -0.00470 2.25221 A50 2.12972 -0.00146 0.00000 0.00457 0.00352 2.13324 A51 1.86718 -0.00184 0.00000 0.00000 0.00002 1.86720 A52 2.28523 0.00250 0.00000 0.00266 0.00265 2.28788 A53 2.13041 -0.00059 0.00000 -0.00271 -0.00272 2.12770 A54 1.89153 -0.00079 0.00000 0.00046 0.00026 1.89179 A55 0.96058 0.00973 0.00000 -0.00908 -0.00907 0.95151 D1 3.08187 -0.00085 0.00000 -0.02860 -0.02862 3.05325 D2 -0.11589 -0.01318 0.00000 -0.08812 -0.08808 -0.20398 D3 1.18540 0.00587 0.00000 -0.02194 -0.02163 1.16377 D4 0.03757 0.00129 0.00000 0.01053 0.01040 0.04797 D5 3.12299 -0.01104 0.00000 -0.04898 -0.04907 3.07392 D6 -1.85890 0.00801 0.00000 0.01720 0.01739 -1.84152 D7 0.01472 0.00180 0.00000 -0.00493 -0.00491 0.00981 D8 -3.03900 0.00292 0.00000 0.03543 0.03544 -3.00356 D9 3.06023 -0.00031 0.00000 -0.04396 -0.04397 3.01626 D10 0.00652 0.00081 0.00000 -0.00360 -0.00362 0.00289 D11 0.08565 0.01045 0.00000 0.09437 0.09437 0.18002 D12 2.22516 0.00864 0.00000 0.08318 0.08288 2.30804 D13 -2.06465 0.01260 0.00000 0.09160 0.09167 -1.97298 D14 -3.11058 -0.00168 0.00000 0.03634 0.03624 -3.07434 D15 -0.97106 -0.00349 0.00000 0.02514 0.02474 -0.94632 D16 1.02231 0.00047 0.00000 0.03357 0.03353 1.05585 D17 -1.33138 -0.00788 0.00000 0.02547 0.02526 -1.30611 D18 0.80814 -0.00970 0.00000 0.01428 0.01377 0.82191 D19 2.80151 -0.00574 0.00000 0.02270 0.02256 2.82408 D20 -1.01266 -0.00501 0.00000 0.02604 0.02569 -0.98698 D21 0.88788 0.00102 0.00000 0.03176 0.03146 0.91933 D22 3.04257 -0.00617 0.00000 0.02368 0.02367 3.06624 D23 -3.13060 -0.00280 0.00000 0.02235 0.02220 -3.10839 D24 -1.23006 0.00323 0.00000 0.02808 0.02797 -1.20208 D25 0.92464 -0.00396 0.00000 0.01999 0.02018 0.94482 D26 1.14649 -0.00725 0.00000 0.01165 0.01161 1.15810 D27 3.04703 -0.00122 0.00000 0.01737 0.01738 3.06442 D28 -1.08146 -0.00841 0.00000 0.00929 0.00959 -1.07187 D29 -3.08917 -0.00046 0.00000 0.02543 0.02531 -3.06386 D30 -0.03677 -0.00162 0.00000 -0.01523 -0.01520 -0.05197 D31 0.11434 0.01243 0.00000 0.08643 0.08638 0.20072 D32 -3.11645 0.01127 0.00000 0.04577 0.04587 -3.07058 D33 -1.18042 -0.00266 0.00000 0.01432 0.01403 -1.16638 D34 1.87198 -0.00382 0.00000 -0.02634 -0.02647 1.84550 D35 -2.26634 -0.01181 0.00000 -0.05719 -0.05729 -2.32363 D36 2.05174 -0.01154 0.00000 -0.06451 -0.06463 1.98711 D37 -0.13181 -0.01394 0.00000 -0.07047 -0.07051 -0.20232 D38 0.93443 0.00044 0.00000 0.00119 0.00122 0.93565 D39 -1.03068 0.00071 0.00000 -0.00613 -0.00611 -1.03680 D40 3.06895 -0.00169 0.00000 -0.01209 -0.01200 3.05696 D41 -0.85830 0.00248 0.00000 0.01582 0.01568 -0.84262 D42 -2.82341 0.00275 0.00000 0.00849 0.00834 -2.81507 D43 1.27623 0.00035 0.00000 0.00254 0.00246 1.27869 D44 -0.90664 -0.00500 0.00000 -0.00995 -0.00940 -0.91603 D45 0.96853 -0.00226 0.00000 0.00808 0.00870 0.97723 D46 -3.06937 0.00035 0.00000 0.01654 0.01638 -3.05300 D47 1.22268 -0.00516 0.00000 -0.00524 -0.00506 1.21762 D48 3.09785 -0.00242 0.00000 0.01279 0.01303 3.11088 D49 -0.94006 0.00019 0.00000 0.02125 0.02071 -0.91934 D50 -3.08038 -0.00732 0.00000 0.00631 0.00593 -3.07446 D51 -1.20522 -0.00458 0.00000 0.02435 0.02402 -1.18119 D52 1.04006 -0.00197 0.00000 0.03280 0.03170 1.07177 D53 0.32433 0.00312 0.00000 -0.00743 -0.00790 0.31643 D54 2.33998 0.00351 0.00000 -0.00112 -0.00136 2.33862 D55 -1.87178 0.00589 0.00000 0.00501 0.00486 -1.86692 D56 0.03236 0.00229 0.00000 -0.01709 -0.01697 0.01539 D57 -2.08486 0.00379 0.00000 -0.01052 -0.01061 -2.09547 D58 2.18579 0.00233 0.00000 -0.01503 -0.01508 2.17071 D59 2.14487 0.00077 0.00000 -0.03059 -0.03047 2.11440 D60 0.02765 0.00227 0.00000 -0.02402 -0.02411 0.00355 D61 -1.98488 0.00080 0.00000 -0.02853 -0.02858 -2.01346 D62 -2.13450 0.00108 0.00000 -0.02326 -0.02314 -2.15763 D63 2.03148 0.00258 0.00000 -0.01669 -0.01678 2.01470 D64 0.01894 0.00111 0.00000 -0.02121 -0.02125 -0.00232 D65 1.28070 -0.00236 0.00000 0.00825 0.00832 1.28902 D66 -1.32601 0.00789 0.00000 0.02628 0.02646 -1.29956 D67 -1.71275 0.01076 0.00000 0.03925 0.03943 -1.67332 D68 0.87185 0.00522 0.00000 0.01821 0.01801 0.88986 D69 0.48512 0.00809 0.00000 0.03117 0.03098 0.51609 D70 2.92115 0.00407 0.00000 0.02101 0.02086 2.94201 D71 2.53442 0.00694 0.00000 0.03397 0.03383 2.56825 D72 0.94467 -0.00613 0.00000 0.02310 0.02334 0.96801 D73 1.88772 0.00525 0.00000 0.00288 0.00282 1.89054 D74 1.86707 -0.00288 0.00000 -0.00913 -0.00906 1.85802 D75 0.65679 0.01238 0.00000 -0.03199 -0.03232 0.62447 D76 -0.06227 -0.00354 0.00000 -0.02319 -0.02309 -0.08536 D77 3.13436 0.00934 0.00000 0.05178 0.05137 -3.09745 D78 -1.24772 -0.00417 0.00000 0.00205 0.00216 -1.24556 D79 -2.45801 0.01109 0.00000 -0.02081 -0.02109 -2.47910 D80 3.10613 -0.00483 0.00000 -0.01201 -0.01187 3.09426 D81 0.01957 0.00804 0.00000 0.06296 0.06260 0.08217 D82 0.07689 0.00329 0.00000 0.02692 0.02686 0.10375 D83 -3.08996 0.00428 0.00000 0.01627 0.01613 -3.07383 D84 0.31575 0.00339 0.00000 -0.01717 -0.01744 0.29830 D85 -2.79541 0.00195 0.00000 -0.00443 -0.00464 -2.80006 D86 0.02961 0.00454 0.00000 -0.02025 -0.02020 0.00941 D87 -1.60817 -0.01286 0.00000 -0.04651 -0.04649 -1.65466 D88 1.57152 -0.00376 0.00000 0.01141 0.01131 1.58284 D89 -2.65888 0.00048 0.00000 -0.00926 -0.00914 -2.66802 D90 0.52081 0.00957 0.00000 0.04866 0.04866 0.56947 D91 1.66093 0.01983 0.00000 0.03655 0.03650 1.69743 D92 0.02315 0.00244 0.00000 0.01029 0.01021 0.03336 D93 -3.08035 0.01153 0.00000 0.06821 0.06801 -3.01233 D94 -1.54195 0.00538 0.00000 -0.04730 -0.04734 -1.58928 D95 3.10346 -0.01202 0.00000 -0.07356 -0.07362 3.02983 D96 -0.00004 -0.00292 0.00000 -0.01563 -0.01582 -0.01586 D97 -1.86180 0.00505 0.00000 0.00282 0.00302 -1.85878 D98 1.25059 0.00763 0.00000 0.00087 0.00108 1.25166 D99 0.02300 -0.00062 0.00000 0.00573 0.00573 0.02873 D100 3.13539 0.00196 0.00000 0.00378 0.00379 3.13917 D101 3.12983 -0.00887 0.00000 -0.04735 -0.04753 3.08230 D102 -0.04097 -0.00629 0.00000 -0.04930 -0.04947 -0.09045 D103 -0.06196 -0.00145 0.00000 -0.02032 -0.02027 -0.08223 D104 3.10566 -0.00381 0.00000 -0.01869 -0.01864 3.08702 Item Value Threshold Converged? Maximum Force 0.056708 0.000450 NO RMS Force 0.008845 0.000300 NO Maximum Displacement 0.138280 0.001800 NO RMS Displacement 0.032855 0.001200 NO Predicted change in Energy=-2.156781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413685 3.846427 -0.930508 2 6 0 -0.336880 3.359109 -1.607089 3 6 0 -0.174665 3.995577 1.145953 4 6 0 -1.335964 4.162488 0.458129 5 1 0 -2.383672 3.879369 -1.419237 6 1 0 -0.444189 3.048809 -2.643396 7 1 0 -0.138953 4.169033 2.218955 8 1 0 -2.247849 4.424145 0.987589 9 6 0 1.151225 3.720030 0.480660 10 1 0 1.613812 2.894376 1.023425 11 1 0 1.821153 4.576377 0.643067 12 6 0 1.067091 3.359976 -1.023355 13 1 0 1.490955 2.356603 -1.180985 14 1 0 1.701146 4.050636 -1.596293 15 6 0 -1.651147 1.751580 1.450812 16 6 0 -0.285842 1.743252 0.910745 17 6 0 -0.374377 1.410211 -0.403162 18 6 0 -1.803589 1.241819 -0.749813 19 8 0 -2.541444 1.527827 0.406130 20 1 0 0.571279 1.856800 1.544711 21 1 0 0.413447 1.198389 -1.102131 22 8 0 -1.995022 1.953580 2.582567 23 8 0 -2.335124 0.954779 -1.786819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361892 0.000000 3 C 2.422624 2.830308 0.000000 4 C 1.426270 2.430784 1.359991 0.000000 5 H 1.086653 2.120216 3.387243 2.168491 0.000000 6 H 2.123701 1.087076 3.915122 3.413943 2.439260 7 H 3.412936 3.915835 1.087518 2.129175 4.284753 8 H 2.169949 3.393885 2.122933 1.086428 2.471445 9 C 2.930210 2.589095 1.508815 2.526338 4.016278 10 H 3.726928 3.307685 2.103879 3.260191 4.787137 11 H 3.670578 3.346946 2.138577 3.189498 4.734920 12 C 2.529724 1.520487 2.579117 2.934876 3.512016 13 H 3.274027 2.127807 3.297751 3.733549 4.169929 14 H 3.191731 2.152179 3.322892 3.668405 4.092239 15 C 3.180481 3.696243 2.703417 2.626260 3.647090 16 C 3.014231 2.992171 2.267301 2.675877 3.793771 17 C 2.700631 2.291081 3.020557 3.039984 3.341619 18 C 2.639823 2.714605 3.718940 3.195013 2.782318 19 O 2.904195 3.502392 3.498397 2.897814 2.981041 20 H 3.745050 3.607704 2.299958 3.183462 4.648387 21 H 3.221797 2.342368 3.636485 3.778986 3.887426 22 O 4.032681 4.719975 3.089872 3.134783 4.458042 23 O 3.153403 3.131467 4.745017 4.040731 2.947999 6 7 8 9 10 6 H 0.000000 7 H 4.999053 0.000000 8 H 4.281214 2.455360 0.000000 9 C 3.571499 2.210844 3.508057 0.000000 10 H 4.207706 2.475122 4.153783 1.091002 0.000000 11 H 4.273883 2.547816 4.086398 1.099323 1.736891 12 C 2.237258 3.552702 4.020595 1.548799 2.169100 13 H 2.522415 4.183431 4.791252 2.176100 2.272381 14 H 2.588927 4.237464 4.733975 2.173809 2.864871 15 C 4.461176 2.953110 2.777272 3.559393 3.485484 16 C 3.789653 2.759965 3.323036 2.481489 2.224066 17 C 2.776424 3.813401 3.811547 2.905833 2.861956 18 C 2.949380 4.489230 3.652825 4.048027 4.189744 19 O 4.001434 4.004282 2.968662 4.295011 4.417541 20 H 4.471275 2.511067 3.853457 2.222648 1.560506 21 H 2.556383 4.489932 4.674926 3.067281 2.972412 22 O 5.560152 2.912978 2.951537 4.175790 4.042240 23 O 2.948613 5.585770 4.443136 4.994267 5.220499 11 12 13 14 15 11 H 0.000000 12 C 2.196635 0.000000 13 H 2.891988 1.100575 0.000000 14 H 2.303375 1.098770 1.756819 0.000000 15 C 4.548494 4.012139 4.143092 5.080195 0.000000 16 C 3.540858 2.860938 2.812212 3.944285 1.468264 17 C 3.992437 2.502809 2.231620 3.564156 2.276817 18 C 5.118413 3.578019 3.504664 4.570466 2.264033 19 O 5.327481 4.292054 4.412034 5.326710 1.390704 20 H 3.125899 3.016675 2.919764 3.994424 2.226895 21 H 4.054399 2.259627 1.583887 3.168230 3.329578 22 O 5.020350 4.935297 5.145753 5.960048 1.199967 23 O 6.024530 4.235908 4.119590 5.090394 3.403671 16 17 18 19 20 16 C 0.000000 17 C 1.358347 0.000000 18 C 2.304874 1.480261 0.000000 19 O 2.321376 2.316240 1.400869 0.000000 20 H 1.072130 2.210863 3.359023 3.330711 0.000000 21 H 2.199443 1.074287 2.245276 3.333881 2.732066 22 O 2.400108 3.440395 3.412917 2.284014 2.769911 23 O 3.478232 2.442633 1.200126 2.275956 4.512196 21 22 23 21 H 0.000000 22 O 4.466322 0.000000 23 O 2.843025 4.494975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.574191 0.745888 1.440603 2 6 0 1.189042 1.464810 0.460878 3 6 0 1.291255 -1.363512 0.489100 4 6 0 0.619490 -0.679602 1.453764 5 1 0 -0.067300 1.253781 2.155690 6 1 0 1.070766 2.544906 0.427167 7 1 0 1.263079 -2.450326 0.461938 8 1 0 0.010148 -1.216370 2.175504 9 6 0 2.227410 -0.705948 -0.494642 10 1 0 1.974451 -1.093996 -1.482425 11 1 0 3.252335 -1.056247 -0.306679 12 6 0 2.167187 0.841434 -0.522237 13 1 0 1.880186 1.175915 -1.530710 14 1 0 3.173202 1.245475 -0.343409 15 6 0 -1.294589 -1.171682 -0.275802 16 6 0 -0.179013 -0.690330 -1.100174 17 6 0 -0.254732 0.665610 -1.128414 18 6 0 -1.394241 1.090141 -0.284340 19 8 0 -1.952152 -0.071764 0.264429 20 1 0 0.446848 -1.365005 -1.650241 21 1 0 0.317802 1.363334 -1.711063 22 8 0 -1.602324 -2.307842 -0.042646 23 8 0 -1.820212 2.181816 -0.025307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106738 0.9977863 0.7278732 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.2804244119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000057 -0.010600 0.011568 Ang= 1.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.633281932 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D+02 7.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D+01 7.21D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-01 9.97D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-03 9.59D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-06 2.81D-04. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-09 7.48D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 72 vectors. Isotropic polarizability for W= 0.000000 104.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.003006341 0.019518855 -0.004015445 2 6 0.007771469 0.006466467 0.007898027 3 6 0.005382593 0.004040283 -0.005579326 4 6 -0.002722146 0.019981946 -0.007407234 5 1 0.000701760 0.000796500 -0.000006415 6 1 0.000138062 -0.001440094 0.000559647 7 1 -0.002282200 -0.001786721 0.000276100 8 1 0.000833035 0.000695606 -0.000254928 9 6 0.013334639 0.017589752 -0.000456425 10 1 0.013489659 0.012094174 -0.003198600 11 1 -0.001788333 0.002799186 -0.003330465 12 6 0.012456368 0.012732598 -0.010662359 13 1 0.010500348 0.017531928 -0.003606772 14 1 -0.001658214 0.001664345 -0.000853791 15 6 0.005055074 -0.007195493 0.010446365 16 6 -0.017364732 -0.029481315 0.005875469 17 6 -0.012848432 -0.024403658 -0.000697558 18 6 0.002665426 -0.010710749 0.002288743 19 8 -0.001973543 -0.001028121 0.000446579 20 1 -0.007716488 -0.017745083 0.005020841 21 1 -0.009025573 -0.015771607 0.002329462 22 8 -0.010203340 -0.002934695 0.005917750 23 8 -0.001739090 -0.003414104 -0.000989665 ------------------------------------------------------------------- Cartesian Forces: Max 0.029481315 RMS 0.009341732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043287283 RMS 0.006648216 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00654 -0.00110 0.00480 0.00832 0.00907 Eigenvalues --- 0.01150 0.01344 0.01388 0.01504 0.01585 Eigenvalues --- 0.01642 0.01899 0.02127 0.02292 0.02492 Eigenvalues --- 0.02544 0.02783 0.03219 0.03319 0.03546 Eigenvalues --- 0.03838 0.04083 0.04339 0.04578 0.04904 Eigenvalues --- 0.05381 0.05681 0.06173 0.06730 0.08170 Eigenvalues --- 0.08945 0.09711 0.11482 0.12042 0.12314 Eigenvalues --- 0.12944 0.13628 0.14950 0.17005 0.19064 Eigenvalues --- 0.21731 0.23267 0.24683 0.25254 0.26230 Eigenvalues --- 0.27854 0.28625 0.32029 0.32353 0.32847 Eigenvalues --- 0.33088 0.33708 0.35788 0.36012 0.36124 Eigenvalues --- 0.36213 0.36316 0.38961 0.43971 0.47708 Eigenvalues --- 0.48287 0.83732 0.919651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D37 D31 D2 1 0.40631 0.37531 0.19815 -0.19801 0.18731 D36 D75 D95 D35 D93 1 0.18300 0.17364 0.17252 0.17065 -0.16726 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04535 -0.04136 0.00631 -0.00654 2 R2 -0.04291 0.05833 0.00056 -0.00110 3 R3 -0.00017 -0.00014 -0.00018 0.00480 4 R4 0.00182 0.00090 -0.00705 0.00832 5 R5 -0.00166 -0.00942 0.00241 0.00907 6 R6 -0.39935 0.37531 -0.00104 0.01150 7 R7 0.04500 -0.04177 0.00098 0.01344 8 R8 0.00168 0.00106 -0.00039 0.01388 9 R9 0.00233 -0.00747 0.00079 0.01504 10 R10 -0.40704 0.40631 0.00310 0.01585 11 R11 -0.00011 -0.00036 0.00108 0.01642 12 R12 -0.00399 -0.00156 0.00006 0.01899 13 R13 -0.00172 0.00063 -0.00384 0.02127 14 R14 -0.01038 0.01014 -0.00376 0.02292 15 R15 0.19036 -0.09447 0.00746 0.02492 16 R16 -0.01590 -0.00223 -0.00492 0.02544 17 R17 -0.00155 0.00053 0.00528 0.02783 18 R18 0.08553 0.02151 -0.00268 0.03219 19 R19 0.08020 0.02500 -0.00820 0.03319 20 R20 0.00502 0.00442 0.00304 0.03546 21 R21 0.01059 0.00050 -0.00777 0.03838 22 R22 -0.00260 -0.00004 0.00459 0.04083 23 R23 0.05981 -0.05097 -0.00153 0.04339 24 R24 -0.00203 -0.00336 -0.00683 0.04578 25 R25 0.00824 0.00180 -0.00750 0.04904 26 R26 0.00696 -0.00205 0.00681 0.05381 27 R27 0.00672 -0.00232 -0.00715 0.05681 28 R28 -0.00077 -0.00064 0.01137 0.06173 29 A1 -0.01308 0.01227 0.00158 0.06730 30 A2 0.00216 0.00701 0.00380 0.08170 31 A3 0.01283 -0.00932 0.04062 0.08945 32 A4 -0.01232 0.00507 -0.01057 0.09711 33 A5 -0.00373 0.00621 -0.02538 0.11482 34 A6 0.03721 -0.07296 -0.02574 0.12042 35 A7 0.00104 0.00141 0.00692 0.12314 36 A8 0.02729 0.02259 0.02593 0.12944 37 A9 0.06774 -0.05729 0.04433 0.13628 38 A10 -0.01480 0.00588 0.01479 0.14950 39 A11 -0.00307 0.00620 -0.01563 0.17005 40 A12 0.03818 -0.08465 -0.00988 0.19064 41 A13 0.00237 0.00238 -0.00941 0.21731 42 A14 0.02135 0.03140 0.00453 0.23267 43 A15 0.07078 -0.06212 -0.00711 0.24683 44 A16 -0.01247 0.01203 0.00053 0.25254 45 A17 0.01264 -0.00777 0.00582 0.26230 46 A18 0.00152 0.00527 0.00205 0.27854 47 A19 0.00098 0.01371 -0.01208 0.28625 48 A20 -0.00169 -0.01528 -0.02082 0.32029 49 A21 -0.01062 0.01482 0.00510 0.32353 50 A22 0.01031 -0.01031 0.00184 0.32847 51 A23 -0.00034 0.00618 -0.00340 0.33088 52 A24 0.00324 -0.01035 0.00663 0.33708 53 A25 -0.06743 0.02571 -0.00759 0.35788 54 A26 -0.00575 0.01077 -0.00047 0.36012 55 A27 -0.00740 0.00409 -0.00100 0.36124 56 A28 -0.00331 -0.01169 -0.00166 0.36213 57 A29 0.00217 0.01076 -0.00649 0.36316 58 A30 0.00601 -0.00534 -0.01027 0.38961 59 A31 0.00937 -0.01003 0.00608 0.43971 60 A32 -0.08674 0.05902 0.00675 0.47708 61 A33 -0.03792 0.01245 0.00442 0.48287 62 A34 -0.00158 -0.00068 -0.00268 0.83732 63 A35 0.00167 0.00276 0.00311 0.91965 64 A36 -0.00001 -0.00096 0.000001000.00000 65 A37 0.06097 -0.06513 0.000001000.00000 66 A38 0.01516 -0.01828 0.000001000.00000 67 A39 0.07433 -0.07916 0.000001000.00000 68 A40 0.06135 -0.09046 0.000001000.00000 69 A41 -0.00231 -0.01074 0.000001000.00000 70 A42 -0.00454 0.00682 0.000001000.00000 71 A43 0.00966 0.00555 0.000001000.00000 72 A44 -0.02730 0.01212 0.000001000.00000 73 A45 0.02117 -0.01415 0.000001000.00000 74 A46 0.05708 -0.06342 0.000001000.00000 75 A47 0.07775 -0.04563 0.000001000.00000 76 A48 -0.00535 0.00759 0.000001000.00000 77 A49 -0.01978 0.00593 0.000001000.00000 78 A50 0.00972 -0.00153 0.000001000.00000 79 A51 -0.00181 -0.00048 0.000001000.00000 80 A52 -0.00197 -0.00239 0.000001000.00000 81 A53 0.00387 0.00340 0.000001000.00000 82 A54 0.01522 -0.00696 0.000001000.00000 83 A55 -0.00852 0.00348 0.000001000.00000 84 D1 0.00656 0.05402 0.000001000.00000 85 D2 -0.15078 0.18731 0.000001000.00000 86 D3 -0.04560 0.07119 0.000001000.00000 87 D4 -0.01087 -0.03103 0.000001000.00000 88 D5 -0.16822 0.10226 0.000001000.00000 89 D6 -0.06304 -0.01386 0.000001000.00000 90 D7 -0.00111 -0.00197 0.000001000.00000 91 D8 -0.01630 -0.08729 0.000001000.00000 92 D9 0.01538 0.08358 0.000001000.00000 93 D10 0.00020 -0.00174 0.000001000.00000 94 D11 0.14567 -0.16589 0.000001000.00000 95 D12 0.13914 -0.14187 0.000001000.00000 96 D13 0.14453 -0.15743 0.000001000.00000 97 D14 -0.00860 -0.03569 0.000001000.00000 98 D15 -0.01513 -0.01167 0.000001000.00000 99 D16 -0.00975 -0.02723 0.000001000.00000 100 D17 0.05505 -0.03820 0.000001000.00000 101 D18 0.04852 -0.01418 0.000001000.00000 102 D19 0.05391 -0.02974 0.000001000.00000 103 D20 0.01291 -0.00768 0.000001000.00000 104 D21 0.02806 -0.02186 0.000001000.00000 105 D22 0.01421 -0.00249 0.000001000.00000 106 D23 0.00818 0.00657 0.000001000.00000 107 D24 0.02334 -0.00762 0.000001000.00000 108 D25 0.00949 0.01176 0.000001000.00000 109 D26 -0.00442 0.01864 0.000001000.00000 110 D27 0.01073 0.00446 0.000001000.00000 111 D28 -0.00312 0.02384 0.000001000.00000 112 D29 -0.00503 -0.05131 0.000001000.00000 113 D30 0.01113 0.03406 0.000001000.00000 114 D31 0.15180 -0.19801 0.000001000.00000 115 D32 0.16795 -0.11264 0.000001000.00000 116 D33 0.04094 -0.06626 0.000001000.00000 117 D34 0.05710 0.01911 0.000001000.00000 118 D35 -0.13467 0.17065 0.000001000.00000 119 D36 -0.14634 0.18300 0.000001000.00000 120 D37 -0.14123 0.19815 0.000001000.00000 121 D38 0.01650 0.03006 0.000001000.00000 122 D39 0.00484 0.04241 0.000001000.00000 123 D40 0.00995 0.05756 0.000001000.00000 124 D41 -0.03927 0.02353 0.000001000.00000 125 D42 -0.05093 0.03588 0.000001000.00000 126 D43 -0.04582 0.05103 0.000001000.00000 127 D44 -0.02186 0.06320 0.000001000.00000 128 D45 -0.00101 0.04277 0.000001000.00000 129 D46 -0.00692 0.03092 0.000001000.00000 130 D47 -0.02019 0.04713 0.000001000.00000 131 D48 0.00066 0.02670 0.000001000.00000 132 D49 -0.00525 0.01486 0.000001000.00000 133 D50 -0.00435 0.03368 0.000001000.00000 134 D51 0.01651 0.01325 0.000001000.00000 135 D52 0.01059 0.00140 0.000001000.00000 136 D53 -0.03322 0.04361 0.000001000.00000 137 D54 -0.02988 0.02752 0.000001000.00000 138 D55 -0.02060 0.01283 0.000001000.00000 139 D56 -0.00434 -0.01884 0.000001000.00000 140 D57 0.00760 -0.03968 0.000001000.00000 141 D58 -0.00814 -0.03069 0.000001000.00000 142 D59 -0.01053 0.01354 0.000001000.00000 143 D60 0.00141 -0.00730 0.000001000.00000 144 D61 -0.01432 0.00169 0.000001000.00000 145 D62 0.00361 -0.00120 0.000001000.00000 146 D63 0.01555 -0.02204 0.000001000.00000 147 D64 -0.00019 -0.01304 0.000001000.00000 148 D65 -0.03033 0.05515 0.000001000.00000 149 D66 0.04128 -0.04345 0.000001000.00000 150 D67 0.05139 -0.04595 0.000001000.00000 151 D68 0.03072 -0.02064 0.000001000.00000 152 D69 0.04083 -0.02314 0.000001000.00000 153 D70 0.04399 -0.02693 0.000001000.00000 154 D71 0.05410 -0.02942 0.000001000.00000 155 D72 0.09846 -0.12329 0.000001000.00000 156 D73 -0.06131 0.07423 0.000001000.00000 157 D74 0.04949 0.01045 0.000001000.00000 158 D75 -0.09309 0.17364 0.000001000.00000 159 D76 0.01369 0.05065 0.000001000.00000 160 D77 0.17485 -0.12558 0.000001000.00000 161 D78 0.04735 -0.02265 0.000001000.00000 162 D79 -0.09523 0.14054 0.000001000.00000 163 D80 0.01155 0.01754 0.000001000.00000 164 D81 0.17271 -0.15869 0.000001000.00000 165 D82 -0.01707 -0.05780 0.000001000.00000 166 D83 -0.01500 -0.02637 0.000001000.00000 167 D84 -0.07557 0.08029 0.000001000.00000 168 D85 -0.07798 0.04262 0.000001000.00000 169 D86 -0.00638 -0.02020 0.000001000.00000 170 D87 -0.07560 0.05272 0.000001000.00000 171 D88 0.10764 -0.09031 0.000001000.00000 172 D89 -0.10986 0.11902 0.000001000.00000 173 D90 0.07339 -0.02401 0.000001000.00000 174 D91 0.06571 -0.09715 0.000001000.00000 175 D92 -0.00352 -0.02423 0.000001000.00000 176 D93 0.17973 -0.16726 0.000001000.00000 177 D94 -0.11086 0.09960 0.000001000.00000 178 D95 -0.18009 0.17252 0.000001000.00000 179 D96 0.00316 0.02949 0.000001000.00000 180 D97 -0.04914 0.02666 0.000001000.00000 181 D98 -0.04550 0.04687 0.000001000.00000 182 D99 -0.00734 -0.00969 0.000001000.00000 183 D100 -0.00370 0.01051 0.000001000.00000 184 D101 -0.17742 0.12204 0.000001000.00000 185 D102 -0.17377 0.14224 0.000001000.00000 186 D103 0.01503 0.04205 0.000001000.00000 187 D104 0.01191 0.02422 0.000001000.00000 RFO step: Lambda0=3.833297448D-03 Lambda=-4.92587598D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03138982 RMS(Int)= 0.00053345 Iteration 2 RMS(Cart)= 0.00049641 RMS(Int)= 0.00031637 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00031637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57360 0.00469 0.00000 0.01009 0.01013 2.58373 R2 2.69526 -0.00616 0.00000 -0.01243 -0.01212 2.68314 R3 2.05348 -0.00060 0.00000 0.00007 0.00007 2.05355 R4 2.05428 -0.00014 0.00000 -0.00005 -0.00005 2.05423 R5 2.87330 0.00280 0.00000 -0.00247 -0.00241 2.87090 R6 4.32952 0.04000 0.00000 0.00420 0.00395 4.33346 R7 2.57001 0.00408 0.00000 0.01126 0.01153 2.58154 R8 2.05511 -0.00009 0.00000 0.00017 0.00017 2.05529 R9 2.85125 -0.00271 0.00000 0.00213 0.00218 2.85343 R10 4.28458 0.04329 0.00000 -0.01708 -0.01679 4.26779 R11 2.05305 -0.00065 0.00000 0.00004 0.00004 2.05309 R12 2.06170 -0.00374 0.00000 0.00078 0.00067 2.06237 R13 2.07742 0.00060 0.00000 -0.00101 -0.00101 2.07641 R14 2.92681 -0.00400 0.00000 -0.00064 -0.00089 2.92592 R15 7.63873 0.01849 0.00000 0.15247 0.15234 7.79106 R16 2.07979 -0.00243 0.00000 -0.00267 -0.00289 2.07689 R17 2.07637 0.00054 0.00000 -0.00028 -0.00028 2.07609 R18 5.31431 0.01981 0.00000 0.15558 0.15523 5.46954 R19 5.51755 0.00777 0.00000 0.17262 0.17329 5.69085 R20 2.77462 -0.00585 0.00000 -0.00084 -0.00065 2.77396 R21 2.62805 0.00191 0.00000 0.00073 0.00058 2.62863 R22 2.26761 -0.00138 0.00000 0.00026 0.00030 2.26791 R23 2.56690 0.00739 0.00000 0.01276 0.01238 2.57929 R24 2.02603 -0.00420 0.00000 0.00233 0.00211 2.02814 R25 2.79729 0.00062 0.00000 -0.00198 -0.00195 2.79534 R26 2.03011 -0.00502 0.00000 0.00176 0.00176 2.03187 R27 2.64726 0.00185 0.00000 0.00360 0.00342 2.65067 R28 2.26791 0.00244 0.00000 0.00043 0.00043 2.26834 A1 2.11752 -0.00157 0.00000 -0.00639 -0.00703 2.11049 A2 2.08655 0.00067 0.00000 -0.00096 -0.00085 2.08570 A3 2.07124 0.00069 0.00000 0.00376 0.00388 2.07512 A4 2.09172 -0.00248 0.00000 -0.00424 -0.00403 2.08769 A5 2.14022 0.00090 0.00000 -0.00107 -0.00305 2.13717 A6 1.60118 0.00689 0.00000 0.03483 0.03504 1.63623 A7 2.04575 0.00071 0.00000 -0.00039 -0.00012 2.04563 A8 1.83021 -0.00761 0.00000 -0.02110 -0.02145 1.80876 A9 1.38356 0.00836 0.00000 0.03484 0.03514 1.41870 A10 2.10304 -0.00133 0.00000 -0.00407 -0.00397 2.09907 A11 2.15290 0.00363 0.00000 -0.00099 -0.00256 2.15034 A12 1.59838 0.00579 0.00000 0.03311 0.03319 1.63157 A13 2.02119 -0.00323 0.00000 -0.00089 -0.00092 2.02028 A14 1.83631 -0.00423 0.00000 -0.02094 -0.02111 1.81520 A15 1.38567 0.00660 0.00000 0.03575 0.03611 1.42178 A16 2.10801 -0.00303 0.00000 -0.00618 -0.00659 2.10142 A17 2.07386 0.00144 0.00000 0.00399 0.00397 2.07783 A18 2.09416 0.00148 0.00000 -0.00139 -0.00141 2.09275 A19 1.86653 -0.00005 0.00000 -0.00408 -0.00404 1.86249 A20 1.90511 0.00038 0.00000 0.00378 0.00397 1.90907 A21 2.00745 -0.00157 0.00000 -0.00613 -0.00651 2.00094 A22 1.83137 -0.00036 0.00000 0.00486 0.00478 1.83615 A23 1.90732 -0.00023 0.00000 -0.00098 -0.00084 1.90648 A24 1.93655 0.00186 0.00000 0.00325 0.00332 1.93987 A25 1.56028 0.00963 0.00000 0.00337 0.00308 1.56336 A26 2.00766 -0.00146 0.00000 -0.00465 -0.00508 2.00259 A27 1.87561 -0.00001 0.00000 0.00117 0.00172 1.87733 A28 1.91029 0.00141 0.00000 -0.00042 -0.00044 1.90985 A29 1.90721 -0.00028 0.00000 -0.00454 -0.00489 1.90232 A30 1.90592 -0.00116 0.00000 0.00398 0.00419 1.91011 A31 1.85057 0.00179 0.00000 0.00518 0.00522 1.85579 A32 1.41920 0.00946 0.00000 -0.01845 -0.01860 1.40059 A33 1.47168 0.00962 0.00000 -0.00403 -0.00469 1.46699 A34 1.89448 0.00293 0.00000 -0.00105 -0.00103 1.89345 A35 2.23236 -0.00530 0.00000 0.00050 0.00064 2.23299 A36 2.15570 0.00240 0.00000 0.00039 0.00023 2.15593 A37 1.57260 0.01108 0.00000 0.04513 0.04517 1.61777 A38 1.92528 -0.00266 0.00000 -0.00482 -0.00518 1.92009 A39 1.36356 0.00161 0.00000 0.02358 0.02406 1.38762 A40 2.60580 0.00531 0.00000 0.00892 0.00875 2.61455 A41 0.89591 0.00987 0.00000 0.00364 0.00364 0.89955 A42 1.87190 -0.00183 0.00000 -0.00017 -0.00029 1.87161 A43 2.12386 -0.00045 0.00000 -0.00483 -0.00627 2.11759 A44 2.27844 0.00092 0.00000 -0.00436 -0.00524 2.27320 A45 1.87409 -0.00863 0.00000 -0.00427 -0.00451 1.86958 A46 1.56031 0.01408 0.00000 0.02411 0.02422 1.58452 A47 1.38353 0.00086 0.00000 0.02926 0.02943 1.41295 A48 1.89372 0.00041 0.00000 -0.00242 -0.00240 1.89132 A49 2.25221 0.00054 0.00000 -0.00542 -0.00590 2.24632 A50 2.13324 -0.00152 0.00000 0.00296 0.00194 2.13518 A51 1.86720 -0.00121 0.00000 0.00035 0.00039 1.86759 A52 2.28788 0.00160 0.00000 0.00145 0.00143 2.28930 A53 2.12770 -0.00034 0.00000 -0.00177 -0.00179 2.12590 A54 1.89179 -0.00057 0.00000 0.00108 0.00089 1.89269 A55 0.95151 0.00691 0.00000 -0.01096 -0.01097 0.94055 D1 3.05325 -0.00084 0.00000 -0.02214 -0.02213 3.03112 D2 -0.20398 -0.00992 0.00000 -0.08199 -0.08189 -0.28587 D3 1.16377 0.00441 0.00000 -0.01782 -0.01756 1.14621 D4 0.04797 0.00091 0.00000 0.00849 0.00841 0.05637 D5 3.07392 -0.00818 0.00000 -0.05136 -0.05136 3.02257 D6 -1.84152 0.00616 0.00000 0.01281 0.01298 -1.82854 D7 0.00981 0.00147 0.00000 -0.00560 -0.00556 0.00425 D8 -3.00356 0.00238 0.00000 0.02644 0.02644 -2.97711 D9 3.01626 -0.00026 0.00000 -0.03633 -0.03627 2.97999 D10 0.00289 0.00064 0.00000 -0.00428 -0.00426 -0.00137 D11 0.18002 0.00786 0.00000 0.09220 0.09218 0.27219 D12 2.30804 0.00653 0.00000 0.08415 0.08384 2.39188 D13 -1.97298 0.00935 0.00000 0.09065 0.09068 -1.88229 D14 -3.07434 -0.00120 0.00000 0.03359 0.03353 -3.04081 D15 -0.94632 -0.00253 0.00000 0.02554 0.02519 -0.92112 D16 1.05585 0.00029 0.00000 0.03204 0.03204 1.08789 D17 -1.30611 -0.00578 0.00000 0.02677 0.02659 -1.27952 D18 0.82191 -0.00712 0.00000 0.01872 0.01825 0.84017 D19 2.82408 -0.00430 0.00000 0.02522 0.02510 2.84918 D20 -0.98698 -0.00403 0.00000 0.02442 0.02414 -0.96284 D21 0.91933 0.00017 0.00000 0.02935 0.02909 0.94842 D22 3.06624 -0.00479 0.00000 0.02282 0.02282 3.08906 D23 -3.10839 -0.00219 0.00000 0.02158 0.02146 -3.08693 D24 -1.20208 0.00201 0.00000 0.02652 0.02641 -1.17567 D25 0.94482 -0.00295 0.00000 0.01998 0.02014 0.96497 D26 1.15810 -0.00526 0.00000 0.01314 0.01313 1.17124 D27 3.06442 -0.00106 0.00000 0.01807 0.01809 3.08250 D28 -1.07187 -0.00602 0.00000 0.01154 0.01182 -1.06005 D29 -3.06386 -0.00032 0.00000 0.01748 0.01739 -3.04647 D30 -0.05197 -0.00125 0.00000 -0.01456 -0.01450 -0.06648 D31 0.20072 0.00943 0.00000 0.07782 0.07775 0.27847 D32 -3.07058 0.00850 0.00000 0.04579 0.04585 -3.02473 D33 -1.16638 -0.00197 0.00000 0.01268 0.01243 -1.15395 D34 1.84550 -0.00290 0.00000 -0.01935 -0.01946 1.82605 D35 -2.32363 -0.00932 0.00000 -0.05080 -0.05085 -2.37449 D36 1.98711 -0.00905 0.00000 -0.05618 -0.05625 1.93086 D37 -0.20232 -0.01066 0.00000 -0.05899 -0.05900 -0.26132 D38 0.93565 -0.00008 0.00000 0.00715 0.00719 0.94284 D39 -1.03680 0.00019 0.00000 0.00177 0.00179 -1.03500 D40 3.05696 -0.00142 0.00000 -0.00104 -0.00095 3.05600 D41 -0.84262 0.00134 0.00000 0.01415 0.01407 -0.82855 D42 -2.81507 0.00161 0.00000 0.00877 0.00867 -2.80639 D43 1.27869 0.00000 0.00000 0.00596 0.00593 1.28462 D44 -0.91603 -0.00366 0.00000 -0.00493 -0.00445 -0.92048 D45 0.97723 -0.00163 0.00000 0.01192 0.01237 0.98960 D46 -3.05300 -0.00024 0.00000 0.01435 0.01408 -3.03892 D47 1.21762 -0.00397 0.00000 -0.00227 -0.00206 1.21556 D48 3.11088 -0.00194 0.00000 0.01457 0.01476 3.12564 D49 -0.91934 -0.00054 0.00000 0.01700 0.01647 -0.90288 D50 -3.07446 -0.00556 0.00000 0.00620 0.00598 -3.06847 D51 -1.18119 -0.00354 0.00000 0.02305 0.02281 -1.15839 D52 1.07177 -0.00214 0.00000 0.02548 0.02451 1.09628 D53 0.31643 0.00213 0.00000 -0.00671 -0.00704 0.30938 D54 2.33862 0.00236 0.00000 -0.00196 -0.00210 2.33652 D55 -1.86692 0.00423 0.00000 0.00403 0.00400 -1.86292 D56 0.01539 0.00179 0.00000 -0.02277 -0.02261 -0.00722 D57 -2.09547 0.00302 0.00000 -0.01767 -0.01774 -2.11320 D58 2.17071 0.00168 0.00000 -0.02355 -0.02359 2.14712 D59 2.11440 0.00049 0.00000 -0.03293 -0.03281 2.08159 D60 0.00355 0.00172 0.00000 -0.02783 -0.02793 -0.02439 D61 -2.01346 0.00038 0.00000 -0.03371 -0.03378 -2.04725 D62 -2.15763 0.00097 0.00000 -0.02577 -0.02561 -2.18325 D63 2.01470 0.00220 0.00000 -0.02067 -0.02074 1.99396 D64 -0.00232 0.00086 0.00000 -0.02655 -0.02659 -0.02890 D65 1.28902 -0.00202 0.00000 0.00840 0.00843 1.29745 D66 -1.29956 0.00592 0.00000 0.02452 0.02466 -1.27490 D67 -1.67332 0.00796 0.00000 0.03759 0.03770 -1.63562 D68 0.88986 0.00393 0.00000 0.01666 0.01643 0.90629 D69 0.51609 0.00597 0.00000 0.02973 0.02948 0.54557 D70 2.94201 0.00340 0.00000 0.02186 0.02171 2.96372 D71 2.56825 0.00544 0.00000 0.03492 0.03475 2.60300 D72 0.96801 -0.00540 0.00000 0.01575 0.01591 0.98392 D73 1.89054 0.00381 0.00000 0.00480 0.00489 1.89543 D74 1.85802 -0.00200 0.00000 -0.00459 -0.00455 1.85346 D75 0.62447 0.00962 0.00000 -0.01924 -0.01936 0.60511 D76 -0.08536 -0.00268 0.00000 -0.01457 -0.01455 -0.09990 D77 -3.09745 0.00701 0.00000 0.05276 0.05259 -3.04486 D78 -1.24556 -0.00299 0.00000 0.00002 0.00008 -1.24547 D79 -2.47910 0.00862 0.00000 -0.01463 -0.01473 -2.49383 D80 3.09426 -0.00367 0.00000 -0.00996 -0.00991 3.08435 D81 0.08217 0.00602 0.00000 0.05737 0.05723 0.13939 D82 0.10375 0.00257 0.00000 0.02045 0.02043 0.12418 D83 -3.07383 0.00331 0.00000 0.01609 0.01606 -3.05777 D84 0.29830 0.00267 0.00000 -0.01315 -0.01338 0.28492 D85 -2.80006 0.00157 0.00000 -0.00788 -0.00809 -2.80814 D86 0.00941 0.00364 0.00000 -0.02137 -0.02128 -0.01187 D87 -1.65466 -0.00898 0.00000 -0.04573 -0.04566 -1.70032 D88 1.58284 -0.00205 0.00000 0.01224 0.01213 1.59497 D89 -2.66802 0.00059 0.00000 -0.00779 -0.00768 -2.67570 D90 0.56947 0.00752 0.00000 0.05017 0.05012 0.61959 D91 1.69743 0.01440 0.00000 0.02757 0.02758 1.72501 D92 0.03336 0.00178 0.00000 0.00322 0.00320 0.03656 D93 -3.01233 0.00871 0.00000 0.06118 0.06100 -2.95133 D94 -1.58928 0.00337 0.00000 -0.04787 -0.04772 -1.63701 D95 3.02983 -0.00925 0.00000 -0.07223 -0.07210 2.95773 D96 -0.01586 -0.00232 0.00000 -0.01426 -0.01431 -0.03017 D97 -1.85878 0.00382 0.00000 0.00538 0.00555 -1.85323 D98 1.25166 0.00571 0.00000 0.00626 0.00641 1.25807 D99 0.02873 -0.00037 0.00000 0.00902 0.00902 0.03775 D100 3.13917 0.00153 0.00000 0.00990 0.00988 -3.13413 D101 3.08230 -0.00660 0.00000 -0.04471 -0.04483 3.03747 D102 -0.09045 -0.00471 0.00000 -0.04384 -0.04397 -0.13441 D103 -0.08223 -0.00116 0.00000 -0.01822 -0.01823 -0.10046 D104 3.08702 -0.00289 0.00000 -0.01906 -0.01906 3.06796 Item Value Threshold Converged? Maximum Force 0.043287 0.000450 NO RMS Force 0.006648 0.000300 NO Maximum Displacement 0.134865 0.001800 NO RMS Displacement 0.031421 0.001200 NO Predicted change in Energy=-1.573750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401111 3.894663 -0.935032 2 6 0 -0.335176 3.352371 -1.597665 3 6 0 -0.161094 3.985243 1.138508 4 6 0 -1.316617 4.212575 0.446193 5 1 0 -2.369342 3.940936 -1.426241 6 1 0 -0.453846 3.021697 -2.626378 7 1 0 -0.125454 4.146076 2.213570 8 1 0 -2.220374 4.495513 0.978677 9 6 0 1.168322 3.732855 0.468459 10 1 0 1.634263 2.900750 0.999087 11 1 0 1.831930 4.591683 0.639857 12 6 0 1.076929 3.389604 -1.038574 13 1 0 1.526986 2.401407 -1.208314 14 1 0 1.678961 4.106150 -1.613977 15 6 0 -1.680506 1.714782 1.459429 16 6 0 -0.313099 1.741963 0.926285 17 6 0 -0.386731 1.401531 -0.393425 18 6 0 -1.809521 1.198980 -0.743803 19 8 0 -2.559806 1.483063 0.406793 20 1 0 0.537685 1.819672 1.575890 21 1 0 0.412422 1.160670 -1.071240 22 8 0 -2.035279 1.901130 2.590671 23 8 0 -2.331838 0.887879 -1.778815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367253 0.000000 3 C 2.417729 2.813801 0.000000 4 C 1.419856 2.424981 1.366094 0.000000 5 H 1.086692 2.124529 3.384710 2.165185 0.000000 6 H 2.126036 1.087050 3.897241 3.406355 2.440175 7 H 3.406494 3.898649 1.087611 2.132349 4.280811 8 H 2.166679 3.390912 2.127570 1.086448 2.472525 9 C 2.932227 2.583437 1.509971 2.530919 4.018489 10 H 3.733922 3.290254 2.102111 3.276319 4.795107 11 H 3.663149 3.352424 2.142094 3.177196 4.726829 12 C 2.531104 1.519214 2.574330 2.934430 3.511558 13 H 3.298219 2.126870 3.296320 3.755503 4.195118 14 H 3.161097 2.150627 3.313094 3.637185 4.056020 15 C 3.250137 3.719870 2.750744 2.719932 3.709090 16 C 3.046701 2.994032 2.258417 2.709512 3.820732 17 C 2.745544 2.293170 3.012191 3.077598 3.383198 18 C 2.733144 2.745881 3.744818 3.277315 2.880528 19 O 2.993140 3.530035 3.542616 2.999551 3.072040 20 H 3.790679 3.630772 2.317173 3.231197 4.686508 21 H 3.283622 2.374780 3.631820 3.821819 3.948939 22 O 4.099626 4.747485 3.156719 3.233889 4.517521 23 O 3.258677 3.176979 4.776669 4.127340 3.073577 6 7 8 9 10 6 H 0.000000 7 H 4.979675 0.000000 8 H 4.276585 2.456777 0.000000 9 C 3.565837 2.211339 3.510731 0.000000 10 H 4.185548 2.474350 4.171559 1.091359 0.000000 11 H 4.284614 2.550782 4.067580 1.098789 1.739935 12 C 2.236011 3.548862 4.020516 1.548330 2.168331 13 H 2.513833 4.181354 4.817771 2.170936 2.265716 14 H 2.598049 4.231741 4.698752 2.176383 2.878036 15 C 4.461674 2.982968 2.873159 3.629113 3.550510 16 C 3.778748 2.733509 3.349996 2.523463 2.267224 17 C 2.759622 3.794366 3.849368 2.931912 2.875963 18 C 2.950295 4.501945 3.742040 4.093611 4.218214 19 O 4.000323 4.035115 3.084983 4.354803 4.466639 20 H 4.481858 2.501708 3.888917 2.298777 1.644358 21 H 2.575324 4.471234 4.717515 3.091633 2.967663 22 O 5.565447 2.971434 3.060001 4.257002 4.122853 23 O 2.966209 5.605633 4.542159 5.039371 5.243887 11 12 13 14 15 11 H 0.000000 12 C 2.198216 0.000000 13 H 2.882020 1.099043 0.000000 14 H 2.310608 1.098621 1.758922 0.000000 15 C 4.613616 4.080257 4.228039 5.143003 0.000000 16 C 3.578280 2.916774 2.894355 4.001326 1.467918 17 C 4.020845 2.551656 2.307836 3.615493 2.281458 18 C 5.165763 3.635562 3.576853 4.623672 2.266479 19 O 5.385646 4.353140 4.489298 5.378777 1.391009 20 H 3.199261 3.096917 3.011465 4.087266 2.223721 21 H 4.088362 2.326109 1.673460 3.251851 3.330417 22 O 5.099025 5.007277 5.231855 6.027998 1.200124 23 O 6.074957 4.292584 4.184108 5.144993 3.405030 16 17 18 19 20 16 C 0.000000 17 C 1.364900 0.000000 18 C 2.307228 1.479230 0.000000 19 O 2.320473 2.317165 1.402677 0.000000 20 H 1.073247 2.215308 3.357917 3.327844 0.000000 21 H 2.203268 1.075218 2.246267 3.335066 2.730800 22 O 2.400296 3.445598 3.415069 2.284564 2.767049 23 O 3.481715 2.442660 1.200354 2.276642 4.511812 21 22 23 21 H 0.000000 22 O 4.466444 0.000000 23 O 2.847112 4.495224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.665102 0.723250 1.464839 2 6 0 1.221212 1.438982 0.441193 3 6 0 1.300063 -1.373713 0.442595 4 6 0 0.701375 -0.696141 1.466646 5 1 0 0.055520 1.233890 2.205485 6 1 0 1.092076 2.517819 0.407838 7 1 0 1.249973 -2.459347 0.400318 8 1 0 0.120732 -1.237774 2.208169 9 6 0 2.240839 -0.721503 -0.542074 10 1 0 1.962473 -1.087600 -1.531796 11 1 0 3.260761 -1.093873 -0.373442 12 6 0 2.204189 0.826393 -0.541915 13 1 0 1.930825 1.177846 -1.546728 14 1 0 3.211747 1.216000 -0.341908 15 6 0 -1.350999 -1.155668 -0.258064 16 6 0 -0.224552 -0.696606 -1.079747 17 6 0 -0.277575 0.666854 -1.113182 18 6 0 -1.410169 1.110001 -0.271177 19 8 0 -1.979375 -0.042452 0.290390 20 1 0 0.350857 -1.382842 -1.671221 21 1 0 0.276608 1.346187 -1.735661 22 8 0 -1.685126 -2.285357 -0.029028 23 8 0 -1.826559 2.207633 -0.020830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2087071 0.9651034 0.7120175 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.6954026812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.001525 -0.009385 0.006590 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.649136623 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D+02 7.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.41D+01 6.91D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.03D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.14D-03 1.08D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.29D-06 3.02D-04. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-09 8.32D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-12 2.97D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 105.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.001880123 0.013550651 -0.005079310 2 6 0.005713501 0.006354736 0.007532694 3 6 0.003618579 0.003754840 -0.005569843 4 6 -0.000824562 0.015152893 -0.003858127 5 1 0.000465492 0.000566684 -0.000014455 6 1 0.000291878 -0.001293350 0.000451924 7 1 -0.002225086 -0.001680790 0.000272708 8 1 0.000606587 0.000490358 -0.000094214 9 6 0.009764897 0.012412370 0.000842758 10 1 0.011928335 0.009609138 -0.002255271 11 1 -0.001874334 0.002515400 -0.002985658 12 6 0.009103500 0.008939400 -0.008700615 13 1 0.008487975 0.013654902 -0.004102494 14 1 -0.001636813 0.001143056 -0.000872354 15 6 0.003951742 -0.003417357 0.008627040 16 6 -0.014033332 -0.024111311 0.003769079 17 6 -0.009484013 -0.017939519 -0.000088575 18 6 0.001776809 -0.007429215 0.001975212 19 8 -0.001301753 -0.000939987 0.000223521 20 1 -0.005281919 -0.013939989 0.003805675 21 1 -0.006614683 -0.012247819 0.001615456 22 8 -0.009530750 -0.002568882 0.005059809 23 8 -0.001021925 -0.002576209 -0.000554962 ------------------------------------------------------------------- Cartesian Forces: Max 0.024111311 RMS 0.007242407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032546894 RMS 0.004954081 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00878 -0.00056 0.00453 0.00800 0.00899 Eigenvalues --- 0.01091 0.01263 0.01361 0.01484 0.01594 Eigenvalues --- 0.01636 0.01850 0.02113 0.02292 0.02440 Eigenvalues --- 0.02567 0.02788 0.03119 0.03290 0.03526 Eigenvalues --- 0.03640 0.04074 0.04313 0.04547 0.04719 Eigenvalues --- 0.05300 0.05552 0.05789 0.06645 0.07698 Eigenvalues --- 0.08326 0.09529 0.10961 0.11457 0.12132 Eigenvalues --- 0.12547 0.12781 0.14803 0.16819 0.19078 Eigenvalues --- 0.21534 0.23341 0.24602 0.25279 0.26196 Eigenvalues --- 0.27854 0.28719 0.32186 0.32630 0.32922 Eigenvalues --- 0.33171 0.33775 0.35665 0.35974 0.36114 Eigenvalues --- 0.36199 0.36308 0.38752 0.43440 0.46486 Eigenvalues --- 0.46777 0.83683 0.918531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D37 D2 1 0.42959 0.40020 -0.19529 0.19093 0.18429 D36 D95 D11 D35 D93 1 0.17545 0.17400 -0.16830 0.16365 -0.16179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04739 -0.04723 0.00675 -0.00878 2 R2 -0.04122 0.06166 0.00034 -0.00056 3 R3 -0.00019 -0.00002 0.00013 0.00453 4 R4 0.00194 0.00071 0.00536 0.00800 5 R5 0.00046 -0.00775 0.00365 0.00899 6 R6 -0.40654 0.40020 -0.00303 0.01091 7 R7 0.04662 -0.04834 0.00229 0.01263 8 R8 0.00176 0.00085 -0.00040 0.01361 9 R9 0.00497 -0.00655 0.00037 0.01484 10 R10 -0.40862 0.42959 0.00166 0.01594 11 R11 -0.00011 -0.00010 0.00332 0.01636 12 R12 -0.00386 -0.00037 -0.00013 0.01850 13 R13 -0.00165 0.00070 -0.00162 0.02113 14 R14 -0.00877 0.01033 -0.00464 0.02292 15 R15 0.18119 -0.07643 0.00448 0.02440 16 R16 -0.01389 0.00070 -0.00997 0.02567 17 R17 -0.00159 0.00067 0.00467 0.02788 18 R18 0.07310 0.01340 -0.00446 0.03119 19 R19 0.06631 0.01876 -0.00666 0.03290 20 R20 0.00761 0.00365 0.00381 0.03526 21 R21 0.00976 -0.00057 -0.00557 0.03640 22 R22 -0.00225 0.00005 0.00329 0.04074 23 R23 0.06053 -0.05860 -0.00207 0.04313 24 R24 -0.00138 -0.00358 -0.00635 0.04547 25 R25 0.00956 0.00210 -0.00793 0.04719 26 R26 0.00710 -0.00201 0.00457 0.05300 27 R27 0.00498 -0.00336 -0.00394 0.05552 28 R28 -0.00090 -0.00067 0.00721 0.05789 29 A1 -0.01402 0.01649 0.00030 0.06645 30 A2 0.00351 0.00462 0.00605 0.07698 31 A3 0.01387 -0.01098 0.04175 0.08326 32 A4 -0.01288 0.00712 -0.00562 0.09529 33 A5 -0.01023 0.01134 0.03186 0.10961 34 A6 0.03458 -0.06974 0.01266 0.11457 35 A7 0.00023 0.00243 0.00747 0.12132 36 A8 0.03045 0.01431 0.01727 0.12547 37 A9 0.06794 -0.06273 -0.00364 0.12781 38 A10 -0.01520 0.00827 0.00888 0.14803 39 A11 -0.00982 0.01036 -0.00856 0.16819 40 A12 0.03559 -0.08226 -0.00535 0.19078 41 A13 0.00179 0.00472 -0.00549 0.21534 42 A14 0.02446 0.02175 0.00196 0.23341 43 A15 0.07117 -0.06644 -0.00496 0.24602 44 A16 -0.01371 0.01636 0.00014 0.25279 45 A17 0.01379 -0.00986 0.00290 0.26196 46 A18 0.00304 0.00356 0.00271 0.27854 47 A19 0.00262 0.01356 -0.00727 0.28719 48 A20 -0.00261 -0.01674 -0.00929 0.32186 49 A21 -0.01064 0.01772 0.00843 0.32630 50 A22 0.00969 -0.00923 0.00226 0.32922 51 A23 0.00008 0.00510 -0.00276 0.33171 52 A24 0.00266 -0.01145 0.00554 0.33775 53 A25 -0.07061 0.03211 -0.00499 0.35665 54 A26 -0.00796 0.01360 -0.00024 0.35974 55 A27 -0.00552 0.00438 -0.00071 0.36114 56 A28 -0.00311 -0.01363 -0.00103 0.36199 57 A29 0.00357 0.01113 -0.00451 0.36308 58 A30 0.00623 -0.00776 -0.00611 0.38752 59 A31 0.00786 -0.00902 0.00325 0.43440 60 A32 -0.08608 0.06329 0.00375 0.46486 61 A33 -0.03835 0.01653 0.00366 0.46777 62 A34 -0.00026 0.00012 -0.00170 0.83683 63 A35 0.00174 0.00154 0.00198 0.91853 64 A36 -0.00135 -0.00064 0.000001000.00000 65 A37 0.05885 -0.05756 0.000001000.00000 66 A38 0.01383 -0.01463 0.000001000.00000 67 A39 0.07708 -0.08295 0.000001000.00000 68 A40 0.05898 -0.07995 0.000001000.00000 69 A41 -0.00222 -0.00773 0.000001000.00000 70 A42 -0.00601 0.00680 0.000001000.00000 71 A43 0.00411 0.00903 0.000001000.00000 72 A44 -0.03163 0.01963 0.000001000.00000 73 A45 0.02145 -0.01490 0.000001000.00000 74 A46 0.05760 -0.06348 0.000001000.00000 75 A47 0.07858 -0.05200 0.000001000.00000 76 A48 -0.00534 0.00880 0.000001000.00000 77 A49 -0.02346 0.01261 0.000001000.00000 78 A50 0.00375 -0.00106 0.000001000.00000 79 A51 -0.00070 -0.00066 0.000001000.00000 80 A52 -0.00302 -0.00251 0.000001000.00000 81 A53 0.00382 0.00361 0.000001000.00000 82 A54 0.01524 -0.00843 0.000001000.00000 83 A55 -0.00652 0.00502 0.000001000.00000 84 D1 0.01151 0.04104 0.000001000.00000 85 D2 -0.14514 0.18429 0.000001000.00000 86 D3 -0.04249 0.06555 0.000001000.00000 87 D4 -0.01325 -0.02846 0.000001000.00000 88 D5 -0.16990 0.11479 0.000001000.00000 89 D6 -0.06726 -0.00396 0.000001000.00000 90 D7 -0.00036 0.00065 0.000001000.00000 91 D8 -0.02289 -0.07119 0.000001000.00000 92 D9 0.02331 0.07118 0.000001000.00000 93 D10 0.00078 -0.00066 0.000001000.00000 94 D11 0.13827 -0.16830 0.000001000.00000 95 D12 0.13360 -0.14196 0.000001000.00000 96 D13 0.13828 -0.15725 0.000001000.00000 97 D14 -0.01604 -0.02788 0.000001000.00000 98 D15 -0.02071 -0.00155 0.000001000.00000 99 D16 -0.01602 -0.01683 0.000001000.00000 100 D17 0.05179 -0.04289 0.000001000.00000 101 D18 0.04712 -0.01656 0.000001000.00000 102 D19 0.05181 -0.03184 0.000001000.00000 103 D20 0.00843 -0.00451 0.000001000.00000 104 D21 0.02456 -0.01813 0.000001000.00000 105 D22 0.01126 -0.00331 0.000001000.00000 106 D23 0.00384 0.00745 0.000001000.00000 107 D24 0.01997 -0.00617 0.000001000.00000 108 D25 0.00666 0.00865 0.000001000.00000 109 D26 -0.00807 0.01793 0.000001000.00000 110 D27 0.00806 0.00431 0.000001000.00000 111 D28 -0.00524 0.01914 0.000001000.00000 112 D29 -0.00918 -0.03756 0.000001000.00000 113 D30 0.01451 0.03367 0.000001000.00000 114 D31 0.14712 -0.19529 0.000001000.00000 115 D32 0.17081 -0.12405 0.000001000.00000 116 D33 0.03853 -0.06189 0.000001000.00000 117 D34 0.06222 0.00934 0.000001000.00000 118 D35 -0.13471 0.16365 0.000001000.00000 119 D36 -0.14608 0.17545 0.000001000.00000 120 D37 -0.13940 0.19093 0.000001000.00000 121 D38 0.01669 0.01216 0.000001000.00000 122 D39 0.00532 0.02395 0.000001000.00000 123 D40 0.01200 0.03944 0.000001000.00000 124 D41 -0.04327 0.01892 0.000001000.00000 125 D42 -0.05464 0.03071 0.000001000.00000 126 D43 -0.04796 0.04620 0.000001000.00000 127 D44 -0.02296 0.05537 0.000001000.00000 128 D45 -0.00326 0.03691 0.000001000.00000 129 D46 -0.01160 0.03053 0.000001000.00000 130 D47 -0.02150 0.04164 0.000001000.00000 131 D48 -0.00180 0.02319 0.000001000.00000 132 D49 -0.01014 0.01681 0.000001000.00000 133 D50 -0.00626 0.03174 0.000001000.00000 134 D51 0.01343 0.01329 0.000001000.00000 135 D52 0.00510 0.00690 0.000001000.00000 136 D53 -0.03238 0.05108 0.000001000.00000 137 D54 -0.02963 0.03383 0.000001000.00000 138 D55 -0.02110 0.01787 0.000001000.00000 139 D56 -0.00040 -0.01234 0.000001000.00000 140 D57 0.00944 -0.03539 0.000001000.00000 141 D58 -0.00541 -0.02653 0.000001000.00000 142 D59 -0.00404 0.02053 0.000001000.00000 143 D60 0.00581 -0.00251 0.000001000.00000 144 D61 -0.00904 0.00635 0.000001000.00000 145 D62 0.00932 0.00579 0.000001000.00000 146 D63 0.01916 -0.01725 0.000001000.00000 147 D64 0.00431 -0.00839 0.000001000.00000 148 D65 -0.03294 0.04988 0.000001000.00000 149 D66 0.03965 -0.04476 0.000001000.00000 150 D67 0.05022 -0.04956 0.000001000.00000 151 D68 0.02857 -0.01826 0.000001000.00000 152 D69 0.03914 -0.02306 0.000001000.00000 153 D70 0.04200 -0.02657 0.000001000.00000 154 D71 0.05257 -0.03137 0.000001000.00000 155 D72 0.09984 -0.11193 0.000001000.00000 156 D73 -0.06257 0.07417 0.000001000.00000 157 D74 0.05173 0.00397 0.000001000.00000 158 D75 -0.09287 0.15793 0.000001000.00000 159 D76 0.01731 0.03865 0.000001000.00000 160 D77 0.17778 -0.12904 0.000001000.00000 161 D78 0.04829 -0.02252 0.000001000.00000 162 D79 -0.09632 0.13145 0.000001000.00000 163 D80 0.01386 0.01216 0.000001000.00000 164 D81 0.17433 -0.15553 0.000001000.00000 165 D82 -0.02166 -0.05145 0.000001000.00000 166 D83 -0.01831 -0.02633 0.000001000.00000 167 D84 -0.07458 0.07703 0.000001000.00000 168 D85 -0.07854 0.04687 0.000001000.00000 169 D86 -0.00355 -0.01745 0.000001000.00000 170 D87 -0.07358 0.05547 0.000001000.00000 171 D88 0.11010 -0.09420 0.000001000.00000 172 D89 -0.10937 0.11776 0.000001000.00000 173 D90 0.07431 -0.03191 0.000001000.00000 174 D91 0.06553 -0.08504 0.000001000.00000 175 D92 -0.00449 -0.01212 0.000001000.00000 176 D93 0.17918 -0.16179 0.000001000.00000 177 D94 -0.10839 0.10108 0.000001000.00000 178 D95 -0.17842 0.17400 0.000001000.00000 179 D96 0.00526 0.02433 0.000001000.00000 180 D97 -0.05180 0.01922 0.000001000.00000 181 D98 -0.04769 0.03656 0.000001000.00000 182 D99 -0.00930 -0.01799 0.000001000.00000 183 D100 -0.00519 -0.00065 0.000001000.00000 184 D101 -0.18168 0.12155 0.000001000.00000 185 D102 -0.17756 0.13889 0.000001000.00000 186 D103 0.01906 0.04301 0.000001000.00000 187 D104 0.01555 0.02777 0.000001000.00000 RFO step: Lambda0=3.659236265D-03 Lambda=-3.59180698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02941737 RMS(Int)= 0.00047908 Iteration 2 RMS(Cart)= 0.00045710 RMS(Int)= 0.00027637 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58373 0.00292 0.00000 0.00869 0.00872 2.59246 R2 2.68314 -0.00359 0.00000 -0.00920 -0.00892 2.67422 R3 2.05355 -0.00038 0.00000 0.00004 0.00004 2.05359 R4 2.05423 -0.00007 0.00000 0.00007 0.00007 2.05430 R5 2.87090 0.00175 0.00000 -0.00255 -0.00246 2.86843 R6 4.33346 0.02986 0.00000 -0.00007 -0.00036 4.33310 R7 2.58154 0.00244 0.00000 0.00998 0.01023 2.59177 R8 2.05529 -0.00005 0.00000 0.00020 0.00020 2.05548 R9 2.85343 -0.00211 0.00000 0.00174 0.00181 2.85524 R10 4.26779 0.03255 0.00000 -0.01442 -0.01422 4.25357 R11 2.05309 -0.00042 0.00000 0.00005 0.00005 2.05314 R12 2.06237 -0.00240 0.00000 0.00101 0.00093 2.06330 R13 2.07641 0.00037 0.00000 -0.00093 -0.00093 2.07548 R14 2.92592 -0.00239 0.00000 0.00087 0.00068 2.92660 R15 7.79106 0.01524 0.00000 0.14724 0.14717 7.93823 R16 2.07689 -0.00186 0.00000 -0.00280 -0.00290 2.07399 R17 2.07609 0.00031 0.00000 -0.00033 -0.00033 2.07576 R18 5.46954 0.01539 0.00000 0.16089 0.16042 5.62996 R19 5.69085 0.00672 0.00000 0.17730 0.17802 5.86886 R20 2.77396 -0.00367 0.00000 0.00112 0.00124 2.77520 R21 2.62863 0.00140 0.00000 0.00150 0.00137 2.63000 R22 2.26791 -0.00088 0.00000 0.00028 0.00031 2.26821 R23 2.57929 0.00484 0.00000 0.01154 0.01118 2.59047 R24 2.02814 -0.00265 0.00000 0.00279 0.00254 2.03068 R25 2.79534 0.00040 0.00000 -0.00156 -0.00152 2.79382 R26 2.03187 -0.00319 0.00000 0.00230 0.00230 2.03417 R27 2.65067 0.00127 0.00000 0.00233 0.00219 2.65286 R28 2.26834 0.00159 0.00000 0.00039 0.00039 2.26873 A1 2.11049 -0.00122 0.00000 -0.00761 -0.00813 2.10236 A2 2.08570 0.00052 0.00000 0.00080 0.00093 2.08663 A3 2.07512 0.00049 0.00000 0.00343 0.00358 2.07870 A4 2.08769 -0.00174 0.00000 -0.00367 -0.00353 2.08416 A5 2.13717 0.00022 0.00000 -0.00390 -0.00565 2.13152 A6 1.63623 0.00503 0.00000 0.03120 0.03146 1.66769 A7 2.04563 0.00054 0.00000 -0.00083 -0.00063 2.04500 A8 1.80876 -0.00569 0.00000 -0.01800 -0.01831 1.79045 A9 1.41870 0.00628 0.00000 0.03422 0.03449 1.45319 A10 2.09907 -0.00098 0.00000 -0.00479 -0.00475 2.09432 A11 2.15034 0.00214 0.00000 -0.00291 -0.00419 2.14615 A12 1.63157 0.00411 0.00000 0.02855 0.02864 1.66022 A13 2.02028 -0.00220 0.00000 -0.00068 -0.00077 2.01950 A14 1.81520 -0.00302 0.00000 -0.01571 -0.01584 1.79936 A15 1.42178 0.00487 0.00000 0.03305 0.03334 1.45512 A16 2.10142 -0.00213 0.00000 -0.00623 -0.00655 2.09487 A17 2.07783 0.00100 0.00000 0.00350 0.00352 2.08135 A18 2.09275 0.00102 0.00000 -0.00082 -0.00080 2.09196 A19 1.86249 -0.00017 0.00000 -0.00192 -0.00188 1.86060 A20 1.90907 0.00024 0.00000 0.00253 0.00268 1.91175 A21 2.00094 -0.00117 0.00000 -0.00654 -0.00685 1.99409 A22 1.83615 -0.00021 0.00000 0.00390 0.00384 1.83999 A23 1.90648 0.00009 0.00000 0.00084 0.00096 1.90744 A24 1.93987 0.00123 0.00000 0.00191 0.00197 1.94184 A25 1.56336 0.00665 0.00000 -0.00118 -0.00139 1.56197 A26 2.00259 -0.00105 0.00000 -0.00546 -0.00588 1.99670 A27 1.87733 -0.00004 0.00000 0.00247 0.00303 1.88035 A28 1.90985 0.00079 0.00000 -0.00242 -0.00247 1.90737 A29 1.90232 -0.00013 0.00000 -0.00223 -0.00255 1.89977 A30 1.91011 -0.00072 0.00000 0.00421 0.00443 1.91454 A31 1.85579 0.00135 0.00000 0.00411 0.00415 1.85994 A32 1.40059 0.00671 0.00000 -0.02339 -0.02352 1.37707 A33 1.46699 0.00697 0.00000 -0.00990 -0.01056 1.45643 A34 1.89345 0.00184 0.00000 -0.00196 -0.00192 1.89154 A35 2.23299 -0.00325 0.00000 0.00349 0.00355 2.23654 A36 2.15593 0.00144 0.00000 -0.00155 -0.00165 2.15428 A37 1.61777 0.00758 0.00000 0.03859 0.03867 1.65644 A38 1.92009 -0.00174 0.00000 -0.00587 -0.00617 1.91393 A39 1.38762 0.00167 0.00000 0.02501 0.02540 1.41302 A40 2.61455 0.00396 0.00000 0.00392 0.00380 2.61835 A41 0.89955 0.00726 0.00000 0.00214 0.00213 0.90168 A42 1.87161 -0.00120 0.00000 0.00012 0.00006 1.87168 A43 2.11759 -0.00052 0.00000 -0.00434 -0.00549 2.11209 A44 2.27320 0.00016 0.00000 -0.00856 -0.00933 2.26388 A45 1.86958 -0.00630 0.00000 -0.00350 -0.00371 1.86587 A46 1.58452 0.01015 0.00000 0.02142 0.02154 1.60606 A47 1.41295 0.00087 0.00000 0.02909 0.02921 1.44217 A48 1.89132 0.00030 0.00000 -0.00230 -0.00230 1.88902 A49 2.24632 0.00047 0.00000 -0.00572 -0.00618 2.24014 A50 2.13518 -0.00146 0.00000 0.00047 -0.00044 2.13474 A51 1.86759 -0.00077 0.00000 0.00061 0.00065 1.86824 A52 2.28930 0.00098 0.00000 0.00054 0.00052 2.28982 A53 2.12590 -0.00017 0.00000 -0.00108 -0.00110 2.12480 A54 1.89269 -0.00039 0.00000 0.00155 0.00139 1.89407 A55 0.94055 0.00482 0.00000 -0.01258 -0.01257 0.92797 D1 3.03112 -0.00075 0.00000 -0.01680 -0.01678 3.01434 D2 -0.28587 -0.00733 0.00000 -0.07437 -0.07423 -0.36011 D3 1.14621 0.00328 0.00000 -0.01398 -0.01377 1.13244 D4 0.05637 0.00061 0.00000 0.00637 0.00633 0.06270 D5 3.02257 -0.00597 0.00000 -0.05119 -0.05113 2.97144 D6 -1.82854 0.00465 0.00000 0.00920 0.00934 -1.81920 D7 0.00425 0.00116 0.00000 -0.00627 -0.00620 -0.00195 D8 -2.97711 0.00186 0.00000 0.01910 0.01910 -2.95801 D9 2.97999 -0.00019 0.00000 -0.02955 -0.02945 2.95054 D10 -0.00137 0.00051 0.00000 -0.00418 -0.00414 -0.00552 D11 0.27219 0.00579 0.00000 0.08745 0.08740 0.35959 D12 2.39188 0.00490 0.00000 0.08284 0.08252 2.47440 D13 -1.88229 0.00687 0.00000 0.08777 0.08776 -1.79454 D14 -3.04081 -0.00086 0.00000 0.03094 0.03091 -3.00990 D15 -0.92112 -0.00175 0.00000 0.02633 0.02602 -0.89510 D16 1.08789 0.00023 0.00000 0.03126 0.03126 1.11915 D17 -1.27952 -0.00420 0.00000 0.02762 0.02748 -1.25204 D18 0.84017 -0.00509 0.00000 0.02301 0.02259 0.86276 D19 2.84918 -0.00312 0.00000 0.02794 0.02783 2.87701 D20 -0.96284 -0.00322 0.00000 0.02249 0.02227 -0.94058 D21 0.94842 -0.00032 0.00000 0.02674 0.02652 0.97495 D22 3.08906 -0.00370 0.00000 0.02087 0.02089 3.10995 D23 -3.08693 -0.00173 0.00000 0.02029 0.02018 -3.06675 D24 -1.17567 0.00116 0.00000 0.02453 0.02444 -1.15123 D25 0.96497 -0.00222 0.00000 0.01866 0.01880 0.98377 D26 1.17124 -0.00381 0.00000 0.01352 0.01351 1.18474 D27 3.08250 -0.00092 0.00000 0.01777 0.01777 3.10027 D28 -1.06005 -0.00430 0.00000 0.01190 0.01213 -1.04792 D29 -3.04647 -0.00018 0.00000 0.01263 0.01258 -3.03389 D30 -0.06648 -0.00089 0.00000 -0.01256 -0.01249 -0.07897 D31 0.27847 0.00703 0.00000 0.06912 0.06903 0.34750 D32 -3.02473 0.00632 0.00000 0.04392 0.04396 -2.98076 D33 -1.15395 -0.00141 0.00000 0.01089 0.01071 -1.14324 D34 1.82605 -0.00212 0.00000 -0.01430 -0.01437 1.81168 D35 -2.37449 -0.00726 0.00000 -0.04415 -0.04416 -2.41865 D36 1.93086 -0.00705 0.00000 -0.04891 -0.04894 1.88191 D37 -0.26132 -0.00801 0.00000 -0.04856 -0.04855 -0.30987 D38 0.94284 -0.00045 0.00000 0.01038 0.01043 0.95327 D39 -1.03500 -0.00023 0.00000 0.00562 0.00565 -1.02936 D40 3.05600 -0.00119 0.00000 0.00597 0.00605 3.06205 D41 -0.82855 0.00054 0.00000 0.01255 0.01250 -0.81605 D42 -2.80639 0.00076 0.00000 0.00779 0.00772 -2.79867 D43 1.28462 -0.00020 0.00000 0.00814 0.00811 1.29273 D44 -0.92048 -0.00268 0.00000 -0.00042 -0.00005 -0.92053 D45 0.98960 -0.00123 0.00000 0.01421 0.01454 1.00414 D46 -3.03892 -0.00063 0.00000 0.01272 0.01242 -3.02650 D47 1.21556 -0.00303 0.00000 0.00044 0.00064 1.21619 D48 3.12564 -0.00159 0.00000 0.01507 0.01523 3.14087 D49 -0.90288 -0.00098 0.00000 0.01358 0.01310 -0.88977 D50 -3.06847 -0.00415 0.00000 0.00734 0.00721 -3.06126 D51 -1.15839 -0.00270 0.00000 0.02197 0.02180 -1.13659 D52 1.09628 -0.00210 0.00000 0.02048 0.01968 1.11596 D53 0.30938 0.00149 0.00000 -0.00639 -0.00661 0.30277 D54 2.33652 0.00159 0.00000 -0.00256 -0.00262 2.33390 D55 -1.86292 0.00297 0.00000 0.00228 0.00232 -1.86060 D56 -0.00722 0.00141 0.00000 -0.02612 -0.02595 -0.03317 D57 -2.11320 0.00227 0.00000 -0.02398 -0.02404 -2.13724 D58 2.14712 0.00113 0.00000 -0.02999 -0.03002 2.11710 D59 2.08159 0.00048 0.00000 -0.03231 -0.03218 2.04941 D60 -0.02439 0.00134 0.00000 -0.03017 -0.03027 -0.05466 D61 -2.04725 0.00020 0.00000 -0.03617 -0.03626 -2.08350 D62 -2.18325 0.00099 0.00000 -0.02598 -0.02580 -2.20905 D63 1.99396 0.00185 0.00000 -0.02383 -0.02389 1.97007 D64 -0.02890 0.00071 0.00000 -0.02984 -0.02987 -0.05878 D65 1.29745 -0.00171 0.00000 0.00993 0.00995 1.30739 D66 -1.27490 0.00436 0.00000 0.02224 0.02234 -1.25256 D67 -1.63562 0.00583 0.00000 0.03515 0.03520 -1.60042 D68 0.90629 0.00296 0.00000 0.01571 0.01545 0.92173 D69 0.54557 0.00443 0.00000 0.02861 0.02831 0.57388 D70 2.96372 0.00278 0.00000 0.02175 0.02160 2.98532 D71 2.60300 0.00425 0.00000 0.03466 0.03446 2.63746 D72 0.98392 -0.00466 0.00000 0.00853 0.00865 0.99257 D73 1.89543 0.00266 0.00000 0.00571 0.00590 1.90133 D74 1.85346 -0.00133 0.00000 -0.00065 -0.00065 1.85281 D75 0.60511 0.00746 0.00000 -0.00846 -0.00846 0.59665 D76 -0.09990 -0.00195 0.00000 -0.00807 -0.00809 -0.10799 D77 -3.04486 0.00529 0.00000 0.05253 0.05250 -2.99235 D78 -1.24547 -0.00216 0.00000 -0.00027 -0.00026 -1.24573 D79 -2.49383 0.00663 0.00000 -0.00807 -0.00807 -2.50189 D80 3.08435 -0.00278 0.00000 -0.00769 -0.00770 3.07665 D81 0.13939 0.00446 0.00000 0.05291 0.05289 0.19229 D82 0.12418 0.00191 0.00000 0.01517 0.01518 0.13936 D83 -3.05777 0.00255 0.00000 0.01496 0.01497 -3.04280 D84 0.28492 0.00215 0.00000 -0.01027 -0.01044 0.27448 D85 -2.80814 0.00122 0.00000 -0.00985 -0.01002 -2.81816 D86 -0.01187 0.00292 0.00000 -0.02145 -0.02134 -0.03321 D87 -1.70032 -0.00611 0.00000 -0.04312 -0.04307 -1.74339 D88 1.59497 -0.00089 0.00000 0.01231 0.01220 1.60717 D89 -2.67570 0.00059 0.00000 -0.00579 -0.00566 -2.68136 D90 0.61959 0.00582 0.00000 0.04965 0.04961 0.66920 D91 1.72501 0.01031 0.00000 0.01995 0.02002 1.74503 D92 0.03656 0.00128 0.00000 -0.00172 -0.00170 0.03486 D93 -2.95133 0.00651 0.00000 0.05372 0.05356 -2.89777 D94 -1.63701 0.00207 0.00000 -0.04718 -0.04692 -1.68392 D95 2.95773 -0.00697 0.00000 -0.06885 -0.06864 2.88909 D96 -0.03017 -0.00174 0.00000 -0.01342 -0.01338 -0.04354 D97 -1.85323 0.00281 0.00000 0.00729 0.00742 -1.84580 D98 1.25807 0.00423 0.00000 0.01004 0.01015 1.26822 D99 0.03775 -0.00023 0.00000 0.01087 0.01086 0.04861 D100 -3.13413 0.00118 0.00000 0.01363 0.01359 -3.12055 D101 3.03747 -0.00487 0.00000 -0.04093 -0.04097 2.99650 D102 -0.13441 -0.00345 0.00000 -0.03818 -0.03824 -0.17265 D103 -0.10046 -0.00088 0.00000 -0.01608 -0.01611 -0.11657 D104 3.06796 -0.00216 0.00000 -0.01855 -0.01856 3.04941 Item Value Threshold Converged? Maximum Force 0.032547 0.000450 NO RMS Force 0.004954 0.000300 NO Maximum Displacement 0.123296 0.001800 NO RMS Displacement 0.029479 0.001200 NO Predicted change in Energy=-1.116114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389111 3.934871 -0.937951 2 6 0 -0.334321 3.344586 -1.586802 3 6 0 -0.147789 3.974653 1.131741 4 6 0 -1.296594 4.255631 0.437244 5 1 0 -2.355731 3.995178 -1.430852 6 1 0 -0.463097 2.997058 -2.608763 7 1 0 -0.111708 4.128008 2.207986 8 1 0 -2.191419 4.560758 0.972609 9 6 0 1.184391 3.742415 0.457744 10 1 0 1.654532 2.904424 0.976280 11 1 0 1.842095 4.603386 0.637763 12 6 0 1.084854 3.418073 -1.053329 13 1 0 1.562855 2.447918 -1.239977 14 1 0 1.651012 4.162234 -1.629760 15 6 0 -1.709610 1.686056 1.466105 16 6 0 -0.339135 1.740021 0.941132 17 6 0 -0.397708 1.393509 -0.383874 18 6 0 -1.813732 1.159517 -0.738643 19 8 0 -2.576807 1.444158 0.404793 20 1 0 0.506201 1.781225 1.603291 21 1 0 0.411914 1.124724 -1.040362 22 8 0 -2.078451 1.860027 2.594989 23 8 0 -2.324934 0.822762 -1.771411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371870 0.000000 3 C 2.413730 2.796830 0.000000 4 C 1.415136 2.419243 1.371506 0.000000 5 H 1.086712 2.129246 3.382649 2.163190 0.000000 6 H 2.128053 1.087089 3.878979 3.399542 2.442495 7 H 3.400880 3.881202 1.087715 2.134425 4.277199 8 H 2.164642 3.387989 2.131963 1.086475 2.474572 9 C 2.933926 2.577776 1.510930 2.533594 4.020342 10 H 3.740303 3.273938 2.101884 3.290207 4.802732 11 H 3.656567 3.357090 2.144518 3.164256 4.719198 12 C 2.529999 1.517910 2.569770 2.931656 3.509017 13 H 3.319089 2.126870 3.298828 3.775890 4.217317 14 H 3.126123 2.147543 3.301024 3.601335 4.015154 15 C 3.307472 3.736627 2.790836 2.798544 3.760568 16 C 3.074210 2.994178 2.250895 2.738416 3.844307 17 C 2.783595 2.292979 3.003640 3.110301 3.420336 18 C 2.814713 2.771742 3.768115 3.352023 2.968819 19 O 3.068751 3.550608 3.582177 3.089397 3.150582 20 H 3.832533 3.650653 2.336919 3.276037 4.722104 21 H 3.339327 2.404839 3.626761 3.860686 4.006475 22 O 4.154736 4.767943 3.215618 3.317541 4.565430 23 O 3.354943 3.218107 4.806524 4.209540 3.190792 6 7 8 9 10 6 H 0.000000 7 H 4.960201 0.000000 8 H 4.272994 2.457361 0.000000 9 C 3.559950 2.211765 3.511533 0.000000 10 H 4.164789 2.476663 4.187456 1.091852 0.000000 11 H 4.293498 2.551261 4.047613 1.098294 1.742482 12 C 2.234453 3.545694 4.017974 1.548692 2.169719 13 H 2.505915 4.185130 4.842953 2.168228 2.264640 14 H 2.604907 4.223346 4.657834 2.179829 2.893707 15 C 4.458370 3.011114 2.956279 3.690616 3.611343 16 C 3.767925 2.712770 3.374685 2.562104 2.309064 17 C 2.743315 3.778494 3.884445 2.954441 2.888698 18 C 2.949257 4.515688 3.826156 4.134180 4.244351 19 O 3.995095 4.065866 3.191259 4.408107 4.512560 20 H 4.489898 2.500971 3.924374 2.370335 1.724350 21 H 2.594448 4.454847 4.757701 3.113415 2.962816 22 O 5.566080 3.026811 3.152591 4.330975 4.200731 23 O 2.982475 5.626599 4.638975 5.080244 5.264909 11 12 13 14 15 11 H 0.000000 12 C 2.199584 0.000000 13 H 2.872267 1.097507 0.000000 14 H 2.317927 1.098446 1.760279 0.000000 15 C 4.670286 4.142035 4.314202 5.197078 0.000000 16 C 3.612292 2.970097 2.979248 4.054292 1.468574 17 C 4.045216 2.597118 2.385058 3.662694 2.286721 18 C 5.207667 3.688075 3.648651 4.670637 2.269140 19 O 5.437066 4.407972 4.566136 5.422342 1.391736 20 H 3.268248 3.173600 3.105667 4.175214 2.222093 21 H 4.118569 2.390076 1.765037 3.333050 3.331416 22 O 5.169858 5.073877 5.320873 6.087492 1.200287 23 O 6.120569 4.344874 4.247171 5.194255 3.406671 16 17 18 19 20 16 C 0.000000 17 C 1.370818 0.000000 18 C 2.309343 1.478423 0.000000 19 O 2.319993 2.317980 1.403834 0.000000 20 H 1.074591 2.217251 3.354589 3.324899 0.000000 21 H 2.206577 1.076434 2.246273 3.335110 2.725580 22 O 2.403095 3.451979 3.416708 2.284352 2.769495 23 O 3.484631 2.442378 1.200559 2.277155 4.508059 21 22 23 21 H 0.000000 22 O 4.467478 0.000000 23 O 2.848851 4.494677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.739984 0.698016 1.485077 2 6 0 1.240240 1.417399 0.429493 3 6 0 1.312679 -1.378286 0.395545 4 6 0 0.776613 -0.716571 1.470624 5 1 0 0.157225 1.203828 2.250250 6 1 0 1.097326 2.494705 0.402107 7 1 0 1.250572 -2.462718 0.338323 8 1 0 0.226433 -1.269665 2.226812 9 6 0 2.255896 -0.723071 -0.586261 10 1 0 1.959396 -1.065427 -1.579751 11 1 0 3.271931 -1.111559 -0.434601 12 6 0 2.235659 0.825099 -0.551513 13 1 0 1.982160 1.198926 -1.551770 14 1 0 3.240874 1.203386 -0.321242 15 6 0 -1.394277 -1.145824 -0.242510 16 6 0 -0.261273 -0.699614 -1.063429 17 6 0 -0.298737 0.670274 -1.097304 18 6 0 -1.428645 1.123002 -0.258210 19 8 0 -2.002563 -0.023922 0.312696 20 1 0 0.269405 -1.387764 -1.695550 21 1 0 0.234105 1.336976 -1.753275 22 8 0 -1.749119 -2.270088 -0.017108 23 8 0 -1.843101 2.223606 -0.016885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081580 0.9371877 0.6980122 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.9380654055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.002764 -0.007755 0.003670 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.660367353 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D+02 7.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D+01 6.59D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-01 1.12D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.65D-03 1.15D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-06 3.25D-04. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.42D-09 8.51D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 106.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.001276961 0.009097649 -0.005000990 2 6 0.004242748 0.006013585 0.006365145 3 6 0.002492062 0.003583140 -0.004952147 4 6 0.000227942 0.011218912 -0.001801938 5 1 0.000298407 0.000415383 -0.000004661 6 1 0.000411541 -0.001157935 0.000365567 7 1 -0.002099690 -0.001632544 0.000271909 8 1 0.000428243 0.000374863 -0.000029860 9 6 0.006990945 0.008215146 0.001494290 10 1 0.010571395 0.007696210 -0.001657510 11 1 -0.001902193 0.002300469 -0.002676504 12 6 0.006468369 0.005931756 -0.006611544 13 1 0.006986999 0.010462530 -0.004271015 14 1 -0.001494996 0.000791870 -0.000762811 15 6 0.002952590 -0.000975763 0.006953037 16 6 -0.010921510 -0.019225339 0.002569393 17 6 -0.006938385 -0.012730993 0.000075930 18 6 0.001080199 -0.005020010 0.001634863 19 8 -0.000828455 -0.000965935 0.000114529 20 1 -0.003664377 -0.010786308 0.002855258 21 1 -0.004935209 -0.009419537 0.001129134 22 8 -0.008526319 -0.002266206 0.004224418 23 8 -0.000563344 -0.001920943 -0.000284495 ------------------------------------------------------------------- Cartesian Forces: Max 0.019225339 RMS 0.005571366 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024016742 RMS 0.003655274 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01115 -0.00016 0.00418 0.00744 0.00885 Eigenvalues --- 0.01057 0.01196 0.01348 0.01478 0.01608 Eigenvalues --- 0.01651 0.01824 0.02071 0.02290 0.02387 Eigenvalues --- 0.02595 0.02790 0.03004 0.03260 0.03412 Eigenvalues --- 0.03558 0.04072 0.04253 0.04508 0.04568 Eigenvalues --- 0.05162 0.05400 0.05622 0.06561 0.07197 Eigenvalues --- 0.07680 0.09390 0.10295 0.11179 0.11952 Eigenvalues --- 0.12337 0.12624 0.14683 0.16679 0.19111 Eigenvalues --- 0.21334 0.23416 0.24511 0.25254 0.26130 Eigenvalues --- 0.27805 0.28953 0.32163 0.32775 0.33028 Eigenvalues --- 0.33228 0.33787 0.35503 0.35933 0.36092 Eigenvalues --- 0.36179 0.36289 0.38499 0.43045 0.45342 Eigenvalues --- 0.45577 0.83565 0.917551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D37 D2 1 0.45508 0.42391 -0.19011 0.18321 0.17856 D95 D36 D11 D35 D93 1 0.17313 0.16708 -0.16628 0.15584 -0.15379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04948 -0.05314 0.00661 -0.01115 2 R2 -0.03995 0.06538 0.00004 -0.00016 3 R3 -0.00021 0.00008 0.00036 0.00418 4 R4 0.00204 0.00058 0.00368 0.00744 5 R5 0.00254 -0.00672 0.00336 0.00885 6 R6 -0.41433 0.42391 -0.00436 0.01057 7 R7 0.04819 -0.05490 -0.00358 0.01196 8 R8 0.00182 0.00071 -0.00059 0.01348 9 R9 0.00751 -0.00650 0.00012 0.01478 10 R10 -0.41154 0.45508 -0.00003 0.01608 11 R11 -0.00013 0.00011 -0.00416 0.01651 12 R12 -0.00390 0.00059 -0.00022 0.01824 13 R13 -0.00157 0.00072 -0.00083 0.02071 14 R14 -0.00733 0.01051 -0.00588 0.02290 15 R15 0.16979 -0.06045 -0.00350 0.02387 16 R16 -0.01150 0.00282 0.01088 0.02595 17 R17 -0.00162 0.00080 0.00328 0.02790 18 R18 0.05527 0.01179 -0.00425 0.03004 19 R19 0.04773 0.01418 0.00508 0.03260 20 R20 0.00948 0.00247 -0.00350 0.03412 21 R21 0.00875 -0.00092 0.00007 0.03558 22 R22 -0.00212 0.00013 0.00273 0.04072 23 R23 0.06143 -0.06619 0.00238 0.04253 24 R24 -0.00106 -0.00364 -0.00871 0.04508 25 R25 0.01085 0.00238 0.00100 0.04568 26 R26 0.00711 -0.00189 0.00106 0.05162 27 R27 0.00334 -0.00433 0.00290 0.05400 28 R28 -0.00103 -0.00063 -0.00466 0.05622 29 A1 -0.01438 0.01910 -0.00244 0.06561 30 A2 0.00445 0.00280 0.02207 0.07197 31 A3 0.01484 -0.01243 0.02903 0.07680 32 A4 -0.01361 0.00918 -0.00304 0.09390 33 A5 -0.01604 0.01680 0.01877 0.10295 34 A6 0.03226 -0.06463 -0.00159 0.11179 35 A7 -0.00075 0.00313 0.00563 0.11952 36 A8 0.03364 0.00678 0.00556 0.12337 37 A9 0.06738 -0.06732 -0.00432 0.12624 38 A10 -0.01549 0.01037 0.00539 0.14683 39 A11 -0.01598 0.01494 -0.00490 0.16679 40 A12 0.03342 -0.07731 -0.00334 0.19111 41 A13 0.00098 0.00673 -0.00334 0.21334 42 A14 0.02723 0.01352 0.00072 0.23416 43 A15 0.07109 -0.07080 -0.00341 0.24511 44 A16 -0.01460 0.01951 -0.00003 0.25254 45 A17 0.01492 -0.01182 0.00151 0.26130 46 A18 0.00440 0.00216 0.00228 0.27805 47 A19 0.00382 0.01401 -0.00424 0.28953 48 A20 -0.00347 -0.01806 -0.00507 0.32163 49 A21 -0.01020 0.01924 0.00457 0.32775 50 A22 0.00926 -0.00843 0.00320 0.33028 51 A23 0.00018 0.00451 -0.00184 0.33228 52 A24 0.00211 -0.01210 0.00443 0.33787 53 A25 -0.07276 0.04027 -0.00351 0.35503 54 A26 -0.00984 0.01605 -0.00011 0.35933 55 A27 -0.00415 0.00487 -0.00042 0.36092 56 A28 -0.00257 -0.01543 -0.00065 0.36179 57 A29 0.00488 0.01118 -0.00301 0.36289 58 A30 0.00621 -0.00968 -0.00363 0.38499 59 A31 0.00649 -0.00819 0.00172 0.43045 60 A32 -0.08422 0.06693 0.00032 0.45342 61 A33 -0.03794 0.02090 0.00334 0.45577 62 A34 0.00145 0.00026 -0.00108 0.83565 63 A35 0.00094 0.00082 0.00126 0.91755 64 A36 -0.00224 -0.00021 0.000001000.00000 65 A37 0.05729 -0.04926 0.000001000.00000 66 A38 0.01304 -0.01341 0.000001000.00000 67 A39 0.07908 -0.08481 0.000001000.00000 68 A40 0.05779 -0.06960 0.000001000.00000 69 A41 -0.00221 -0.00524 0.000001000.00000 70 A42 -0.00765 0.00736 0.000001000.00000 71 A43 -0.00098 0.01239 0.000001000.00000 72 A44 -0.03501 0.02428 0.000001000.00000 73 A45 0.02180 -0.01454 0.000001000.00000 74 A46 0.05813 -0.06203 0.000001000.00000 75 A47 0.07887 -0.05697 0.000001000.00000 76 A48 -0.00531 0.00978 0.000001000.00000 77 A49 -0.02706 0.01769 0.000001000.00000 78 A50 -0.00201 0.00095 0.000001000.00000 79 A51 0.00036 -0.00084 0.000001000.00000 80 A52 -0.00394 -0.00269 0.000001000.00000 81 A53 0.00367 0.00391 0.000001000.00000 82 A54 0.01506 -0.00978 0.000001000.00000 83 A55 -0.00403 0.00597 0.000001000.00000 84 D1 0.01600 0.02992 0.000001000.00000 85 D2 -0.13896 0.17856 0.000001000.00000 86 D3 -0.04004 0.05960 0.000001000.00000 87 D4 -0.01541 -0.02611 0.000001000.00000 88 D5 -0.17037 0.12252 0.000001000.00000 89 D6 -0.07145 0.00356 0.000001000.00000 90 D7 0.00067 0.00232 0.000001000.00000 91 D8 -0.02870 -0.05814 0.000001000.00000 92 D9 0.03084 0.05973 0.000001000.00000 93 D10 0.00146 -0.00073 0.000001000.00000 94 D11 0.12946 -0.16628 0.000001000.00000 95 D12 0.12630 -0.13810 0.000001000.00000 96 D13 0.13038 -0.15317 0.000001000.00000 97 D14 -0.02378 -0.02009 0.000001000.00000 98 D15 -0.02695 0.00810 0.000001000.00000 99 D16 -0.02287 -0.00697 0.000001000.00000 100 D17 0.04775 -0.04619 0.000001000.00000 101 D18 0.04459 -0.01801 0.000001000.00000 102 D19 0.04866 -0.03308 0.000001000.00000 103 D20 0.00389 -0.00129 0.000001000.00000 104 D21 0.02099 -0.01391 0.000001000.00000 105 D22 0.00820 -0.00256 0.000001000.00000 106 D23 -0.00068 0.00819 0.000001000.00000 107 D24 0.01642 -0.00443 0.000001000.00000 108 D25 0.00363 0.00692 0.000001000.00000 109 D26 -0.01204 0.01796 0.000001000.00000 110 D27 0.00506 0.00534 0.000001000.00000 111 D28 -0.00773 0.01669 0.000001000.00000 112 D29 -0.01275 -0.02623 0.000001000.00000 113 D30 0.01791 0.03312 0.000001000.00000 114 D31 0.14219 -0.19011 0.000001000.00000 115 D32 0.17285 -0.13076 0.000001000.00000 116 D33 0.03652 -0.05650 0.000001000.00000 117 D34 0.06718 0.00285 0.000001000.00000 118 D35 -0.13465 0.15584 0.000001000.00000 119 D36 -0.14575 0.16708 0.000001000.00000 120 D37 -0.13803 0.18321 0.000001000.00000 121 D38 0.01615 -0.00197 0.000001000.00000 122 D39 0.00506 0.00927 0.000001000.00000 123 D40 0.01278 0.02540 0.000001000.00000 124 D41 -0.04730 0.01629 0.000001000.00000 125 D42 -0.05839 0.02753 0.000001000.00000 126 D43 -0.05067 0.04366 0.000001000.00000 127 D44 -0.02472 0.04680 0.000001000.00000 128 D45 -0.00647 0.03147 0.000001000.00000 129 D46 -0.01648 0.02812 0.000001000.00000 130 D47 -0.02308 0.03549 0.000001000.00000 131 D48 -0.00482 0.02016 0.000001000.00000 132 D49 -0.01484 0.01681 0.000001000.00000 133 D50 -0.00822 0.02779 0.000001000.00000 134 D51 0.01004 0.01246 0.000001000.00000 135 D52 0.00002 0.00911 0.000001000.00000 136 D53 -0.03134 0.05727 0.000001000.00000 137 D54 -0.02920 0.03914 0.000001000.00000 138 D55 -0.02143 0.02248 0.000001000.00000 139 D56 0.00472 -0.00869 0.000001000.00000 140 D57 0.01303 -0.03375 0.000001000.00000 141 D58 -0.00098 -0.02488 0.000001000.00000 142 D59 0.00305 0.02501 0.000001000.00000 143 D60 0.01135 -0.00004 0.000001000.00000 144 D61 -0.00265 0.00883 0.000001000.00000 145 D62 0.01567 0.01044 0.000001000.00000 146 D63 0.02398 -0.01461 0.000001000.00000 147 D64 0.00997 -0.00574 0.000001000.00000 148 D65 -0.03651 0.04386 0.000001000.00000 149 D66 0.03778 -0.04546 0.000001000.00000 150 D67 0.04851 -0.05215 0.000001000.00000 151 D68 0.02612 -0.01570 0.000001000.00000 152 D69 0.03685 -0.02239 0.000001000.00000 153 D70 0.03952 -0.02576 0.000001000.00000 154 D71 0.05025 -0.03245 0.000001000.00000 155 D72 0.10191 -0.09877 0.000001000.00000 156 D73 -0.06396 0.07305 0.000001000.00000 157 D74 0.05328 -0.00216 0.000001000.00000 158 D75 -0.09367 0.14111 0.000001000.00000 159 D76 0.01976 0.02883 0.000001000.00000 160 D77 0.17963 -0.13036 0.000001000.00000 161 D78 0.04930 -0.02478 0.000001000.00000 162 D79 -0.09764 0.11849 0.000001000.00000 163 D80 0.01578 0.00621 0.000001000.00000 164 D81 0.17566 -0.15297 0.000001000.00000 165 D82 -0.02559 -0.04653 0.000001000.00000 166 D83 -0.02175 -0.02518 0.000001000.00000 167 D84 -0.07423 0.07379 0.000001000.00000 168 D85 -0.07885 0.04805 0.000001000.00000 169 D86 -0.00024 -0.01498 0.000001000.00000 170 D87 -0.07109 0.05590 0.000001000.00000 171 D88 0.11227 -0.09594 0.000001000.00000 172 D89 -0.10944 0.11441 0.000001000.00000 173 D90 0.07393 -0.03743 0.000001000.00000 174 D91 0.06645 -0.07284 0.000001000.00000 175 D92 -0.00441 -0.00196 0.000001000.00000 176 D93 0.17896 -0.15379 0.000001000.00000 177 D94 -0.10475 0.10224 0.000001000.00000 178 D95 -0.17560 0.17313 0.000001000.00000 179 D96 0.00777 0.02129 0.000001000.00000 180 D97 -0.05521 0.01115 0.000001000.00000 181 D98 -0.05099 0.02740 0.000001000.00000 182 D99 -0.01194 -0.02516 0.000001000.00000 183 D100 -0.00771 -0.00890 0.000001000.00000 184 D101 -0.18551 0.11792 0.000001000.00000 185 D102 -0.18128 0.13418 0.000001000.00000 186 D103 0.02310 0.04434 0.000001000.00000 187 D104 0.01950 0.03007 0.000001000.00000 RFO step: Lambda0=3.073301079D-03 Lambda=-2.56621347D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.02703281 RMS(Int)= 0.00041977 Iteration 2 RMS(Cart)= 0.00040678 RMS(Int)= 0.00022844 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59246 0.00181 0.00000 0.00751 0.00754 2.59999 R2 2.67422 -0.00199 0.00000 -0.00695 -0.00673 2.66749 R3 2.05359 -0.00024 0.00000 0.00002 0.00002 2.05361 R4 2.05430 -0.00002 0.00000 0.00013 0.00013 2.05443 R5 2.86843 0.00113 0.00000 -0.00214 -0.00204 2.86640 R6 4.33310 0.02188 0.00000 -0.00125 -0.00154 4.33157 R7 2.59177 0.00141 0.00000 0.00889 0.00908 2.60085 R8 2.05548 -0.00003 0.00000 0.00017 0.00017 2.05565 R9 2.85524 -0.00156 0.00000 0.00185 0.00194 2.85719 R10 4.25357 0.02402 0.00000 -0.01403 -0.01388 4.23970 R11 2.05314 -0.00026 0.00000 0.00008 0.00008 2.05322 R12 2.06330 -0.00154 0.00000 0.00106 0.00102 2.06432 R13 2.07548 0.00023 0.00000 -0.00078 -0.00078 2.07470 R14 2.92660 -0.00138 0.00000 0.00165 0.00152 2.92813 R15 7.93823 0.01245 0.00000 0.14379 0.14377 8.08200 R16 2.07399 -0.00137 0.00000 -0.00238 -0.00239 2.07160 R17 2.07576 0.00017 0.00000 -0.00030 -0.00030 2.07546 R18 5.62996 0.01190 0.00000 0.16329 0.16279 5.79276 R19 5.86886 0.00569 0.00000 0.18250 0.18316 6.05202 R20 2.77520 -0.00225 0.00000 0.00269 0.00276 2.77796 R21 2.63000 0.00103 0.00000 0.00166 0.00156 2.63156 R22 2.26821 -0.00058 0.00000 0.00028 0.00029 2.26851 R23 2.59047 0.00317 0.00000 0.01037 0.01006 2.60053 R24 2.03068 -0.00165 0.00000 0.00282 0.00255 2.03323 R25 2.79382 0.00029 0.00000 -0.00124 -0.00122 2.79260 R26 2.03417 -0.00205 0.00000 0.00225 0.00225 2.03641 R27 2.65286 0.00085 0.00000 0.00136 0.00126 2.65412 R28 2.26873 0.00103 0.00000 0.00035 0.00035 2.26908 A1 2.10236 -0.00091 0.00000 -0.00760 -0.00801 2.09435 A2 2.08663 0.00041 0.00000 0.00189 0.00201 2.08864 A3 2.07870 0.00033 0.00000 0.00296 0.00311 2.08181 A4 2.08416 -0.00117 0.00000 -0.00283 -0.00275 2.08141 A5 2.13152 -0.00017 0.00000 -0.00634 -0.00770 2.12382 A6 1.66769 0.00356 0.00000 0.02531 0.02556 1.69325 A7 2.04500 0.00041 0.00000 -0.00087 -0.00074 2.04426 A8 1.79045 -0.00419 0.00000 -0.01457 -0.01482 1.77563 A9 1.45319 0.00467 0.00000 0.03217 0.03243 1.48562 A10 2.09432 -0.00071 0.00000 -0.00506 -0.00505 2.08927 A11 2.14615 0.00118 0.00000 -0.00458 -0.00554 2.14061 A12 1.66022 0.00285 0.00000 0.02285 0.02294 1.68315 A13 2.01950 -0.00145 0.00000 -0.00014 -0.00025 2.01925 A14 1.79936 -0.00214 0.00000 -0.01198 -0.01207 1.78728 A15 1.45512 0.00356 0.00000 0.03044 0.03070 1.48582 A16 2.09487 -0.00146 0.00000 -0.00564 -0.00588 2.08899 A17 2.08135 0.00065 0.00000 0.00290 0.00292 2.08427 A18 2.09196 0.00071 0.00000 -0.00047 -0.00042 2.09153 A19 1.86060 -0.00012 0.00000 0.00091 0.00095 1.86155 A20 1.91175 0.00010 0.00000 0.00097 0.00106 1.91281 A21 1.99409 -0.00085 0.00000 -0.00617 -0.00641 1.98768 A22 1.83999 -0.00011 0.00000 0.00302 0.00297 1.84296 A23 1.90744 0.00023 0.00000 0.00182 0.00192 1.90935 A24 1.94184 0.00076 0.00000 0.00024 0.00029 1.94213 A25 1.56197 0.00439 0.00000 -0.00674 -0.00688 1.55510 A26 1.99670 -0.00072 0.00000 -0.00572 -0.00611 1.99059 A27 1.88035 0.00000 0.00000 0.00423 0.00477 1.88512 A28 1.90737 0.00036 0.00000 -0.00432 -0.00440 1.90298 A29 1.89977 -0.00003 0.00000 -0.00014 -0.00043 1.89934 A30 1.91454 -0.00047 0.00000 0.00350 0.00372 1.91826 A31 1.85994 0.00100 0.00000 0.00309 0.00311 1.86304 A32 1.37707 0.00461 0.00000 -0.02763 -0.02774 1.34933 A33 1.45643 0.00492 0.00000 -0.01582 -0.01644 1.43999 A34 1.89154 0.00113 0.00000 -0.00221 -0.00217 1.88937 A35 2.23654 -0.00192 0.00000 0.00515 0.00516 2.24170 A36 2.15428 0.00081 0.00000 -0.00284 -0.00289 2.15139 A37 1.65644 0.00507 0.00000 0.03267 0.03277 1.68922 A38 1.91393 -0.00111 0.00000 -0.00618 -0.00643 1.90750 A39 1.41302 0.00157 0.00000 0.02449 0.02480 1.43782 A40 2.61835 0.00291 0.00000 -0.00074 -0.00082 2.61753 A41 0.90168 0.00531 0.00000 0.00069 0.00071 0.90239 A42 1.87168 -0.00078 0.00000 0.00003 0.00000 1.87168 A43 2.11209 -0.00047 0.00000 -0.00468 -0.00556 2.10653 A44 2.26388 -0.00026 0.00000 -0.01007 -0.01070 2.25317 A45 1.86587 -0.00451 0.00000 -0.00272 -0.00288 1.86299 A46 1.60606 0.00724 0.00000 0.01802 0.01816 1.62422 A47 1.44217 0.00078 0.00000 0.02663 0.02672 1.46889 A48 1.88902 0.00021 0.00000 -0.00200 -0.00201 1.88701 A49 2.24014 0.00039 0.00000 -0.00528 -0.00566 2.23449 A50 2.13474 -0.00130 0.00000 -0.00195 -0.00266 2.13207 A51 1.86824 -0.00049 0.00000 0.00077 0.00080 1.86904 A52 2.28982 0.00058 0.00000 -0.00003 -0.00005 2.28978 A53 2.12480 -0.00006 0.00000 -0.00065 -0.00067 2.12413 A54 1.89407 -0.00025 0.00000 0.00182 0.00169 1.89576 A55 0.92797 0.00333 0.00000 -0.01356 -0.01355 0.91442 D1 3.01434 -0.00063 0.00000 -0.01230 -0.01229 3.00205 D2 -0.36011 -0.00530 0.00000 -0.06351 -0.06338 -0.42349 D3 1.13244 0.00243 0.00000 -0.01004 -0.00990 1.12254 D4 0.06270 0.00039 0.00000 0.00409 0.00407 0.06677 D5 2.97144 -0.00428 0.00000 -0.04712 -0.04703 2.92441 D6 -1.81920 0.00345 0.00000 0.00635 0.00645 -1.81275 D7 -0.00195 0.00089 0.00000 -0.00724 -0.00717 -0.00912 D8 -2.95801 0.00141 0.00000 0.01241 0.01244 -2.94557 D9 2.95054 -0.00011 0.00000 -0.02367 -0.02357 2.92697 D10 -0.00552 0.00041 0.00000 -0.00401 -0.00397 -0.00948 D11 0.35959 0.00414 0.00000 0.07850 0.07844 0.43803 D12 2.47440 0.00363 0.00000 0.07769 0.07737 2.55177 D13 -1.79454 0.00499 0.00000 0.08136 0.08131 -1.71323 D14 -3.00990 -0.00063 0.00000 0.02815 0.02815 -2.98176 D15 -0.89510 -0.00114 0.00000 0.02733 0.02708 -0.86802 D16 1.11915 0.00022 0.00000 0.03101 0.03101 1.15017 D17 -1.25204 -0.00301 0.00000 0.02788 0.02779 -1.22425 D18 0.86276 -0.00352 0.00000 0.02706 0.02672 0.88948 D19 2.87701 -0.00216 0.00000 0.03073 0.03066 2.90767 D20 -0.94058 -0.00254 0.00000 0.02061 0.02044 -0.92014 D21 0.97495 -0.00055 0.00000 0.02415 0.02399 0.99894 D22 3.10995 -0.00284 0.00000 0.01876 0.01879 3.12874 D23 -3.06675 -0.00140 0.00000 0.01911 0.01901 -3.04774 D24 -1.15123 0.00059 0.00000 0.02265 0.02257 -1.12866 D25 0.98377 -0.00170 0.00000 0.01725 0.01736 1.00113 D26 1.18474 -0.00280 0.00000 0.01356 0.01351 1.19826 D27 3.10027 -0.00081 0.00000 0.01710 0.01707 3.11734 D28 -1.04792 -0.00310 0.00000 0.01170 0.01186 -1.03605 D29 -3.03389 -0.00006 0.00000 0.00934 0.00933 -3.02455 D30 -0.07897 -0.00058 0.00000 -0.01008 -0.01000 -0.08896 D31 0.34750 0.00514 0.00000 0.05906 0.05900 0.40650 D32 -2.98076 0.00461 0.00000 0.03964 0.03967 -2.94110 D33 -1.14324 -0.00099 0.00000 0.00822 0.00810 -1.13515 D34 1.81168 -0.00151 0.00000 -0.01120 -0.01123 1.80045 D35 -2.41865 -0.00560 0.00000 -0.03700 -0.03699 -2.45564 D36 1.88191 -0.00546 0.00000 -0.04145 -0.04146 1.84045 D37 -0.30987 -0.00592 0.00000 -0.03787 -0.03786 -0.34773 D38 0.95327 -0.00068 0.00000 0.01135 0.01140 0.96467 D39 -1.02936 -0.00054 0.00000 0.00690 0.00694 -1.02242 D40 3.06205 -0.00100 0.00000 0.01047 0.01054 3.07258 D41 -0.81605 -0.00001 0.00000 0.01040 0.01035 -0.80570 D42 -2.79867 0.00013 0.00000 0.00595 0.00589 -2.79279 D43 1.29273 -0.00032 0.00000 0.00953 0.00949 1.30222 D44 -0.92053 -0.00197 0.00000 0.00399 0.00428 -0.91625 D45 1.00414 -0.00097 0.00000 0.01613 0.01637 1.02051 D46 -3.02650 -0.00082 0.00000 0.01298 0.01269 -3.01381 D47 1.21619 -0.00232 0.00000 0.00320 0.00338 1.21957 D48 3.14087 -0.00132 0.00000 0.01533 0.01547 -3.12685 D49 -0.88977 -0.00117 0.00000 0.01219 0.01178 -0.87799 D50 -3.06126 -0.00304 0.00000 0.00947 0.00940 -3.05186 D51 -1.13659 -0.00204 0.00000 0.02160 0.02150 -1.11509 D52 1.11596 -0.00189 0.00000 0.01845 0.01781 1.13377 D53 0.30277 0.00106 0.00000 -0.00558 -0.00570 0.29707 D54 2.33390 0.00107 0.00000 -0.00264 -0.00265 2.33124 D55 -1.86060 0.00202 0.00000 0.00027 0.00036 -1.86023 D56 -0.03317 0.00113 0.00000 -0.02717 -0.02700 -0.06018 D57 -2.13724 0.00163 0.00000 -0.02870 -0.02875 -2.16599 D58 2.11710 0.00071 0.00000 -0.03428 -0.03432 2.08278 D59 2.04941 0.00059 0.00000 -0.02874 -0.02862 2.02079 D60 -0.05466 0.00109 0.00000 -0.03027 -0.03037 -0.08503 D61 -2.08350 0.00017 0.00000 -0.03585 -0.03594 -2.11944 D62 -2.20905 0.00103 0.00000 -0.02383 -0.02366 -2.23271 D63 1.97007 0.00154 0.00000 -0.02536 -0.02541 1.94466 D64 -0.05878 0.00062 0.00000 -0.03094 -0.03098 -0.08975 D65 1.30739 -0.00145 0.00000 0.01145 0.01147 1.31886 D66 -1.25256 0.00315 0.00000 0.01890 0.01897 -1.23360 D67 -1.60042 0.00423 0.00000 0.03147 0.03143 -1.56899 D68 0.92173 0.00225 0.00000 0.01449 0.01422 0.93596 D69 0.57388 0.00332 0.00000 0.02706 0.02669 0.60056 D70 2.98532 0.00223 0.00000 0.02023 0.02009 3.00541 D71 2.63746 0.00330 0.00000 0.03280 0.03255 2.67001 D72 0.99257 -0.00392 0.00000 0.00308 0.00317 0.99574 D73 1.90133 0.00174 0.00000 0.00687 0.00711 1.90844 D74 1.85281 -0.00084 0.00000 0.00249 0.00246 1.85527 D75 0.59665 0.00575 0.00000 -0.00003 0.00005 0.59670 D76 -0.10799 -0.00136 0.00000 -0.00301 -0.00304 -0.11103 D77 -2.99235 0.00400 0.00000 0.05048 0.05050 -2.94186 D78 -1.24573 -0.00157 0.00000 0.00003 -0.00001 -1.24575 D79 -2.50189 0.00502 0.00000 -0.00250 -0.00242 -2.50432 D80 3.07665 -0.00210 0.00000 -0.00548 -0.00551 3.07114 D81 0.19229 0.00327 0.00000 0.04801 0.04802 0.24031 D82 0.13936 0.00134 0.00000 0.01046 0.01047 0.14983 D83 -3.04280 0.00195 0.00000 0.01302 0.01303 -3.02977 D84 0.27448 0.00174 0.00000 -0.00782 -0.00792 0.26656 D85 -2.81816 0.00091 0.00000 -0.01068 -0.01079 -2.82895 D86 -0.03321 0.00234 0.00000 -0.02130 -0.02120 -0.05442 D87 -1.74339 -0.00408 0.00000 -0.03959 -0.03957 -1.78296 D88 1.60717 -0.00016 0.00000 0.00988 0.00977 1.61693 D89 -2.68136 0.00049 0.00000 -0.00310 -0.00296 -2.68431 D90 0.66920 0.00441 0.00000 0.04637 0.04638 0.71558 D91 1.74503 0.00731 0.00000 0.01327 0.01338 1.75841 D92 0.03486 0.00089 0.00000 -0.00502 -0.00499 0.02986 D93 -2.89777 0.00481 0.00000 0.04445 0.04435 -2.85343 D94 -1.68392 0.00126 0.00000 -0.04519 -0.04491 -1.72884 D95 2.88909 -0.00516 0.00000 -0.06347 -0.06328 2.82580 D96 -0.04354 -0.00124 0.00000 -0.01401 -0.01394 -0.05749 D97 -1.84580 0.00201 0.00000 0.00810 0.00819 -1.83761 D98 1.26822 0.00309 0.00000 0.01213 0.01219 1.28041 D99 0.04861 -0.00015 0.00000 0.01139 0.01137 0.05998 D100 -3.12055 0.00092 0.00000 0.01542 0.01537 -3.10518 D101 2.99650 -0.00356 0.00000 -0.03494 -0.03491 2.96160 D102 -0.17265 -0.00249 0.00000 -0.03091 -0.03091 -0.20357 D103 -0.11657 -0.00063 0.00000 -0.01352 -0.01355 -0.13012 D104 3.04941 -0.00159 0.00000 -0.01709 -0.01709 3.03232 Item Value Threshold Converged? Maximum Force 0.024017 0.000450 NO RMS Force 0.003655 0.000300 NO Maximum Displacement 0.114234 0.001800 NO RMS Displacement 0.027109 0.001200 NO Predicted change in Energy=-7.714558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378061 3.966240 -0.938987 2 6 0 -0.333702 3.336659 -1.576111 3 6 0 -0.134435 3.963655 1.126135 4 6 0 -1.276633 4.290200 0.431162 5 1 0 -2.343520 4.039634 -1.432414 6 1 0 -0.471392 2.975450 -2.592223 7 1 0 -0.097433 4.112901 2.203015 8 1 0 -2.162308 4.616274 0.969471 9 6 0 1.199663 3.748762 0.447883 10 1 0 1.676053 2.905937 0.953862 11 1 0 1.851354 4.612186 0.635354 12 6 0 1.091269 3.444693 -1.067616 13 1 0 1.598047 2.494995 -1.274969 14 1 0 1.619175 4.217210 -1.642737 15 6 0 -1.738646 1.665492 1.470746 16 6 0 -0.363757 1.738379 0.955614 17 6 0 -0.407217 1.386369 -0.374033 18 6 0 -1.816313 1.124674 -0.734308 19 8 0 -2.592597 1.411972 0.400358 20 1 0 0.475452 1.744122 1.628921 21 1 0 0.411536 1.092354 -1.010014 22 8 0 -2.123900 1.830722 2.595619 23 8 0 -2.314928 0.762312 -1.764775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375858 0.000000 3 C 2.410672 2.781180 0.000000 4 C 1.411576 2.414022 1.376313 0.000000 5 H 1.086724 2.134055 3.381124 2.161931 0.000000 6 H 2.130001 1.087159 3.862159 3.393794 2.445917 7 H 3.396129 3.865251 1.087803 2.135746 4.273946 8 H 2.163284 3.385440 2.136054 1.086518 2.476772 9 C 2.935194 2.572467 1.511959 2.534852 4.021724 10 H 3.746296 3.259663 2.103880 3.302689 4.810047 11 H 3.650330 3.360359 2.145883 3.151138 4.711735 12 C 2.527083 1.516833 2.565972 2.927145 3.504969 13 H 3.336864 2.128553 3.305110 3.794394 4.236348 14 H 3.088959 2.143254 3.287261 3.562596 3.972243 15 C 3.351161 3.748334 2.823793 2.860644 3.798784 16 C 3.095431 2.994166 2.243551 2.760468 3.862372 17 C 2.813796 2.292166 2.994548 3.136312 3.450979 18 C 2.882440 2.792785 3.788110 3.416157 3.043402 19 O 3.129414 3.565593 3.616684 3.164949 3.213363 20 H 3.868782 3.669214 2.356074 3.314656 4.752657 21 H 3.386284 2.431614 3.620164 3.892701 4.056502 22 O 4.196445 4.782884 3.266001 3.384045 4.599193 23 O 3.438721 3.253938 4.833271 4.283245 3.294256 6 7 8 9 10 6 H 0.000000 7 H 4.942464 0.000000 8 H 4.270499 2.457381 0.000000 9 C 3.554248 2.212587 3.511051 0.000000 10 H 4.146212 2.482418 4.202204 1.092390 0.000000 11 H 4.300152 2.550415 4.027547 1.097884 1.744553 12 C 2.233053 3.543521 4.013488 1.549498 2.172235 13 H 2.499714 4.193882 4.865964 2.167685 2.267741 14 H 2.610356 4.212770 4.613296 2.183146 2.909468 15 C 4.453049 3.036381 3.022893 3.744319 3.669611 16 C 3.758866 2.695421 3.393709 2.596865 2.350324 17 C 2.729407 3.764455 3.913775 2.972962 2.900415 18 C 2.947208 4.529008 3.900493 4.168875 4.268424 19 O 3.987420 4.095172 3.282771 4.454669 4.556278 20 H 4.497859 2.503777 3.954986 2.436783 1.801933 21 H 2.613235 4.439179 4.791768 3.130992 2.957178 22 O 5.563711 3.077182 3.225699 4.397467 4.276809 23 O 2.996878 5.646865 4.727834 5.115377 5.283375 11 12 13 14 15 11 H 0.000000 12 C 2.200199 0.000000 13 H 2.862865 1.096241 0.000000 14 H 2.323706 1.098286 1.761172 0.000000 15 C 4.719003 4.197292 4.400062 5.242138 0.000000 16 C 3.642533 3.020276 3.065394 4.102201 1.470032 17 C 4.065206 2.638790 2.462076 3.705339 2.292122 18 C 5.243138 3.734651 3.718595 4.710796 2.271735 19 O 5.481358 4.456206 4.641245 5.457345 1.392564 20 H 3.332578 3.246919 3.202594 4.257701 2.221133 21 H 4.143613 2.449256 1.856182 3.409319 3.332558 22 O 5.232764 5.134345 5.410692 6.137556 1.200441 23 O 6.159550 4.391284 4.307374 5.237211 3.408289 16 17 18 19 20 16 C 0.000000 17 C 1.376140 0.000000 18 C 2.311361 1.477780 0.000000 19 O 2.320038 2.318668 1.404501 0.000000 20 H 1.075940 2.217863 3.349739 3.321537 0.000000 21 H 2.209552 1.077624 2.245076 3.334084 2.718982 22 O 2.407539 3.458797 3.417824 2.283461 2.774641 23 O 3.487161 2.441920 1.200744 2.277490 4.501927 21 22 23 21 H 0.000000 22 O 4.469251 0.000000 23 O 2.848192 4.493442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.798967 0.670482 1.501435 2 6 0 1.251801 1.398502 0.425371 3 6 0 1.325071 -1.380674 0.349343 4 6 0 0.840423 -0.740062 1.466917 5 1 0 0.237532 1.166580 2.288611 6 1 0 1.095333 2.474201 0.407969 7 1 0 1.256609 -2.463886 0.276694 8 1 0 0.318486 -1.308220 2.231965 9 6 0 2.271103 -0.716762 -0.625471 10 1 0 1.964107 -1.033502 -1.624844 11 1 0 3.283735 -1.117657 -0.486879 12 6 0 2.264093 0.830945 -0.551320 13 1 0 2.036885 1.231701 -1.546065 14 1 0 3.264347 1.197058 -0.283582 15 6 0 -1.428190 -1.139000 -0.229411 16 6 0 -0.290628 -0.700688 -1.050891 17 6 0 -0.316070 0.674865 -1.081997 18 6 0 -1.445863 1.132601 -0.246606 19 8 0 -2.022090 -0.010796 0.330654 20 1 0 0.199496 -1.385585 -1.720473 21 1 0 0.196361 1.333043 -1.764266 22 8 0 -1.800582 -2.258297 -0.006794 23 8 0 -1.861968 2.234720 -0.014279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2088596 0.9141234 0.6860073 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0175731985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.003617 -0.005991 0.002239 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.668121437 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D+02 7.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D+01 6.67D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-01 1.18D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.09D-03 1.16D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.96D-06 3.40D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.13D-09 8.40D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.89D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 107.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.000982879 0.005933487 -0.004337160 2 6 0.003212354 0.005348971 0.004929316 3 6 0.001778736 0.003272389 -0.004069858 4 6 0.000702016 0.008201146 -0.000702212 5 1 0.000190903 0.000300372 0.000003666 6 1 0.000488864 -0.001011994 0.000292751 7 1 -0.001901340 -0.001587512 0.000266051 8 1 0.000298932 0.000294081 -0.000009228 9 6 0.004855108 0.005035572 0.001702259 10 1 0.009282546 0.006201343 -0.001228714 11 1 -0.001863378 0.002097511 -0.002368158 12 6 0.004487403 0.003678376 -0.004693995 13 1 0.005749300 0.007877335 -0.004182153 14 1 -0.001252456 0.000541776 -0.000584529 15 6 0.002110991 0.000424655 0.005440261 16 6 -0.008242733 -0.015008653 0.001897979 17 6 -0.005073887 -0.008585787 0.000006771 18 6 0.000587188 -0.003325449 0.001317510 19 8 -0.000509516 -0.000972917 0.000066389 20 1 -0.002549208 -0.008187430 0.002124102 21 1 -0.003745209 -0.007195706 0.000810720 22 8 -0.007331689 -0.001940782 0.003449156 23 8 -0.000292048 -0.001390783 -0.000130925 ------------------------------------------------------------------- Cartesian Forces: Max 0.015008653 RMS 0.004252022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017376914 RMS 0.002669412 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01347 0.00011 0.00386 0.00697 0.00859 Eigenvalues --- 0.01033 0.01152 0.01339 0.01480 0.01627 Eigenvalues --- 0.01663 0.01807 0.02023 0.02281 0.02354 Eigenvalues --- 0.02591 0.02790 0.02885 0.03236 0.03289 Eigenvalues --- 0.03569 0.04075 0.04196 0.04372 0.04551 Eigenvalues --- 0.04961 0.05336 0.05536 0.06440 0.06673 Eigenvalues --- 0.07333 0.09278 0.09904 0.11029 0.11793 Eigenvalues --- 0.12236 0.12516 0.14589 0.16572 0.19138 Eigenvalues --- 0.21140 0.23460 0.24411 0.25204 0.26046 Eigenvalues --- 0.27731 0.29243 0.32100 0.32829 0.33101 Eigenvalues --- 0.33233 0.33772 0.35359 0.35894 0.36066 Eigenvalues --- 0.36157 0.36261 0.38244 0.42737 0.44209 Eigenvalues --- 0.44727 0.83411 0.916711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D37 D2 1 0.48050 0.44445 -0.18340 0.17544 0.17148 D95 D11 D36 D81 D35 1 0.17057 -0.16139 0.15857 -0.15033 0.14780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05140 -0.05856 0.00598 -0.01347 2 R2 -0.03899 0.06901 -0.00024 0.00011 3 R3 -0.00022 0.00016 0.00041 0.00386 4 R4 0.00213 0.00050 0.00251 0.00697 5 R5 0.00439 -0.00612 0.00259 0.00859 6 R6 -0.42244 0.44445 -0.00481 0.01033 7 R7 0.04952 -0.06109 -0.00460 0.01152 8 R8 0.00189 0.00062 -0.00078 0.01339 9 R9 0.00980 -0.00724 0.00001 0.01480 10 R10 -0.41485 0.48050 0.00124 0.01627 11 R11 -0.00014 0.00028 0.00406 0.01663 12 R12 -0.00406 0.00141 -0.00030 0.01807 13 R13 -0.00149 0.00072 -0.00256 0.02023 14 R14 -0.00609 0.01054 -0.00691 0.02281 15 R15 0.15507 -0.04463 -0.00141 0.02354 16 R16 -0.00892 0.00411 0.01007 0.02591 17 R17 -0.00164 0.00084 0.00140 0.02790 18 R18 0.03199 0.01577 0.00175 0.02885 19 R19 0.02349 0.01234 0.00322 0.03236 20 R20 0.01068 0.00105 0.00015 0.03289 21 R21 0.00767 -0.00082 0.00063 0.03569 22 R22 -0.00218 0.00020 0.00208 0.04075 23 R23 0.06237 -0.07323 -0.00284 0.04196 24 R24 -0.00102 -0.00381 -0.00665 0.04372 25 R25 0.01204 0.00265 -0.00285 0.04551 26 R26 0.00706 -0.00174 -0.00135 0.04961 27 R27 0.00182 -0.00522 0.00190 0.05336 28 R28 -0.00116 -0.00056 -0.00332 0.05536 29 A1 -0.01435 0.02039 0.01290 0.06440 30 A2 0.00502 0.00162 0.01997 0.06673 31 A3 0.01568 -0.01369 0.01339 0.07333 32 A4 -0.01443 0.01106 -0.00157 0.09278 33 A5 -0.02068 0.02168 0.00970 0.09904 34 A6 0.03054 -0.05935 -0.00026 0.11029 35 A7 -0.00189 0.00362 0.00378 0.11793 36 A8 0.03665 0.00027 0.00226 0.12236 37 A9 0.06604 -0.07007 -0.00280 0.12516 38 A10 -0.01559 0.01208 0.00336 0.14589 39 A11 -0.02117 0.01937 -0.00289 0.16572 40 A12 0.03183 -0.07179 -0.00219 0.19138 41 A13 -0.00006 0.00833 -0.00205 0.21140 42 A14 0.02967 0.00645 0.00013 0.23460 43 A15 0.07037 -0.07405 0.00232 0.24411 44 A16 -0.01525 0.02167 -0.00009 0.25204 45 A17 0.01599 -0.01353 0.00083 0.26046 46 A18 0.00558 0.00105 0.00154 0.27731 47 A19 0.00436 0.01456 -0.00252 0.29243 48 A20 -0.00411 -0.01920 -0.00301 0.32100 49 A21 -0.00946 0.01965 0.00256 0.32829 50 A22 0.00898 -0.00776 0.00238 0.33101 51 A23 0.00004 0.00440 -0.00075 0.33233 52 A24 0.00176 -0.01232 -0.00322 0.33772 53 A25 -0.07339 0.04851 -0.00249 0.35359 54 A26 -0.01136 0.01810 -0.00003 0.35894 55 A27 -0.00346 0.00507 -0.00021 0.36066 56 A28 -0.00165 -0.01672 -0.00043 0.36157 57 A29 0.00600 0.01054 -0.00195 0.36261 58 A30 0.00610 -0.01092 -0.00221 0.38244 59 A31 0.00531 -0.00726 0.00089 0.42737 60 A32 -0.08089 0.07028 0.00039 0.44209 61 A33 -0.03634 0.02534 0.00212 0.44727 62 A34 0.00338 0.00014 -0.00069 0.83411 63 A35 -0.00049 0.00025 0.00080 0.91671 64 A36 -0.00274 0.00034 0.000001000.00000 65 A37 0.05618 -0.04063 0.000001000.00000 66 A38 0.01269 -0.01399 0.000001000.00000 67 A39 0.08019 -0.08624 0.000001000.00000 68 A40 0.05770 -0.05967 0.000001000.00000 69 A41 -0.00226 -0.00302 0.000001000.00000 70 A42 -0.00938 0.00829 0.000001000.00000 71 A43 -0.00540 0.01472 0.000001000.00000 72 A44 -0.03758 0.02771 0.000001000.00000 73 A45 0.02222 -0.01339 0.000001000.00000 74 A46 0.05861 -0.05835 0.000001000.00000 75 A47 0.07870 -0.06098 0.000001000.00000 76 A48 -0.00521 0.01048 0.000001000.00000 77 A49 -0.03041 0.02154 0.000001000.00000 78 A50 -0.00704 0.00300 0.000001000.00000 79 A51 0.00131 -0.00088 0.000001000.00000 80 A52 -0.00471 -0.00308 0.000001000.00000 81 A53 0.00347 0.00429 0.000001000.00000 82 A54 0.01471 -0.01110 0.000001000.00000 83 A55 -0.00115 0.00702 0.000001000.00000 84 D1 0.01989 0.02117 0.000001000.00000 85 D2 -0.13279 0.17148 0.000001000.00000 86 D3 -0.03832 0.05467 0.000001000.00000 87 D4 -0.01718 -0.02328 0.000001000.00000 88 D5 -0.16986 0.12703 0.000001000.00000 89 D6 -0.07539 0.01022 0.000001000.00000 90 D7 0.00203 0.00315 0.000001000.00000 91 D8 -0.03348 -0.04753 0.000001000.00000 92 D9 0.03771 0.04921 0.000001000.00000 93 D10 0.00221 -0.00147 0.000001000.00000 94 D11 0.11988 -0.16139 0.000001000.00000 95 D12 0.11766 -0.13259 0.000001000.00000 96 D13 0.12120 -0.14723 0.000001000.00000 97 D14 -0.03157 -0.01305 0.000001000.00000 98 D15 -0.03379 0.01576 0.000001000.00000 99 D16 -0.03025 0.00112 0.000001000.00000 100 D17 0.04296 -0.04811 0.000001000.00000 101 D18 0.04074 -0.01931 0.000001000.00000 102 D19 0.04428 -0.03395 0.000001000.00000 103 D20 -0.00071 0.00147 0.000001000.00000 104 D21 0.01736 -0.00948 0.000001000.00000 105 D22 0.00511 -0.00133 0.000001000.00000 106 D23 -0.00531 0.00876 0.000001000.00000 107 D24 0.01276 -0.00219 0.000001000.00000 108 D25 0.00050 0.00597 0.000001000.00000 109 D26 -0.01624 0.01835 0.000001000.00000 110 D27 0.00183 0.00740 0.000001000.00000 111 D28 -0.01042 0.01555 0.000001000.00000 112 D29 -0.01582 -0.01682 0.000001000.00000 113 D30 0.02105 0.03236 0.000001000.00000 114 D31 0.13720 -0.18340 0.000001000.00000 115 D32 0.17407 -0.13422 0.000001000.00000 116 D33 0.03505 -0.05123 0.000001000.00000 117 D34 0.07192 -0.00205 0.000001000.00000 118 D35 -0.13442 0.14780 0.000001000.00000 119 D36 -0.14518 0.15857 0.000001000.00000 120 D37 -0.13713 0.17544 0.000001000.00000 121 D38 0.01515 -0.01309 0.000001000.00000 122 D39 0.00439 -0.00232 0.000001000.00000 123 D40 0.01244 0.01455 0.000001000.00000 124 D41 -0.05111 0.01474 0.000001000.00000 125 D42 -0.06187 0.02551 0.000001000.00000 126 D43 -0.05382 0.04238 0.000001000.00000 127 D44 -0.02715 0.03866 0.000001000.00000 128 D45 -0.01045 0.02696 0.000001000.00000 129 D46 -0.02168 0.02547 0.000001000.00000 130 D47 -0.02500 0.02939 0.000001000.00000 131 D48 -0.00831 0.01769 0.000001000.00000 132 D49 -0.01954 0.01620 0.000001000.00000 133 D50 -0.01050 0.02295 0.000001000.00000 134 D51 0.00620 0.01125 0.000001000.00000 135 D52 -0.00504 0.00976 0.000001000.00000 136 D53 -0.03025 0.06198 0.000001000.00000 137 D54 -0.02867 0.04311 0.000001000.00000 138 D55 -0.02149 0.02645 0.000001000.00000 139 D56 0.01065 -0.00713 0.000001000.00000 140 D57 0.01825 -0.03317 0.000001000.00000 141 D58 0.00499 -0.02436 0.000001000.00000 142 D59 0.01007 0.02730 0.000001000.00000 143 D60 0.01767 0.00126 0.000001000.00000 144 D61 0.00441 0.01006 0.000001000.00000 145 D62 0.02209 0.01329 0.000001000.00000 146 D63 0.02970 -0.01275 0.000001000.00000 147 D64 0.01643 -0.00395 0.000001000.00000 148 D65 -0.04087 0.03839 0.000001000.00000 149 D66 0.03585 -0.04488 0.000001000.00000 150 D67 0.04633 -0.05293 0.000001000.00000 151 D68 0.02346 -0.01283 0.000001000.00000 152 D69 0.03394 -0.02088 0.000001000.00000 153 D70 0.03676 -0.02417 0.000001000.00000 154 D71 0.04724 -0.03222 0.000001000.00000 155 D72 0.10440 -0.08553 0.000001000.00000 156 D73 -0.06554 0.07086 0.000001000.00000 157 D74 0.05404 -0.00680 0.000001000.00000 158 D75 -0.09532 0.12543 0.000001000.00000 159 D76 0.02110 0.02183 0.000001000.00000 160 D77 0.17999 -0.13005 0.000001000.00000 161 D78 0.05022 -0.02708 0.000001000.00000 162 D79 -0.09914 0.10515 0.000001000.00000 163 D80 0.01728 0.00155 0.000001000.00000 164 D81 0.17617 -0.15033 0.000001000.00000 165 D82 -0.02874 -0.04301 0.000001000.00000 166 D83 -0.02511 -0.02402 0.000001000.00000 167 D84 -0.07437 0.07025 0.000001000.00000 168 D85 -0.07885 0.04722 0.000001000.00000 169 D86 0.00346 -0.01276 0.000001000.00000 170 D87 -0.06822 0.05340 0.000001000.00000 171 D88 0.11432 -0.09630 0.000001000.00000 172 D89 -0.11007 0.10851 0.000001000.00000 173 D90 0.07247 -0.04119 0.000001000.00000 174 D91 0.06825 -0.06092 0.000001000.00000 175 D92 -0.00343 0.00524 0.000001000.00000 176 D93 0.17911 -0.14446 0.000001000.00000 177 D94 -0.10007 0.10441 0.000001000.00000 178 D95 -0.17174 0.17057 0.000001000.00000 179 D96 0.01080 0.02087 0.000001000.00000 180 D97 -0.05909 0.00357 0.000001000.00000 181 D98 -0.05509 0.02012 0.000001000.00000 182 D99 -0.01498 -0.03015 0.000001000.00000 183 D100 -0.01098 -0.01361 0.000001000.00000 184 D101 -0.18877 0.11215 0.000001000.00000 185 D102 -0.18478 0.12870 0.000001000.00000 186 D103 0.02693 0.04535 0.000001000.00000 187 D104 0.02353 0.03082 0.000001000.00000 RFO step: Lambda0=2.272440125D-03 Lambda=-1.79687215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.04317384 RMS(Int)= 0.00109072 Iteration 2 RMS(Cart)= 0.00101982 RMS(Int)= 0.00055137 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00055137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59999 0.00115 0.00000 0.01240 0.01285 2.61284 R2 2.66749 -0.00104 0.00000 -0.00963 -0.00901 2.65848 R3 2.05361 -0.00015 0.00000 0.00001 0.00001 2.05362 R4 2.05443 0.00000 0.00000 0.00058 0.00058 2.05502 R5 2.86640 0.00076 0.00000 -0.00069 -0.00032 2.86608 R6 4.33157 0.01569 0.00000 -0.01013 -0.01015 4.32142 R7 2.60085 0.00081 0.00000 0.01311 0.01327 2.61412 R8 2.05565 -0.00002 0.00000 0.00007 0.00007 2.05572 R9 2.85719 -0.00111 0.00000 0.00139 0.00127 2.85845 R10 4.23970 0.01738 0.00000 -0.00083 -0.00126 4.23844 R11 2.05322 -0.00016 0.00000 0.00016 0.00016 2.05338 R12 2.06432 -0.00100 0.00000 0.00235 0.00235 2.06667 R13 2.07470 0.00014 0.00000 -0.00043 -0.00043 2.07427 R14 2.92813 -0.00077 0.00000 0.00627 0.00623 2.93435 R15 8.08200 0.01003 0.00000 0.20350 0.20322 8.28522 R16 2.07160 -0.00096 0.00000 -0.00113 -0.00106 2.07054 R17 2.07546 0.00009 0.00000 -0.00101 -0.00101 2.07445 R18 5.79276 0.00913 0.00000 0.12619 0.12500 5.91775 R19 6.05202 0.00471 0.00000 0.07830 0.07963 6.13166 R20 2.77796 -0.00134 0.00000 0.00610 0.00656 2.78452 R21 2.63156 0.00076 0.00000 0.00523 0.00485 2.63642 R22 2.26851 -0.00039 0.00000 0.00085 0.00094 2.26944 R23 2.60053 0.00207 0.00000 0.01759 0.01728 2.61780 R24 2.03323 -0.00101 0.00000 0.00523 0.00533 2.03856 R25 2.79260 0.00023 0.00000 -0.00052 -0.00043 2.79217 R26 2.03641 -0.00136 0.00000 0.00359 0.00359 2.04000 R27 2.65412 0.00055 0.00000 -0.00129 -0.00171 2.65242 R28 2.26908 0.00065 0.00000 0.00065 0.00065 2.26973 A1 2.09435 -0.00066 0.00000 -0.01236 -0.01292 2.08143 A2 2.08864 0.00031 0.00000 0.00272 0.00283 2.09147 A3 2.08181 0.00021 0.00000 0.00512 0.00529 2.08710 A4 2.08141 -0.00076 0.00000 -0.00552 -0.00547 2.07594 A5 2.12382 -0.00035 0.00000 -0.00886 -0.01160 2.11222 A6 1.69325 0.00244 0.00000 0.03089 0.03158 1.72483 A7 2.04426 0.00031 0.00000 -0.00371 -0.00357 2.04069 A8 1.77563 -0.00303 0.00000 -0.02447 -0.02489 1.75074 A9 1.48562 0.00346 0.00000 0.05798 0.05823 1.54385 A10 2.08927 -0.00051 0.00000 -0.00809 -0.00804 2.08123 A11 2.14061 0.00059 0.00000 -0.01274 -0.01573 2.12488 A12 1.68315 0.00193 0.00000 0.03740 0.03824 1.72139 A13 2.01925 -0.00092 0.00000 0.00095 0.00086 2.02011 A14 1.78728 -0.00150 0.00000 -0.02045 -0.02079 1.76649 A15 1.48582 0.00260 0.00000 0.05267 0.05290 1.53872 A16 2.08899 -0.00098 0.00000 -0.01000 -0.01086 2.07813 A17 2.08427 0.00041 0.00000 0.00414 0.00444 2.08871 A18 2.09153 0.00050 0.00000 0.00126 0.00153 2.09306 A19 1.86155 -0.00001 0.00000 0.00704 0.00753 1.86908 A20 1.91281 -0.00001 0.00000 -0.00528 -0.00508 1.90773 A21 1.98768 -0.00059 0.00000 -0.00969 -0.01046 1.97722 A22 1.84296 -0.00006 0.00000 0.00355 0.00344 1.84640 A23 1.90935 0.00027 0.00000 0.00851 0.00866 1.91801 A24 1.94213 0.00043 0.00000 -0.00256 -0.00260 1.93954 A25 1.55510 0.00274 0.00000 -0.02308 -0.02301 1.53208 A26 1.99059 -0.00047 0.00000 -0.01029 -0.01066 1.97994 A27 1.88512 0.00004 0.00000 0.00632 0.00649 1.89162 A28 1.90298 0.00008 0.00000 -0.00893 -0.00873 1.89424 A29 1.89934 0.00006 0.00000 0.00958 0.00972 1.90906 A30 1.91826 -0.00034 0.00000 0.00240 0.00205 1.92030 A31 1.86304 0.00073 0.00000 0.00183 0.00194 1.86498 A32 1.34933 0.00305 0.00000 -0.01363 -0.01386 1.33547 A33 1.43999 0.00337 0.00000 0.01334 0.01257 1.45255 A34 1.88937 0.00069 0.00000 -0.00444 -0.00420 1.88517 A35 2.24170 -0.00109 0.00000 0.01279 0.01288 2.25458 A36 2.15139 0.00043 0.00000 -0.00808 -0.00844 2.14295 A37 1.68922 0.00330 0.00000 0.02325 0.02377 1.71299 A38 1.90750 -0.00068 0.00000 -0.00402 -0.00429 1.90321 A39 1.43782 0.00137 0.00000 0.06005 0.06052 1.49835 A40 2.61753 0.00211 0.00000 0.03669 0.03636 2.65389 A41 0.90239 0.00385 0.00000 0.03622 0.03579 0.93818 A42 1.87168 -0.00050 0.00000 -0.00066 -0.00099 1.87069 A43 2.10653 -0.00038 0.00000 -0.00394 -0.00603 2.10050 A44 2.25317 -0.00044 0.00000 -0.02413 -0.02579 2.22739 A45 1.86299 -0.00316 0.00000 -0.00972 -0.01039 1.85260 A46 1.62422 0.00511 0.00000 0.05541 0.05579 1.68002 A47 1.46889 0.00066 0.00000 0.03038 0.03091 1.49981 A48 1.88701 0.00015 0.00000 -0.00320 -0.00321 1.88380 A49 2.23449 0.00029 0.00000 -0.00562 -0.00651 2.22798 A50 2.13207 -0.00109 0.00000 -0.01114 -0.01356 2.11851 A51 1.86904 -0.00031 0.00000 0.00192 0.00212 1.87116 A52 2.28978 0.00033 0.00000 -0.00239 -0.00249 2.28728 A53 2.12413 0.00000 0.00000 0.00059 0.00048 2.12461 A54 1.89576 -0.00015 0.00000 0.00372 0.00346 1.89923 A55 0.91442 0.00231 0.00000 0.00966 0.00928 0.92370 D1 3.00205 -0.00050 0.00000 -0.01602 -0.01592 2.98613 D2 -0.42349 -0.00375 0.00000 -0.09110 -0.09075 -0.51424 D3 1.12254 0.00180 0.00000 -0.00465 -0.00439 1.11815 D4 0.06677 0.00023 0.00000 0.00841 0.00834 0.07511 D5 2.92441 -0.00301 0.00000 -0.06667 -0.06648 2.85793 D6 -1.81275 0.00253 0.00000 0.01978 0.01988 -1.79287 D7 -0.00912 0.00067 0.00000 0.00291 0.00295 -0.00617 D8 -2.94557 0.00104 0.00000 0.02814 0.02805 -2.91752 D9 2.92697 -0.00005 0.00000 -0.02170 -0.02154 2.90543 D10 -0.00948 0.00032 0.00000 0.00353 0.00356 -0.00592 D11 0.43803 0.00286 0.00000 0.07351 0.07312 0.51115 D12 2.55177 0.00265 0.00000 0.08356 0.08317 2.63494 D13 -1.71323 0.00358 0.00000 0.08443 0.08433 -1.62890 D14 -2.98176 -0.00048 0.00000 -0.00030 -0.00052 -2.98228 D15 -0.86802 -0.00069 0.00000 0.00974 0.00953 -0.85849 D16 1.15017 0.00024 0.00000 0.01062 0.01069 1.16085 D17 -1.22425 -0.00213 0.00000 0.00146 0.00099 -1.22326 D18 0.88948 -0.00234 0.00000 0.01151 0.01105 0.90053 D19 2.90767 -0.00141 0.00000 0.01238 0.01220 2.91987 D20 -0.92014 -0.00200 0.00000 -0.02699 -0.02758 -0.94772 D21 0.99894 -0.00063 0.00000 -0.01319 -0.01378 0.98516 D22 3.12874 -0.00217 0.00000 -0.02924 -0.02899 3.09975 D23 -3.04774 -0.00114 0.00000 -0.02437 -0.02468 -3.07242 D24 -1.12866 0.00023 0.00000 -0.01056 -0.01087 -1.13954 D25 1.00113 -0.00132 0.00000 -0.02661 -0.02609 0.97505 D26 1.19826 -0.00209 0.00000 -0.03135 -0.03121 1.16704 D27 3.11734 -0.00072 0.00000 -0.01755 -0.01741 3.09993 D28 -1.03605 -0.00226 0.00000 -0.03360 -0.03262 -1.06867 D29 -3.02455 0.00004 0.00000 0.01726 0.01721 -3.00734 D30 -0.08896 -0.00034 0.00000 -0.00775 -0.00761 -0.09657 D31 0.40650 0.00370 0.00000 0.09967 0.09912 0.50562 D32 -2.94110 0.00332 0.00000 0.07467 0.07430 -2.86680 D33 -1.13515 -0.00068 0.00000 0.01427 0.01419 -1.12095 D34 1.80045 -0.00107 0.00000 -0.01074 -0.01063 1.78981 D35 -2.45564 -0.00429 0.00000 -0.11698 -0.11661 -2.57225 D36 1.84045 -0.00421 0.00000 -0.12223 -0.12207 1.71839 D37 -0.34773 -0.00432 0.00000 -0.10736 -0.10699 -0.45472 D38 0.96467 -0.00081 0.00000 -0.03634 -0.03613 0.92854 D39 -1.02242 -0.00074 0.00000 -0.04159 -0.04159 -1.06401 D40 3.07258 -0.00085 0.00000 -0.02672 -0.02651 3.04607 D41 -0.80570 -0.00037 0.00000 -0.03860 -0.03845 -0.84414 D42 -2.79279 -0.00029 0.00000 -0.04385 -0.04390 -2.83669 D43 1.30222 -0.00040 0.00000 -0.02898 -0.02883 1.27339 D44 -0.91625 -0.00144 0.00000 -0.03742 -0.03696 -0.95321 D45 1.02051 -0.00078 0.00000 -0.02942 -0.02915 0.99136 D46 -3.01381 -0.00086 0.00000 -0.03504 -0.03540 -3.04921 D47 1.21957 -0.00175 0.00000 -0.03915 -0.03884 1.18073 D48 -3.12685 -0.00110 0.00000 -0.03115 -0.03104 3.12530 D49 -0.87799 -0.00117 0.00000 -0.03678 -0.03728 -0.91526 D50 -3.05186 -0.00219 0.00000 -0.02769 -0.02791 -3.07977 D51 -1.11509 -0.00153 0.00000 -0.01969 -0.02011 -1.13520 D52 1.13377 -0.00160 0.00000 -0.02531 -0.02635 1.10742 D53 0.29707 0.00076 0.00000 -0.00500 -0.00543 0.29164 D54 2.33124 0.00071 0.00000 -0.00609 -0.00609 2.32515 D55 -1.86023 0.00132 0.00000 -0.00265 -0.00261 -1.86284 D56 -0.06018 0.00092 0.00000 0.02200 0.02202 -0.03816 D57 -2.16599 0.00114 0.00000 0.01381 0.01382 -2.15218 D58 2.08278 0.00043 0.00000 0.00475 0.00465 2.08742 D59 2.02079 0.00071 0.00000 0.03065 0.03083 2.05162 D60 -0.08503 0.00093 0.00000 0.02246 0.02263 -0.06240 D61 -2.11944 0.00022 0.00000 0.01340 0.01346 -2.10599 D62 -2.23271 0.00105 0.00000 0.03866 0.03881 -2.19390 D63 1.94466 0.00128 0.00000 0.03047 0.03060 1.97527 D64 -0.08975 0.00056 0.00000 0.02141 0.02143 -0.06832 D65 1.31886 -0.00123 0.00000 -0.04360 -0.04445 1.27441 D66 -1.23360 0.00224 0.00000 0.02999 0.02995 -1.20364 D67 -1.56899 0.00303 0.00000 0.04170 0.04284 -1.52616 D68 0.93596 0.00171 0.00000 0.02736 0.02714 0.96310 D69 0.60056 0.00250 0.00000 0.03907 0.04002 0.64058 D70 3.00541 0.00174 0.00000 0.03626 0.03586 3.04127 D71 2.67001 0.00253 0.00000 0.04797 0.04874 2.71875 D72 0.99574 -0.00322 0.00000 -0.04059 -0.04096 0.95479 D73 1.90844 0.00106 0.00000 -0.02700 -0.02685 1.88159 D74 1.85527 -0.00050 0.00000 -0.00433 -0.00441 1.85087 D75 0.59670 0.00439 0.00000 0.02450 0.02455 0.62125 D76 -0.11103 -0.00091 0.00000 -0.00879 -0.00879 -0.11982 D77 -2.94186 0.00301 0.00000 0.07898 0.07942 -2.86244 D78 -1.24575 -0.00115 0.00000 -0.01131 -0.01139 -1.25714 D79 -2.50432 0.00374 0.00000 0.01751 0.01756 -2.48676 D80 3.07114 -0.00155 0.00000 -0.01577 -0.01578 3.05536 D81 0.24031 0.00236 0.00000 0.07199 0.07243 0.31274 D82 0.14983 0.00090 0.00000 0.01628 0.01625 0.16608 D83 -3.02977 0.00146 0.00000 0.02341 0.02329 -3.00648 D84 0.26656 0.00140 0.00000 0.00738 0.00751 0.27407 D85 -2.82895 0.00067 0.00000 -0.00073 -0.00059 -2.82953 D86 -0.05442 0.00187 0.00000 0.03110 0.03097 -0.02344 D87 -1.78296 -0.00266 0.00000 -0.02563 -0.02589 -1.80886 D88 1.61693 0.00027 0.00000 0.06129 0.06091 1.67784 D89 -2.68431 0.00036 0.00000 -0.02540 -0.02544 -2.70975 D90 0.71558 0.00330 0.00000 0.06152 0.06136 0.77694 D91 1.75841 0.00512 0.00000 0.05555 0.05577 1.81418 D92 0.02986 0.00059 0.00000 -0.00118 -0.00110 0.02876 D93 -2.85343 0.00352 0.00000 0.08574 0.08570 -2.76773 D94 -1.72884 0.00078 0.00000 -0.03664 -0.03559 -1.76443 D95 2.82580 -0.00375 0.00000 -0.09337 -0.09246 2.73334 D96 -0.05749 -0.00082 0.00000 -0.00645 -0.00566 -0.06315 D97 -1.83761 0.00139 0.00000 0.00178 0.00192 -1.83569 D98 1.28041 0.00220 0.00000 0.00808 0.00805 1.28846 D99 0.05998 -0.00010 0.00000 0.01103 0.01093 0.07091 D100 -3.10518 0.00071 0.00000 0.01733 0.01706 -3.08812 D101 2.96160 -0.00259 0.00000 -0.06883 -0.06820 2.89339 D102 -0.20357 -0.00178 0.00000 -0.06253 -0.06207 -0.26564 D103 -0.13012 -0.00042 0.00000 -0.01720 -0.01718 -0.14730 D104 3.03232 -0.00115 0.00000 -0.02273 -0.02256 3.00976 Item Value Threshold Converged? Maximum Force 0.017377 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.171914 0.001800 NO RMS Displacement 0.043384 0.001200 NO Predicted change in Energy=-9.030147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345001 4.012416 -0.959127 2 6 0 -0.307421 3.325868 -1.562303 3 6 0 -0.132922 3.942176 1.116842 4 6 0 -1.255485 4.331106 0.408181 5 1 0 -2.298210 4.110864 -1.471652 6 1 0 -0.441120 2.954078 -2.575458 7 1 0 -0.114042 4.073641 2.196545 8 1 0 -2.138109 4.678005 0.938597 9 6 0 1.216133 3.789824 0.449844 10 1 0 1.740751 2.981344 0.966729 11 1 0 1.812630 4.694098 0.626827 12 6 0 1.118608 3.471620 -1.066864 13 1 0 1.654715 2.539687 -1.278065 14 1 0 1.611252 4.261194 -1.649046 15 6 0 -1.751040 1.623366 1.495315 16 6 0 -0.384558 1.719521 0.952459 17 6 0 -0.450520 1.369837 -0.386338 18 6 0 -1.863481 1.087999 -0.713867 19 8 0 -2.620404 1.372283 0.433450 20 1 0 0.468743 1.653149 1.609116 21 1 0 0.353103 1.021259 -1.017254 22 8 0 -2.129307 1.760944 2.626790 23 8 0 -2.376609 0.706913 -1.730766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382657 0.000000 3 C 2.404935 2.754651 0.000000 4 C 1.406807 2.406685 1.383335 0.000000 5 H 1.086730 2.141886 3.378939 2.160915 0.000000 6 H 2.132981 1.087468 3.834632 3.385483 2.450576 7 H 3.387812 3.837381 1.087841 2.137154 4.269384 8 H 2.161801 3.381449 2.143360 1.086603 2.481246 9 C 2.931578 2.566166 1.512629 2.530537 4.018186 10 H 3.780726 3.272569 2.111015 3.333356 4.851260 11 H 3.598690 3.340503 2.142586 3.097241 4.652180 12 C 2.524566 1.516662 2.560531 2.924173 3.499590 13 H 3.356925 2.132804 3.301242 3.810757 4.258132 14 H 3.045868 2.136274 3.285430 3.529200 3.916371 15 C 3.449161 3.785707 2.852793 2.959610 3.910235 16 C 3.135918 2.985018 2.242886 2.806266 3.906008 17 C 2.848053 2.286795 2.996221 3.169912 3.479238 18 C 2.980132 2.854685 3.806921 3.485167 3.146576 19 O 3.245955 3.626212 3.641282 3.258569 3.351574 20 H 3.930862 3.668558 2.417432 3.403918 4.815342 21 H 3.440053 2.458576 3.649978 3.946456 4.096535 22 O 4.306166 4.828743 3.320131 3.505927 4.727355 23 O 3.547675 3.341983 4.859005 4.355088 3.414700 6 7 8 9 10 6 H 0.000000 7 H 4.912475 0.000000 8 H 4.266179 2.458564 0.000000 9 C 3.549283 2.213793 3.504096 0.000000 10 H 4.160336 2.479076 4.233794 1.093633 0.000000 11 H 4.285054 2.561455 3.963055 1.097654 1.747634 12 C 2.230798 3.540012 4.010417 1.552793 2.182414 13 H 2.499495 4.189801 4.885848 2.177353 2.289446 14 H 2.603656 4.219050 4.574641 2.187156 2.914972 15 C 4.478602 3.029081 3.128990 3.819772 3.783664 16 C 3.738118 2.676342 3.439152 2.664767 2.471707 17 C 2.702250 3.754338 3.943018 3.055039 3.037994 18 C 2.995143 4.521624 3.961590 4.258885 4.404502 19 O 4.037930 4.085056 3.378695 4.534731 4.679010 20 H 4.475592 2.558025 4.049078 2.543203 1.948016 21 H 2.606642 4.456878 4.837695 3.249946 3.115074 22 O 5.597940 3.097575 3.370359 4.477434 4.384351 23 O 3.083728 5.646046 4.790820 5.212216 5.422377 11 12 13 14 15 11 H 0.000000 12 C 2.201069 0.000000 13 H 2.880110 1.095681 0.000000 14 H 2.325415 1.097753 1.761562 0.000000 15 C 4.783661 4.267983 4.486697 5.305671 0.000000 16 C 3.712382 3.067087 3.131541 4.148637 1.473503 17 C 4.147175 2.709754 2.568218 3.768989 2.301358 18 C 5.321203 3.833942 3.847522 4.797655 2.275906 19 O 5.542891 4.542947 4.750659 5.530778 1.395132 20 H 3.466741 3.300004 3.244734 4.326990 2.222897 21 H 4.280533 2.567631 2.016889 3.532602 3.332110 22 O 5.304914 5.207537 5.493011 6.206916 1.200937 23 O 6.245448 4.505654 4.451470 5.342531 3.411572 16 17 18 19 20 16 C 0.000000 17 C 1.385282 0.000000 18 C 2.315745 1.477555 0.000000 19 O 2.321411 2.319581 1.403598 0.000000 20 H 1.078761 2.215207 3.339897 3.317213 0.000000 21 H 2.216187 1.079524 2.238246 3.327087 2.703789 22 O 2.418523 3.471345 3.418115 2.281003 2.792337 23 O 3.491896 2.440651 1.201087 2.277276 4.488452 21 22 23 21 H 0.000000 22 O 4.470857 0.000000 23 O 2.838881 4.490037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.900047 0.694450 1.496645 2 6 0 1.287780 1.389097 0.365774 3 6 0 1.327619 -1.365043 0.330719 4 6 0 0.923517 -0.712078 1.481351 5 1 0 0.383435 1.213693 2.299441 6 1 0 1.130650 2.464527 0.329059 7 1 0 1.227954 -2.446636 0.270545 8 1 0 0.430077 -1.266991 2.274632 9 6 0 2.310494 -0.741080 -0.635031 10 1 0 2.040729 -1.087364 -1.636703 11 1 0 3.313933 -1.141348 -0.440767 12 6 0 2.309601 0.811185 -0.594518 13 1 0 2.100763 1.200950 -1.597007 14 1 0 3.303528 1.180372 -0.310138 15 6 0 -1.464289 -1.145265 -0.212764 16 6 0 -0.324153 -0.698363 -1.032265 17 6 0 -0.357140 0.686270 -1.058902 18 6 0 -1.493111 1.130426 -0.224957 19 8 0 -2.054777 -0.016837 0.356770 20 1 0 0.116005 -1.360707 -1.761159 21 1 0 0.097686 1.342914 -1.785073 22 8 0 -1.852447 -2.261109 0.002819 23 8 0 -1.926145 2.228321 -0.001982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2118172 0.8772036 0.6658535 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6156538726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003595 -0.008364 0.000641 Ang= 1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.677350107 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D+02 7.99D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D+01 6.71D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-01 1.28D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-03 1.27D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.45D-06 4.00D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.42D-09 9.19D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.79D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.21D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 108.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.000516844 0.001788671 -0.002506193 2 6 0.001601769 0.003542249 0.002232250 3 6 0.000893591 0.002507809 -0.001940436 4 6 0.000637568 0.003657372 0.000150267 5 1 0.000057672 0.000166676 0.000017774 6 1 0.000553848 -0.000658298 0.000192511 7 1 -0.001365098 -0.001434951 0.000204502 8 1 0.000128265 0.000224769 -0.000032885 9 6 0.002220429 0.000555418 0.001576152 10 1 0.006668293 0.004303013 -0.000923930 11 1 -0.001717324 0.001520251 -0.001846112 12 6 0.001634788 0.000358848 -0.001693142 13 1 0.004168185 0.004959853 -0.003041665 14 1 -0.000681522 0.000196401 -0.000354991 15 6 0.001045621 0.002016408 0.003426732 16 6 -0.004301978 -0.009543353 0.000493256 17 6 -0.002501859 -0.002318864 -0.000294449 18 6 -0.000100563 -0.000888304 0.000702128 19 8 -0.000149734 -0.000901415 0.000012834 20 1 -0.001499539 -0.004007974 0.001052503 21 1 -0.002076357 -0.003916350 0.000632956 22 8 -0.004668780 -0.001466048 0.001950544 23 8 -0.000030430 -0.000662181 -0.000010605 ------------------------------------------------------------------- Cartesian Forces: Max 0.009543353 RMS 0.002423711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007593442 RMS 0.001281846 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01717 0.00048 0.00323 0.00621 0.00759 Eigenvalues --- 0.00979 0.01083 0.01325 0.01482 0.01630 Eigenvalues --- 0.01669 0.01774 0.01900 0.02202 0.02347 Eigenvalues --- 0.02472 0.02743 0.02838 0.03182 0.03219 Eigenvalues --- 0.03623 0.04048 0.04121 0.04204 0.04485 Eigenvalues --- 0.04590 0.05277 0.05413 0.05731 0.06499 Eigenvalues --- 0.07034 0.09207 0.09466 0.10783 0.11545 Eigenvalues --- 0.12085 0.12354 0.14456 0.16374 0.19110 Eigenvalues --- 0.20753 0.23326 0.24213 0.24994 0.25861 Eigenvalues --- 0.27581 0.29413 0.32010 0.32900 0.33098 Eigenvalues --- 0.33173 0.33706 0.35129 0.35859 0.35972 Eigenvalues --- 0.36105 0.36194 0.37830 0.42209 0.42488 Eigenvalues --- 0.43575 0.83318 0.915611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D37 D2 1 0.51559 0.47944 -0.16760 0.15851 0.15792 D95 D11 D36 D81 D32 1 0.15545 -0.15081 0.14202 -0.14112 -0.13584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05366 -0.06694 0.00364 -0.01717 2 R2 -0.03759 0.07372 0.00017 0.00048 3 R3 -0.00024 0.00027 0.00014 0.00323 4 R4 0.00219 0.00047 0.00146 0.00621 5 R5 0.00837 -0.00679 0.00191 0.00759 6 R6 -0.43467 0.47944 -0.00338 0.00979 7 R7 0.05249 -0.06975 0.00538 0.01083 8 R8 0.00204 0.00045 -0.00110 0.01325 9 R9 0.01221 -0.00736 -0.00026 0.01482 10 R10 -0.42650 0.51559 0.00257 0.01630 11 R11 -0.00019 0.00041 0.00139 0.01669 12 R12 -0.00378 0.00209 -0.00004 0.01774 13 R13 -0.00152 0.00071 0.00300 0.01900 14 R14 -0.00478 0.01085 -0.00616 0.02202 15 R15 0.13012 -0.01999 0.00055 0.02347 16 R16 -0.00700 0.00564 0.00399 0.02472 17 R17 -0.00156 0.00070 -0.00211 0.02743 18 R18 0.01741 0.02470 -0.00078 0.02838 19 R19 0.01989 0.00958 -0.00001 0.03182 20 R20 0.01297 -0.00019 -0.00095 0.03219 21 R21 0.00532 -0.00192 0.00035 0.03623 22 R22 -0.00204 0.00038 0.00125 0.04048 23 R23 0.06359 -0.08264 -0.00304 0.04121 24 R24 0.00008 -0.00401 0.00239 0.04204 25 R25 0.01413 0.00172 0.00366 0.04485 26 R26 0.00691 -0.00175 0.00161 0.04590 27 R27 0.00062 -0.00556 0.00005 0.05277 28 R28 -0.00141 -0.00039 -0.00176 0.05413 29 A1 -0.01451 0.02168 0.00971 0.05731 30 A2 0.00625 0.00000 0.00215 0.06499 31 A3 0.01736 -0.01563 0.00357 0.07034 32 A4 -0.01462 0.01298 -0.00045 0.09207 33 A5 -0.02835 0.02883 0.00228 0.09466 34 A6 0.02815 -0.05078 0.00015 0.10783 35 A7 -0.00370 0.00518 0.00141 0.11545 36 A8 0.04251 -0.01072 0.00043 0.12085 37 A9 0.06268 -0.07171 -0.00102 0.12354 38 A10 -0.01636 0.01480 0.00120 0.14456 39 A11 -0.02920 0.02762 -0.00103 0.16374 40 A12 0.02884 -0.06126 -0.00054 0.19110 41 A13 -0.00135 0.00878 -0.00079 0.20753 42 A14 0.03489 -0.00350 -0.00016 0.23326 43 A15 0.06733 -0.07626 0.00073 0.24213 44 A16 -0.01480 0.02282 -0.00022 0.24994 45 A17 0.01729 -0.01560 0.00048 0.25861 46 A18 0.00662 -0.00029 0.00062 0.27581 47 A19 0.00503 0.01341 -0.00094 0.29413 48 A20 -0.00272 -0.02043 -0.00117 0.32010 49 A21 -0.01030 0.02071 0.00068 0.32900 50 A22 0.00793 -0.00673 0.00086 0.33098 51 A23 -0.00035 0.00423 -0.00006 0.33173 52 A24 0.00177 -0.01212 -0.00114 0.33706 53 A25 -0.07224 0.05931 -0.00116 0.35129 54 A26 -0.01093 0.01860 0.00001 0.35859 55 A27 -0.00254 0.00378 0.00002 0.35972 56 A28 0.00022 -0.01773 -0.00012 0.36105 57 A29 0.00450 0.01103 -0.00066 0.36194 58 A30 0.00521 -0.01160 -0.00091 0.37830 59 A31 0.00429 -0.00538 0.00008 0.42209 60 A32 -0.08172 0.07665 -0.00024 0.42488 61 A33 -0.04034 0.03395 0.00075 0.43575 62 A34 0.00542 0.00099 -0.00045 0.83318 63 A35 -0.00224 -0.00181 0.00027 0.91561 64 A36 -0.00307 0.00138 0.000001000.00000 65 A37 0.05595 -0.02856 0.000001000.00000 66 A38 0.01151 -0.01359 0.000001000.00000 67 A39 0.07870 -0.08370 0.000001000.00000 68 A40 0.05307 -0.04567 0.000001000.00000 69 A41 -0.00853 0.00370 0.000001000.00000 70 A42 -0.01017 0.00803 0.000001000.00000 71 A43 -0.01367 0.01796 0.000001000.00000 72 A44 -0.04116 0.03171 0.000001000.00000 73 A45 0.02372 -0.01341 0.000001000.00000 74 A46 0.05519 -0.04688 0.000001000.00000 75 A47 0.07948 -0.06878 0.000001000.00000 76 A48 -0.00646 0.01264 0.000001000.00000 77 A49 -0.03554 0.02677 0.000001000.00000 78 A50 -0.01436 0.00626 0.000001000.00000 79 A51 0.00322 -0.00139 0.000001000.00000 80 A52 -0.00574 -0.00284 0.000001000.00000 81 A53 0.00256 0.00447 0.000001000.00000 82 A54 0.01464 -0.01338 0.000001000.00000 83 A55 -0.00286 0.01126 0.000001000.00000 84 D1 0.02627 0.00735 0.000001000.00000 85 D2 -0.12298 0.15792 0.000001000.00000 86 D3 -0.03708 0.04758 0.000001000.00000 87 D4 -0.02059 -0.02021 0.000001000.00000 88 D5 -0.16984 0.13036 0.000001000.00000 89 D6 -0.08394 0.02002 0.000001000.00000 90 D7 0.00162 0.00350 0.000001000.00000 91 D8 -0.04360 -0.03022 0.000001000.00000 92 D9 0.04689 0.03307 0.000001000.00000 93 D10 0.00167 -0.00065 0.000001000.00000 94 D11 0.11250 -0.15081 0.000001000.00000 95 D12 0.10921 -0.12183 0.000001000.00000 96 D13 0.11304 -0.13557 0.000001000.00000 97 D14 -0.03589 -0.00174 0.000001000.00000 98 D15 -0.03917 0.02724 0.000001000.00000 99 D16 -0.03534 0.01350 0.000001000.00000 100 D17 0.04370 -0.05013 0.000001000.00000 101 D18 0.04042 -0.02115 0.000001000.00000 102 D19 0.04425 -0.03488 0.000001000.00000 103 D20 0.00386 -0.00066 0.000001000.00000 104 D21 0.02173 -0.00669 0.000001000.00000 105 D22 0.01313 -0.00546 0.000001000.00000 106 D23 -0.00193 0.00450 0.000001000.00000 107 D24 0.01594 -0.00153 0.000001000.00000 108 D25 0.00734 -0.00030 0.000001000.00000 109 D26 -0.01278 0.01356 0.000001000.00000 110 D27 0.00510 0.00753 0.000001000.00000 111 D28 -0.00351 0.00876 0.000001000.00000 112 D29 -0.02175 -0.00523 0.000001000.00000 113 D30 0.02500 0.02653 0.000001000.00000 114 D31 0.12562 -0.16760 0.000001000.00000 115 D32 0.17238 -0.13584 0.000001000.00000 116 D33 0.03279 -0.04347 0.000001000.00000 117 D34 0.07954 -0.01171 0.000001000.00000 118 D35 -0.12092 0.13106 0.000001000.00000 119 D36 -0.13147 0.14202 0.000001000.00000 120 D37 -0.12428 0.15851 0.000001000.00000 121 D38 0.02438 -0.02701 0.000001000.00000 122 D39 0.01382 -0.01605 0.000001000.00000 123 D40 0.02101 0.00043 0.000001000.00000 124 D41 -0.04703 0.01334 0.000001000.00000 125 D42 -0.05759 0.02430 0.000001000.00000 126 D43 -0.05040 0.04078 0.000001000.00000 127 D44 -0.02156 0.02251 0.000001000.00000 128 D45 -0.00549 0.01519 0.000001000.00000 129 D46 -0.01741 0.01467 0.000001000.00000 130 D47 -0.01881 0.01697 0.000001000.00000 131 D48 -0.00275 0.00964 0.000001000.00000 132 D49 -0.01466 0.00912 0.000001000.00000 133 D50 -0.00429 0.01010 0.000001000.00000 134 D51 0.01177 0.00278 0.000001000.00000 135 D52 -0.00014 0.00226 0.000001000.00000 136 D53 -0.03214 0.06723 0.000001000.00000 137 D54 -0.02905 0.04683 0.000001000.00000 138 D55 -0.02252 0.03075 0.000001000.00000 139 D56 0.00737 -0.00330 0.000001000.00000 140 D57 0.01474 -0.02858 0.000001000.00000 141 D58 0.00386 -0.02181 0.000001000.00000 142 D59 0.00671 0.03048 0.000001000.00000 143 D60 0.01408 0.00520 0.000001000.00000 144 D61 0.00320 0.01197 0.000001000.00000 145 D62 0.01730 0.01754 0.000001000.00000 146 D63 0.02467 -0.00774 0.000001000.00000 147 D64 0.01379 -0.00097 0.000001000.00000 148 D65 -0.03506 0.02932 0.000001000.00000 149 D66 0.03208 -0.04311 0.000001000.00000 150 D67 0.04508 -0.05426 0.000001000.00000 151 D68 0.01976 -0.01057 0.000001000.00000 152 D69 0.03277 -0.02171 0.000001000.00000 153 D70 0.03085 -0.02147 0.000001000.00000 154 D71 0.04386 -0.03262 0.000001000.00000 155 D72 0.12017 -0.07584 0.000001000.00000 156 D73 -0.06052 0.06681 0.000001000.00000 157 D74 0.05795 -0.00981 0.000001000.00000 158 D75 -0.10653 0.11672 0.000001000.00000 159 D76 0.02621 0.01396 0.000001000.00000 160 D77 0.18064 -0.12169 0.000001000.00000 161 D78 0.05415 -0.02924 0.000001000.00000 162 D79 -0.11033 0.09729 0.000001000.00000 163 D80 0.02240 -0.00547 0.000001000.00000 164 D81 0.17684 -0.14112 0.000001000.00000 165 D82 -0.03582 -0.03754 0.000001000.00000 166 D83 -0.03231 -0.01970 0.000001000.00000 167 D84 -0.07619 0.06301 0.000001000.00000 168 D85 -0.08063 0.04105 0.000001000.00000 169 D86 -0.00011 -0.00665 0.000001000.00000 170 D87 -0.06853 0.04619 0.000001000.00000 171 D88 0.11042 -0.09805 0.000001000.00000 172 D89 -0.10653 0.09509 0.000001000.00000 173 D90 0.07243 -0.04915 0.000001000.00000 174 D91 0.06374 -0.04119 0.000001000.00000 175 D92 -0.00468 0.01164 0.000001000.00000 176 D93 0.17428 -0.13260 0.000001000.00000 177 D94 -0.09630 0.10261 0.000001000.00000 178 D95 -0.16472 0.15545 0.000001000.00000 179 D96 0.01423 0.01121 0.000001000.00000 180 D97 -0.06323 -0.00377 0.000001000.00000 181 D98 -0.06048 0.01234 0.000001000.00000 182 D99 -0.01816 -0.03316 0.000001000.00000 183 D100 -0.01541 -0.01705 0.000001000.00000 184 D101 -0.18881 0.10497 0.000001000.00000 185 D102 -0.18605 0.12108 0.000001000.00000 186 D103 0.03332 0.04410 0.000001000.00000 187 D104 0.03098 0.02990 0.000001000.00000 RFO step: Lambda0=7.390796674D-04 Lambda=-7.78179380D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.03280533 RMS(Int)= 0.00098709 Iteration 2 RMS(Cart)= 0.00089677 RMS(Int)= 0.00028948 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00028948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61284 0.00026 0.00000 0.00822 0.00839 2.62123 R2 2.65848 -0.00013 0.00000 -0.00513 -0.00491 2.65357 R3 2.05362 -0.00004 0.00000 -0.00004 -0.00004 2.05358 R4 2.05502 -0.00002 0.00000 0.00018 0.00018 2.05519 R5 2.86608 0.00031 0.00000 -0.00152 -0.00121 2.86486 R6 4.32142 0.00672 0.00000 -0.01183 -0.01204 4.30938 R7 2.61412 0.00026 0.00000 0.00905 0.00908 2.62321 R8 2.05572 0.00001 0.00000 -0.00014 -0.00014 2.05558 R9 2.85845 -0.00020 0.00000 0.00239 0.00256 2.86101 R10 4.23844 0.00759 0.00000 0.00290 0.00286 4.24130 R11 2.05338 -0.00005 0.00000 0.00010 0.00010 2.05348 R12 2.06667 -0.00053 0.00000 0.00168 0.00185 2.06852 R13 2.07427 0.00002 0.00000 0.00002 0.00002 2.07429 R14 2.93435 -0.00020 0.00000 0.00508 0.00517 2.93952 R15 8.28522 0.00613 0.00000 0.21026 0.21006 8.49528 R16 2.07054 -0.00049 0.00000 -0.00114 -0.00096 2.06957 R17 2.07445 0.00003 0.00000 -0.00009 -0.00009 2.07436 R18 5.91775 0.00507 0.00000 0.13691 0.13597 6.05372 R19 6.13166 0.00299 0.00000 0.10327 0.10421 6.23587 R20 2.78452 -0.00050 0.00000 0.00623 0.00650 2.79102 R21 2.63642 0.00041 0.00000 0.00447 0.00429 2.64071 R22 2.26944 -0.00035 0.00000 0.00055 0.00047 2.26992 R23 2.61780 0.00065 0.00000 0.01055 0.01033 2.62813 R24 2.03856 -0.00053 0.00000 0.00339 0.00336 2.04192 R25 2.79217 0.00021 0.00000 0.00077 0.00083 2.79301 R26 2.04000 -0.00065 0.00000 0.00225 0.00225 2.04226 R27 2.65242 0.00017 0.00000 -0.00245 -0.00265 2.64976 R28 2.26973 0.00023 0.00000 0.00056 0.00056 2.27029 A1 2.08143 -0.00025 0.00000 -0.00802 -0.00829 2.07314 A2 2.09147 0.00016 0.00000 0.00278 0.00287 2.09434 A3 2.08710 0.00004 0.00000 0.00289 0.00300 2.09010 A4 2.07594 -0.00026 0.00000 -0.00100 -0.00105 2.07489 A5 2.11222 -0.00024 0.00000 -0.00919 -0.01017 2.10205 A6 1.72483 0.00072 0.00000 0.00845 0.00886 1.73369 A7 2.04069 0.00009 0.00000 -0.00384 -0.00377 2.03692 A8 1.75074 -0.00127 0.00000 -0.01395 -0.01416 1.73658 A9 1.54385 0.00173 0.00000 0.04533 0.04541 1.58926 A10 2.08123 -0.00019 0.00000 -0.00547 -0.00543 2.07581 A11 2.12488 -0.00002 0.00000 -0.01539 -0.01661 2.10827 A12 1.72139 0.00056 0.00000 0.01650 0.01696 1.73835 A13 2.02011 -0.00023 0.00000 0.00560 0.00567 2.02578 A14 1.76649 -0.00068 0.00000 -0.01939 -0.01958 1.74691 A15 1.53872 0.00136 0.00000 0.04511 0.04525 1.58397 A16 2.07813 -0.00038 0.00000 -0.00563 -0.00604 2.07209 A17 2.08871 0.00010 0.00000 0.00160 0.00177 2.09048 A18 2.09306 0.00024 0.00000 0.00128 0.00144 2.09450 A19 1.86908 0.00030 0.00000 0.02076 0.02103 1.89011 A20 1.90773 -0.00019 0.00000 -0.01333 -0.01329 1.89443 A21 1.97722 -0.00027 0.00000 -0.00644 -0.00696 1.97026 A22 1.84640 0.00002 0.00000 0.00206 0.00207 1.84848 A23 1.91801 0.00015 0.00000 0.00951 0.00954 1.92755 A24 1.93954 0.00002 0.00000 -0.01080 -0.01108 1.92846 A25 1.53208 0.00056 0.00000 -0.04685 -0.04641 1.48567 A26 1.97994 -0.00016 0.00000 -0.00584 -0.00603 1.97390 A27 1.89162 0.00011 0.00000 0.01268 0.01291 1.90453 A28 1.89424 -0.00018 0.00000 -0.01187 -0.01192 1.88233 A29 1.90906 0.00016 0.00000 0.01319 0.01299 1.92205 A30 1.92030 -0.00020 0.00000 -0.00265 -0.00283 1.91748 A31 1.86498 0.00030 0.00000 -0.00547 -0.00531 1.85967 A32 1.33547 0.00103 0.00000 -0.02364 -0.02372 1.31175 A33 1.45255 0.00130 0.00000 -0.00441 -0.00511 1.44744 A34 1.88517 0.00026 0.00000 -0.00476 -0.00470 1.88047 A35 2.25458 -0.00041 0.00000 0.01322 0.01329 2.26787 A36 2.14295 0.00016 0.00000 -0.00814 -0.00833 2.13462 A37 1.71299 0.00125 0.00000 0.00374 0.00427 1.71725 A38 1.90321 -0.00030 0.00000 -0.00962 -0.00976 1.89344 A39 1.49835 0.00083 0.00000 0.04035 0.04037 1.53871 A40 2.65389 0.00094 0.00000 0.01556 0.01489 2.66877 A41 0.93818 0.00178 0.00000 0.02503 0.02457 0.96276 A42 1.87069 -0.00018 0.00000 0.00132 0.00125 1.87194 A43 2.10050 -0.00019 0.00000 -0.00190 -0.00216 2.09834 A44 2.22739 -0.00038 0.00000 -0.01587 -0.01642 2.21097 A45 1.85260 -0.00121 0.00000 0.00119 0.00087 1.85347 A46 1.68002 0.00213 0.00000 0.02946 0.02980 1.70982 A47 1.49981 0.00043 0.00000 0.02725 0.02746 1.52726 A48 1.88380 0.00010 0.00000 -0.00296 -0.00304 1.88076 A49 2.22798 0.00001 0.00000 -0.00802 -0.00871 2.21927 A50 2.11851 -0.00055 0.00000 -0.00948 -0.01069 2.10782 A51 1.87116 -0.00014 0.00000 0.00170 0.00184 1.87300 A52 2.28728 0.00007 0.00000 -0.00207 -0.00215 2.28514 A53 2.12461 0.00007 0.00000 0.00047 0.00039 2.12500 A54 1.89923 -0.00009 0.00000 0.00406 0.00396 1.90318 A55 0.92370 0.00108 0.00000 0.00635 0.00595 0.92964 D1 2.98613 -0.00025 0.00000 -0.00889 -0.00887 2.97726 D2 -0.51424 -0.00154 0.00000 -0.05427 -0.05416 -0.56840 D3 1.11815 0.00090 0.00000 0.00275 0.00280 1.12095 D4 0.07511 0.00002 0.00000 0.00227 0.00226 0.07737 D5 2.85793 -0.00127 0.00000 -0.04311 -0.04303 2.81490 D6 -1.79287 0.00117 0.00000 0.01391 0.01392 -1.77894 D7 -0.00617 0.00029 0.00000 0.00064 0.00065 -0.00552 D8 -2.91752 0.00040 0.00000 0.01387 0.01385 -2.90368 D9 2.90543 0.00003 0.00000 -0.01050 -0.01046 2.89497 D10 -0.00592 0.00015 0.00000 0.00273 0.00274 -0.00318 D11 0.51115 0.00106 0.00000 0.04012 0.03992 0.55107 D12 2.63494 0.00124 0.00000 0.06212 0.06182 2.69677 D13 -1.62890 0.00156 0.00000 0.05611 0.05600 -1.57290 D14 -2.98228 -0.00027 0.00000 -0.00380 -0.00385 -2.98613 D15 -0.85849 -0.00009 0.00000 0.01821 0.01805 -0.84043 D16 1.16085 0.00022 0.00000 0.01220 0.01223 1.17308 D17 -1.22326 -0.00081 0.00000 0.00347 0.00322 -1.22004 D18 0.90053 -0.00063 0.00000 0.02548 0.02512 0.92565 D19 2.91987 -0.00031 0.00000 0.01946 0.01930 2.93917 D20 -0.94772 -0.00118 0.00000 -0.02461 -0.02489 -0.97261 D21 0.98516 -0.00060 0.00000 -0.01714 -0.01725 0.96792 D22 3.09975 -0.00115 0.00000 -0.02485 -0.02474 3.07501 D23 -3.07242 -0.00075 0.00000 -0.02205 -0.02228 -3.09471 D24 -1.13954 -0.00017 0.00000 -0.01459 -0.01464 -1.15418 D25 0.97505 -0.00072 0.00000 -0.02229 -0.02214 0.95291 D26 1.16704 -0.00109 0.00000 -0.02591 -0.02606 1.14099 D27 3.09993 -0.00051 0.00000 -0.01844 -0.01842 3.08151 D28 -1.06867 -0.00106 0.00000 -0.02615 -0.02591 -1.09458 D29 -3.00734 0.00015 0.00000 0.01744 0.01749 -2.98985 D30 -0.09657 0.00001 0.00000 0.00421 0.00430 -0.09227 D31 0.50562 0.00159 0.00000 0.06410 0.06381 0.56943 D32 -2.86680 0.00146 0.00000 0.05087 0.05063 -2.81617 D33 -1.12095 -0.00037 0.00000 0.00290 0.00297 -1.11799 D34 1.78981 -0.00051 0.00000 -0.01032 -0.01022 1.77960 D35 -2.57225 -0.00218 0.00000 -0.09421 -0.09407 -2.66632 D36 1.71839 -0.00227 0.00000 -0.10087 -0.10074 1.61765 D37 -0.45472 -0.00196 0.00000 -0.07195 -0.07175 -0.52646 D38 0.92854 -0.00079 0.00000 -0.04705 -0.04696 0.88158 D39 -1.06401 -0.00088 0.00000 -0.05371 -0.05363 -1.11764 D40 3.04607 -0.00057 0.00000 -0.02479 -0.02464 3.02143 D41 -0.84414 -0.00068 0.00000 -0.04776 -0.04797 -0.89211 D42 -2.83669 -0.00076 0.00000 -0.05442 -0.05464 -2.89133 D43 1.27339 -0.00045 0.00000 -0.02550 -0.02565 1.24774 D44 -0.95321 -0.00074 0.00000 -0.01880 -0.01861 -0.97182 D45 0.99136 -0.00049 0.00000 -0.01854 -0.01827 0.97309 D46 -3.04921 -0.00064 0.00000 -0.02186 -0.02208 -3.07129 D47 1.18073 -0.00096 0.00000 -0.02507 -0.02492 1.15580 D48 3.12530 -0.00072 0.00000 -0.02482 -0.02459 3.10071 D49 -0.91526 -0.00087 0.00000 -0.02813 -0.02840 -0.94366 D50 -3.07977 -0.00096 0.00000 -0.01129 -0.01147 -3.09124 D51 -1.13520 -0.00071 0.00000 -0.01104 -0.01113 -1.14633 D52 1.10742 -0.00086 0.00000 -0.01435 -0.01494 1.09248 D53 0.29164 0.00044 0.00000 0.00097 0.00038 0.29203 D54 2.32515 0.00037 0.00000 -0.00357 -0.00391 2.32124 D55 -1.86284 0.00049 0.00000 -0.01013 -0.01078 -1.87362 D56 -0.03816 0.00057 0.00000 0.02049 0.02059 -0.01757 D57 -2.15218 0.00042 0.00000 -0.00130 -0.00134 -2.15352 D58 2.08742 0.00008 0.00000 -0.00089 -0.00090 2.08652 D59 2.05162 0.00088 0.00000 0.04936 0.04960 2.10122 D60 -0.06240 0.00072 0.00000 0.02757 0.02767 -0.03473 D61 -2.10599 0.00039 0.00000 0.02798 0.02811 -2.07787 D62 -2.19390 0.00101 0.00000 0.05127 0.05130 -2.14260 D63 1.97527 0.00085 0.00000 0.02948 0.02937 2.00464 D64 -0.06832 0.00052 0.00000 0.02988 0.02981 -0.03851 D65 1.27441 -0.00097 0.00000 -0.03984 -0.04010 1.23431 D66 -1.20364 0.00101 0.00000 0.01800 0.01784 -1.18580 D67 -1.52616 0.00148 0.00000 0.03046 0.03082 -1.49534 D68 0.96310 0.00099 0.00000 0.02745 0.02747 0.99056 D69 0.64058 0.00146 0.00000 0.03991 0.04044 0.68102 D70 3.04127 0.00100 0.00000 0.02833 0.02809 3.06935 D71 2.71875 0.00148 0.00000 0.04079 0.04106 2.75981 D72 0.95479 -0.00228 0.00000 -0.06979 -0.06991 0.88488 D73 1.88159 0.00012 0.00000 -0.02915 -0.02892 1.85267 D74 1.85087 -0.00023 0.00000 -0.00424 -0.00434 1.84653 D75 0.62125 0.00245 0.00000 0.04943 0.04961 0.67086 D76 -0.11982 -0.00034 0.00000 0.00434 0.00421 -0.11561 D77 -2.86244 0.00145 0.00000 0.04479 0.04501 -2.81743 D78 -1.25714 -0.00063 0.00000 -0.01471 -0.01488 -1.27202 D79 -2.48676 0.00205 0.00000 0.03895 0.03907 -2.44768 D80 3.05536 -0.00075 0.00000 -0.00613 -0.00633 3.04903 D81 0.31274 0.00104 0.00000 0.03432 0.03447 0.34721 D82 0.16608 0.00031 0.00000 0.00240 0.00242 0.16850 D83 -3.00648 0.00067 0.00000 0.01255 0.01249 -2.99399 D84 0.27407 0.00086 0.00000 0.02200 0.02242 0.29648 D85 -2.82953 0.00040 0.00000 0.01002 0.01039 -2.81914 D86 -0.02344 0.00096 0.00000 0.02296 0.02289 -0.00056 D87 -1.80886 -0.00097 0.00000 -0.00923 -0.00955 -1.81841 D88 1.67784 0.00054 0.00000 0.05682 0.05638 1.73422 D89 -2.70975 0.00024 0.00000 -0.00771 -0.00767 -2.71742 D90 0.77694 0.00174 0.00000 0.05834 0.05827 0.83521 D91 1.81418 0.00217 0.00000 0.02380 0.02423 1.83840 D92 0.02876 0.00025 0.00000 -0.00839 -0.00822 0.02055 D93 -2.76773 0.00175 0.00000 0.05766 0.05772 -2.71000 D94 -1.76443 0.00028 0.00000 -0.01583 -0.01527 -1.77970 D95 2.73334 -0.00165 0.00000 -0.04801 -0.04771 2.68563 D96 -0.06315 -0.00014 0.00000 0.01803 0.01823 -0.04492 D97 -1.83569 0.00040 0.00000 -0.00175 -0.00177 -1.83747 D98 1.28846 0.00092 0.00000 0.00505 0.00505 1.29351 D99 0.07091 -0.00007 0.00000 0.01008 0.00993 0.08084 D100 -3.08812 0.00045 0.00000 0.01688 0.01675 -3.07137 D101 2.89339 -0.00134 0.00000 -0.05075 -0.05064 2.84275 D102 -0.26564 -0.00082 0.00000 -0.04396 -0.04382 -0.30946 D103 -0.14730 -0.00011 0.00000 -0.00801 -0.00796 -0.15526 D104 3.00976 -0.00058 0.00000 -0.01400 -0.01399 2.99577 Item Value Threshold Converged? Maximum Force 0.007593 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.141187 0.001800 NO RMS Displacement 0.033059 0.001200 NO Predicted change in Energy=-4.065508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320231 4.026375 -0.969357 2 6 0 -0.284459 3.311887 -1.553068 3 6 0 -0.127429 3.918807 1.113391 4 6 0 -1.238857 4.340840 0.396765 5 1 0 -2.265772 4.138336 -1.493147 6 1 0 -0.412012 2.933637 -2.564723 7 1 0 -0.124257 4.032983 2.195142 8 1 0 -2.120902 4.697190 0.921959 9 6 0 1.230282 3.819860 0.450841 10 1 0 1.813510 3.056057 0.974890 11 1 0 1.764549 4.765978 0.606703 12 6 0 1.140380 3.488771 -1.066384 13 1 0 1.710639 2.580500 -1.288305 14 1 0 1.598194 4.296390 -1.652144 15 6 0 -1.764614 1.606482 1.512087 16 6 0 -0.400445 1.696833 0.953305 17 6 0 -0.482955 1.358551 -0.393148 18 6 0 -1.901275 1.080197 -0.701949 19 8 0 -2.643657 1.365949 0.452764 20 1 0 0.459758 1.579799 1.596671 21 1 0 0.306469 0.963154 -1.016381 22 8 0 -2.143341 1.728590 2.645448 23 8 0 -2.425870 0.694026 -1.711405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387097 0.000000 3 C 2.402538 2.739163 0.000000 4 C 1.404207 2.402388 1.388142 0.000000 5 H 1.086710 2.147606 3.378572 2.160400 0.000000 6 H 2.136383 1.087561 3.818386 3.381465 2.456827 7 H 3.382965 3.820304 1.087764 2.138053 4.266223 8 H 2.160589 3.378957 2.148595 1.086655 2.483152 9 C 2.926556 2.562836 1.513982 2.524082 4.012843 10 H 3.813390 3.295071 2.128559 3.361821 4.889077 11 H 3.542152 3.313219 2.134012 3.040602 4.587678 12 C 2.520524 1.516020 2.558063 2.920205 3.493699 13 H 3.373196 2.141364 3.307220 3.825935 4.275588 14 H 3.009371 2.126839 3.281543 3.499837 3.870464 15 C 3.494413 3.807156 2.861150 2.999513 3.961424 16 C 3.157436 2.983917 2.244401 2.829037 3.927533 17 C 2.854880 2.280425 2.991817 3.176382 3.480754 18 C 3.014811 2.884257 3.807847 3.503965 3.179791 19 O 3.294200 3.657302 3.644848 3.290377 3.408152 20 H 3.967190 3.670810 2.459534 3.456649 4.849908 21 H 3.468673 2.480680 3.668799 3.974139 4.114063 22 O 4.361667 4.856934 3.347858 3.563498 4.790599 23 O 3.588540 3.385839 4.864310 4.376372 3.454930 6 7 8 9 10 6 H 0.000000 7 H 4.893637 0.000000 8 H 4.264667 2.459422 0.000000 9 C 3.546286 2.218735 3.496011 0.000000 10 H 4.182917 2.489646 4.263299 1.094613 0.000000 11 H 4.260614 2.574491 3.898826 1.097667 1.749797 12 C 2.227805 3.540201 4.006214 1.555529 2.192520 13 H 2.501918 4.196540 4.903708 2.188923 2.314906 14 H 2.594383 4.223485 4.540740 2.187460 2.913090 15 C 4.495693 3.007531 3.166650 3.872297 3.897796 16 C 3.729121 2.660082 3.458772 2.723781 2.597989 17 C 2.683593 3.739050 3.944476 3.115371 3.166513 18 C 3.020443 4.502208 3.970889 4.317561 4.529397 19 O 4.067323 4.061568 3.404495 4.585748 4.795354 20 H 4.462070 2.591786 4.102825 2.631446 2.097282 21 H 2.606987 4.463548 4.857193 3.341698 3.258309 22 O 5.620989 3.096725 3.432711 4.535531 4.495509 23 O 3.130437 5.630911 4.801347 5.273859 5.546865 11 12 13 14 15 11 H 0.000000 12 C 2.195464 0.000000 13 H 2.893142 1.095171 0.000000 14 H 2.313131 1.097706 1.757641 0.000000 15 C 4.822564 4.316308 4.568182 5.343823 0.000000 16 C 3.771867 3.108750 3.203491 4.188152 1.476942 17 C 4.202562 2.761576 2.665768 3.814073 2.309554 18 C 5.360580 3.896885 3.954826 4.846964 2.279826 19 O 5.569216 4.597078 4.844208 5.568790 1.397404 20 H 3.582493 3.346533 3.299878 4.385283 2.226140 21 H 4.384275 2.660197 2.159038 3.630870 3.331127 22 O 5.352925 5.259159 5.572551 6.249958 1.201187 23 O 6.286018 4.576548 4.566016 5.401262 3.414782 16 17 18 19 20 16 C 0.000000 17 C 1.390747 0.000000 18 C 2.317887 1.477996 0.000000 19 O 2.322074 2.320400 1.402194 0.000000 20 H 1.080540 2.212925 3.332827 3.314429 0.000000 21 H 2.217584 1.080717 2.233092 3.320222 2.689199 22 O 2.429412 3.482366 3.418198 2.278088 2.810373 23 O 3.494087 2.440147 1.201386 2.276519 4.478260 21 22 23 21 H 0.000000 22 O 4.471740 0.000000 23 O 2.832166 4.486904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.944261 0.710286 1.482992 2 6 0 1.311103 1.379790 0.324877 3 6 0 1.316701 -1.359365 0.321088 4 6 0 0.950163 -0.693909 1.482878 5 1 0 0.448834 1.247448 2.287322 6 1 0 1.160628 2.455486 0.269899 7 1 0 1.186687 -2.438081 0.269127 8 1 0 0.461963 -1.235669 2.288468 9 6 0 2.343746 -0.766908 -0.620355 10 1 0 2.140936 -1.140266 -1.629141 11 1 0 3.332920 -1.157250 -0.348253 12 6 0 2.349799 0.788559 -0.607793 13 1 0 2.184558 1.174208 -1.619410 14 1 0 3.334583 1.155155 -0.290357 15 6 0 -1.487514 -1.146280 -0.205368 16 6 0 -0.348042 -0.697081 -1.030706 17 6 0 -0.374654 0.693292 -1.048907 18 6 0 -1.511724 1.133403 -0.213534 19 8 0 -2.070174 -0.013367 0.368874 20 1 0 0.060113 -1.344866 -1.793169 21 1 0 0.040264 1.344233 -1.805259 22 8 0 -1.893777 -2.256034 0.009686 23 8 0 -1.950363 2.230510 0.003907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164334 0.8578246 0.6543031 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2186073167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002984 -0.002381 0.002408 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.681504888 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D+02 8.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D+01 6.62D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.28D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.27D-03 1.44D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.96D-06 5.05D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.72D-09 1.28D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-12 3.23D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.91D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 109.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.000256947 0.000390137 -0.000950416 2 6 0.000631754 0.001353851 0.000695898 3 6 0.000546517 0.001280819 -0.000613117 4 6 0.000244145 0.001303488 0.000149313 5 1 0.000025085 0.000086398 -0.000002184 6 1 0.000334883 -0.000357296 0.000107535 7 1 -0.000633963 -0.000917230 0.000109594 8 1 0.000057976 0.000128169 -0.000012280 9 6 0.000797453 -0.000660134 0.000864188 10 1 0.003763783 0.002570305 -0.000632230 11 1 -0.001103149 0.000775596 -0.001059132 12 6 0.000352758 -0.000419300 -0.000348170 13 1 0.002526142 0.002686819 -0.001827591 14 1 -0.000197275 0.000048165 -0.000098694 15 6 0.000524760 0.001477637 0.001590956 16 6 -0.002123215 -0.004924064 0.000111231 17 6 -0.000849340 0.000186334 -0.000471465 18 6 -0.000175411 -0.000132797 0.000306086 19 8 -0.000045952 -0.000485065 -0.000013523 20 1 -0.000937258 -0.001548215 0.000701963 21 1 -0.001104038 -0.001910922 0.000369320 22 8 -0.002387909 -0.000745923 0.001035977 23 8 0.000009199 -0.000186769 -0.000013261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924064 RMS 0.001228108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003107488 RMS 0.000545086 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01955 0.00059 0.00264 0.00609 0.00661 Eigenvalues --- 0.00931 0.01017 0.01324 0.01486 0.01587 Eigenvalues --- 0.01668 0.01742 0.01883 0.02063 0.02366 Eigenvalues --- 0.02431 0.02702 0.02851 0.03160 0.03198 Eigenvalues --- 0.03673 0.03966 0.04059 0.04159 0.04292 Eigenvalues --- 0.04518 0.05226 0.05321 0.05621 0.06479 Eigenvalues --- 0.06904 0.09213 0.09283 0.10564 0.11373 Eigenvalues --- 0.11996 0.12245 0.14363 0.16253 0.19091 Eigenvalues --- 0.20457 0.23204 0.24108 0.24783 0.25675 Eigenvalues --- 0.27557 0.29600 0.31919 0.32841 0.32985 Eigenvalues --- 0.33122 0.33640 0.35009 0.35859 0.35930 Eigenvalues --- 0.36079 0.36155 0.37543 0.41283 0.41937 Eigenvalues --- 0.42967 0.83296 0.914531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D2 D37 1 0.52955 0.50114 -0.15661 0.15011 0.14668 D95 D11 D32 D81 D5 1 0.14526 -0.14474 -0.13528 -0.13429 0.13195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05488 -0.07203 0.00131 -0.01955 2 R2 -0.03712 0.07603 0.00024 0.00059 3 R3 -0.00024 0.00030 0.00002 0.00264 4 R4 0.00227 0.00043 0.00039 0.00609 5 R5 0.01132 -0.00797 0.00168 0.00661 6 R6 -0.44351 0.50114 -0.00327 0.00931 7 R7 0.05420 -0.07455 -0.00287 0.01017 8 R8 0.00218 0.00030 -0.00071 0.01324 9 R9 0.01418 -0.00759 -0.00030 0.01486 10 R10 -0.43649 0.52955 0.00142 0.01587 11 R11 -0.00022 0.00044 -0.00005 0.01668 12 R12 -0.00371 0.00206 0.00030 0.01742 13 R13 -0.00160 0.00065 0.00168 0.01883 14 R14 -0.00319 0.01076 -0.00275 0.02063 15 R15 0.09337 -0.00221 0.00029 0.02366 16 R16 -0.00433 0.00576 0.00090 0.02431 17 R17 -0.00162 0.00053 -0.00109 0.02702 18 R18 -0.00873 0.03728 -0.00027 0.02851 19 R19 0.00538 0.01318 0.00027 0.03160 20 R20 0.01350 -0.00090 -0.00025 0.03198 21 R21 0.00311 -0.00277 0.00010 0.03673 22 R22 -0.00243 0.00044 0.00045 0.03966 23 R23 0.06525 -0.08770 -0.00144 0.04059 24 R24 0.00026 -0.00382 0.00025 0.04159 25 R25 0.01543 0.00024 0.00176 0.04292 26 R26 0.00679 -0.00171 -0.00025 0.04518 27 R27 -0.00024 -0.00496 -0.00001 0.05226 28 R28 -0.00162 -0.00021 -0.00075 0.05321 29 A1 -0.01443 0.02187 0.00261 0.05621 30 A2 0.00677 -0.00088 0.00052 0.06479 31 A3 0.01852 -0.01658 0.00093 0.06904 32 A4 -0.01513 0.01366 0.00038 0.09213 33 A5 -0.03212 0.03405 0.00011 0.09283 34 A6 0.02921 -0.04807 0.00013 0.10564 35 A7 -0.00524 0.00616 0.00055 0.11373 36 A8 0.04667 -0.01620 0.00005 0.11996 37 A9 0.05758 -0.07188 -0.00040 0.12245 38 A10 -0.01653 0.01575 0.00049 0.14363 39 A11 -0.03295 0.03315 -0.00039 0.16253 40 A12 0.02875 -0.05553 -0.00003 0.19091 41 A13 -0.00328 0.00870 -0.00033 0.20457 42 A14 0.03997 -0.01101 -0.00006 0.23204 43 A15 0.06194 -0.07480 0.00020 0.24108 44 A16 -0.01445 0.02273 -0.00021 0.24783 45 A17 0.01834 -0.01657 0.00029 0.25675 46 A18 0.00713 -0.00101 -0.00027 0.27557 47 A19 0.00196 0.01046 -0.00034 0.29600 48 A20 0.00058 -0.01968 -0.00052 0.31919 49 A21 -0.01090 0.02080 0.00009 0.32841 50 A22 0.00721 -0.00578 0.00029 0.32985 51 A23 -0.00144 0.00415 0.00006 0.33122 52 A24 0.00374 -0.01160 -0.00037 0.33640 53 A25 -0.06280 0.06335 -0.00047 0.35009 54 A26 -0.01101 0.01843 0.00001 0.35859 55 A27 -0.00400 0.00149 0.00003 0.35930 56 A28 0.00270 -0.01743 0.00000 0.36079 57 A29 0.00249 0.01079 -0.00021 0.36155 58 A30 0.00579 -0.01168 -0.00040 0.37543 59 A31 0.00492 -0.00339 0.00009 0.41283 60 A32 -0.07865 0.08025 -0.00008 0.41937 61 A33 -0.04133 0.04048 0.00027 0.42967 62 A34 0.00776 0.00148 -0.00015 0.83296 63 A35 -0.00514 -0.00342 0.00008 0.91453 64 A36 -0.00257 0.00231 0.000001000.00000 65 A37 0.05953 -0.02347 0.000001000.00000 66 A38 0.01211 -0.01441 0.000001000.00000 67 A39 0.07616 -0.07930 0.000001000.00000 68 A40 0.05317 -0.04043 0.000001000.00000 69 A41 -0.01435 0.00711 0.000001000.00000 70 A42 -0.01159 0.00759 0.000001000.00000 71 A43 -0.01742 0.01940 0.000001000.00000 72 A44 -0.04244 0.03176 0.000001000.00000 73 A45 0.02359 -0.01290 0.000001000.00000 74 A46 0.05394 -0.04147 0.000001000.00000 75 A47 0.07804 -0.07201 0.000001000.00000 76 A48 -0.00727 0.01439 0.000001000.00000 77 A49 -0.03906 0.02914 0.000001000.00000 78 A50 -0.01932 0.00979 0.000001000.00000 79 A51 0.00464 -0.00204 0.000001000.00000 80 A52 -0.00642 -0.00212 0.000001000.00000 81 A53 0.00180 0.00430 0.000001000.00000 82 A54 0.01387 -0.01475 0.000001000.00000 83 A55 -0.00449 0.01361 0.000001000.00000 84 D1 0.03081 -0.00101 0.000001000.00000 85 D2 -0.11632 0.15011 0.000001000.00000 86 D3 -0.03787 0.04367 0.000001000.00000 87 D4 -0.02211 -0.01917 0.000001000.00000 88 D5 -0.16923 0.13195 0.000001000.00000 89 D6 -0.09079 0.02551 0.000001000.00000 90 D7 0.00147 0.00300 0.000001000.00000 91 D8 -0.04997 -0.02050 0.000001000.00000 92 D9 0.05261 0.02332 0.000001000.00000 93 D10 0.00117 -0.00018 0.000001000.00000 94 D11 0.10810 -0.14474 0.000001000.00000 95 D12 0.10079 -0.11705 0.000001000.00000 96 D13 0.10597 -0.12962 0.000001000.00000 97 D14 -0.03797 0.00471 0.000001000.00000 98 D15 -0.04529 0.03240 0.000001000.00000 99 D16 -0.04011 0.01983 0.000001000.00000 100 D17 0.04368 -0.04992 0.000001000.00000 101 D18 0.03637 -0.02223 0.000001000.00000 102 D19 0.04154 -0.03481 0.000001000.00000 103 D20 0.00904 -0.00299 0.000001000.00000 104 D21 0.02715 -0.00609 0.000001000.00000 105 D22 0.02007 -0.00740 0.000001000.00000 106 D23 0.00252 0.00168 0.000001000.00000 107 D24 0.02064 -0.00142 0.000001000.00000 108 D25 0.01356 -0.00273 0.000001000.00000 109 D26 -0.00853 0.01136 0.000001000.00000 110 D27 0.00959 0.00826 0.000001000.00000 111 D28 0.00251 0.00695 0.000001000.00000 112 D29 -0.02724 0.00147 0.000001000.00000 113 D30 0.02591 0.02281 0.000001000.00000 114 D31 0.11644 -0.15661 0.000001000.00000 115 D32 0.16959 -0.13528 0.000001000.00000 116 D33 0.03290 -0.04125 0.000001000.00000 117 D34 0.08605 -0.01991 0.000001000.00000 118 D35 -0.10572 0.12017 0.000001000.00000 119 D36 -0.11550 0.13169 0.000001000.00000 120 D37 -0.11337 0.14668 0.000001000.00000 121 D38 0.03681 -0.03500 0.000001000.00000 122 D39 0.02703 -0.02348 0.000001000.00000 123 D40 0.02915 -0.00850 0.000001000.00000 124 D41 -0.03865 0.01389 0.000001000.00000 125 D42 -0.04843 0.02541 0.000001000.00000 126 D43 -0.04630 0.04040 0.000001000.00000 127 D44 -0.01728 0.01472 0.000001000.00000 128 D45 -0.00161 0.00905 0.000001000.00000 129 D46 -0.01415 0.00830 0.000001000.00000 130 D47 -0.01338 0.01055 0.000001000.00000 131 D48 0.00228 0.00488 0.000001000.00000 132 D49 -0.01025 0.00413 0.000001000.00000 133 D50 0.00017 0.00289 0.000001000.00000 134 D51 0.01583 -0.00277 0.000001000.00000 135 D52 0.00330 -0.00353 0.000001000.00000 136 D53 -0.03450 0.06878 0.000001000.00000 137 D54 -0.02922 0.04809 0.000001000.00000 138 D55 -0.02126 0.03303 0.000001000.00000 139 D56 0.00365 -0.00015 0.000001000.00000 140 D57 0.01475 -0.02302 0.000001000.00000 141 D58 0.00382 -0.01833 0.000001000.00000 142 D59 -0.00243 0.03076 0.000001000.00000 143 D60 0.00866 0.00789 0.000001000.00000 144 D61 -0.00227 0.01259 0.000001000.00000 145 D62 0.00782 0.01914 0.000001000.00000 146 D63 0.01891 -0.00373 0.000001000.00000 147 D64 0.00798 0.00096 0.000001000.00000 148 D65 -0.02913 0.02575 0.000001000.00000 149 D66 0.02879 -0.04076 0.000001000.00000 150 D67 0.04209 -0.05322 0.000001000.00000 151 D68 0.01385 -0.00921 0.000001000.00000 152 D69 0.02715 -0.02166 0.000001000.00000 153 D70 0.02501 -0.01929 0.000001000.00000 154 D71 0.03832 -0.03174 0.000001000.00000 155 D72 0.14025 -0.06880 0.000001000.00000 156 D73 -0.05314 0.06361 0.000001000.00000 157 D74 0.06021 -0.01208 0.000001000.00000 158 D75 -0.12029 0.10940 0.000001000.00000 159 D76 0.02677 0.01070 0.000001000.00000 160 D77 0.18145 -0.11536 0.000001000.00000 161 D78 0.05818 -0.03101 0.000001000.00000 162 D79 -0.12232 0.09046 0.000001000.00000 163 D80 0.02475 -0.00823 0.000001000.00000 164 D81 0.17942 -0.13429 0.000001000.00000 165 D82 -0.03863 -0.03430 0.000001000.00000 166 D83 -0.03685 -0.01721 0.000001000.00000 167 D84 -0.08177 0.05918 0.000001000.00000 168 D85 -0.08416 0.03787 0.000001000.00000 169 D86 -0.00357 -0.00343 0.000001000.00000 170 D87 -0.07056 0.04261 0.000001000.00000 171 D88 0.10254 -0.09701 0.000001000.00000 172 D89 -0.10592 0.08704 0.000001000.00000 173 D90 0.06718 -0.05258 0.000001000.00000 174 D91 0.06387 -0.03270 0.000001000.00000 175 D92 -0.00312 0.01334 0.000001000.00000 176 D93 0.16998 -0.12628 0.000001000.00000 177 D94 -0.09474 0.09922 0.000001000.00000 178 D95 -0.16173 0.14526 0.000001000.00000 179 D96 0.01137 0.00564 0.000001000.00000 180 D97 -0.06625 -0.00650 0.000001000.00000 181 D98 -0.06469 0.00961 0.000001000.00000 182 D99 -0.02153 -0.03289 0.000001000.00000 183 D100 -0.01997 -0.01678 0.000001000.00000 184 D101 -0.18722 0.10142 0.000001000.00000 185 D102 -0.18566 0.11753 0.000001000.00000 186 D103 0.03721 0.04231 0.000001000.00000 187 D104 0.03589 0.02804 0.000001000.00000 RFO step: Lambda0=8.801029429D-05 Lambda=-2.80808763D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.02756471 RMS(Int)= 0.00067907 Iteration 2 RMS(Cart)= 0.00058086 RMS(Int)= 0.00024508 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00024508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62123 0.00006 0.00000 0.00495 0.00496 2.62619 R2 2.65357 0.00001 0.00000 -0.00163 -0.00166 2.65191 R3 2.05358 -0.00001 0.00000 -0.00005 -0.00005 2.05353 R4 2.05519 -0.00002 0.00000 -0.00007 -0.00007 2.05512 R5 2.86486 0.00021 0.00000 -0.00150 -0.00116 2.86370 R6 4.30938 0.00208 0.00000 -0.01152 -0.01160 4.29778 R7 2.62321 0.00010 0.00000 0.00427 0.00423 2.62744 R8 2.05558 0.00001 0.00000 -0.00027 -0.00027 2.05530 R9 2.86101 0.00001 0.00000 0.00114 0.00133 2.86234 R10 4.24130 0.00261 0.00000 0.02331 0.02370 4.26500 R11 2.05348 -0.00001 0.00000 0.00003 0.00003 2.05351 R12 2.06852 -0.00034 0.00000 0.00076 0.00102 2.06954 R13 2.07429 -0.00002 0.00000 0.00034 0.00034 2.07463 R14 2.93952 -0.00007 0.00000 0.00335 0.00320 2.94273 R15 8.49528 0.00311 0.00000 0.20007 0.19975 8.69503 R16 2.06957 -0.00023 0.00000 -0.00063 -0.00081 2.06876 R17 2.07436 0.00001 0.00000 0.00036 0.00036 2.07473 R18 6.05372 0.00248 0.00000 0.14144 0.14106 6.19478 R19 6.23587 0.00166 0.00000 0.13183 0.13233 6.36819 R20 2.79102 -0.00028 0.00000 0.00362 0.00387 2.79489 R21 2.64071 0.00021 0.00000 0.00355 0.00359 2.64430 R22 2.26992 -0.00012 0.00000 0.00065 0.00056 2.27048 R23 2.62813 0.00025 0.00000 0.00444 0.00404 2.63217 R24 2.04192 -0.00029 0.00000 0.00165 0.00159 2.04352 R25 2.79301 0.00010 0.00000 0.00169 0.00170 2.79471 R26 2.04226 -0.00032 0.00000 0.00132 0.00132 2.04358 R27 2.64976 0.00004 0.00000 -0.00273 -0.00266 2.64710 R28 2.27029 0.00007 0.00000 0.00044 0.00044 2.27073 A1 2.07314 -0.00005 0.00000 -0.00366 -0.00380 2.06934 A2 2.09434 0.00004 0.00000 0.00141 0.00145 2.09580 A3 2.09010 0.00000 0.00000 0.00073 0.00079 2.09089 A4 2.07489 -0.00004 0.00000 0.00109 0.00100 2.07590 A5 2.10205 -0.00017 0.00000 -0.00853 -0.00889 2.09316 A6 1.73369 0.00003 0.00000 -0.00334 -0.00319 1.73050 A7 2.03692 0.00006 0.00000 -0.00160 -0.00147 2.03545 A8 1.73658 -0.00045 0.00000 -0.00972 -0.00992 1.72666 A9 1.58926 0.00082 0.00000 0.03616 0.03635 1.62561 A10 2.07581 -0.00004 0.00000 -0.00103 -0.00107 2.07473 A11 2.10827 -0.00012 0.00000 -0.01308 -0.01332 2.09495 A12 1.73835 -0.00003 0.00000 -0.00145 -0.00144 1.73691 A13 2.02578 0.00000 0.00000 0.00661 0.00665 2.03243 A14 1.74691 -0.00025 0.00000 -0.01679 -0.01682 1.73008 A15 1.58397 0.00069 0.00000 0.03711 0.03729 1.62126 A16 2.07209 -0.00010 0.00000 -0.00250 -0.00269 2.06940 A17 2.09048 0.00001 0.00000 0.00010 0.00018 2.09066 A18 2.09450 0.00008 0.00000 0.00089 0.00098 2.09548 A19 1.89011 0.00029 0.00000 0.02466 0.02481 1.91492 A20 1.89443 -0.00017 0.00000 -0.01666 -0.01660 1.87784 A21 1.97026 -0.00008 0.00000 -0.00222 -0.00263 1.96764 A22 1.84848 0.00001 0.00000 -0.00097 -0.00092 1.84756 A23 1.92755 0.00003 0.00000 0.00886 0.00868 1.93624 A24 1.92846 -0.00007 0.00000 -0.01329 -0.01357 1.91489 A25 1.48567 -0.00019 0.00000 -0.05530 -0.05502 1.43066 A26 1.97390 -0.00002 0.00000 -0.00318 -0.00316 1.97074 A27 1.90453 0.00009 0.00000 0.01508 0.01547 1.92000 A28 1.88233 -0.00011 0.00000 -0.01000 -0.01014 1.87218 A29 1.92205 0.00011 0.00000 0.01266 0.01199 1.93403 A30 1.91748 -0.00016 0.00000 -0.00595 -0.00600 1.91147 A31 1.85967 0.00009 0.00000 -0.00940 -0.00920 1.85047 A32 1.31175 0.00018 0.00000 -0.02647 -0.02648 1.28526 A33 1.44744 0.00033 0.00000 -0.01555 -0.01595 1.43149 A34 1.88047 0.00012 0.00000 -0.00384 -0.00409 1.87638 A35 2.26787 -0.00023 0.00000 0.01029 0.01059 2.27846 A36 2.13462 0.00011 0.00000 -0.00626 -0.00635 2.12827 A37 1.71725 0.00038 0.00000 -0.00832 -0.00826 1.70899 A38 1.89344 -0.00011 0.00000 -0.01304 -0.01302 1.88042 A39 1.53871 0.00035 0.00000 0.02031 0.02020 1.55891 A40 2.66877 0.00031 0.00000 -0.00502 -0.00595 2.66282 A41 0.96276 0.00072 0.00000 0.01424 0.01403 0.97678 A42 1.87194 -0.00007 0.00000 0.00274 0.00293 1.87487 A43 2.09834 -0.00008 0.00000 -0.00080 -0.00075 2.09759 A44 2.21097 -0.00015 0.00000 -0.00264 -0.00287 2.20810 A45 1.85347 -0.00035 0.00000 0.00819 0.00803 1.86151 A46 1.70982 0.00070 0.00000 0.00559 0.00585 1.71567 A47 1.52726 0.00023 0.00000 0.02389 0.02396 1.55123 A48 1.88076 0.00005 0.00000 -0.00284 -0.00289 1.87786 A49 2.21927 -0.00004 0.00000 -0.00532 -0.00588 2.21339 A50 2.10782 -0.00024 0.00000 -0.00830 -0.00862 2.09919 A51 1.87300 -0.00007 0.00000 0.00140 0.00139 1.87440 A52 2.28514 0.00001 0.00000 -0.00186 -0.00186 2.28328 A53 2.12500 0.00007 0.00000 0.00049 0.00049 2.12548 A54 1.90318 -0.00004 0.00000 0.00306 0.00312 1.90630 A55 0.92964 0.00048 0.00000 0.00394 0.00362 0.93326 D1 2.97726 -0.00010 0.00000 -0.00644 -0.00653 2.97073 D2 -0.56840 -0.00053 0.00000 -0.03191 -0.03195 -0.60034 D3 1.12095 0.00042 0.00000 0.00684 0.00691 1.12786 D4 0.07737 -0.00004 0.00000 0.00051 0.00046 0.07783 D5 2.81490 -0.00046 0.00000 -0.02496 -0.02495 2.78994 D6 -1.77894 0.00049 0.00000 0.01379 0.01391 -1.76504 D7 -0.00552 0.00012 0.00000 0.00235 0.00243 -0.00309 D8 -2.90368 0.00013 0.00000 0.00912 0.00917 -2.89451 D9 2.89497 0.00006 0.00000 -0.00449 -0.00444 2.89053 D10 -0.00318 0.00007 0.00000 0.00228 0.00229 -0.00089 D11 0.55107 0.00030 0.00000 0.02131 0.02128 0.57235 D12 2.69677 0.00049 0.00000 0.04647 0.04614 2.74290 D13 -1.57290 0.00058 0.00000 0.03786 0.03777 -1.53513 D14 -2.98613 -0.00014 0.00000 -0.00297 -0.00296 -2.98909 D15 -0.84043 0.00006 0.00000 0.02218 0.02190 -0.81853 D16 1.17308 0.00015 0.00000 0.01358 0.01354 1.18662 D17 -1.22004 -0.00021 0.00000 0.00457 0.00454 -1.21550 D18 0.92565 -0.00002 0.00000 0.02973 0.02940 0.95505 D19 2.93917 0.00008 0.00000 0.02112 0.02104 2.96021 D20 -0.97261 -0.00054 0.00000 -0.01524 -0.01542 -0.98803 D21 0.96792 -0.00033 0.00000 -0.01410 -0.01421 0.95371 D22 3.07501 -0.00052 0.00000 -0.01903 -0.01912 3.05589 D23 -3.09471 -0.00037 0.00000 -0.01252 -0.01267 -3.10738 D24 -1.15418 -0.00016 0.00000 -0.01138 -0.01146 -1.16564 D25 0.95291 -0.00035 0.00000 -0.01631 -0.01637 0.93654 D26 1.14099 -0.00055 0.00000 -0.01700 -0.01726 1.12373 D27 3.08151 -0.00033 0.00000 -0.01586 -0.01605 3.06547 D28 -1.09458 -0.00053 0.00000 -0.02079 -0.02096 -1.11554 D29 -2.98985 0.00013 0.00000 0.01613 0.01613 -2.97372 D30 -0.09227 0.00011 0.00000 0.00924 0.00926 -0.08301 D31 0.56943 0.00057 0.00000 0.03486 0.03482 0.60425 D32 -2.81617 0.00055 0.00000 0.02796 0.02795 -2.78822 D33 -1.11799 -0.00021 0.00000 -0.00521 -0.00520 -1.12318 D34 1.77960 -0.00023 0.00000 -0.01211 -0.01207 1.76753 D35 -2.66632 -0.00094 0.00000 -0.06905 -0.06919 -2.73551 D36 1.61765 -0.00102 0.00000 -0.07212 -0.07215 1.54550 D37 -0.52646 -0.00075 0.00000 -0.04168 -0.04170 -0.56817 D38 0.88158 -0.00051 0.00000 -0.04926 -0.04932 0.83226 D39 -1.11764 -0.00058 0.00000 -0.05233 -0.05228 -1.16992 D40 3.02143 -0.00031 0.00000 -0.02189 -0.02183 2.99960 D41 -0.89211 -0.00057 0.00000 -0.04985 -0.05034 -0.94246 D42 -2.89133 -0.00064 0.00000 -0.05292 -0.05331 -2.94464 D43 1.24774 -0.00037 0.00000 -0.02249 -0.02286 1.22489 D44 -0.97182 -0.00025 0.00000 0.00009 -0.00012 -0.97194 D45 0.97309 -0.00019 0.00000 -0.00416 -0.00396 0.96913 D46 -3.07129 -0.00024 0.00000 -0.00178 -0.00198 -3.07326 D47 1.15580 -0.00038 0.00000 -0.00667 -0.00678 1.14902 D48 3.10071 -0.00033 0.00000 -0.01092 -0.01062 3.09009 D49 -0.94366 -0.00038 0.00000 -0.00854 -0.00864 -0.95230 D50 -3.09124 -0.00027 0.00000 0.00597 0.00565 -3.08559 D51 -1.14633 -0.00021 0.00000 0.00171 0.00181 -1.14451 D52 1.09248 -0.00026 0.00000 0.00409 0.00379 1.09627 D53 0.29203 0.00019 0.00000 0.00657 0.00567 0.29770 D54 2.32124 0.00013 0.00000 -0.00135 -0.00209 2.31915 D55 -1.87362 0.00007 0.00000 -0.01303 -0.01420 -1.88782 D56 -0.01757 0.00029 0.00000 0.01378 0.01384 -0.00373 D57 -2.15352 0.00010 0.00000 -0.01285 -0.01307 -2.16658 D58 2.08652 0.00002 0.00000 -0.00534 -0.00531 2.08121 D59 2.10122 0.00063 0.00000 0.05041 0.05062 2.15184 D60 -0.03473 0.00045 0.00000 0.02378 0.02371 -0.01102 D61 -2.07787 0.00037 0.00000 0.03128 0.03146 -2.04641 D62 -2.14260 0.00062 0.00000 0.04654 0.04646 -2.09615 D63 2.00464 0.00044 0.00000 0.01991 0.01955 2.02418 D64 -0.03851 0.00036 0.00000 0.02741 0.02730 -0.01121 D65 1.23431 -0.00055 0.00000 -0.02905 -0.02874 1.20557 D66 -1.18580 0.00042 0.00000 0.01267 0.01262 -1.17318 D67 -1.49534 0.00067 0.00000 0.02421 0.02418 -1.47116 D68 0.99056 0.00053 0.00000 0.02755 0.02787 1.01844 D69 0.68102 0.00078 0.00000 0.03910 0.03944 0.72046 D70 3.06935 0.00045 0.00000 0.02183 0.02175 3.09110 D71 2.75981 0.00070 0.00000 0.03337 0.03332 2.79313 D72 0.88488 -0.00132 0.00000 -0.08617 -0.08572 0.79916 D73 1.85267 -0.00016 0.00000 -0.02606 -0.02599 1.82668 D74 1.84653 -0.00010 0.00000 -0.00585 -0.00562 1.84091 D75 0.67086 0.00117 0.00000 0.06310 0.06274 0.73361 D76 -0.11561 -0.00011 0.00000 0.01083 0.01094 -0.10467 D77 -2.81743 0.00052 0.00000 0.01287 0.01301 -2.80442 D78 -1.27202 -0.00028 0.00000 -0.01515 -0.01513 -1.28715 D79 -2.44768 0.00099 0.00000 0.05379 0.05323 -2.39446 D80 3.04903 -0.00029 0.00000 0.00153 0.00143 3.05045 D81 0.34721 0.00034 0.00000 0.00357 0.00349 0.35070 D82 0.16850 0.00009 0.00000 -0.00498 -0.00511 0.16339 D83 -2.99399 0.00025 0.00000 0.00372 0.00367 -2.99032 D84 0.29648 0.00048 0.00000 0.03318 0.03383 0.33031 D85 -2.81914 0.00027 0.00000 0.02263 0.02307 -2.79608 D86 -0.00056 0.00040 0.00000 0.01042 0.01038 0.00982 D87 -1.81841 -0.00026 0.00000 0.00195 0.00170 -1.81671 D88 1.73422 0.00040 0.00000 0.04647 0.04618 1.78040 D89 -2.71742 0.00017 0.00000 0.01055 0.01073 -2.70669 D90 0.83521 0.00084 0.00000 0.05506 0.05521 0.89042 D91 1.83840 0.00075 0.00000 -0.00322 -0.00306 1.83534 D92 0.02055 0.00010 0.00000 -0.01168 -0.01174 0.00881 D93 -2.71000 0.00076 0.00000 0.03283 0.03274 -2.67727 D94 -1.77970 0.00010 0.00000 -0.00469 -0.00445 -1.78414 D95 2.68563 -0.00056 0.00000 -0.01315 -0.01313 2.67251 D96 -0.04492 0.00010 0.00000 0.03136 0.03135 -0.01357 D97 -1.83747 0.00005 0.00000 -0.00126 -0.00121 -1.83867 D98 1.29351 0.00029 0.00000 0.00129 0.00135 1.29487 D99 0.08084 -0.00005 0.00000 0.00904 0.00901 0.08985 D100 -3.07137 0.00019 0.00000 0.01159 0.01157 -3.05980 D101 2.84275 -0.00061 0.00000 -0.03135 -0.03135 2.81140 D102 -0.30946 -0.00037 0.00000 -0.02880 -0.02879 -0.33824 D103 -0.15526 -0.00001 0.00000 -0.00264 -0.00257 -0.15782 D104 2.99577 -0.00022 0.00000 -0.00489 -0.00483 2.99094 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.135212 0.001800 NO RMS Displacement 0.027593 0.001200 NO Predicted change in Energy=-1.576778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303565 4.018589 -0.969579 2 6 0 -0.266844 3.294135 -1.545510 3 6 0 -0.116074 3.900618 1.114777 4 6 0 -1.225466 4.331816 0.396115 5 1 0 -2.247090 4.132158 -1.496590 6 1 0 -0.391018 2.909615 -2.555178 7 1 0 -0.121078 3.999475 2.197883 8 1 0 -2.108804 4.687232 0.919807 9 6 0 1.243150 3.843352 0.448817 10 1 0 1.882940 3.127608 0.975831 11 1 0 1.718626 4.824128 0.580238 12 6 0 1.156378 3.500603 -1.067739 13 1 0 1.761894 2.619329 -1.302608 14 1 0 1.580924 4.325318 -1.655093 15 6 0 -1.780733 1.605794 1.519191 16 6 0 -0.413963 1.668949 0.957613 17 6 0 -0.503383 1.346888 -0.394571 18 6 0 -1.927499 1.090156 -0.699717 19 8 0 -2.662824 1.383066 0.456007 20 1 0 0.444510 1.522217 1.598613 21 1 0 0.272842 0.913420 -1.010233 22 8 0 -2.166415 1.724706 2.650861 23 8 0 -2.458804 0.712022 -1.708983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389720 0.000000 3 C 2.401789 2.732706 0.000000 4 C 1.403328 2.401176 1.390381 0.000000 5 H 1.086683 2.150826 3.378473 2.160072 0.000000 6 H 2.139320 1.087522 3.811332 3.380694 2.461753 7 H 3.381043 3.812052 1.087619 2.139274 4.264582 8 H 2.159924 3.378065 2.151220 1.086673 2.483185 9 C 2.920327 2.561067 1.514686 2.517031 4.006220 10 H 3.838265 3.317599 2.147768 3.383546 4.917229 11 H 3.490625 3.286606 2.122435 2.990644 4.529784 12 C 2.515803 1.515406 2.557836 2.916671 3.488033 13 H 3.386130 2.151776 3.318466 3.839608 4.289317 14 H 2.980652 2.118866 3.276027 3.476107 3.836160 15 C 3.499035 3.812446 2.863713 3.000137 3.961684 16 C 3.166429 2.988060 2.256941 2.839839 3.930760 17 C 2.847615 2.274287 2.991601 3.171181 3.465933 18 C 3.006300 2.886289 3.804254 3.493145 3.160842 19 O 3.290268 3.660461 3.641151 3.280962 3.397496 20 H 3.985379 3.678482 2.491012 3.482624 4.861768 21 H 3.482641 2.499117 3.686499 3.988506 4.116659 22 O 4.371955 4.866313 3.361256 3.572994 4.796216 23 O 3.579760 3.390976 4.860982 4.365257 3.433259 6 7 8 9 10 6 H 0.000000 7 H 4.883876 0.000000 8 H 4.264532 2.461207 0.000000 9 C 3.544905 2.223674 3.488490 0.000000 10 H 4.205523 2.503927 4.285975 1.095155 0.000000 11 H 4.236365 2.584829 3.844902 1.097849 1.749764 12 C 2.226247 3.541900 4.002479 1.557224 2.200726 13 H 2.507634 4.207591 4.919111 2.198821 2.337580 14 H 2.589000 4.224737 4.513888 2.184678 2.906456 15 C 4.497970 2.990783 3.156287 3.911040 4.004205 16 C 3.725518 2.656201 3.461784 2.780814 2.720989 17 C 2.668888 3.728698 3.932285 3.161331 3.277728 18 C 3.018930 4.485909 3.949011 4.353416 4.634449 19 O 4.069237 4.042301 3.382242 4.616243 4.896694 20 H 4.458358 2.610712 4.122803 2.710632 2.243706 21 H 2.610050 4.468883 4.861990 3.413916 3.382232 22 O 5.626622 3.092437 3.431679 4.578515 4.601210 23 O 3.133880 5.615684 4.778633 5.307146 5.647479 11 12 13 14 15 11 H 0.000000 12 C 2.187160 0.000000 13 H 2.899676 1.094740 0.000000 14 H 2.294445 1.097897 1.751397 0.000000 15 C 4.846114 4.348463 4.641121 5.364012 0.000000 16 C 3.826945 3.150076 3.278136 4.226358 1.478992 17 C 4.240139 2.801151 2.752293 3.847635 2.315414 18 C 5.373552 3.931411 4.038993 4.867036 2.282756 19 O 5.572563 4.625156 4.919269 5.578798 1.399304 20 H 3.682808 3.395615 3.369902 4.442456 2.228228 21 H 4.462458 2.734494 2.283174 3.710521 3.330846 22 O 5.383999 5.293652 5.644632 6.272716 1.201485 23 O 6.292923 4.610523 4.649436 5.420167 3.417560 16 17 18 19 20 16 C 0.000000 17 C 1.392883 0.000000 18 C 2.317874 1.478895 0.000000 19 O 2.321792 2.321202 1.400785 0.000000 20 H 1.081382 2.214052 3.330980 3.313675 0.000000 21 H 2.216967 1.081415 2.229160 3.314900 2.684433 22 O 2.437475 3.490426 3.418495 2.276076 2.822261 23 O 3.493969 2.440165 1.201619 2.275765 4.475024 21 22 23 21 H 0.000000 22 O 4.473451 0.000000 23 O 2.826784 4.485449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.946382 0.715280 1.466994 2 6 0 1.317562 1.372617 0.300179 3 6 0 1.308197 -1.360041 0.313425 4 6 0 0.943334 -0.688023 1.474643 5 1 0 0.450062 1.260757 2.265118 6 1 0 1.169846 2.447912 0.232189 7 1 0 1.157717 -2.435870 0.259915 8 1 0 0.445321 -1.222384 2.279193 9 6 0 2.374709 -0.782053 -0.593634 10 1 0 2.250368 -1.176048 -1.607868 11 1 0 3.345966 -1.155532 -0.243713 12 6 0 2.381459 0.775149 -0.598492 13 1 0 2.271644 1.161418 -1.616919 14 1 0 3.353165 1.138898 -0.239531 15 6 0 -1.499984 -1.145479 -0.205163 16 6 0 -0.368001 -0.696147 -1.044289 17 6 0 -0.381635 0.696648 -1.051922 18 6 0 -1.513772 1.137233 -0.208548 19 8 0 -2.071905 -0.007582 0.374621 20 1 0 0.022763 -1.340071 -1.820210 21 1 0 0.005487 1.344299 -1.826612 22 8 0 -1.919338 -2.249789 0.014407 23 8 0 -1.948989 2.235561 0.010882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209167 0.8500283 0.6488421 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7876487046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001317 0.001019 0.002097 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.683136970 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D+02 8.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D+01 6.73D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.40D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-03 1.55D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-05 5.57D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.90D-09 1.54D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.17D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.39D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 110.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.000062516 0.000060807 -0.000233847 2 6 0.000159604 0.000190673 0.000106638 3 6 0.000276199 0.000434211 0.000014138 4 6 0.000037958 0.000250160 0.000081919 5 1 0.000009157 0.000024593 -0.000003005 6 1 0.000109671 -0.000110234 0.000030486 7 1 -0.000111186 -0.000332744 0.000029426 8 1 0.000019581 0.000033229 0.000000420 9 6 0.000171977 -0.000345304 0.000260619 10 1 0.001235398 0.001136066 -0.000306737 11 1 -0.000361537 0.000203878 -0.000304416 12 6 -0.000026583 -0.000135402 -0.000074763 13 1 0.000998246 0.000774963 -0.000739401 14 1 -0.000017260 -0.000002851 -0.000010518 15 6 0.000208979 0.000418112 0.000305787 16 6 -0.000873483 -0.001567819 0.000225029 17 6 -0.000076619 0.000300702 -0.000312569 18 6 -0.000098439 0.000036748 0.000111959 19 8 -0.000036412 -0.000117880 -0.000040762 20 1 -0.000465801 -0.000464760 0.000380735 21 1 -0.000392060 -0.000579822 0.000122041 22 8 -0.000708053 -0.000205867 0.000354495 23 8 0.000003179 -0.000001460 0.000002325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567819 RMS 0.000412735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000993911 RMS 0.000174906 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02045 0.00064 0.00235 0.00561 0.00655 Eigenvalues --- 0.00881 0.00995 0.01331 0.01487 0.01547 Eigenvalues --- 0.01646 0.01733 0.01914 0.01960 0.02388 Eigenvalues --- 0.02438 0.02692 0.02818 0.03146 0.03180 Eigenvalues --- 0.03700 0.03932 0.04017 0.04160 0.04188 Eigenvalues --- 0.04535 0.05198 0.05261 0.05753 0.06474 Eigenvalues --- 0.06847 0.09080 0.09384 0.10388 0.11254 Eigenvalues --- 0.11952 0.12182 0.14303 0.16218 0.19099 Eigenvalues --- 0.20293 0.23126 0.24073 0.24620 0.25543 Eigenvalues --- 0.27607 0.29839 0.31852 0.32760 0.32868 Eigenvalues --- 0.33068 0.33590 0.34991 0.35881 0.35928 Eigenvalues --- 0.36068 0.36143 0.37399 0.40708 0.41686 Eigenvalues --- 0.42716 0.83183 0.913591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D2 D11 1 0.53081 0.51464 -0.15019 0.14714 -0.14300 D95 D37 D32 D5 D81 1 0.14047 0.13932 -0.13411 0.13332 -0.12999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05473 -0.07463 0.00031 -0.02045 2 R2 -0.03703 0.07664 0.00009 0.00064 3 R3 -0.00023 0.00032 0.00010 0.00235 4 R4 0.00234 0.00036 0.00062 0.00561 5 R5 0.01268 -0.00895 0.00063 0.00655 6 R6 -0.44647 0.51464 0.00160 0.00881 7 R7 0.05462 -0.07589 -0.00041 0.00995 8 R8 0.00229 0.00027 -0.00021 0.01331 9 R9 0.01599 -0.00788 -0.00021 0.01487 10 R10 -0.44560 0.53081 -0.00047 0.01547 11 R11 -0.00023 0.00044 0.00003 0.01646 12 R12 -0.00389 0.00179 0.00000 0.01733 13 R13 -0.00171 0.00055 0.00052 0.01914 14 R14 -0.00100 0.01043 -0.00059 0.01960 15 R15 0.05112 0.01158 0.00010 0.02388 16 R16 -0.00111 0.00490 -0.00014 0.02438 17 R17 -0.00173 0.00046 -0.00021 0.02692 18 R18 -0.04295 0.05181 -0.00007 0.02818 19 R19 -0.02082 0.02093 -0.00005 0.03146 20 R20 0.01301 -0.00079 0.00008 0.03180 21 R21 0.00114 -0.00359 -0.00007 0.03700 22 R22 -0.00323 0.00033 0.00008 0.03932 23 R23 0.06677 -0.08946 -0.00034 0.04017 24 R24 -0.00029 -0.00352 0.00017 0.04160 25 R25 0.01572 -0.00137 0.00037 0.04188 26 R26 0.00662 -0.00183 -0.00005 0.04535 27 R27 -0.00108 -0.00376 0.00005 0.05198 28 R28 -0.00176 -0.00012 -0.00021 0.05261 29 A1 -0.01437 0.02196 0.00043 0.05753 30 A2 0.00707 -0.00140 0.00010 0.06474 31 A3 0.01915 -0.01696 0.00027 0.06847 32 A4 -0.01552 0.01407 -0.00011 0.09080 33 A5 -0.03265 0.03759 -0.00009 0.09384 34 A6 0.03183 -0.05033 0.00009 0.10388 35 A7 -0.00694 0.00702 -0.00025 0.11254 36 A8 0.04934 -0.01924 -0.00004 0.11952 37 A9 0.05069 -0.07021 -0.00016 0.12182 38 A10 -0.01643 0.01535 0.00020 0.14303 39 A11 -0.03370 0.03631 -0.00023 0.16218 40 A12 0.03148 -0.05487 0.00015 0.19099 41 A13 -0.00489 0.00839 -0.00013 0.20293 42 A14 0.04367 -0.01536 -0.00010 0.23126 43 A15 0.05473 -0.07060 0.00010 0.24073 44 A16 -0.01420 0.02252 0.00006 0.24620 45 A17 0.01893 -0.01699 0.00015 0.25543 46 A18 0.00725 -0.00138 -0.00016 0.27607 47 A19 -0.00277 0.00691 0.00005 0.29839 48 A20 0.00465 -0.01776 -0.00029 0.31852 49 A21 -0.01160 0.02043 0.00002 0.32760 50 A22 0.00717 -0.00529 0.00001 0.32868 51 A23 -0.00265 0.00452 0.00011 0.33068 52 A24 0.00668 -0.01126 -0.00012 0.33590 53 A25 -0.04869 0.06184 -0.00013 0.34991 54 A26 -0.01143 0.01876 -0.00001 0.35881 55 A27 -0.00722 -0.00057 0.00002 0.35928 56 A28 0.00473 -0.01685 0.00001 0.36068 57 A29 0.00131 0.01012 -0.00005 0.36143 58 A30 0.00749 -0.01193 -0.00013 0.37399 59 A31 0.00652 -0.00189 0.00004 0.40708 60 A32 -0.07293 0.08131 -0.00008 0.41686 61 A33 -0.03969 0.04475 0.00012 0.42716 62 A34 0.01025 0.00179 -0.00002 0.83183 63 A35 -0.00839 -0.00490 0.00000 0.91359 64 A36 -0.00187 0.00332 0.000001000.00000 65 A37 0.06549 -0.02422 0.000001000.00000 66 A38 0.01367 -0.01415 0.000001000.00000 67 A39 0.07344 -0.07445 0.000001000.00000 68 A40 0.05801 -0.04126 0.000001000.00000 69 A41 -0.01909 0.00998 0.000001000.00000 70 A42 -0.01383 0.00690 0.000001000.00000 71 A43 -0.01642 0.01962 0.000001000.00000 72 A44 -0.04313 0.03003 0.000001000.00000 73 A45 0.02214 -0.01333 0.000001000.00000 74 A46 0.05499 -0.04118 0.000001000.00000 75 A47 0.07408 -0.07228 0.000001000.00000 76 A48 -0.00723 0.01577 0.000001000.00000 77 A49 -0.04138 0.03089 0.000001000.00000 78 A50 -0.02160 0.01238 0.000001000.00000 79 A51 0.00552 -0.00261 0.000001000.00000 80 A52 -0.00668 -0.00122 0.000001000.00000 81 A53 0.00117 0.00394 0.000001000.00000 82 A54 0.01257 -0.01534 0.000001000.00000 83 A55 -0.00616 0.01583 0.000001000.00000 84 D1 0.03355 -0.00634 0.000001000.00000 85 D2 -0.11069 0.14714 0.000001000.00000 86 D3 -0.03973 0.04313 0.000001000.00000 87 D4 -0.02245 -0.02017 0.000001000.00000 88 D5 -0.16669 0.13332 0.000001000.00000 89 D6 -0.09573 0.02930 0.000001000.00000 90 D7 0.00071 0.00231 0.000001000.00000 91 D8 -0.05350 -0.01600 0.000001000.00000 92 D9 0.05480 0.01835 0.000001000.00000 93 D10 0.00059 0.00003 0.000001000.00000 94 D11 0.10432 -0.14300 0.000001000.00000 95 D12 0.09220 -0.11650 0.000001000.00000 96 D13 0.09880 -0.12822 0.000001000.00000 97 D14 -0.03853 0.00849 0.000001000.00000 98 D15 -0.05065 0.03499 0.000001000.00000 99 D16 -0.04406 0.02328 0.000001000.00000 100 D17 0.04261 -0.04885 0.000001000.00000 101 D18 0.03049 -0.02235 0.000001000.00000 102 D19 0.03709 -0.03407 0.000001000.00000 103 D20 0.01246 -0.00545 0.000001000.00000 104 D21 0.03147 -0.00764 0.000001000.00000 105 D22 0.02475 -0.00910 0.000001000.00000 106 D23 0.00573 -0.00055 0.000001000.00000 107 D24 0.02475 -0.00273 0.000001000.00000 108 D25 0.01802 -0.00420 0.000001000.00000 109 D26 -0.00471 0.00950 0.000001000.00000 110 D27 0.01431 0.00732 0.000001000.00000 111 D28 0.00758 0.00585 0.000001000.00000 112 D29 -0.03160 0.00479 0.000001000.00000 113 D30 0.02446 0.02087 0.000001000.00000 114 D31 0.10972 -0.15019 0.000001000.00000 115 D32 0.16578 -0.13411 0.000001000.00000 116 D33 0.03445 -0.04250 0.000001000.00000 117 D34 0.09051 -0.02642 0.000001000.00000 118 D35 -0.09118 0.11359 0.000001000.00000 119 D36 -0.10074 0.12588 0.000001000.00000 120 D37 -0.10503 0.13932 0.000001000.00000 121 D38 0.04940 -0.03922 0.000001000.00000 122 D39 0.03984 -0.02693 0.000001000.00000 123 D40 0.03555 -0.01350 0.000001000.00000 124 D41 -0.02745 0.01340 0.000001000.00000 125 D42 -0.03701 0.02569 0.000001000.00000 126 D43 -0.04130 0.03912 0.000001000.00000 127 D44 -0.01524 0.01266 0.000001000.00000 128 D45 -0.00050 0.00666 0.000001000.00000 129 D46 -0.01440 0.00593 0.000001000.00000 130 D47 -0.01052 0.00833 0.000001000.00000 131 D48 0.00422 0.00234 0.000001000.00000 132 D49 -0.00967 0.00161 0.000001000.00000 133 D50 0.00193 0.00015 0.000001000.00000 134 D51 0.01667 -0.00585 0.000001000.00000 135 D52 0.00277 -0.00657 0.000001000.00000 136 D53 -0.03670 0.06814 0.000001000.00000 137 D54 -0.02877 0.04792 0.000001000.00000 138 D55 -0.01793 0.03372 0.000001000.00000 139 D56 0.00089 0.00313 0.000001000.00000 140 D57 0.01786 -0.01779 0.000001000.00000 141 D58 0.00462 -0.01423 0.000001000.00000 142 D59 -0.01329 0.03064 0.000001000.00000 143 D60 0.00368 0.00973 0.000001000.00000 144 D61 -0.00956 0.01328 0.000001000.00000 145 D62 -0.00202 0.02001 0.000001000.00000 146 D63 0.01495 -0.00091 0.000001000.00000 147 D64 0.00171 0.00265 0.000001000.00000 148 D65 -0.02501 0.02496 0.000001000.00000 149 D66 0.02501 -0.03814 0.000001000.00000 150 D67 0.03680 -0.05035 0.000001000.00000 151 D68 0.00597 -0.00710 0.000001000.00000 152 D69 0.01776 -0.01931 0.000001000.00000 153 D70 0.01949 -0.01707 0.000001000.00000 154 D71 0.03128 -0.02928 0.000001000.00000 155 D72 0.15986 -0.06631 0.000001000.00000 156 D73 -0.04453 0.06095 0.000001000.00000 157 D74 0.06037 -0.01351 0.000001000.00000 158 D75 -0.13272 0.10476 0.000001000.00000 159 D76 0.02367 0.00941 0.000001000.00000 160 D77 0.18218 -0.11150 0.000001000.00000 161 D78 0.06075 -0.03201 0.000001000.00000 162 D79 -0.13233 0.08627 0.000001000.00000 163 D80 0.02405 -0.00908 0.000001000.00000 164 D81 0.18257 -0.12999 0.000001000.00000 165 D82 -0.03759 -0.03262 0.000001000.00000 166 D83 -0.03800 -0.01613 0.000001000.00000 167 D84 -0.09014 0.05893 0.000001000.00000 168 D85 -0.08978 0.03816 0.000001000.00000 169 D86 -0.00542 -0.00146 0.000001000.00000 170 D87 -0.07316 0.04388 0.000001000.00000 171 D88 0.09245 -0.09447 0.000001000.00000 172 D89 -0.10826 0.08564 0.000001000.00000 173 D90 0.05735 -0.05271 0.000001000.00000 174 D91 0.06821 -0.03166 0.000001000.00000 175 D92 0.00047 0.01369 0.000001000.00000 176 D93 0.16608 -0.12466 0.000001000.00000 177 D94 -0.09376 0.09513 0.000001000.00000 178 D95 -0.16150 0.14047 0.000001000.00000 179 D96 0.00411 0.00212 0.000001000.00000 180 D97 -0.06817 -0.00600 0.000001000.00000 181 D98 -0.06669 0.01024 0.000001000.00000 182 D99 -0.02454 -0.03231 0.000001000.00000 183 D100 -0.02305 -0.01607 0.000001000.00000 184 D101 -0.18373 0.10093 0.000001000.00000 185 D102 -0.18224 0.11716 0.000001000.00000 186 D103 0.03848 0.04124 0.000001000.00000 187 D104 0.03720 0.02682 0.000001000.00000 RFO step: Lambda0=4.592761074D-06 Lambda=-4.88791270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01608495 RMS(Int)= 0.00023827 Iteration 2 RMS(Cart)= 0.00018586 RMS(Int)= 0.00010687 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62619 0.00001 0.00000 0.00257 0.00256 2.62875 R2 2.65191 0.00005 0.00000 -0.00035 -0.00038 2.65153 R3 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05351 R4 2.05512 0.00000 0.00000 -0.00006 -0.00006 2.05506 R5 2.86370 0.00008 0.00000 -0.00063 -0.00051 2.86319 R6 4.29778 0.00034 0.00000 -0.01060 -0.01059 4.28719 R7 2.62744 0.00003 0.00000 0.00140 0.00138 2.62882 R8 2.05530 0.00000 0.00000 -0.00024 -0.00024 2.05507 R9 2.86234 0.00000 0.00000 0.00041 0.00045 2.86279 R10 4.26500 0.00067 0.00000 0.02068 0.02091 4.28591 R11 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05351 R12 2.06954 -0.00030 0.00000 -0.00020 -0.00009 2.06945 R13 2.07463 -0.00001 0.00000 0.00030 0.00030 2.07494 R14 2.94273 0.00005 0.00000 0.00173 0.00161 2.94434 R15 8.69503 0.00099 0.00000 0.12862 0.12846 8.82349 R16 2.06876 0.00005 0.00000 0.00055 0.00038 2.06914 R17 2.07473 0.00000 0.00000 0.00021 0.00021 2.07493 R18 6.19478 0.00086 0.00000 0.09082 0.09079 6.28556 R19 6.36819 0.00067 0.00000 0.10621 0.10631 6.47450 R20 2.79489 -0.00022 0.00000 0.00073 0.00083 2.79572 R21 2.64430 0.00008 0.00000 0.00150 0.00154 2.64585 R22 2.27048 -0.00002 0.00000 0.00042 0.00040 2.27088 R23 2.63217 0.00013 0.00000 0.00173 0.00155 2.63371 R24 2.04352 -0.00014 0.00000 0.00050 0.00048 2.04399 R25 2.79471 0.00004 0.00000 0.00119 0.00119 2.79589 R26 2.04358 -0.00011 0.00000 0.00047 0.00047 2.04404 R27 2.64710 -0.00001 0.00000 -0.00145 -0.00138 2.64572 R28 2.27073 0.00000 0.00000 0.00020 0.00020 2.27093 A1 2.06934 0.00001 0.00000 -0.00090 -0.00096 2.06839 A2 2.09580 -0.00001 0.00000 0.00020 0.00021 2.09601 A3 2.09089 0.00000 0.00000 -0.00032 -0.00029 2.09060 A4 2.07590 0.00002 0.00000 0.00050 0.00048 2.07637 A5 2.09316 -0.00011 0.00000 -0.00503 -0.00513 2.08803 A6 1.73050 -0.00008 0.00000 -0.00284 -0.00283 1.72766 A7 2.03545 0.00005 0.00000 -0.00012 -0.00007 2.03538 A8 1.72666 -0.00012 0.00000 -0.00468 -0.00476 1.72190 A9 1.62561 0.00030 0.00000 0.01879 0.01890 1.64451 A10 2.07473 0.00002 0.00000 0.00146 0.00142 2.07615 A11 2.09495 -0.00008 0.00000 -0.00688 -0.00686 2.08809 A12 1.73691 -0.00015 0.00000 -0.00783 -0.00791 1.72900 A13 2.03243 0.00002 0.00000 0.00299 0.00298 2.03541 A14 1.73008 -0.00004 0.00000 -0.00799 -0.00795 1.72213 A15 1.62126 0.00029 0.00000 0.02187 0.02195 1.64321 A16 2.06940 0.00002 0.00000 -0.00090 -0.00094 2.06846 A17 2.09066 -0.00001 0.00000 -0.00016 -0.00014 2.09052 A18 2.09548 0.00000 0.00000 0.00051 0.00054 2.09602 A19 1.91492 0.00012 0.00000 0.01317 0.01322 1.92813 A20 1.87784 -0.00006 0.00000 -0.00959 -0.00952 1.86832 A21 1.96764 -0.00002 0.00000 0.00049 0.00034 1.96798 A22 1.84756 -0.00004 0.00000 -0.00257 -0.00258 1.84498 A23 1.93624 -0.00001 0.00000 0.00447 0.00440 1.94063 A24 1.91489 0.00001 0.00000 -0.00669 -0.00676 1.90814 A25 1.43066 -0.00018 0.00000 -0.03432 -0.03432 1.39634 A26 1.97074 0.00004 0.00000 -0.00209 -0.00204 1.96870 A27 1.92000 0.00001 0.00000 0.00842 0.00861 1.92861 A28 1.87218 -0.00003 0.00000 -0.00441 -0.00448 1.86771 A29 1.93403 0.00003 0.00000 0.00636 0.00603 1.94007 A30 1.91147 -0.00009 0.00000 -0.00353 -0.00352 1.90795 A31 1.85047 0.00005 0.00000 -0.00545 -0.00538 1.84509 A32 1.28526 0.00000 0.00000 -0.01596 -0.01597 1.26930 A33 1.43149 0.00005 0.00000 -0.01254 -0.01266 1.41883 A34 1.87638 0.00008 0.00000 -0.00126 -0.00141 1.87497 A35 2.27846 -0.00016 0.00000 0.00385 0.00400 2.28246 A36 2.12827 0.00008 0.00000 -0.00253 -0.00255 2.12572 A37 1.70899 0.00008 0.00000 -0.00293 -0.00301 1.70598 A38 1.88042 -0.00003 0.00000 -0.00935 -0.00933 1.87109 A39 1.55891 0.00010 0.00000 0.00724 0.00723 1.56614 A40 2.66282 0.00004 0.00000 -0.01267 -0.01284 2.64998 A41 0.97678 0.00018 0.00000 0.00025 0.00025 0.97703 A42 1.87487 -0.00003 0.00000 0.00142 0.00153 1.87640 A43 2.09759 -0.00001 0.00000 -0.00207 -0.00211 2.09548 A44 2.20810 -0.00003 0.00000 0.00251 0.00245 2.21055 A45 1.86151 -0.00004 0.00000 0.00755 0.00751 1.86901 A46 1.71567 0.00012 0.00000 -0.00581 -0.00572 1.70995 A47 1.55123 0.00007 0.00000 0.01375 0.01375 1.56498 A48 1.87786 0.00000 0.00000 -0.00163 -0.00164 1.87622 A49 2.21339 -0.00002 0.00000 -0.00225 -0.00244 2.21095 A50 2.09919 -0.00006 0.00000 -0.00408 -0.00407 2.09512 A51 1.87440 -0.00002 0.00000 0.00072 0.00069 1.87509 A52 2.28328 0.00000 0.00000 -0.00089 -0.00088 2.28240 A53 2.12548 0.00002 0.00000 0.00017 0.00018 2.12567 A54 1.90630 -0.00003 0.00000 0.00104 0.00109 1.90739 A55 0.93326 0.00020 0.00000 -0.00065 -0.00075 0.93251 D1 2.97073 -0.00004 0.00000 -0.00362 -0.00366 2.96707 D2 -0.60034 -0.00013 0.00000 -0.01567 -0.01570 -0.61604 D3 1.12786 0.00015 0.00000 0.00353 0.00358 1.13144 D4 0.07783 -0.00002 0.00000 0.00100 0.00098 0.07881 D5 2.78994 -0.00011 0.00000 -0.01105 -0.01105 2.77889 D6 -1.76504 0.00017 0.00000 0.00815 0.00822 -1.75682 D7 -0.00309 0.00006 0.00000 0.00324 0.00329 0.00020 D8 -2.89451 0.00005 0.00000 0.00561 0.00565 -2.88886 D9 2.89053 0.00004 0.00000 -0.00129 -0.00126 2.88927 D10 -0.00089 0.00003 0.00000 0.00108 0.00109 0.00020 D11 0.57235 0.00003 0.00000 0.01003 0.01005 0.58239 D12 2.74290 0.00010 0.00000 0.02324 0.02309 2.76599 D13 -1.53513 0.00014 0.00000 0.01870 0.01867 -1.51646 D14 -2.98909 -0.00006 0.00000 -0.00156 -0.00154 -2.99063 D15 -0.81853 0.00000 0.00000 0.01164 0.01150 -0.80703 D16 1.18662 0.00005 0.00000 0.00710 0.00708 1.19370 D17 -1.21550 -0.00003 0.00000 0.00296 0.00299 -1.21251 D18 0.95505 0.00003 0.00000 0.01617 0.01604 0.97109 D19 2.96021 0.00008 0.00000 0.01163 0.01161 2.97182 D20 -0.98803 -0.00015 0.00000 0.00131 0.00128 -0.98675 D21 0.95371 -0.00011 0.00000 -0.00058 -0.00064 0.95307 D22 3.05589 -0.00015 0.00000 -0.00291 -0.00298 3.05291 D23 -3.10738 -0.00011 0.00000 0.00292 0.00290 -3.10448 D24 -1.16564 -0.00007 0.00000 0.00103 0.00099 -1.16466 D25 0.93654 -0.00011 0.00000 -0.00131 -0.00136 0.93518 D26 1.12373 -0.00020 0.00000 -0.00016 -0.00023 1.12350 D27 3.06547 -0.00017 0.00000 -0.00205 -0.00215 3.06332 D28 -1.11554 -0.00020 0.00000 -0.00438 -0.00449 -1.12003 D29 -2.97372 0.00005 0.00000 0.00707 0.00706 -2.96666 D30 -0.08301 0.00006 0.00000 0.00459 0.00460 -0.07842 D31 0.60425 0.00014 0.00000 0.01250 0.01251 0.61677 D32 -2.78822 0.00015 0.00000 0.01002 0.01005 -2.77817 D33 -1.12318 -0.00009 0.00000 -0.00682 -0.00683 -1.13001 D34 1.76753 -0.00008 0.00000 -0.00929 -0.00929 1.75824 D35 -2.73551 -0.00028 0.00000 -0.03246 -0.03255 -2.76806 D36 1.54550 -0.00026 0.00000 -0.03101 -0.03106 1.51443 D37 -0.56817 -0.00021 0.00000 -0.01642 -0.01646 -0.58463 D38 0.83226 -0.00019 0.00000 -0.02687 -0.02691 0.80535 D39 -1.16992 -0.00017 0.00000 -0.02542 -0.02543 -1.19535 D40 2.99960 -0.00013 0.00000 -0.01083 -0.01083 2.98878 D41 -0.94246 -0.00029 0.00000 -0.02966 -0.02990 -0.97236 D42 -2.94464 -0.00027 0.00000 -0.02821 -0.02842 -2.97305 D43 1.22489 -0.00023 0.00000 -0.01362 -0.01381 1.21107 D44 -0.97194 -0.00002 0.00000 0.01157 0.01145 -0.96049 D45 0.96913 -0.00003 0.00000 0.00940 0.00942 0.97855 D46 -3.07326 -0.00003 0.00000 0.01276 0.01268 -3.06059 D47 1.14902 -0.00006 0.00000 0.00847 0.00841 1.15743 D48 3.09009 -0.00006 0.00000 0.00629 0.00638 3.09648 D49 -0.95230 -0.00006 0.00000 0.00965 0.00964 -0.94266 D50 -3.08559 0.00002 0.00000 0.01494 0.01484 -3.07075 D51 -1.14451 0.00002 0.00000 0.01276 0.01281 -1.13170 D52 1.09627 0.00001 0.00000 0.01612 0.01607 1.11234 D53 0.29770 0.00006 0.00000 0.00695 0.00651 0.30421 D54 2.31915 0.00003 0.00000 0.00079 0.00042 2.31958 D55 -1.88782 0.00000 0.00000 -0.00635 -0.00685 -1.89467 D56 -0.00373 0.00012 0.00000 0.00511 0.00511 0.00139 D57 -2.16658 0.00007 0.00000 -0.00928 -0.00939 -2.17597 D58 2.08121 0.00005 0.00000 -0.00424 -0.00422 2.07698 D59 2.15184 0.00026 0.00000 0.02611 0.02616 2.17800 D60 -0.01102 0.00021 0.00000 0.01172 0.01166 0.00064 D61 -2.04641 0.00019 0.00000 0.01677 0.01683 -2.02959 D62 -2.09615 0.00020 0.00000 0.02155 0.02150 -2.07465 D63 2.02418 0.00015 0.00000 0.00716 0.00699 2.03118 D64 -0.01121 0.00013 0.00000 0.01220 0.01216 0.00095 D65 1.20557 -0.00020 0.00000 -0.01075 -0.01050 1.19507 D66 -1.17318 0.00014 0.00000 0.00850 0.00851 -1.16467 D67 -1.47116 0.00024 0.00000 0.01537 0.01531 -1.45585 D68 1.01844 0.00021 0.00000 0.01650 0.01665 1.03509 D69 0.72046 0.00031 0.00000 0.02337 0.02345 0.74391 D70 3.09110 0.00015 0.00000 0.01247 0.01246 3.10357 D71 2.79313 0.00025 0.00000 0.01934 0.01926 2.81239 D72 0.79916 -0.00046 0.00000 -0.03990 -0.03962 0.75953 D73 1.82668 -0.00013 0.00000 -0.01035 -0.01031 1.81636 D74 1.84091 -0.00004 0.00000 -0.00352 -0.00340 1.83752 D75 0.73361 0.00032 0.00000 0.02789 0.02763 0.76124 D76 -0.10467 -0.00003 0.00000 0.00736 0.00747 -0.09720 D77 -2.80442 0.00012 0.00000 0.00285 0.00291 -2.80151 D78 -1.28715 -0.00008 0.00000 -0.00791 -0.00790 -1.29505 D79 -2.39446 0.00028 0.00000 0.02350 0.02313 -2.37132 D80 3.05045 -0.00007 0.00000 0.00297 0.00297 3.05342 D81 0.35070 0.00008 0.00000 -0.00154 -0.00159 0.34911 D82 0.16339 0.00002 0.00000 -0.00356 -0.00365 0.15974 D83 -2.99032 0.00006 0.00000 0.00043 0.00042 -2.98990 D84 0.33031 0.00023 0.00000 0.02139 0.02166 0.35197 D85 -2.79608 0.00018 0.00000 0.01644 0.01659 -2.77949 D86 0.00982 0.00009 0.00000 -0.00546 -0.00546 0.00437 D87 -1.81671 -0.00004 0.00000 -0.00138 -0.00144 -1.81814 D88 1.78040 0.00014 0.00000 0.01802 0.01796 1.79836 D89 -2.70669 0.00009 0.00000 0.01147 0.01156 -2.69513 D90 0.89042 0.00027 0.00000 0.03088 0.03095 0.92137 D91 1.83534 0.00016 0.00000 -0.01198 -0.01201 1.82334 D92 0.00881 0.00004 0.00000 -0.00791 -0.00799 0.00083 D93 -2.67727 0.00021 0.00000 0.01149 0.01141 -2.66586 D94 -1.78414 0.00000 0.00000 -0.00863 -0.00857 -1.79272 D95 2.67251 -0.00012 0.00000 -0.00455 -0.00455 2.66796 D96 -0.01357 0.00005 0.00000 0.01485 0.01484 0.00127 D97 -1.83867 -0.00003 0.00000 0.00050 0.00054 -1.83813 D98 1.29487 0.00004 0.00000 0.00000 0.00004 1.29490 D99 0.08985 -0.00002 0.00000 0.00596 0.00598 0.09583 D100 -3.05980 0.00004 0.00000 0.00546 0.00548 -3.05432 D101 2.81140 -0.00018 0.00000 -0.01142 -0.01143 2.79998 D102 -0.33824 -0.00011 0.00000 -0.01191 -0.01193 -0.35017 D103 -0.15782 0.00001 0.00000 -0.00145 -0.00142 -0.15925 D104 2.99094 -0.00005 0.00000 -0.00100 -0.00097 2.98997 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.077417 0.001800 NO RMS Displacement 0.016110 0.001200 NO Predicted change in Energy=-2.567178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297090 4.009063 -0.963441 2 6 0 -0.260758 3.281606 -1.539552 3 6 0 -0.104314 3.892868 1.117744 4 6 0 -1.216772 4.322983 0.401760 5 1 0 -2.242207 4.120060 -1.488112 6 1 0 -0.386819 2.893038 -2.547400 7 1 0 -0.107752 3.984979 2.201324 8 1 0 -2.100191 4.675311 0.927390 9 6 0 1.252007 3.856164 0.443916 10 1 0 1.922607 3.168575 0.970010 11 1 0 1.696778 4.853182 0.561204 12 6 0 1.162721 3.506371 -1.071760 13 1 0 1.787530 2.640736 -1.315053 14 1 0 1.566773 4.339909 -1.661313 15 6 0 -1.795923 1.609080 1.517424 16 6 0 -0.424604 1.652864 0.963989 17 6 0 -0.509353 1.340619 -0.391638 18 6 0 -1.935093 1.098550 -0.704133 19 8 0 -2.673507 1.397565 0.447168 20 1 0 0.426513 1.491803 1.611746 21 1 0 0.262602 0.889216 -1.000172 22 8 0 -2.191043 1.729603 2.645886 23 8 0 -2.464400 0.727046 -1.717031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391072 0.000000 3 C 2.401572 2.731179 0.000000 4 C 1.403129 2.401484 1.391113 0.000000 5 H 1.086668 2.152160 3.378267 2.159702 0.000000 6 H 2.140801 1.087489 3.809560 3.380992 2.463766 7 H 3.380953 3.809501 1.087494 2.140702 4.264515 8 H 2.159653 3.378126 2.152202 1.086669 2.482564 9 C 2.915806 2.559828 1.514925 2.512880 4.001488 10 H 3.848519 3.328327 2.157507 3.392826 4.928830 11 H 3.464148 3.273374 2.115626 2.965689 4.500308 12 C 2.512986 1.515137 2.559040 2.915494 3.484752 13 H 3.392760 2.157914 3.326471 3.847497 4.296176 14 H 2.966175 2.115349 3.273459 3.464777 3.819249 15 C 3.487613 3.807779 2.870013 2.990885 3.941756 16 C 3.166684 2.991214 2.268005 2.841332 3.924734 17 C 2.840436 2.268686 2.992702 3.166136 3.454031 18 C 2.990882 2.875249 3.805155 3.483669 3.136633 19 O 3.271737 3.649387 3.643757 3.268365 3.367983 20 H 3.992367 3.688688 2.508173 3.489991 4.861988 21 H 3.488184 2.507661 3.693524 3.993083 4.117100 22 O 4.361460 4.863395 3.371850 3.565238 4.775651 23 O 3.564007 3.378359 4.860903 4.356215 3.407979 6 7 8 9 10 6 H 0.000000 7 H 4.880635 0.000000 8 H 4.264541 2.463590 0.000000 9 C 3.544197 2.225763 3.484534 0.000000 10 H 4.216816 2.510978 4.295925 1.095107 0.000000 11 H 4.224566 2.588456 3.818730 1.098009 1.748148 12 C 2.225929 3.543480 4.001201 1.558076 2.204622 13 H 2.511996 4.214735 4.927719 2.204092 2.349122 14 H 2.587491 4.224923 4.501166 2.182905 2.902154 15 C 4.489646 2.993750 3.137274 3.935948 4.069294 16 C 3.724152 2.658976 3.456026 2.817096 2.794068 17 C 2.659385 3.725235 3.923107 3.182531 3.333157 18 C 3.002495 4.484677 3.934761 4.368073 4.687175 19 O 4.053742 4.044116 3.361982 4.631888 4.953192 20 H 4.463571 2.617053 4.121565 2.763236 2.337025 21 H 2.613612 4.468835 4.861358 3.444864 3.439870 22 O 5.619522 3.102331 3.411550 4.607117 4.669188 23 O 3.114061 5.614394 4.765963 5.317212 5.694478 11 12 13 14 15 11 H 0.000000 12 C 2.183046 0.000000 13 H 2.902325 1.094943 0.000000 14 H 2.284716 1.098006 1.748090 0.000000 15 C 4.861843 4.365451 4.682774 5.373037 0.000000 16 C 3.860639 3.177949 3.326178 4.251823 1.479434 17 C 4.255940 2.819375 2.796188 3.862397 2.317726 18 C 5.374833 3.940711 4.075473 4.866793 2.283709 19 O 5.572584 4.633665 4.954972 5.575218 1.400122 20 H 3.743806 3.435359 3.426159 4.486069 2.227527 21 H 4.495306 2.768544 2.343582 3.747699 3.330769 22 O 5.405349 5.312770 5.687552 6.283855 1.201695 23 O 6.287349 4.614869 4.680032 5.413524 3.418558 16 17 18 19 20 16 C 0.000000 17 C 1.393701 0.000000 18 C 2.317644 1.479522 0.000000 19 O 2.321605 2.321724 1.400057 0.000000 20 H 1.081634 2.216360 3.330935 3.312892 0.000000 21 H 2.216605 1.081662 2.227403 3.312695 2.685534 22 O 2.440282 3.493701 3.418533 2.275386 2.824464 23 O 3.493676 2.440357 1.201724 2.275319 4.474705 21 22 23 21 H 0.000000 22 O 4.474412 0.000000 23 O 2.824310 4.484962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.935444 0.706679 1.460049 2 6 0 1.312294 1.367124 0.295198 3 6 0 1.309227 -1.364044 0.302492 4 6 0 0.933748 -0.696444 1.463750 5 1 0 0.430937 1.249143 2.255067 6 1 0 1.161193 2.441884 0.226709 7 1 0 1.155070 -2.438729 0.239796 8 1 0 0.427750 -1.233410 2.261550 9 6 0 2.395026 -0.781491 -0.578797 10 1 0 2.318155 -1.180508 -1.595721 11 1 0 3.355228 -1.144263 -0.188885 12 6 0 2.395979 0.776577 -0.583734 13 1 0 2.318934 1.168602 -1.603185 14 1 0 3.357055 1.140438 -0.197010 15 6 0 -1.506583 -1.143080 -0.206787 16 6 0 -0.380134 -0.696495 -1.055551 17 6 0 -0.382401 0.697204 -1.056153 18 6 0 -1.509728 1.140626 -0.206744 19 8 0 -2.069547 -0.001971 0.377408 20 1 0 -0.000849 -1.341949 -1.836232 21 1 0 -0.006315 1.343579 -1.837659 22 8 0 -1.933047 -2.244288 0.015791 23 8 0 -1.939205 2.240670 0.015955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236778 0.8481196 0.6470192 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4297575345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000958 0.001310 0.001007 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.683394387 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.81D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-05 5.86D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.48D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.59D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 110.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 -0.000001883 0.000008991 -0.000021632 2 6 0.000030200 0.000007268 -0.000005476 3 6 0.000033274 0.000087919 0.000047827 4 6 0.000010210 0.000002250 0.000020540 5 1 0.000004443 0.000007297 -0.000001874 6 1 0.000008141 -0.000004892 -0.000000990 7 1 0.000003355 -0.000026568 0.000006621 8 1 0.000005626 0.000005221 -0.000000884 9 6 0.000017076 0.000018692 0.000007637 10 1 0.000101532 0.000085954 -0.000036719 11 1 -0.000018882 0.000007891 -0.000006715 12 6 -0.000013431 0.000034457 -0.000025338 13 1 0.000113819 -0.000027517 -0.000104904 14 1 0.000007090 -0.000010543 -0.000002324 15 6 0.000013843 -0.000021662 -0.000065303 16 6 -0.000123968 -0.000089225 0.000153495 17 6 0.000001524 -0.000017615 -0.000071798 18 6 -0.000018969 0.000010821 0.000019488 19 8 -0.000011083 0.000005979 -0.000012555 20 1 -0.000069786 -0.000049507 0.000056178 21 1 -0.000040221 -0.000028841 0.000002104 22 8 -0.000048113 -0.000013683 0.000036892 23 8 -0.000003799 0.000007314 0.000005728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153495 RMS 0.000044501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098678 RMS 0.000019876 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02074 0.00071 0.00227 0.00525 0.00674 Eigenvalues --- 0.00863 0.01003 0.01337 0.01486 0.01533 Eigenvalues --- 0.01636 0.01737 0.01920 0.01954 0.02403 Eigenvalues --- 0.02451 0.02704 0.02793 0.03136 0.03168 Eigenvalues --- 0.03702 0.03931 0.04002 0.04176 0.04180 Eigenvalues --- 0.04552 0.05188 0.05240 0.05881 0.06477 Eigenvalues --- 0.06857 0.09015 0.09461 0.10330 0.11211 Eigenvalues --- 0.11936 0.12159 0.14278 0.16243 0.19133 Eigenvalues --- 0.20240 0.23110 0.24045 0.24549 0.25487 Eigenvalues --- 0.27651 0.29908 0.31854 0.32717 0.32792 Eigenvalues --- 0.33061 0.33577 0.34992 0.35898 0.35937 Eigenvalues --- 0.36067 0.36142 0.37350 0.40467 0.41543 Eigenvalues --- 0.42610 0.83063 0.913131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D2 D11 1 0.52971 0.52024 -0.14725 0.14637 -0.14320 D95 D37 D5 D32 D13 1 0.13953 0.13547 0.13415 -0.13300 -0.12858 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05426 -0.07587 0.00006 -0.02074 2 R2 -0.03704 0.07677 0.00002 0.00071 3 R3 -0.00022 0.00033 0.00003 0.00227 4 R4 0.00236 0.00030 0.00010 0.00525 5 R5 0.01280 -0.00938 0.00003 0.00674 6 R6 -0.44564 0.52024 0.00012 0.00863 7 R7 0.05440 -0.07602 -0.00002 0.01003 8 R8 0.00235 0.00030 -0.00002 0.01337 9 R9 0.01714 -0.00825 -0.00003 0.01486 10 R10 -0.45087 0.52971 0.00005 0.01533 11 R11 -0.00023 0.00043 0.00000 0.01636 12 R12 -0.00401 0.00152 -0.00001 0.01737 13 R13 -0.00178 0.00051 0.00007 0.01920 14 R14 0.00035 0.01028 0.00001 0.01954 15 R15 0.02237 0.02081 0.00001 0.02403 16 R16 0.00068 0.00423 0.00000 0.02451 17 R17 -0.00178 0.00045 0.00001 0.02704 18 R18 -0.06598 0.06029 -0.00001 0.02793 19 R19 -0.04395 0.02669 0.00000 0.03136 20 R20 0.01277 -0.00085 0.00003 0.03168 21 R21 0.00017 -0.00394 -0.00001 0.03702 22 R22 -0.00378 0.00022 0.00001 0.03931 23 R23 0.06743 -0.09021 -0.00004 0.04002 24 R24 -0.00076 -0.00338 0.00003 0.04176 25 R25 0.01558 -0.00225 0.00000 0.04180 26 R26 0.00653 -0.00192 -0.00001 0.04552 27 R27 -0.00165 -0.00289 0.00001 0.05188 28 R28 -0.00181 -0.00008 -0.00003 0.05240 29 A1 -0.01428 0.02191 0.00005 0.05881 30 A2 0.00728 -0.00159 0.00002 0.06477 31 A3 0.01938 -0.01699 0.00004 0.06857 32 A4 -0.01573 0.01455 -0.00004 0.09015 33 A5 -0.03218 0.03931 -0.00004 0.09461 34 A6 0.03335 -0.05283 0.00004 0.10330 35 A7 -0.00801 0.00749 -0.00004 0.11211 36 A8 0.05050 -0.02070 -0.00001 0.11936 37 A9 0.04625 -0.06867 -0.00002 0.12159 38 A10 -0.01644 0.01472 0.00003 0.14278 39 A11 -0.03346 0.03759 -0.00007 0.16243 40 A12 0.03434 -0.05593 0.00004 0.19133 41 A13 -0.00565 0.00823 0.00000 0.20240 42 A14 0.04510 -0.01707 -0.00005 0.23110 43 A15 0.04975 -0.06709 0.00004 0.24045 44 A16 -0.01416 0.02251 0.00001 0.24549 45 A17 0.01920 -0.01717 0.00003 0.25487 46 A18 0.00722 -0.00155 -0.00005 0.27651 47 A19 -0.00537 0.00461 0.00005 0.29908 48 A20 0.00689 -0.01614 -0.00002 0.31854 49 A21 -0.01212 0.01981 -0.00001 0.32717 50 A22 0.00761 -0.00491 -0.00001 0.32792 51 A23 -0.00326 0.00481 0.00000 0.33061 52 A24 0.00824 -0.01096 0.00000 0.33577 53 A25 -0.03948 0.05986 -0.00001 0.34992 54 A26 -0.01167 0.01937 0.00000 0.35898 55 A27 -0.00948 -0.00153 0.00001 0.35937 56 A28 0.00565 -0.01669 0.00000 0.36067 57 A29 0.00131 0.00938 -0.00001 0.36142 58 A30 0.00852 -0.01221 -0.00002 0.37350 59 A31 0.00744 -0.00098 -0.00001 0.40467 60 A32 -0.06894 0.08163 -0.00002 0.41543 61 A33 -0.03779 0.04695 0.00005 0.42610 62 A34 0.01164 0.00176 0.00000 0.83063 63 A35 -0.01000 -0.00574 -0.00001 0.91313 64 A36 -0.00166 0.00411 0.000001000.00000 65 A37 0.06872 -0.02569 0.000001000.00000 66 A38 0.01492 -0.01401 0.000001000.00000 67 A39 0.07173 -0.07163 0.000001000.00000 68 A40 0.06212 -0.04238 0.000001000.00000 69 A41 -0.02024 0.01125 0.000001000.00000 70 A42 -0.01539 0.00684 0.000001000.00000 71 A43 -0.01465 0.01953 0.000001000.00000 72 A44 -0.04364 0.02879 0.000001000.00000 73 A45 0.02074 -0.01344 0.000001000.00000 74 A46 0.05668 -0.04253 0.000001000.00000 75 A47 0.07122 -0.07162 0.000001000.00000 76 A48 -0.00678 0.01631 0.000001000.00000 77 A49 -0.04256 0.03179 0.000001000.00000 78 A50 -0.02223 0.01361 0.000001000.00000 79 A51 0.00583 -0.00287 0.000001000.00000 80 A52 -0.00673 -0.00065 0.000001000.00000 81 A53 0.00091 0.00364 0.000001000.00000 82 A54 0.01181 -0.01556 0.000001000.00000 83 A55 -0.00667 0.01719 0.000001000.00000 84 D1 0.03467 -0.00890 0.000001000.00000 85 D2 -0.10717 0.14637 0.000001000.00000 86 D3 -0.04082 0.04363 0.000001000.00000 87 D4 -0.02268 -0.02112 0.000001000.00000 88 D5 -0.16451 0.13415 0.000001000.00000 89 D6 -0.09816 0.03142 0.000001000.00000 90 D7 -0.00034 0.00222 0.000001000.00000 91 D8 -0.05521 -0.01428 0.000001000.00000 92 D9 0.05504 0.01666 0.000001000.00000 93 D10 0.00017 0.00016 0.000001000.00000 94 D11 0.10179 -0.14320 0.000001000.00000 95 D12 0.08737 -0.11744 0.000001000.00000 96 D13 0.09447 -0.12858 0.000001000.00000 97 D14 -0.03852 0.01001 0.000001000.00000 98 D15 -0.05294 0.03578 0.000001000.00000 99 D16 -0.04584 0.02464 0.000001000.00000 100 D17 0.04166 -0.04832 0.000001000.00000 101 D18 0.02724 -0.02255 0.000001000.00000 102 D19 0.03434 -0.03369 0.000001000.00000 103 D20 0.01200 -0.00632 0.000001000.00000 104 D21 0.03201 -0.00863 0.000001000.00000 105 D22 0.02508 -0.00942 0.000001000.00000 106 D23 0.00531 -0.00133 0.000001000.00000 107 D24 0.02532 -0.00364 0.000001000.00000 108 D25 0.01839 -0.00443 0.000001000.00000 109 D26 -0.00449 0.00887 0.000001000.00000 110 D27 0.01552 0.00655 0.000001000.00000 111 D28 0.00858 0.00577 0.000001000.00000 112 D29 -0.03347 0.00604 0.000001000.00000 113 D30 0.02334 0.02028 0.000001000.00000 114 D31 0.10671 -0.14725 0.000001000.00000 115 D32 0.16353 -0.13300 0.000001000.00000 116 D33 0.03599 -0.04405 0.000001000.00000 117 D34 0.09280 -0.02981 0.000001000.00000 118 D35 -0.08354 0.11068 0.000001000.00000 119 D36 -0.09360 0.12304 0.000001000.00000 120 D37 -0.10112 0.13547 0.000001000.00000 121 D38 0.05591 -0.04051 0.000001000.00000 122 D39 0.04585 -0.02814 0.000001000.00000 123 D40 0.03834 -0.01571 0.000001000.00000 124 D41 -0.02039 0.01274 0.000001000.00000 125 D42 -0.03046 0.02510 0.000001000.00000 126 D43 -0.03797 0.03753 0.000001000.00000 127 D44 -0.01631 0.01292 0.000001000.00000 128 D45 -0.00255 0.00671 0.000001000.00000 129 D46 -0.01769 0.00616 0.000001000.00000 130 D47 -0.01148 0.00817 0.000001000.00000 131 D48 0.00227 0.00196 0.000001000.00000 132 D49 -0.01286 0.00141 0.000001000.00000 133 D50 0.00051 -0.00029 0.000001000.00000 134 D51 0.01427 -0.00649 0.000001000.00000 135 D52 -0.00087 -0.00705 0.000001000.00000 136 D53 -0.03816 0.06717 0.000001000.00000 137 D54 -0.02854 0.04778 0.000001000.00000 138 D55 -0.01589 0.03430 0.000001000.00000 139 D56 -0.00021 0.00572 0.000001000.00000 140 D57 0.02025 -0.01433 0.000001000.00000 141 D58 0.00525 -0.01121 0.000001000.00000 142 D59 -0.01911 0.03067 0.000001000.00000 143 D60 0.00134 0.01062 0.000001000.00000 144 D61 -0.01365 0.01374 0.000001000.00000 145 D62 -0.00673 0.02083 0.000001000.00000 146 D63 0.01373 0.00078 0.000001000.00000 147 D64 -0.00127 0.00390 0.000001000.00000 148 D65 -0.02385 0.02483 0.000001000.00000 149 D66 0.02223 -0.03625 0.000001000.00000 150 D67 0.03264 -0.04792 0.000001000.00000 151 D68 0.00086 -0.00515 0.000001000.00000 152 D69 0.01126 -0.01682 0.000001000.00000 153 D70 0.01616 -0.01537 0.000001000.00000 154 D71 0.02656 -0.02703 0.000001000.00000 155 D72 0.16742 -0.06558 0.000001000.00000 156 D73 -0.04041 0.05953 0.000001000.00000 157 D74 0.05981 -0.01475 0.000001000.00000 158 D75 -0.13631 0.10167 0.000001000.00000 159 D76 0.02100 0.00859 0.000001000.00000 160 D77 0.18162 -0.11017 0.000001000.00000 161 D78 0.06158 -0.03247 0.000001000.00000 162 D79 -0.13454 0.08395 0.000001000.00000 163 D80 0.02277 -0.00913 0.000001000.00000 164 D81 0.18339 -0.12790 0.000001000.00000 165 D82 -0.03620 -0.03187 0.000001000.00000 166 D83 -0.03783 -0.01614 0.000001000.00000 167 D84 -0.09551 0.05971 0.000001000.00000 168 D85 -0.09358 0.03984 0.000001000.00000 169 D86 -0.00454 -0.00064 0.000001000.00000 170 D87 -0.07380 0.04601 0.000001000.00000 171 D88 0.08740 -0.09224 0.000001000.00000 172 D89 -0.11060 0.08683 0.000001000.00000 173 D90 0.05061 -0.05142 0.000001000.00000 174 D91 0.07245 -0.03240 0.000001000.00000 175 D92 0.00319 0.01425 0.000001000.00000 176 D93 0.16439 -0.12400 0.000001000.00000 177 D94 -0.09170 0.09289 0.000001000.00000 178 D95 -0.16097 0.13953 0.000001000.00000 179 D96 0.00024 0.00129 0.000001000.00000 180 D97 -0.06917 -0.00570 0.000001000.00000 181 D98 -0.06718 0.01106 0.000001000.00000 182 D99 -0.02642 -0.03247 0.000001000.00000 183 D100 -0.02442 -0.01571 0.000001000.00000 184 D101 -0.18186 0.10067 0.000001000.00000 185 D102 -0.17986 0.11743 0.000001000.00000 186 D103 0.03878 0.04104 0.000001000.00000 187 D104 0.03705 0.02613 0.000001000.00000 RFO step: Lambda0=1.524834746D-07 Lambda=-5.61533193D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273734 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 0.00001 0.00000 0.00032 0.00032 2.62907 R2 2.65153 0.00003 0.00000 -0.00010 -0.00010 2.65143 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86319 0.00000 0.00000 -0.00011 -0.00011 2.86308 R6 4.28719 0.00003 0.00000 -0.00074 -0.00074 4.28645 R7 2.62882 0.00000 0.00000 0.00025 0.00025 2.62908 R8 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R9 2.86279 0.00002 0.00000 0.00028 0.00028 2.86308 R10 4.28591 0.00010 0.00000 0.00076 0.00076 4.28667 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06945 -0.00003 0.00000 0.00002 0.00002 2.06947 R13 2.07494 0.00000 0.00000 0.00002 0.00002 2.07495 R14 2.94434 0.00003 0.00000 0.00029 0.00029 2.94463 R15 8.82349 0.00008 0.00000 0.01956 0.01955 8.84304 R16 2.06914 0.00006 0.00000 0.00032 0.00032 2.06947 R17 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R18 6.28556 0.00010 0.00000 0.01646 0.01646 6.30202 R19 6.47450 0.00008 0.00000 0.02411 0.02411 6.49861 R20 2.79572 -0.00006 0.00000 0.00012 0.00012 2.79584 R21 2.64585 0.00001 0.00000 -0.00013 -0.00013 2.64572 R22 2.27088 0.00000 0.00000 0.00007 0.00007 2.27094 R23 2.63371 0.00005 0.00000 0.00051 0.00052 2.63423 R24 2.04399 -0.00002 0.00000 0.00006 0.00006 2.04405 R25 2.79589 0.00000 0.00000 -0.00003 -0.00003 2.79586 R26 2.04404 -0.00001 0.00000 0.00001 0.00001 2.04405 R27 2.64572 -0.00001 0.00000 -0.00004 -0.00004 2.64568 R28 2.27093 -0.00001 0.00000 0.00001 0.00001 2.27094 A1 2.06839 0.00000 0.00000 -0.00003 -0.00003 2.06836 A2 2.09601 0.00000 0.00000 0.00003 0.00003 2.09604 A3 2.09060 0.00000 0.00000 -0.00007 -0.00007 2.09053 A4 2.07637 0.00001 0.00000 -0.00002 -0.00001 2.07636 A5 2.08803 -0.00002 0.00000 -0.00061 -0.00061 2.08742 A6 1.72766 -0.00001 0.00000 -0.00003 -0.00003 1.72763 A7 2.03538 0.00001 0.00000 0.00009 0.00009 2.03547 A8 1.72190 -0.00002 0.00000 -0.00029 -0.00029 1.72161 A9 1.64451 0.00003 0.00000 0.00156 0.00156 1.64607 A10 2.07615 0.00001 0.00000 0.00021 0.00021 2.07636 A11 2.08809 -0.00002 0.00000 -0.00061 -0.00061 2.08748 A12 1.72900 -0.00003 0.00000 -0.00140 -0.00140 1.72760 A13 2.03541 0.00001 0.00000 0.00006 0.00006 2.03547 A14 1.72213 0.00000 0.00000 -0.00051 -0.00051 1.72162 A15 1.64321 0.00003 0.00000 0.00274 0.00275 1.64596 A16 2.06846 0.00001 0.00000 -0.00009 -0.00009 2.06837 A17 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A18 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A19 1.92813 0.00001 0.00000 0.00106 0.00107 1.92920 A20 1.86832 -0.00001 0.00000 -0.00089 -0.00089 1.86743 A21 1.96798 0.00000 0.00000 0.00027 0.00027 1.96825 A22 1.84498 -0.00001 0.00000 -0.00033 -0.00033 1.84464 A23 1.94063 -0.00001 0.00000 0.00021 0.00020 1.94084 A24 1.90814 0.00001 0.00000 -0.00042 -0.00042 1.90771 A25 1.39634 -0.00002 0.00000 -0.00363 -0.00363 1.39271 A26 1.96870 0.00001 0.00000 -0.00044 -0.00044 1.96826 A27 1.92861 -0.00001 0.00000 0.00062 0.00062 1.92923 A28 1.86771 0.00000 0.00000 -0.00031 -0.00031 1.86739 A29 1.94007 0.00000 0.00000 0.00075 0.00075 1.94082 A30 1.90795 -0.00001 0.00000 -0.00024 -0.00024 1.90771 A31 1.84509 0.00002 0.00000 -0.00043 -0.00043 1.84465 A32 1.26930 0.00000 0.00000 -0.00313 -0.00314 1.26616 A33 1.41883 0.00001 0.00000 -0.00345 -0.00345 1.41538 A34 1.87497 0.00002 0.00000 0.00018 0.00018 1.87515 A35 2.28246 -0.00004 0.00000 -0.00004 -0.00004 2.28242 A36 2.12572 0.00001 0.00000 -0.00013 -0.00013 2.12559 A37 1.70598 0.00001 0.00000 0.00224 0.00225 1.70823 A38 1.87109 0.00000 0.00000 -0.00113 -0.00114 1.86995 A39 1.56614 0.00000 0.00000 0.00036 0.00036 1.56650 A40 2.64998 0.00000 0.00000 -0.00314 -0.00314 2.64684 A41 0.97703 0.00001 0.00000 -0.00235 -0.00235 0.97469 A42 1.87640 -0.00001 0.00000 -0.00022 -0.00022 1.87618 A43 2.09548 0.00000 0.00000 -0.00075 -0.00075 2.09473 A44 2.21055 0.00000 0.00000 0.00033 0.00033 2.21088 A45 1.86901 -0.00001 0.00000 0.00100 0.00099 1.87001 A46 1.70995 0.00001 0.00000 -0.00176 -0.00175 1.70819 A47 1.56498 0.00000 0.00000 0.00155 0.00155 1.56652 A48 1.87622 -0.00001 0.00000 -0.00004 -0.00004 1.87618 A49 2.21095 0.00001 0.00000 -0.00010 -0.00010 2.21085 A50 2.09512 0.00000 0.00000 -0.00039 -0.00039 2.09473 A51 1.87509 0.00000 0.00000 0.00006 0.00006 1.87515 A52 2.28240 0.00000 0.00000 0.00000 0.00000 2.28240 A53 2.12567 0.00000 0.00000 -0.00007 -0.00007 2.12560 A54 1.90739 -0.00001 0.00000 -0.00002 -0.00002 1.90737 A55 0.93251 0.00003 0.00000 -0.00175 -0.00175 0.93076 D1 2.96707 -0.00001 0.00000 -0.00044 -0.00044 2.96663 D2 -0.61604 -0.00001 0.00000 -0.00173 -0.00173 -0.61777 D3 1.13144 0.00002 0.00000 -0.00007 -0.00007 1.13137 D4 0.07881 0.00000 0.00000 -0.00015 -0.00015 0.07866 D5 2.77889 -0.00001 0.00000 -0.00145 -0.00145 2.77745 D6 -1.75682 0.00002 0.00000 0.00022 0.00022 -1.75660 D7 0.00020 0.00001 0.00000 -0.00024 -0.00024 -0.00004 D8 -2.88886 0.00001 0.00000 0.00005 0.00005 -2.88881 D9 2.88927 0.00001 0.00000 -0.00051 -0.00052 2.88875 D10 0.00020 0.00000 0.00000 -0.00022 -0.00022 -0.00002 D11 0.58239 -0.00001 0.00000 0.00254 0.00254 0.58493 D12 2.76599 -0.00001 0.00000 0.00368 0.00368 2.76967 D13 -1.51646 0.00001 0.00000 0.00331 0.00330 -1.51315 D14 -2.99063 -0.00001 0.00000 0.00125 0.00125 -2.98938 D15 -0.80703 -0.00001 0.00000 0.00239 0.00239 -0.80464 D16 1.19370 0.00000 0.00000 0.00202 0.00202 1.19572 D17 -1.21251 -0.00001 0.00000 0.00176 0.00176 -1.21075 D18 0.97109 -0.00001 0.00000 0.00290 0.00290 0.97399 D19 2.97182 0.00000 0.00000 0.00253 0.00253 2.97435 D20 -0.98675 0.00000 0.00000 0.00367 0.00367 -0.98308 D21 0.95307 -0.00001 0.00000 0.00322 0.00322 0.95629 D22 3.05291 -0.00001 0.00000 0.00294 0.00294 3.05585 D23 -3.10448 0.00000 0.00000 0.00378 0.00378 -3.10070 D24 -1.16466 -0.00001 0.00000 0.00332 0.00332 -1.16133 D25 0.93518 -0.00001 0.00000 0.00305 0.00305 0.93823 D26 1.12350 -0.00002 0.00000 0.00340 0.00340 1.12690 D27 3.06332 -0.00002 0.00000 0.00294 0.00295 3.06627 D28 -1.12003 -0.00002 0.00000 0.00267 0.00267 -1.11736 D29 -2.96666 0.00000 0.00000 0.00012 0.00012 -2.96654 D30 -0.07842 0.00001 0.00000 -0.00017 -0.00017 -0.07858 D31 0.61677 0.00001 0.00000 0.00095 0.00095 0.61772 D32 -2.77817 0.00001 0.00000 0.00066 0.00066 -2.77751 D33 -1.13001 -0.00001 0.00000 -0.00128 -0.00128 -1.13128 D34 1.75824 -0.00001 0.00000 -0.00157 -0.00157 1.75667 D35 -2.76806 -0.00001 0.00000 -0.00126 -0.00126 -2.76932 D36 1.51443 -0.00001 0.00000 -0.00092 -0.00092 1.51351 D37 -0.58463 -0.00002 0.00000 0.00004 0.00004 -0.58459 D38 0.80535 -0.00001 0.00000 -0.00049 -0.00049 0.80485 D39 -1.19535 -0.00001 0.00000 -0.00015 -0.00015 -1.19550 D40 2.98878 -0.00002 0.00000 0.00081 0.00081 2.98958 D41 -0.97236 -0.00003 0.00000 -0.00137 -0.00137 -0.97373 D42 -2.97305 -0.00002 0.00000 -0.00103 -0.00103 -2.97408 D43 1.21107 -0.00004 0.00000 -0.00007 -0.00008 1.21100 D44 -0.96049 0.00000 0.00000 0.00423 0.00424 -0.95626 D45 0.97855 0.00000 0.00000 0.00456 0.00455 0.98311 D46 -3.06059 0.00000 0.00000 0.00477 0.00477 -3.05581 D47 1.15743 0.00001 0.00000 0.00393 0.00393 1.16136 D48 3.09648 0.00000 0.00000 0.00425 0.00425 3.10072 D49 -0.94266 0.00000 0.00000 0.00447 0.00447 -0.93820 D50 -3.07075 0.00002 0.00000 0.00448 0.00449 -3.06626 D51 -1.13170 0.00001 0.00000 0.00481 0.00481 -1.12690 D52 1.11234 0.00001 0.00000 0.00502 0.00502 1.11737 D53 0.30421 0.00001 0.00000 0.00114 0.00114 0.30535 D54 2.31958 0.00001 0.00000 0.00044 0.00044 2.32002 D55 -1.89467 0.00001 0.00000 -0.00016 -0.00016 -1.89483 D56 0.00139 0.00002 0.00000 -0.00161 -0.00161 -0.00022 D57 -2.17597 0.00002 0.00000 -0.00268 -0.00268 -2.17866 D58 2.07698 0.00001 0.00000 -0.00244 -0.00244 2.07454 D59 2.17800 0.00002 0.00000 0.00017 0.00017 2.17817 D60 0.00064 0.00003 0.00000 -0.00091 -0.00091 -0.00026 D61 -2.02959 0.00002 0.00000 -0.00067 -0.00067 -2.03025 D62 -2.07465 0.00002 0.00000 -0.00038 -0.00038 -2.07503 D63 2.03118 0.00002 0.00000 -0.00145 -0.00145 2.02973 D64 0.00095 0.00001 0.00000 -0.00121 -0.00121 -0.00026 D65 1.19507 -0.00001 0.00000 0.00137 0.00138 1.19645 D66 -1.16467 0.00002 0.00000 0.00090 0.00090 -1.16377 D67 -1.45585 0.00003 0.00000 0.00182 0.00182 -1.45403 D68 1.03509 0.00002 0.00000 0.00135 0.00135 1.03644 D69 0.74391 0.00003 0.00000 0.00227 0.00227 0.74618 D70 3.10357 0.00001 0.00000 0.00120 0.00121 3.10478 D71 2.81239 0.00002 0.00000 0.00212 0.00212 2.81451 D72 0.75953 -0.00001 0.00000 0.00262 0.00262 0.76216 D73 1.81636 -0.00002 0.00000 0.00182 0.00182 1.81819 D74 1.83752 0.00000 0.00000 0.00012 0.00011 1.83763 D75 0.76124 0.00000 0.00000 -0.00191 -0.00191 0.75933 D76 -0.09720 0.00000 0.00000 0.00053 0.00053 -0.09667 D77 -2.80151 0.00001 0.00000 0.00173 0.00173 -2.79978 D78 -1.29505 0.00000 0.00000 -0.00031 -0.00031 -1.29536 D79 -2.37132 -0.00001 0.00000 -0.00234 -0.00233 -2.37366 D80 3.05342 0.00000 0.00000 0.00010 0.00010 3.05353 D81 0.34911 0.00001 0.00000 0.00130 0.00130 0.35041 D82 0.15974 0.00000 0.00000 0.00003 0.00003 0.15977 D83 -2.98990 0.00000 0.00000 0.00041 0.00041 -2.98949 D84 0.35197 0.00002 0.00000 0.00081 0.00081 0.35277 D85 -2.77949 0.00002 0.00000 0.00033 0.00033 -2.77916 D86 0.00437 0.00000 0.00000 -0.00439 -0.00440 -0.00003 D87 -1.81814 -0.00001 0.00000 -0.00281 -0.00281 -1.82096 D88 1.79836 0.00000 0.00000 -0.00154 -0.00154 1.79681 D89 -2.69513 0.00000 0.00000 0.00170 0.00171 -2.69343 D90 0.92137 0.00001 0.00000 0.00297 0.00297 0.92434 D91 1.82334 0.00001 0.00000 -0.00243 -0.00242 1.82091 D92 0.00083 0.00000 0.00000 -0.00084 -0.00084 -0.00002 D93 -2.66586 0.00002 0.00000 0.00043 0.00043 -2.66543 D94 -1.79272 0.00000 0.00000 -0.00409 -0.00409 -1.79680 D95 2.66796 -0.00001 0.00000 -0.00250 -0.00251 2.66545 D96 0.00127 0.00000 0.00000 -0.00124 -0.00124 0.00004 D97 -1.83813 0.00000 0.00000 0.00048 0.00048 -1.83765 D98 1.29490 0.00000 0.00000 0.00042 0.00042 1.29532 D99 0.09583 0.00000 0.00000 0.00086 0.00086 0.09669 D100 -3.05432 0.00000 0.00000 0.00080 0.00080 -3.05352 D101 2.79998 -0.00001 0.00000 -0.00022 -0.00022 2.79975 D102 -0.35017 -0.00001 0.00000 -0.00029 -0.00029 -0.35046 D103 -0.15925 0.00000 0.00000 -0.00053 -0.00053 -0.15978 D104 2.98997 0.00000 0.00000 -0.00047 -0.00047 2.98950 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013664 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-2.736515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297059 4.008316 -0.961427 2 6 0 -0.261376 3.280466 -1.538622 3 6 0 -0.101667 3.892380 1.118275 4 6 0 -1.214997 4.322697 0.403509 5 1 0 -2.242920 4.119000 -1.484828 6 1 0 -0.388890 2.891196 -2.546015 7 1 0 -0.103522 3.984641 2.201842 8 1 0 -2.097720 4.675252 0.930158 9 6 0 1.253748 3.856472 0.442246 10 1 0 1.926641 3.170019 0.966912 11 1 0 1.697190 4.854149 0.559043 12 6 0 1.162608 3.507522 -1.073671 13 1 0 1.789385 2.643849 -1.319631 14 1 0 1.563342 4.342741 -1.663132 15 6 0 -1.800111 1.609566 1.515996 16 6 0 -0.427173 1.652594 0.966359 17 6 0 -0.508648 1.340340 -0.389747 18 6 0 -1.933589 1.098007 -0.705581 19 8 0 -2.674920 1.397887 0.443593 20 1 0 0.421517 1.489835 1.616920 21 1 0 0.264531 0.888123 -0.996126 22 8 0 -2.198274 1.730385 2.643395 23 8 0 -2.460391 0.725755 -1.719518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391244 0.000000 3 C 2.401575 2.731125 0.000000 4 C 1.403075 2.401564 1.391247 0.000000 5 H 1.086670 2.152336 3.378234 2.159614 0.000000 6 H 2.140945 1.087489 3.809447 3.381026 2.463949 7 H 3.381030 3.809442 1.087489 2.140948 4.264576 8 H 2.159619 3.378233 2.152325 1.086671 2.482469 9 C 2.915471 2.559535 1.515075 2.512681 4.001152 10 H 3.848828 3.328260 2.158413 3.393520 4.929182 11 H 3.463061 3.273020 2.115095 2.964366 4.499147 12 C 2.512639 1.515079 2.559518 2.915403 3.484333 13 H 3.393555 2.158439 3.328407 3.848903 4.296841 14 H 2.964139 2.115070 3.272812 3.462740 3.816999 15 C 3.484923 3.806613 2.873001 2.990161 3.936786 16 C 3.165831 2.992054 2.268407 2.840231 3.922807 17 C 2.840160 2.268292 2.992101 3.165854 3.453673 18 C 2.990072 2.872871 3.806692 3.484979 3.135173 19 O 3.269086 3.646708 3.646823 3.269173 3.363018 20 H 3.993010 3.691903 2.508902 3.489362 4.861335 21 H 3.489323 2.508822 3.691931 3.993029 4.118824 22 O 4.358429 4.862467 3.375792 3.564268 4.769665 23 O 3.564163 3.375640 4.862526 4.358468 3.408297 6 7 8 9 10 6 H 0.000000 7 H 4.880492 0.000000 8 H 4.264590 2.463929 0.000000 9 C 3.543970 2.225935 3.484364 0.000000 10 H 4.216644 2.512016 4.296808 1.095116 0.000000 11 H 4.224489 2.587933 3.817208 1.098018 1.747942 12 C 2.225939 3.543968 4.001082 1.558229 2.204911 13 H 2.511987 4.216823 4.929273 2.204898 2.350314 14 H 2.587987 4.224298 4.498787 2.182870 2.902481 15 C 4.487098 2.998296 3.135317 3.940505 4.077399 16 C 3.724563 2.658874 3.453766 2.820863 2.800539 17 C 2.658757 3.724619 3.922873 3.182636 3.334498 18 C 2.998136 4.487193 3.936910 4.368724 4.689546 19 O 4.048909 4.049052 3.363187 4.634552 4.958697 20 H 4.466609 2.615694 4.118869 2.770097 2.347535 21 H 2.615610 4.466642 4.861393 3.443626 3.438485 22 O 5.617056 3.108798 3.408451 4.613215 4.679536 23 O 3.108593 5.617137 4.769784 5.316902 5.695382 11 12 13 14 15 11 H 0.000000 12 C 2.182874 0.000000 13 H 2.902301 1.095115 0.000000 14 H 2.284188 1.098017 1.747948 0.000000 15 C 4.865614 4.368789 4.689883 5.374934 0.000000 16 C 3.863778 3.182748 3.334886 4.255967 1.479496 17 C 4.255911 2.820909 2.800853 3.863814 2.317804 18 C 5.374983 3.940519 4.077649 4.865565 2.283618 19 O 5.574444 4.634574 4.958972 5.574345 1.400053 20 H 3.750341 3.443770 3.438916 4.494616 2.227140 21 H 4.494489 2.770164 2.347852 3.750492 3.330763 22 O 5.410829 5.316984 5.695736 6.286519 1.201731 23 O 6.286570 4.613185 4.679700 5.410748 3.418427 16 17 18 19 20 16 C 0.000000 17 C 1.393974 0.000000 18 C 2.317809 1.479504 0.000000 19 O 2.321751 2.321746 1.400036 0.000000 20 H 1.081663 2.216815 3.330775 3.312563 0.000000 21 H 2.216804 1.081667 2.227151 3.312556 2.686022 22 O 2.440348 3.493840 3.418420 2.275274 2.823972 23 O 3.493843 2.440350 1.201732 2.275266 4.474487 21 22 23 21 H 0.000000 22 O 4.474475 0.000000 23 O 2.823979 4.484751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.933920 0.701538 1.460979 2 6 0 1.310792 1.365554 0.297962 3 6 0 1.310897 -1.365571 0.298004 4 6 0 0.933997 -0.701536 1.461005 5 1 0 0.427940 1.241219 2.256957 6 1 0 1.158000 2.440234 0.232007 7 1 0 1.158139 -2.440258 0.232075 8 1 0 0.428094 -1.241250 2.257011 9 6 0 2.397400 -0.779103 -0.580073 10 1 0 2.323798 -1.175076 -1.598438 11 1 0 3.357014 -1.142146 -0.188941 12 6 0 2.397450 0.779125 -0.579956 13 1 0 2.324142 1.175238 -1.598287 14 1 0 3.356985 1.142042 -0.188516 15 6 0 -1.508568 -1.141810 -0.206658 16 6 0 -0.381804 -0.697007 -1.056049 17 6 0 -0.381779 0.696967 -1.056048 18 6 0 -1.508547 1.141808 -0.206669 19 8 0 -2.069654 0.000017 0.377773 20 1 0 -0.005463 -1.343047 -1.837711 21 1 0 -0.005436 1.342975 -1.837740 22 8 0 -1.936814 -2.242366 0.015914 23 8 0 -1.936753 2.242384 0.015888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240517 0.8477389 0.6467113 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3683148615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000686 0.000103 0.000215 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396770 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.61D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 6 0.000004054 0.000005010 0.000001581 2 6 0.000004933 0.000000352 -0.000001653 3 6 0.000000750 -0.000001073 -0.000001149 4 6 0.000006998 0.000001357 0.000001169 5 1 0.000005940 0.000006577 -0.000002467 6 1 0.000002170 -0.000001151 0.000000012 7 1 0.000002417 -0.000000300 -0.000000024 8 1 0.000005740 0.000006307 -0.000002393 9 6 0.000002642 -0.000004562 0.000001107 10 1 0.000001284 -0.000007633 0.000000732 11 1 0.000006384 -0.000007442 0.000001195 12 6 0.000004259 -0.000006212 0.000001109 13 1 -0.000000625 -0.000009383 0.000002000 14 1 0.000007583 -0.000007800 0.000001146 15 6 -0.000006217 0.000005335 -0.000001584 16 6 -0.000009224 -0.000001330 0.000000623 17 6 -0.000002823 -0.000001429 0.000000268 18 6 -0.000005398 0.000005603 -0.000002276 19 8 -0.000005207 0.000009286 0.000000809 20 1 -0.000005822 -0.000002807 0.000001196 21 1 -0.000007133 -0.000002758 0.000001008 22 8 -0.000006607 0.000007321 -0.000001369 23 8 -0.000006099 0.000006732 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009383 RMS 0.000004489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002481 RMS 0.000000428 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02082 0.00072 0.00226 0.00521 0.00673 Eigenvalues --- 0.00859 0.01003 0.01337 0.01486 0.01532 Eigenvalues --- 0.01636 0.01737 0.01918 0.01956 0.02403 Eigenvalues --- 0.02453 0.02707 0.02791 0.03133 0.03167 Eigenvalues --- 0.03703 0.03930 0.03999 0.04179 0.04181 Eigenvalues --- 0.04554 0.05187 0.05237 0.05894 0.06477 Eigenvalues --- 0.06860 0.09009 0.09466 0.10338 0.11210 Eigenvalues --- 0.11935 0.12158 0.14275 0.16250 0.19140 Eigenvalues --- 0.20230 0.23112 0.24034 0.24545 0.25480 Eigenvalues --- 0.27655 0.29889 0.31849 0.32714 0.32780 Eigenvalues --- 0.33059 0.33574 0.34982 0.35898 0.35937 Eigenvalues --- 0.36065 0.36141 0.37349 0.40435 0.41516 Eigenvalues --- 0.42590 0.83032 0.913091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D2 D11 1 0.53023 0.52024 -0.14701 0.14621 -0.14314 D95 D37 D5 D32 D13 1 0.13982 0.13514 0.13421 -0.13286 -0.12855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05429 -0.07601 0.00000 -0.02082 2 R2 -0.03704 0.07683 0.00000 0.00072 3 R3 -0.00023 0.00033 0.00000 0.00226 4 R4 0.00236 0.00029 0.00000 0.00521 5 R5 0.01277 -0.00934 0.00000 0.00673 6 R6 -0.44580 0.52024 0.00000 0.00859 7 R7 0.05434 -0.07615 0.00000 0.01003 8 R8 0.00235 0.00030 0.00000 0.01337 9 R9 0.01732 -0.00842 0.00000 0.01486 10 R10 -0.45122 0.53023 0.00000 0.01532 11 R11 -0.00023 0.00043 0.00000 0.01636 12 R12 -0.00405 0.00150 0.00000 0.01737 13 R13 -0.00179 0.00050 0.00000 0.01918 14 R14 0.00042 0.01026 0.00000 0.01956 15 R15 0.01795 0.02229 0.00000 0.02403 16 R16 0.00086 0.00413 0.00000 0.02453 17 R17 -0.00179 0.00044 0.00000 0.02707 18 R18 -0.06995 0.06122 0.00000 0.02791 19 R19 -0.04937 0.02730 0.00000 0.03133 20 R20 0.01279 -0.00104 0.00000 0.03167 21 R21 0.00015 -0.00386 0.00000 0.03703 22 R22 -0.00383 0.00021 0.00000 0.03930 23 R23 0.06744 -0.09046 0.00000 0.03999 24 R24 -0.00082 -0.00340 0.00000 0.04179 25 R25 0.01559 -0.00225 0.00000 0.04181 26 R26 0.00653 -0.00192 0.00000 0.04554 27 R27 -0.00175 -0.00286 0.00000 0.05187 28 R28 -0.00181 -0.00008 0.00000 0.05237 29 A1 -0.01425 0.02186 0.00000 0.05894 30 A2 0.00728 -0.00159 0.00000 0.06477 31 A3 0.01939 -0.01698 0.00000 0.06860 32 A4 -0.01579 0.01464 0.00000 0.09009 33 A5 -0.03213 0.03943 0.00000 0.09466 34 A6 0.03349 -0.05305 0.00000 0.10338 35 A7 -0.00812 0.00748 0.00000 0.11210 36 A8 0.05062 -0.02079 0.00000 0.11935 37 A9 0.04587 -0.06840 0.00000 0.12158 38 A10 -0.01643 0.01465 0.00000 0.14275 39 A11 -0.03345 0.03775 0.00000 0.16250 40 A12 0.03475 -0.05612 0.00000 0.19140 41 A13 -0.00577 0.00829 0.00000 0.20230 42 A14 0.04521 -0.01728 0.00000 0.23112 43 A15 0.04919 -0.06677 0.00000 0.24034 44 A16 -0.01422 0.02255 0.00000 0.24545 45 A17 0.01927 -0.01720 0.00000 0.25480 46 A18 0.00725 -0.00157 0.00000 0.27655 47 A19 -0.00559 0.00437 0.00000 0.29889 48 A20 0.00705 -0.01594 0.00000 0.31849 49 A21 -0.01214 0.01962 0.00000 0.32714 50 A22 0.00769 -0.00486 0.00000 0.32780 51 A23 -0.00333 0.00490 0.00000 0.33059 52 A24 0.00835 -0.01089 0.00000 0.33574 53 A25 -0.03851 0.05985 0.00000 0.34982 54 A26 -0.01173 0.01955 0.00000 0.35898 55 A27 -0.00966 -0.00162 0.00000 0.35937 56 A28 0.00576 -0.01669 0.00000 0.36065 57 A29 0.00134 0.00918 0.00000 0.36141 58 A30 0.00860 -0.01227 0.00000 0.37349 59 A31 0.00750 -0.00083 0.00000 0.40435 60 A32 -0.06818 0.08167 0.00000 0.41516 61 A33 -0.03709 0.04716 0.00000 0.42590 62 A34 0.01175 0.00169 0.00000 0.83032 63 A35 -0.01007 -0.00577 0.00000 0.91309 64 A36 -0.00170 0.00421 0.000001000.00000 65 A37 0.06868 -0.02568 0.000001000.00000 66 A38 0.01508 -0.01421 0.000001000.00000 67 A39 0.07163 -0.07157 0.000001000.00000 68 A40 0.06257 -0.04205 0.000001000.00000 69 A41 -0.01982 0.01122 0.000001000.00000 70 A42 -0.01554 0.00701 0.000001000.00000 71 A43 -0.01463 0.01958 0.000001000.00000 72 A44 -0.04373 0.02878 0.000001000.00000 73 A45 0.02055 -0.01322 0.000001000.00000 74 A46 0.05706 -0.04266 0.000001000.00000 75 A47 0.07100 -0.07149 0.000001000.00000 76 A48 -0.00668 0.01627 0.000001000.00000 77 A49 -0.04277 0.03182 0.000001000.00000 78 A50 -0.02224 0.01367 0.000001000.00000 79 A51 0.00584 -0.00286 0.000001000.00000 80 A52 -0.00674 -0.00064 0.000001000.00000 81 A53 0.00092 0.00363 0.000001000.00000 82 A54 0.01177 -0.01560 0.000001000.00000 83 A55 -0.00634 0.01727 0.000001000.00000 84 D1 0.03481 -0.00899 0.000001000.00000 85 D2 -0.10683 0.14621 0.000001000.00000 86 D3 -0.04088 0.04375 0.000001000.00000 87 D4 -0.02268 -0.02099 0.000001000.00000 88 D5 -0.16432 0.13421 0.000001000.00000 89 D6 -0.09836 0.03175 0.000001000.00000 90 D7 -0.00035 0.00232 0.000001000.00000 91 D8 -0.05534 -0.01409 0.000001000.00000 92 D9 0.05517 0.01655 0.000001000.00000 93 D10 0.00018 0.00014 0.000001000.00000 94 D11 0.10122 -0.14314 0.000001000.00000 95 D12 0.08662 -0.11753 0.000001000.00000 96 D13 0.09376 -0.12855 0.000001000.00000 97 D14 -0.03890 0.01005 0.000001000.00000 98 D15 -0.05349 0.03566 0.000001000.00000 99 D16 -0.04636 0.02463 0.000001000.00000 100 D17 0.04122 -0.04828 0.000001000.00000 101 D18 0.02663 -0.02267 0.000001000.00000 102 D19 0.03376 -0.03369 0.000001000.00000 103 D20 0.01112 -0.00619 0.000001000.00000 104 D21 0.03131 -0.00854 0.000001000.00000 105 D22 0.02432 -0.00921 0.000001000.00000 106 D23 0.00444 -0.00123 0.000001000.00000 107 D24 0.02464 -0.00358 0.000001000.00000 108 D25 0.01765 -0.00425 0.000001000.00000 109 D26 -0.00530 0.00900 0.000001000.00000 110 D27 0.01490 0.00665 0.000001000.00000 111 D28 0.00790 0.00598 0.000001000.00000 112 D29 -0.03358 0.00630 0.000001000.00000 113 D30 0.02336 0.02045 0.000001000.00000 114 D31 0.10654 -0.14701 0.000001000.00000 115 D32 0.16349 -0.13286 0.000001000.00000 116 D33 0.03626 -0.04416 0.000001000.00000 117 D34 0.09320 -0.03002 0.000001000.00000 118 D35 -0.08328 0.11047 0.000001000.00000 119 D36 -0.09342 0.12280 0.000001000.00000 120 D37 -0.10118 0.13514 0.000001000.00000 121 D38 0.05608 -0.04069 0.000001000.00000 122 D39 0.04593 -0.02836 0.000001000.00000 123 D40 0.03817 -0.01602 0.000001000.00000 124 D41 -0.02008 0.01264 0.000001000.00000 125 D42 -0.03023 0.02497 0.000001000.00000 126 D43 -0.03799 0.03731 0.000001000.00000 127 D44 -0.01723 0.01302 0.000001000.00000 128 D45 -0.00361 0.00694 0.000001000.00000 129 D46 -0.01892 0.00643 0.000001000.00000 130 D47 -0.01238 0.00821 0.000001000.00000 131 D48 0.00124 0.00212 0.000001000.00000 132 D49 -0.01408 0.00162 0.000001000.00000 133 D50 -0.00043 -0.00026 0.000001000.00000 134 D51 0.01319 -0.00635 0.000001000.00000 135 D52 -0.00213 -0.00686 0.000001000.00000 136 D53 -0.03834 0.06712 0.000001000.00000 137 D54 -0.02857 0.04786 0.000001000.00000 138 D55 -0.01579 0.03454 0.000001000.00000 139 D56 0.00017 0.00590 0.000001000.00000 140 D57 0.02091 -0.01407 0.000001000.00000 141 D58 0.00577 -0.01096 0.000001000.00000 142 D59 -0.01913 0.03052 0.000001000.00000 143 D60 0.00161 0.01055 0.000001000.00000 144 D61 -0.01353 0.01366 0.000001000.00000 145 D62 -0.00663 0.02084 0.000001000.00000 146 D63 0.01411 0.00088 0.000001000.00000 147 D64 -0.00103 0.00398 0.000001000.00000 148 D65 -0.02429 0.02475 0.000001000.00000 149 D66 0.02202 -0.03595 0.000001000.00000 150 D67 0.03220 -0.04751 0.000001000.00000 151 D68 0.00042 -0.00478 0.000001000.00000 152 D69 0.01059 -0.01634 0.000001000.00000 153 D70 0.01588 -0.01510 0.000001000.00000 154 D71 0.02605 -0.02666 0.000001000.00000 155 D72 0.16675 -0.06533 0.000001000.00000 156 D73 -0.04076 0.05929 0.000001000.00000 157 D74 0.05969 -0.01509 0.000001000.00000 158 D75 -0.13563 0.10096 0.000001000.00000 159 D76 0.02075 0.00842 0.000001000.00000 160 D77 0.18128 -0.11035 0.000001000.00000 161 D78 0.06163 -0.03256 0.000001000.00000 162 D79 -0.13369 0.08349 0.000001000.00000 163 D80 0.02269 -0.00905 0.000001000.00000 164 D81 0.18322 -0.12782 0.000001000.00000 165 D82 -0.03614 -0.03178 0.000001000.00000 166 D83 -0.03792 -0.01628 0.000001000.00000 167 D84 -0.09587 0.05976 0.000001000.00000 168 D85 -0.09374 0.04016 0.000001000.00000 169 D86 -0.00377 -0.00054 0.000001000.00000 170 D87 -0.07343 0.04618 0.000001000.00000 171 D88 0.08759 -0.09177 0.000001000.00000 172 D89 -0.11104 0.08686 0.000001000.00000 173 D90 0.04998 -0.05109 0.000001000.00000 174 D91 0.07318 -0.03229 0.000001000.00000 175 D92 0.00352 0.01443 0.000001000.00000 176 D93 0.16454 -0.12353 0.000001000.00000 177 D94 -0.09093 0.09311 0.000001000.00000 178 D95 -0.16059 0.13982 0.000001000.00000 179 D96 0.00043 0.00187 0.000001000.00000 180 D97 -0.06942 -0.00600 0.000001000.00000 181 D98 -0.06734 0.01095 0.000001000.00000 182 D99 -0.02671 -0.03259 0.000001000.00000 183 D100 -0.02464 -0.01563 0.000001000.00000 184 D101 -0.18204 0.10027 0.000001000.00000 185 D102 -0.17997 0.11722 0.000001000.00000 186 D103 0.03893 0.04108 0.000001000.00000 187 D104 0.03713 0.02600 0.000001000.00000 RFO step: Lambda0=7.482161592D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00000 0.00000 0.00001 0.00001 2.62908 R2 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R6 4.28645 0.00000 0.00000 0.00009 0.00009 4.28654 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R10 4.28667 0.00000 0.00000 -0.00013 -0.00013 4.28654 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R15 8.84304 0.00000 0.00000 0.00019 0.00019 8.84323 R16 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R17 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R18 6.30202 0.00000 0.00000 -0.00034 -0.00034 6.30168 R19 6.49861 0.00000 0.00000 -0.00037 -0.00037 6.49824 R20 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R21 2.64572 0.00000 0.00000 -0.00002 -0.00002 2.64570 R22 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R23 2.63423 0.00000 0.00000 0.00001 0.00001 2.63424 R24 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R25 2.79586 0.00000 0.00000 -0.00001 -0.00001 2.79585 R26 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R27 2.64568 0.00000 0.00000 0.00002 0.00002 2.64570 R28 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A2 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A5 2.08742 0.00000 0.00000 0.00002 0.00002 2.08744 A6 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A7 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A8 1.72161 0.00000 0.00000 0.00001 0.00001 1.72161 A9 1.64607 0.00000 0.00000 -0.00004 -0.00004 1.64603 A10 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A11 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08744 A12 1.72760 0.00000 0.00000 0.00002 0.00002 1.72762 A13 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A14 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A15 1.64596 0.00000 0.00000 0.00007 0.00007 1.64603 A16 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A19 1.92920 0.00000 0.00000 0.00002 0.00002 1.92922 A20 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A21 1.96825 0.00000 0.00000 0.00001 0.00001 1.96825 A22 1.84464 0.00000 0.00000 0.00001 0.00001 1.84465 A23 1.94084 0.00000 0.00000 -0.00001 -0.00001 1.94082 A24 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A25 1.39271 0.00000 0.00000 -0.00010 -0.00010 1.39262 A26 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A27 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A28 1.86739 0.00000 0.00000 0.00002 0.00002 1.86741 A29 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A30 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A31 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A32 1.26616 0.00000 0.00000 0.00011 0.00011 1.26627 A33 1.41538 0.00000 0.00000 0.00012 0.00012 1.41551 A34 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A35 2.28242 0.00000 0.00000 0.00000 0.00000 2.28241 A36 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A37 1.70823 0.00000 0.00000 -0.00002 -0.00002 1.70821 A38 1.86995 0.00000 0.00000 0.00003 0.00003 1.86998 A39 1.56650 0.00000 0.00000 0.00002 0.00002 1.56653 A40 2.64684 0.00000 0.00000 0.00004 0.00004 2.64688 A41 0.97469 0.00000 0.00000 0.00002 0.00002 0.97471 A42 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A43 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A44 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A45 1.87001 0.00000 0.00000 -0.00003 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D28 -1.11736 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D29 -2.96654 0.00000 0.00000 -0.00005 -0.00005 -2.96659 D30 -0.07858 0.00000 0.00000 -0.00004 -0.00004 -0.07862 D31 0.61772 0.00000 0.00000 0.00004 0.00004 0.61776 D32 -2.77751 0.00000 0.00000 0.00005 0.00005 -2.77746 D33 -1.13128 0.00000 0.00000 -0.00004 -0.00004 -1.13133 D34 1.75667 0.00000 0.00000 -0.00003 -0.00003 1.75664 D35 -2.76932 0.00000 0.00000 -0.00019 -0.00019 -2.76950 D36 1.51351 0.00000 0.00000 -0.00019 -0.00019 1.51332 D37 -0.58459 0.00000 0.00000 -0.00019 -0.00019 -0.58477 D38 0.80485 0.00000 0.00000 -0.00010 -0.00010 0.80475 D39 -1.19550 0.00000 0.00000 -0.00011 -0.00011 -1.19561 D40 2.98958 0.00000 0.00000 -0.00010 -0.00010 2.98948 D41 -0.97373 0.00000 0.00000 -0.00013 -0.00013 -0.97386 D42 -2.97408 0.00000 0.00000 -0.00014 -0.00014 -2.97422 D43 1.21100 0.00000 0.00000 -0.00013 -0.00013 1.21087 D44 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D45 0.98311 0.00000 0.00000 -0.00001 -0.00001 0.98309 D46 -3.05581 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D47 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D48 3.10072 0.00000 0.00000 -0.00001 -0.00001 3.10071 D49 -0.93820 0.00000 0.00000 -0.00001 -0.00001 -0.93821 D50 -3.06626 0.00000 0.00000 0.00000 0.00000 -3.06626 D51 -1.12690 0.00000 0.00000 0.00000 0.00000 -1.12690 D52 1.11737 0.00000 0.00000 0.00000 0.00000 1.11737 D53 0.30535 0.00000 0.00000 0.00000 0.00000 0.30535 D54 2.32002 0.00000 0.00000 -0.00001 -0.00001 2.32001 D55 -1.89483 0.00000 0.00000 -0.00002 -0.00002 -1.89484 D56 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D57 -2.17866 0.00000 0.00000 0.00025 0.00025 -2.17841 D58 2.07454 0.00000 0.00000 0.00025 0.00025 2.07478 D59 2.17817 0.00000 0.00000 0.00024 0.00024 2.17841 D60 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D61 -2.03025 0.00000 0.00000 0.00026 0.00026 -2.02999 D62 -2.07503 0.00000 0.00000 0.00024 0.00024 -2.07478 D63 2.02973 0.00000 0.00000 0.00027 0.00027 2.02999 D64 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D65 1.19645 0.00000 0.00000 -0.00009 -0.00009 1.19636 D66 -1.16377 0.00000 0.00000 0.00001 0.00001 -1.16376 D67 -1.45403 0.00000 0.00000 0.00000 0.00000 -1.45403 D68 1.03644 0.00000 0.00000 -0.00001 -0.00001 1.03643 D69 0.74618 0.00000 0.00000 -0.00002 -0.00002 0.74616 D70 3.10478 0.00000 0.00000 0.00000 0.00000 3.10477 D71 2.81451 0.00000 0.00000 -0.00001 -0.00001 2.81450 D72 0.76216 0.00000 0.00000 0.00001 0.00001 0.76217 D73 1.81819 0.00000 0.00000 -0.00001 -0.00001 1.81817 D74 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D75 0.75933 0.00000 0.00000 -0.00002 -0.00002 0.75931 D76 -0.09667 0.00000 0.00000 -0.00002 -0.00002 -0.09669 D77 -2.79978 0.00000 0.00000 0.00002 0.00002 -2.79976 D78 -1.29536 0.00000 0.00000 0.00001 0.00001 -1.29535 D79 -2.37366 0.00000 0.00000 -0.00001 -0.00001 -2.37367 D80 3.05353 0.00000 0.00000 -0.00001 -0.00001 3.05352 D81 0.35041 0.00000 0.00000 0.00003 0.00003 0.35044 D82 0.15977 0.00000 0.00000 0.00001 0.00001 0.15978 D83 -2.98949 0.00000 0.00000 0.00000 0.00000 -2.98948 D84 0.35277 0.00000 0.00000 0.00003 0.00003 0.35281 D85 -2.77916 0.00000 0.00000 0.00004 0.00004 -2.77912 D86 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D87 -1.82096 0.00000 0.00000 0.00002 0.00002 -1.82093 D88 1.79681 0.00000 0.00000 0.00001 0.00001 1.79682 D89 -2.69343 0.00000 0.00000 -0.00002 -0.00002 -2.69345 D90 0.92434 0.00000 0.00000 -0.00004 -0.00004 0.92431 D91 1.82091 0.00000 0.00000 0.00002 0.00002 1.82093 D92 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D93 -2.66543 0.00000 0.00000 0.00000 0.00000 -2.66543 D94 -1.79680 0.00000 0.00000 -0.00002 -0.00002 -1.79682 D95 2.66545 0.00000 0.00000 -0.00002 -0.00002 2.66543 D96 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D97 -1.83765 0.00000 0.00000 0.00002 0.00002 -1.83764 D98 1.29532 0.00000 0.00000 0.00003 0.00003 1.29535 D99 0.09669 0.00000 0.00000 -0.00001 -0.00001 0.09669 D100 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D101 2.79975 0.00000 0.00000 0.00001 0.00001 2.79976 D102 -0.35046 0.00000 0.00000 0.00002 0.00002 -0.35044 D103 -0.15978 0.00000 0.00000 0.00000 0.00000 -0.15978 D104 2.98950 0.00000 0.00000 -0.00001 -0.00001 2.98948 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-9.922911D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 1.3396 1.513 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 1.4672 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 1.0876 1.0862 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 1.5109 1.5554 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2683 7.1525 1.5594 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 1.3396 1.513 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 1.5109 1.5554 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2684 7.4852 1.5595 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0867 1.0876 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 1.0994 1.0967 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 1.0994 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 1.5601 1.5568 -DE/DX = 0.0 ! ! R15 R(10,22) 4.6795 5.7827 4.763 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0951 1.0994 1.0967 -DE/DX = 0.0 ! ! R17 R(12,14) 1.098 1.0994 1.0942 -DE/DX = 0.0 ! ! R18 R(13,16) 3.3349 5.7005 3.3111 -DE/DX = 0.0 ! ! R19 R(13,20) 3.4389 5.733 3.4347 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4795 1.4915 1.5209 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4001 1.3939 1.3902 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2017 1.1977 1.1975 -DE/DX = 0.0 ! ! R23 R(16,17) 1.394 1.3357 1.5394 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4795 1.4916 1.521 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R27 R(18,19) 1.4 1.3939 1.3901 -DE/DX = 0.0 ! ! R28 R(18,23) 1.2017 1.1977 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5081 121.3321 114.5068 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0945 120.345 121.4065 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7786 118.3229 124.0866 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.9666 120.3428 112.6509 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6004 123.1822 108.1099 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9859 110.6837 108.2674 -DE/DX = 0.0 ! ! A7 A(6,2,12) 116.6238 116.475 111.5004 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.6408 82.7012 109.6862 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.3131 75.9227 106.3804 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9666 120.3429 112.6582 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6038 123.1821 108.1193 -DE/DX = 0.0 ! ! A12 A(4,3,16) 98.9843 97.5029 108.2549 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.6237 116.475 111.5032 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.6415 110.0329 109.682 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.3064 62.1233 106.3766 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5088 121.3321 114.505 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7789 118.3229 124.0862 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.0932 120.345 121.4087 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.535 108.2888 109.4985 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.9958 108.2875 109.0221 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.7722 115.4857 109.4845 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6903 104.597 106.9631 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.2017 109.8028 110.9655 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.304 109.8051 110.8538 -DE/DX = 0.0 ! ! A25 A(9,10,22) 79.7966 135.1771 73.192 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.7731 115.4857 109.4837 -DE/DX = 0.0 ! ! A27 A(2,12,13) 110.5368 108.287 109.5064 -DE/DX = 0.0 ! ! A28 A(2,12,14) 106.9937 108.2894 109.0172 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.2008 109.8044 110.9659 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.3037 109.8035 110.8525 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6909 104.597 106.9619 -DE/DX = 0.0 ! ! A32 A(12,13,16) 72.5456 147.9963 60.7422 -DE/DX = 0.0 ! ! A33 A(12,13,20) 81.0955 150.6788 76.0331 -DE/DX = 0.0 ! ! A34 A(16,15,19) 107.438 107.5455 109.8346 -DE/DX = 0.0 ! ! A35 A(16,15,22) 130.7728 129.7474 128.6346 -DE/DX = 0.0 ! ! A36 A(19,15,22) 121.7875 122.7071 121.5303 -DE/DX = 0.0 ! ! A37 A(3,16,15) 97.8741 67.0309 112.4449 -DE/DX = 0.0 ! ! A38 A(3,16,17) 107.1404 110.3798 109.772 -DE/DX = 0.0 ! ! A39 A(3,16,20) 89.7539 90.2786 109.2832 -DE/DX = 0.0 ! ! A40 A(13,16,15) 151.653 89.7633 158.0696 -DE/DX = 0.0 ! ! A41 A(13,16,17) 55.8455 94.3845 54.1086 -DE/DX = 0.0 ! ! A42 A(15,16,17) 107.4971 108.1385 104.4314 -DE/DX = 0.0 ! ! A43 A(15,16,20) 120.0192 122.0498 107.9331 -DE/DX = 0.0 ! ! A44 A(17,16,20) 126.6739 129.8117 112.946 -DE/DX = 0.0 ! ! A45 A(2,17,16) 107.1436 80.5445 109.7701 -DE/DX = 0.0 ! ! A46 A(2,17,18) 97.8723 81.2117 112.4554 -DE/DX = 0.0 ! ! A47 A(2,17,21) 89.7552 105.6631 109.2838 -DE/DX = 0.0 ! ! A48 A(16,17,18) 107.497 108.1382 104.4308 -DE/DX = 0.0 ! ! A49 A(16,17,21) 126.6725 129.8117 112.9447 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.0193 122.05 107.926 -DE/DX = 0.0 ! ! A51 A(17,18,19) 107.4381 107.5459 109.8334 -DE/DX = 0.0 ! ! A52 A(17,18,23) 130.7721 129.7459 128.6284 -DE/DX = 0.0 ! ! A53 A(19,18,23) 121.788 122.7082 121.5377 -DE/DX = 0.0 ! ! A54 A(15,19,18) 109.284 108.6319 111.4518 -DE/DX = 0.0 ! ! A55 A(10,22,15) 53.3287 94.841 52.8856 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.9753 179.9981 178.6611 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -35.3957 0.0043 -57.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 64.8228 86.349 57.185 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 4.5069 -0.0012 -1.4631 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 159.1359 -179.995 122.2004 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.6456 -93.6503 -122.9391 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0022 0.0111 0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.5166 -179.9917 179.8689 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.5133 -179.9895 -179.8687 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0011 0.0076 -0.0032 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) 33.5139 -0.0286 54.6554 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 158.6904 123.5321 176.5251 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -86.6973 -123.59 -66.7657 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -171.279 179.9774 179.0104 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -46.1025 -56.4619 -59.1199 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 68.5097 56.416 57.5893 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) -69.3708 -105.759 -61.4404 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) 55.8057 17.8018 60.4292 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) 170.4179 130.6796 177.1384 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -56.3261 -74.027 -54.3401 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 54.7913 36.1606 61.4516 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) 175.0872 157.1129 -178.7175 -DE/DX = 0.0 ! ! D23 D(6,2,17,16) -177.6569 166.2352 -177.6267 -DE/DX = 0.0 ! ! D24 D(6,2,17,18) -66.5394 -83.5772 -61.835 -DE/DX = 0.0 ! ! D25 D(6,2,17,21) 53.7565 37.3751 57.9958 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) 64.5666 46.5336 61.6498 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 175.6841 156.7212 177.4415 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) -64.02 -82.3265 -62.7276 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -169.9702 179.9953 -178.6583 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -4.5026 -0.0019 1.4723 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 35.3927 0.0009 57.663 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) -159.1397 -179.9962 -122.2064 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -64.8178 -61.4855 -57.1915 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) 100.6498 118.5174 122.9391 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -158.6702 -123.5854 -176.4954 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 86.718 123.5367 66.7956 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) -33.4945 -0.0254 -54.6307 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 46.1148 56.4201 59.1319 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -68.497 -56.4579 -57.5771 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 171.2905 179.9801 -179.0034 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) -55.7907 -43.3384 -60.4114 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) -170.4024 -156.2163 -177.1204 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) 69.3851 80.2217 61.4533 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -54.7895 -64.4661 -61.416 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) 56.3279 37.2608 54.3714 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) -175.0852 170.4834 178.7513 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 66.541 61.7174 61.8689 -DE/DX = 0.0 ! ! D48 D(7,3,16,17) 177.6584 163.4443 177.6563 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -53.7547 -63.3331 -57.9638 -DE/DX = 0.0 ! ! D50 D(9,3,16,15) -175.6839 171.8347 -177.4089 -DE/DX = 0.0 ! ! D51 D(9,3,16,17) -64.5665 -86.4384 -61.6215 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) 64.0204 46.7842 62.7585 -DE/DX = 0.0 ! ! D53 D(3,9,10,22) 17.4953 62.5651 9.4402 -DE/DX = 0.0 ! ! D54 D(11,9,10,22) 132.9272 177.8787 127.4419 -DE/DX = 0.0 ! ! D55 D(12,9,10,22) -108.5655 -64.3526 -111.5311 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) -0.0128 0.0371 -0.0173 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -124.8278 -122.7218 -121.0065 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 118.8623 122.7985 120.2901 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 124.7998 122.7972 120.9624 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0151 0.0382 -0.0269 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.325 -114.4414 -118.7303 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -118.8903 -122.7231 -120.332 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.2948 114.518 118.6787 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0151 0.0383 -0.0247 -DE/DX = 0.0 ! ! D65 D(9,10,22,15) 68.5514 66.8276 65.4831 -DE/DX = 0.0 ! ! D66 D(2,12,13,16) -66.6789 -73.6561 -61.293 -DE/DX = 0.0 ! ! D67 D(2,12,13,20) -83.3098 -94.3887 -72.7019 -DE/DX = 0.0 ! ! D68 D(9,12,13,16) 59.3838 53.2614 59.6828 -DE/DX = 0.0 ! ! D69 D(9,12,13,20) 42.7529 32.5289 48.274 -DE/DX = 0.0 ! ! D70 D(14,12,13,16) 177.8905 171.0289 -179.2924 -DE/DX = 0.0 ! ! D71 D(14,12,13,20) 161.2596 150.2964 169.2988 -DE/DX = 0.0 ! ! D72 D(12,13,16,15) 43.6684 9.114 82.6384 -DE/DX = 0.0 ! ! D73 D(12,13,16,17) 104.1744 117.2886 95.8111 -DE/DX = 0.0 ! ! D74 D(19,15,16,3) 105.2886 105.0066 119.7852 -DE/DX = 0.0 ! ! D75 D(19,15,16,13) 43.5066 94.523 11.8126 -DE/DX = 0.0 ! ! D76 D(19,15,16,17) -5.5387 -0.0136 0.8229 -DE/DX = 0.0 ! ! D77 D(19,15,16,20) -160.4159 179.9885 -119.6018 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) -74.2186 -74.9689 -59.9793 -DE/DX = 0.0 ! ! D79 D(22,15,16,13) -136.0006 -85.4525 -167.9518 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 174.9541 -179.9891 -178.9415 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 20.0769 0.013 60.6338 -DE/DX = 0.0 ! ! D82 D(16,15,19,18) 9.154 0.0135 -1.3805 -DE/DX = 0.0 ! ! D83 D(22,15,19,18) -171.285 179.9911 178.4036 -DE/DX = 0.0 ! ! D84 D(16,15,22,10) 20.2125 72.5718 3.2523 -DE/DX = 0.0 ! ! D85 D(19,15,22,10) -159.2344 -107.4004 -176.4878 -DE/DX = 0.0 ! ! D86 D(3,16,17,2) -0.0016 5.8861 -0.0194 -DE/DX = 0.0 ! ! D87 D(3,16,17,18) -104.3331 -71.549 -120.7902 -DE/DX = 0.0 ! ! D88 D(3,16,17,21) 102.9498 108.4478 122.2055 -DE/DX = 0.0 ! ! D89 D(13,16,17,18) -154.322 -91.1814 -174.9886 -DE/DX = 0.0 ! ! D90 D(13,16,17,21) 52.9609 88.8154 68.0071 -DE/DX = 0.0 ! ! D91 D(15,16,17,2) 104.3306 77.4431 120.7402 -DE/DX = 0.0 ! ! D92 D(15,16,17,18) -0.0009 0.008 -0.0305 -DE/DX = 0.0 ! ! D93 D(15,16,17,21) -152.718 -179.9952 -117.0348 -DE/DX = 0.0 ! ! D94 D(20,16,17,2) -102.9492 -102.5592 -122.2459 -DE/DX = 0.0 ! ! D95 D(20,16,17,18) 152.7192 -179.9943 116.9834 -DE/DX = 0.0 ! ! D96 D(20,16,17,21) 0.0021 0.0025 -0.0209 -DE/DX = 0.0 ! ! D97 D(2,17,18,19) -105.2898 -76.9634 -119.7353 -DE/DX = 0.0 ! ! D98 D(2,17,18,23) 74.2162 103.0312 60.0287 -DE/DX = 0.0 ! ! D99 D(16,17,18,19) 5.5402 0.0001 -0.7703 -DE/DX = 0.0 ! ! D100 D(16,17,18,23) -174.9538 179.9947 178.9938 -DE/DX = 0.0 ! ! D101 D(21,17,18,19) 160.4141 -179.997 119.6491 -DE/DX = 0.0 ! ! D102 D(21,17,18,23) -20.0799 -0.0024 -60.5868 -DE/DX = 0.0 ! ! D103 D(17,18,19,15) -9.1545 -0.0088 1.3594 -DE/DX = 0.0 ! ! D104 D(23,18,19,15) 171.2856 179.9961 -178.4243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297059 4.008316 -0.961427 2 6 0 -0.261376 3.280466 -1.538622 3 6 0 -0.101667 3.892380 1.118275 4 6 0 -1.214997 4.322697 0.403509 5 1 0 -2.242920 4.119000 -1.484828 6 1 0 -0.388890 2.891196 -2.546015 7 1 0 -0.103522 3.984641 2.201842 8 1 0 -2.097720 4.675252 0.930158 9 6 0 1.253748 3.856472 0.442246 10 1 0 1.926641 3.170019 0.966912 11 1 0 1.697190 4.854149 0.559043 12 6 0 1.162608 3.507522 -1.073671 13 1 0 1.789385 2.643849 -1.319631 14 1 0 1.563342 4.342741 -1.663132 15 6 0 -1.800111 1.609566 1.515996 16 6 0 -0.427173 1.652594 0.966359 17 6 0 -0.508648 1.340340 -0.389747 18 6 0 -1.933589 1.098007 -0.705581 19 8 0 -2.674920 1.397887 0.443593 20 1 0 0.421517 1.489835 1.616920 21 1 0 0.264531 0.888123 -0.996126 22 8 0 -2.198274 1.730385 2.643395 23 8 0 -2.460391 0.725755 -1.719518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391244 0.000000 3 C 2.401575 2.731125 0.000000 4 C 1.403075 2.401564 1.391247 0.000000 5 H 1.086670 2.152336 3.378234 2.159614 0.000000 6 H 2.140945 1.087489 3.809447 3.381026 2.463949 7 H 3.381030 3.809442 1.087489 2.140948 4.264576 8 H 2.159619 3.378233 2.152325 1.086671 2.482469 9 C 2.915471 2.559535 1.515075 2.512681 4.001152 10 H 3.848828 3.328260 2.158413 3.393520 4.929182 11 H 3.463061 3.273020 2.115095 2.964366 4.499147 12 C 2.512639 1.515079 2.559518 2.915403 3.484333 13 H 3.393555 2.158439 3.328407 3.848903 4.296841 14 H 2.964139 2.115070 3.272812 3.462740 3.816999 15 C 3.484923 3.806613 2.873001 2.990161 3.936786 16 C 3.165831 2.992054 2.268407 2.840231 3.922807 17 C 2.840160 2.268292 2.992101 3.165854 3.453673 18 C 2.990072 2.872871 3.806692 3.484979 3.135173 19 O 3.269086 3.646708 3.646823 3.269173 3.363018 20 H 3.993010 3.691903 2.508902 3.489362 4.861335 21 H 3.489323 2.508822 3.691931 3.993029 4.118824 22 O 4.358429 4.862467 3.375792 3.564268 4.769665 23 O 3.564163 3.375640 4.862526 4.358468 3.408297 6 7 8 9 10 6 H 0.000000 7 H 4.880492 0.000000 8 H 4.264590 2.463929 0.000000 9 C 3.543970 2.225935 3.484364 0.000000 10 H 4.216644 2.512016 4.296808 1.095116 0.000000 11 H 4.224489 2.587933 3.817208 1.098018 1.747942 12 C 2.225939 3.543968 4.001082 1.558229 2.204911 13 H 2.511987 4.216823 4.929273 2.204898 2.350314 14 H 2.587987 4.224298 4.498787 2.182870 2.902481 15 C 4.487098 2.998296 3.135317 3.940505 4.077399 16 C 3.724563 2.658874 3.453766 2.820863 2.800539 17 C 2.658757 3.724619 3.922873 3.182636 3.334498 18 C 2.998136 4.487193 3.936910 4.368724 4.689546 19 O 4.048909 4.049052 3.363187 4.634552 4.958697 20 H 4.466609 2.615694 4.118869 2.770097 2.347535 21 H 2.615610 4.466642 4.861393 3.443626 3.438485 22 O 5.617056 3.108798 3.408451 4.613215 4.679536 23 O 3.108593 5.617137 4.769784 5.316902 5.695382 11 12 13 14 15 11 H 0.000000 12 C 2.182874 0.000000 13 H 2.902301 1.095115 0.000000 14 H 2.284188 1.098017 1.747948 0.000000 15 C 4.865614 4.368789 4.689883 5.374934 0.000000 16 C 3.863778 3.182748 3.334886 4.255967 1.479496 17 C 4.255911 2.820909 2.800853 3.863814 2.317804 18 C 5.374983 3.940519 4.077649 4.865565 2.283618 19 O 5.574444 4.634574 4.958972 5.574345 1.400053 20 H 3.750341 3.443770 3.438916 4.494616 2.227140 21 H 4.494489 2.770164 2.347852 3.750492 3.330763 22 O 5.410829 5.316984 5.695736 6.286519 1.201731 23 O 6.286570 4.613185 4.679700 5.410748 3.418427 16 17 18 19 20 16 C 0.000000 17 C 1.393974 0.000000 18 C 2.317809 1.479504 0.000000 19 O 2.321751 2.321746 1.400036 0.000000 20 H 1.081663 2.216815 3.330775 3.312563 0.000000 21 H 2.216804 1.081667 2.227151 3.312556 2.686022 22 O 2.440348 3.493840 3.418420 2.275274 2.823972 23 O 3.493843 2.440350 1.201732 2.275266 4.474487 21 22 23 21 H 0.000000 22 O 4.474475 0.000000 23 O 2.823979 4.484751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.933920 0.701538 1.460979 2 6 0 1.310792 1.365554 0.297962 3 6 0 1.310897 -1.365571 0.298004 4 6 0 0.933997 -0.701536 1.461005 5 1 0 0.427940 1.241219 2.256957 6 1 0 1.158000 2.440234 0.232007 7 1 0 1.158139 -2.440258 0.232075 8 1 0 0.428094 -1.241250 2.257011 9 6 0 2.397400 -0.779103 -0.580073 10 1 0 2.323798 -1.175076 -1.598438 11 1 0 3.357014 -1.142146 -0.188941 12 6 0 2.397450 0.779125 -0.579956 13 1 0 2.324142 1.175238 -1.598287 14 1 0 3.356985 1.142042 -0.188516 15 6 0 -1.508568 -1.141810 -0.206658 16 6 0 -0.381804 -0.697007 -1.056049 17 6 0 -0.381779 0.696967 -1.056048 18 6 0 -1.508547 1.141808 -0.206669 19 8 0 -2.069654 0.000017 0.377773 20 1 0 -0.005463 -1.343047 -1.837711 21 1 0 -0.005436 1.342975 -1.837740 22 8 0 -1.936814 -2.242366 0.015914 23 8 0 -1.936753 2.242384 0.015888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240517 0.8477389 0.6467113 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15945 1.18249 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51623 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71426 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52136 2.57991 2.58157 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08487 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09580 4.10947 4.17762 4.30264 Alpha virt. eigenvalues -- 4.34170 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896003 0.546446 -0.042799 0.512283 0.372197 -0.038226 2 C 0.546446 4.989223 -0.021651 -0.042803 -0.047015 0.364728 3 C -0.042799 -0.021651 4.989185 0.546466 0.005500 0.000227 4 C 0.512283 -0.042803 0.546466 4.895965 -0.045387 0.006671 5 H 0.372197 -0.047015 0.005500 -0.045387 0.557645 -0.006575 6 H -0.038226 0.364728 0.000227 0.006671 -0.006575 0.559470 7 H 0.006671 0.000227 0.364728 -0.038225 -0.000121 -0.000004 8 H -0.045389 0.005500 -0.047015 0.372196 -0.006169 -0.000121 9 C -0.028370 -0.031951 0.372818 -0.031221 -0.000087 0.004711 10 H 0.000743 0.001399 -0.033837 0.003594 0.000012 -0.000143 11 H 0.001667 0.001683 -0.035597 -0.005804 -0.000002 -0.000094 12 C -0.031223 0.372819 -0.031957 -0.028366 0.005056 -0.045640 13 H 0.003595 -0.033832 0.001402 0.000743 -0.000151 -0.001302 14 H -0.005808 -0.035602 0.001681 0.001669 -0.000088 -0.000718 15 C -0.000913 0.000234 -0.005498 -0.002569 -0.000066 -0.000021 16 C -0.030023 -0.018696 0.100669 -0.003735 -0.000076 0.001416 17 C -0.003741 0.100673 -0.018695 -0.030020 0.000664 -0.013644 18 C -0.002570 -0.005500 0.000234 -0.000912 0.001552 -0.000207 19 O 0.003593 -0.002028 -0.002027 0.003590 -0.000306 0.000070 20 H 0.000618 0.000943 -0.009883 0.000292 0.000007 -0.000042 21 H 0.000292 -0.009886 0.000943 0.000618 -0.000073 -0.000242 22 O 0.000144 0.000023 -0.002597 -0.002276 0.000002 0.000000 23 O -0.002277 -0.002597 0.000023 0.000144 0.000300 0.002778 7 8 9 10 11 12 1 C 0.006671 -0.045389 -0.028370 0.000743 0.001667 -0.031223 2 C 0.000227 0.005500 -0.031951 0.001399 0.001683 0.372819 3 C 0.364728 -0.047015 0.372818 -0.033837 -0.035597 -0.031957 4 C -0.038225 0.372196 -0.031221 0.003594 -0.005804 -0.028366 5 H -0.000121 -0.006169 -0.000087 0.000012 -0.000002 0.005056 6 H -0.000004 -0.000121 0.004711 -0.000143 -0.000094 -0.045640 7 H 0.559472 -0.006575 -0.045642 -0.001300 -0.000719 0.004711 8 H -0.006575 0.557652 0.005056 -0.000151 -0.000088 -0.000087 9 C -0.045642 0.005056 5.061512 0.364447 0.375137 0.327555 10 H -0.001300 -0.000151 0.364447 0.587035 -0.037925 -0.029468 11 H -0.000719 -0.000088 0.375137 -0.037925 0.570711 -0.032128 12 C 0.004711 -0.000087 0.327555 -0.029468 -0.032128 5.061504 13 H -0.000143 0.000012 -0.029469 -0.009550 0.004232 0.364449 14 H -0.000094 -0.000002 -0.032128 0.004234 -0.011444 0.375140 15 C -0.000207 0.001552 0.000742 0.000256 -0.000028 0.000133 16 C -0.013640 0.000664 -0.012748 -0.005209 0.002101 -0.010361 17 C 0.001416 -0.000076 -0.010362 0.001200 0.000187 -0.012749 18 C -0.000021 -0.000066 0.000133 -0.000019 0.000002 0.000742 19 O 0.000070 -0.000306 -0.000007 0.000000 0.000000 -0.000007 20 H -0.000242 -0.000073 -0.003141 0.004558 0.000061 -0.000388 21 H -0.000042 0.000007 -0.000388 -0.000243 0.000014 -0.003139 22 O 0.002776 0.000300 0.000089 0.000004 -0.000001 0.000000 23 O 0.000000 0.000002 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C 0.003595 -0.005808 -0.000913 -0.030023 -0.003741 -0.002570 2 C -0.033832 -0.035602 0.000234 -0.018696 0.100673 -0.005500 3 C 0.001402 0.001681 -0.005498 0.100669 -0.018695 0.000234 4 C 0.000743 0.001669 -0.002569 -0.003735 -0.030020 -0.000912 5 H -0.000151 -0.000088 -0.000066 -0.000076 0.000664 0.001552 6 H -0.001302 -0.000718 -0.000021 0.001416 -0.013644 -0.000207 7 H -0.000143 -0.000094 -0.000207 -0.013640 0.001416 -0.000021 8 H 0.000012 -0.000002 0.001552 0.000664 -0.000076 -0.000066 9 C -0.029469 -0.032128 0.000742 -0.012748 -0.010362 0.000133 10 H -0.009550 0.004234 0.000256 -0.005209 0.001200 -0.000019 11 H 0.004232 -0.011444 -0.000028 0.002101 0.000187 0.000002 12 C 0.364449 0.375140 0.000133 -0.010361 -0.012749 0.000742 13 H 0.587025 -0.037923 -0.000019 0.001199 -0.005205 0.000255 14 H -0.037923 0.570712 0.000002 0.000187 0.002101 -0.000028 15 C -0.000019 0.000002 4.305761 0.325404 -0.030439 -0.025547 16 C 0.001199 0.000187 0.325404 5.397100 0.368481 -0.030438 17 C -0.005205 0.002101 -0.030439 0.368481 5.397115 0.325394 18 C 0.000255 -0.000028 -0.025547 -0.030438 0.325394 4.305758 19 O 0.000000 0.000000 0.215542 -0.099415 -0.099415 0.215548 20 H -0.000242 0.000014 -0.026620 0.356128 -0.030382 0.003712 21 H 0.004557 0.000061 0.003712 -0.030381 0.356128 -0.026620 22 O 0.000000 0.000000 0.610139 -0.074188 0.003664 0.000059 23 O 0.000004 -0.000001 0.000059 0.003664 -0.074189 0.610135 19 20 21 22 23 1 C 0.003593 0.000618 0.000292 0.000144 -0.002277 2 C -0.002028 0.000943 -0.009886 0.000023 -0.002597 3 C -0.002027 -0.009883 0.000943 -0.002597 0.000023 4 C 0.003590 0.000292 0.000618 -0.002276 0.000144 5 H -0.000306 0.000007 -0.000073 0.000002 0.000300 6 H 0.000070 -0.000042 -0.000242 0.000000 0.002778 7 H 0.000070 -0.000242 -0.000042 0.002776 0.000000 8 H -0.000306 -0.000073 0.000007 0.000300 0.000002 9 C -0.000007 -0.003141 -0.000388 0.000089 0.000000 10 H 0.000000 0.004558 -0.000243 0.000004 0.000000 11 H 0.000000 0.000061 0.000014 -0.000001 0.000000 12 C -0.000007 -0.000388 -0.003139 0.000000 0.000089 13 H 0.000000 -0.000242 0.004557 0.000000 0.000004 14 H 0.000000 0.000014 0.000061 0.000000 -0.000001 15 C 0.215542 -0.026620 0.003712 0.610139 0.000059 16 C -0.099415 0.356128 -0.030381 -0.074188 0.003664 17 C -0.099415 -0.030382 0.356128 0.003664 -0.074189 18 C 0.215548 0.003712 -0.026620 0.000059 0.610135 19 O 8.360692 0.002655 0.002655 -0.065070 -0.065070 20 H 0.002655 0.527679 -0.002602 0.000418 -0.000034 21 H 0.002655 -0.002602 0.527679 -0.000034 0.000418 22 O -0.065070 0.000418 -0.000034 7.984606 -0.000027 23 O -0.065070 -0.000034 0.000418 -0.000027 7.984616 Mulliken charges: 1 1 C -0.112914 2 C -0.132335 3 C -0.132319 4 C -0.112912 5 H 0.163182 6 H 0.166906 7 H 0.166902 8 H 0.163177 9 C -0.286686 10 H 0.150363 11 H 0.168035 12 C -0.286686 13 H 0.150363 14 H 0.168037 15 C 0.628390 16 C -0.228101 17 C -0.228107 18 C 0.628402 19 O -0.470765 20 H 0.176566 21 H 0.176568 22 O -0.458031 23 O -0.458036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050269 2 C 0.034571 3 C 0.034583 4 C 0.050265 9 C 0.031712 12 C 0.031715 15 C 0.628390 16 C -0.051535 17 C -0.051539 18 C 0.628402 19 O -0.470765 22 O -0.458031 23 O -0.458036 APT charges: 1 1 C -0.096313 2 C 0.114568 3 C 0.114595 4 C -0.096311 5 H 0.048045 6 H 0.003854 7 H 0.003845 8 H 0.048039 9 C 0.074757 10 H -0.020084 11 H -0.024407 12 C 0.074769 13 H -0.020089 14 H -0.024412 15 C 1.079646 16 C -0.140925 17 C -0.140861 18 C 1.079626 19 O -0.752021 20 H 0.043499 21 H 0.043496 22 O -0.706663 23 O -0.706652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048269 2 C 0.118422 3 C 0.118440 4 C -0.048271 9 C 0.030266 12 C 0.030268 15 C 1.079646 16 C -0.097426 17 C -0.097365 18 C 1.079626 19 O -0.752021 22 O -0.706663 23 O -0.706652 Electronic spatial extent (au): = 1919.9166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= -0.0001 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1742 YY= -82.0841 ZZ= -69.1610 XY= -0.0003 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7011 YY= -4.6110 ZZ= 8.3121 XY= -0.0003 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7878 YYY= -0.0010 ZZZ= 1.7516 XYY= 27.6194 XXY= 0.0002 XXZ= -9.5774 XZZ= -7.9238 YZZ= 0.0000 YYZ= -1.0037 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7380 YYYY= -846.9423 ZZZZ= -371.7387 XXXY= -0.0031 XXXZ= 3.5576 YYYX= -0.0014 YYYZ= -0.0003 ZZZX= -14.3656 ZZZY= -0.0013 XXYY= -393.4705 XXZZ= -282.7931 YYZZ= -183.2093 XXYZ= 0.0006 YYXZ= -1.2254 ZZXY= 0.0003 N-N= 8.133683148615D+02 E-N=-3.054107690906D+03 KE= 6.071004903458D+02 Exact polarizability: 116.716 0.000 120.937 1.897 0.000 93.072 Approx polarizability: 182.087 0.001 232.692 16.760 0.002 170.736 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -447.0280 -14.2619 -0.0004 0.0005 0.0005 4.5194 Low frequencies --- 11.2870 59.6502 118.3544 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2479198 23.7354290 7.2773835 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0274 59.6366 118.3328 Red. masses -- 7.5737 4.5306 6.0168 Frc consts -- 0.8917 0.0095 0.0496 IR Inten -- 1.4411 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 2 6 0.28 0.09 0.24 0.05 0.02 -0.15 -0.18 0.02 -0.08 3 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 4 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 5 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 6 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 7 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 8 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 9 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 10 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 11 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 12 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 13 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 14 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 19 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 21 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1270 164.5543 175.4821 Red. masses -- 6.9821 4.9133 15.1603 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0318 0.0021 2.3969 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 0.13 0.12 -0.01 0.00 0.00 3 6 0.14 0.00 0.05 -0.23 0.13 -0.12 -0.01 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.16 0.11 0.13 0.05 -0.07 0.00 -0.02 6 1 0.15 0.01 0.08 0.25 0.14 0.09 0.01 0.01 0.01 7 1 0.15 -0.01 0.08 -0.25 0.14 -0.09 0.01 -0.01 0.01 8 1 0.36 0.00 0.15 -0.11 0.13 -0.05 -0.07 0.00 -0.02 9 6 0.04 0.00 -0.06 -0.14 0.05 -0.08 0.00 0.00 0.02 10 1 -0.06 0.00 -0.06 -0.23 0.18 -0.13 0.02 0.00 0.02 11 1 0.09 0.00 -0.17 -0.19 -0.16 -0.15 -0.01 0.00 0.04 12 6 0.04 0.00 -0.06 0.14 0.05 0.08 0.00 0.00 0.02 13 1 -0.06 0.00 -0.06 0.23 0.18 0.13 0.02 0.00 0.02 14 1 0.09 0.00 -0.17 0.19 -0.16 0.15 -0.01 0.00 0.04 15 6 -0.12 0.01 -0.01 -0.04 -0.07 0.02 0.08 0.02 0.06 16 6 0.03 0.00 0.17 0.05 -0.10 0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 -0.05 -0.10 -0.08 0.00 0.00 -0.03 18 6 -0.12 -0.01 -0.01 0.04 -0.07 -0.02 0.08 -0.02 0.06 19 8 -0.20 0.00 -0.08 0.00 -0.07 0.00 0.53 0.00 0.55 20 1 0.06 0.01 0.17 -0.02 -0.13 0.06 -0.09 0.02 -0.09 21 1 0.06 -0.01 0.17 0.02 -0.13 -0.06 -0.09 -0.02 -0.09 22 8 -0.21 0.01 -0.15 -0.08 -0.07 -0.03 -0.26 0.08 -0.31 23 8 -0.21 -0.01 -0.15 0.08 -0.07 0.03 -0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.6130 242.3418 365.1842 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7891 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 3 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 4 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 6 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 7 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 8 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 9 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 10 1 0.40 -0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 11 1 0.03 0.22 0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 12 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 14 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 15 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 20 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 22 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0533 414.8540 537.5389 Red. masses -- 9.1846 6.2821 4.5702 Frc consts -- 0.9055 0.6370 0.7780 IR Inten -- 7.9880 1.0990 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 2 6 0.05 0.00 0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 3 6 0.05 0.00 0.06 0.02 -0.02 -0.03 0.13 0.03 -0.08 4 6 -0.06 0.00 0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 5 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 6 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 7 1 0.12 -0.02 0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 8 1 -0.10 -0.02 -0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 9 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 10 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 11 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 12 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 13 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 14 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 15 6 0.08 0.02 -0.09 0.12 0.07 0.13 0.01 -0.02 0.00 16 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 17 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 18 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 19 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 20 1 0.26 0.01 -0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 21 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2465 593.1912 600.6148 Red. masses -- 3.0962 6.0099 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4124 0.1649 5.9006 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 0.03 0.10 0.03 -0.21 0.08 -0.05 -0.03 2 6 -0.07 -0.05 -0.10 -0.02 0.31 -0.01 -0.01 -0.02 -0.06 3 6 0.07 -0.05 0.10 -0.02 -0.31 -0.01 0.01 -0.02 0.06 4 6 -0.23 -0.04 -0.03 0.10 -0.03 -0.21 -0.08 -0.05 0.03 5 1 0.48 0.04 0.13 0.06 -0.21 -0.07 0.17 0.01 -0.01 6 1 -0.05 -0.04 0.02 -0.12 0.30 -0.01 0.00 -0.01 0.04 7 1 0.05 -0.04 -0.02 -0.12 -0.30 -0.01 0.00 -0.01 -0.04 8 1 -0.48 0.04 -0.13 0.06 0.21 -0.07 -0.17 0.01 0.01 9 6 -0.02 0.08 0.02 -0.16 -0.06 0.13 -0.03 0.04 0.01 10 1 -0.21 0.09 0.03 0.08 0.04 0.07 -0.15 0.05 0.02 11 1 0.06 0.06 -0.19 -0.13 0.11 0.21 0.01 0.00 -0.12 12 6 0.02 0.08 -0.02 -0.16 0.06 0.13 0.03 0.04 -0.01 13 1 0.21 0.09 -0.03 0.08 -0.04 0.07 0.15 0.05 -0.02 14 1 -0.06 0.06 0.19 -0.13 -0.11 0.21 -0.01 0.00 0.12 15 6 0.01 0.03 0.05 0.05 0.08 0.05 0.15 -0.11 -0.08 16 6 -0.02 -0.04 0.06 0.05 0.03 0.05 0.20 0.12 -0.02 17 6 0.02 -0.04 -0.06 0.05 -0.03 0.05 -0.20 0.12 0.02 18 6 -0.01 0.03 -0.05 0.05 -0.08 0.05 -0.15 -0.11 0.08 19 8 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 -0.13 0.00 20 1 0.00 -0.15 0.16 0.11 -0.04 0.14 0.40 0.33 -0.10 21 1 0.00 -0.15 -0.16 0.11 0.04 0.14 -0.40 0.33 0.10 22 8 0.04 0.00 -0.05 0.01 0.09 -0.02 -0.15 0.06 0.10 23 8 -0.04 0.00 0.05 0.01 -0.09 -0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2114 717.7776 730.7785 Red. masses -- 9.3285 8.0407 4.1073 Frc consts -- 2.1484 2.4408 1.2923 IR Inten -- 3.6276 22.4927 17.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 2 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 3 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 5 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 6 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 7 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 8 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 9 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 10 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 11 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 12 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 14 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 16 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 18 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 19 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 20 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 21 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 746.9414 759.7866 814.3268 Red. masses -- 1.2785 8.4073 1.2310 Frc consts -- 0.4203 2.8595 0.4810 IR Inten -- 15.5484 1.8920 30.7549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 2 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 3 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 4 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 5 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 6 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 7 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 8 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 9 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 10 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 11 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 12 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 13 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 14 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 19 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 20 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 21 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6475 847.2346 863.6666 Red. masses -- 2.7127 1.5549 1.3080 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6754 0.5540 20.6852 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 0.04 -0.01 0.01 2 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 0.05 -0.02 0.01 3 6 0.05 0.11 -0.05 0.02 0.07 0.02 0.05 0.02 0.01 4 6 0.04 0.01 -0.07 0.05 -0.04 0.09 0.04 0.01 0.01 5 1 0.05 0.04 -0.10 0.26 0.02 0.06 -0.27 -0.03 -0.17 6 1 0.26 -0.09 -0.12 0.46 0.16 0.33 0.14 -0.01 0.03 7 1 0.26 0.09 -0.12 -0.46 0.16 -0.33 0.14 0.01 0.03 8 1 0.05 -0.04 -0.10 -0.26 0.02 -0.06 -0.27 0.03 -0.17 9 6 -0.08 0.16 0.14 0.07 -0.02 0.00 -0.07 0.03 -0.01 10 1 -0.32 0.40 0.07 -0.11 -0.01 0.01 0.14 -0.17 0.06 11 1 -0.06 -0.09 -0.14 0.14 -0.02 -0.16 -0.07 0.25 0.20 12 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 -0.07 -0.03 -0.01 13 1 -0.32 -0.40 0.07 0.11 -0.01 -0.01 0.14 0.17 0.06 14 1 -0.06 0.09 -0.14 -0.14 -0.02 0.16 -0.07 -0.25 0.20 15 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 16 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.03 17 6 -0.01 0.00 0.00 0.01 -0.03 0.02 0.02 0.01 0.03 18 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.08 -0.04 0.08 0.00 -0.04 0.00 -0.34 0.13 -0.27 21 1 0.08 0.04 0.08 0.00 -0.04 0.00 -0.34 -0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8343 902.4654 915.4810 Red. masses -- 8.3367 3.5739 2.5863 Frc consts -- 3.9242 1.7150 1.2771 IR Inten -- 4.5943 135.7912 13.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 2 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 3 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 4 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 5 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 6 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 7 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 8 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 9 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 10 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 11 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 12 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 13 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 14 1 0.00 -0.08 -0.01 0.14 -0.10 -0.13 -0.18 0.16 0.14 15 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 16 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 17 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 18 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 19 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 21 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0473 983.4940 988.9935 Red. masses -- 1.4660 1.7896 1.2804 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.2999 5.7648 4.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 2 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 3 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 4 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 5 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 6 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 7 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 8 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 9 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 10 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 11 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 12 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 13 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 14 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 17 6 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 21 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 22 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4555 1029.0859 1053.0652 Red. masses -- 1.6596 2.6730 1.8128 Frc consts -- 1.0262 1.6679 1.1844 IR Inten -- 1.7064 2.4744 7.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 2 6 0.04 0.07 0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 3 6 -0.04 0.07 -0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 4 6 0.00 -0.05 0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 5 1 0.37 0.05 0.07 -0.23 0.06 0.04 0.02 0.01 0.07 6 1 -0.44 -0.02 -0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 7 1 0.44 -0.02 0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 8 1 -0.37 0.05 -0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 9 6 0.04 -0.03 -0.08 0.04 0.15 -0.05 0.07 0.01 0.13 10 1 0.16 -0.02 -0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 11 1 -0.02 -0.03 0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 12 6 -0.04 -0.03 0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 13 1 -0.16 -0.02 0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 14 1 0.02 -0.03 -0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 15 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 16 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 17 6 0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 -0.05 0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 21 1 -0.10 -0.05 -0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0496 1084.0486 1114.5830 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4598 35.3654 0.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 2 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 3 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 4 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 5 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 6 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 7 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 8 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 9 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 10 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 11 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 12 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 13 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 14 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 15 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 16 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 19 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 21 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0423 1192.3963 1236.3679 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0505 2.0906 19.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.01 0.02 -0.01 0.01 0.02 0.00 2 6 0.03 0.04 -0.06 0.00 0.00 0.02 -0.04 0.01 -0.03 3 6 -0.03 0.04 0.06 0.00 0.00 0.02 -0.04 -0.01 -0.03 4 6 0.01 -0.04 -0.03 0.01 -0.02 -0.01 0.01 -0.02 0.00 5 1 -0.07 -0.36 0.21 0.08 0.41 -0.23 0.02 0.18 -0.10 6 1 0.28 0.05 -0.47 -0.25 -0.02 0.32 0.02 0.03 0.12 7 1 -0.28 0.05 0.47 -0.25 0.02 0.32 0.02 -0.03 0.12 8 1 0.07 -0.36 -0.21 0.08 -0.41 -0.23 0.02 -0.18 -0.10 9 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.04 10 1 0.03 0.05 -0.03 0.15 0.27 -0.12 -0.18 -0.23 0.14 11 1 0.04 0.11 -0.01 -0.03 0.00 0.03 0.29 0.43 -0.24 12 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.04 13 1 -0.03 0.05 0.03 0.15 -0.27 -0.12 -0.18 0.23 0.14 14 1 -0.04 0.11 0.01 -0.03 0.00 0.03 0.29 -0.43 -0.24 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 16 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.03 0.01 -0.03 -0.06 -0.02 -0.01 0.08 0.04 0.00 21 1 0.03 0.01 0.03 -0.06 0.02 -0.01 0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9080 1291.2307 1318.7736 Red. masses -- 7.5846 1.0896 1.9935 Frc consts -- 7.1726 1.0703 2.0427 IR Inten -- 254.4449 1.4087 3.5686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 2 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 3 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 4 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 5 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 6 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 7 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.04 -0.01 -0.03 8 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 9 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.12 -0.04 10 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 11 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 12 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 13 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 14 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 17 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 19 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 21 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1340.4110 1371.5980 1407.2428 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5788 0.4874 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 2 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 3 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 4 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 5 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.06 0.39 -0.25 6 1 -0.01 0.00 0.00 -0.18 0.01 0.27 0.18 0.05 -0.32 7 1 0.01 0.00 0.00 0.18 0.01 -0.27 -0.18 0.05 0.32 8 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.06 0.39 0.25 9 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 10 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.24 -0.06 11 1 0.02 0.02 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 12 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 13 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.24 0.06 14 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 17 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 18 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.58 -0.23 0.00 0.02 -0.01 0.02 0.03 -0.01 21 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7070 1482.4191 1516.1178 Red. masses -- 3.0454 1.9540 1.1118 Frc consts -- 3.7036 2.5300 1.5058 IR Inten -- 26.2580 3.3218 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 2 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 3 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 4 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 5 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 6 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 7 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 8 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 9 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 10 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 11 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 12 6 0.00 0.07 0.00 0.01 0.04 -0.01 -0.03 -0.04 0.03 13 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 14 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 15 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 21 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5162 1558.3342 1589.4495 Red. masses -- 1.3475 2.6247 3.3583 Frc consts -- 1.8719 3.7553 4.9988 IR Inten -- 7.8780 3.2422 9.4533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.03 0.02 0.21 -0.07 -0.08 -0.11 0.20 2 6 0.00 0.02 -0.02 -0.03 -0.08 0.05 0.09 0.08 -0.19 3 6 0.01 -0.02 -0.02 -0.03 0.08 0.05 -0.09 0.08 0.19 4 6 0.00 0.08 0.03 0.02 -0.21 -0.07 0.08 -0.11 -0.20 5 1 0.02 0.08 -0.07 -0.03 -0.21 0.19 0.00 0.44 -0.11 6 1 -0.01 0.02 -0.03 -0.01 -0.08 0.08 -0.17 0.09 0.23 7 1 -0.01 -0.02 -0.03 -0.01 0.08 0.08 0.17 0.09 -0.23 8 1 0.02 -0.08 -0.07 -0.03 0.21 0.19 0.00 0.44 0.11 9 6 -0.04 0.04 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.02 10 1 0.42 -0.23 0.08 0.42 -0.07 0.00 0.25 -0.02 -0.04 11 1 0.05 -0.25 -0.41 0.10 -0.10 -0.35 0.04 -0.08 -0.15 12 6 -0.04 -0.04 0.03 -0.03 0.01 0.02 -0.01 0.00 0.02 13 1 0.42 0.23 0.08 0.42 0.07 0.00 -0.25 -0.02 0.04 14 1 0.05 0.25 -0.41 0.10 0.10 -0.35 -0.04 -0.08 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.02 0.05 0.03 0.03 -0.10 -0.03 0.00 -0.02 21 1 -0.05 0.02 0.05 0.03 -0.03 -0.10 0.03 0.00 0.02 22 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8634 1913.3644 3034.4561 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0261 271.4832 16.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 7 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 10 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 11 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 13 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 14 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 15 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 21 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6134 3076.2728 3095.5026 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8546 9.0373 30.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 10 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 11 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 12 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 13 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 14 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4260 3189.8672 3200.6292 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6075 1.0671 10.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 4 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 5 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.39 6 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 7 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 8 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.40 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 21 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0472 3250.6598 3265.0297 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6833 0.8539 0.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 7 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 8 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.25 0.42 0.50 0.25 -0.42 -0.50 21 1 0.00 0.00 0.00 0.26 0.42 -0.51 0.25 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.399442128.888132790.64448 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.4 (Joules/Mol) 113.73958 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.80 170.25 181.47 236.76 252.48 (Kelvin) 300.15 348.68 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.68 1093.16 1171.63 1206.63 1218.98 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.62 1515.12 1529.49 1559.70 1603.63 1707.89 1715.59 1778.86 1822.80 1857.79 1897.42 1928.55 1973.42 2024.71 2067.10 2132.87 2181.35 2209.26 2242.09 2286.86 2667.29 2752.90 4365.90 4389.15 4426.06 4453.73 4583.11 4589.50 4604.99 4621.41 4676.97 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187775D-66 -66.726362 -153.643126 Total V=0 0.441801D+17 16.645227 38.327052 Vib (Bot) 0.189775D-80 -80.721760 -185.868722 Vib (Bot) 1 0.346283D+01 0.539431 1.242086 Vib (Bot) 2 0.172764D+01 0.237452 0.546754 Vib (Bot) 3 0.161790D+01 0.208951 0.481127 Vib (Bot) 4 0.122682D+01 0.088782 0.204427 Vib (Bot) 5 0.114633D+01 0.059309 0.136565 Vib (Bot) 6 0.952608D+00 -0.021086 -0.048552 Vib (Bot) 7 0.808242D+00 -0.092459 -0.212894 Vib (Bot) 8 0.500172D+00 -0.300881 -0.692803 Vib (Bot) 9 0.432822D+00 -0.363690 -0.837428 Vib (Bot) 10 0.424915D+00 -0.371698 -0.855867 Vib (Bot) 11 0.295427D+00 -0.529550 -1.219334 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260338 Vib (Bot) 13 0.253484D+00 -0.596049 -1.372455 Vib (Bot) 14 0.248454D+00 -0.604753 -1.392496 Vib (V=0) 0.446507D+03 2.649829 6.101456 Vib (V=0) 1 0.399874D+01 0.601923 1.385979 Vib (V=0) 2 0.229853D+01 0.361451 0.832271 Vib (V=0) 3 0.219340D+01 0.341117 0.785451 Vib (V=0) 4 0.182480D+01 0.261215 0.601470 Vib (V=0) 5 0.175063D+01 0.243194 0.559974 Vib (V=0) 6 0.157585D+01 0.197516 0.454797 Vib (V=0) 7 0.145040D+01 0.161487 0.371837 Vib (V=0) 8 0.120723D+01 0.081789 0.188327 Vib (V=0) 9 0.116131D+01 0.064949 0.149551 Vib (V=0) 10 0.115616D+01 0.063020 0.145108 Vib (V=0) 11 0.108076D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105946D+07 6.025083 13.873266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004054 0.000005010 0.000001581 2 6 0.000004933 0.000000352 -0.000001653 3 6 0.000000750 -0.000001073 -0.000001149 4 6 0.000006998 0.000001357 0.000001169 5 1 0.000005940 0.000006577 -0.000002467 6 1 0.000002170 -0.000001151 0.000000012 7 1 0.000002417 -0.000000300 -0.000000024 8 1 0.000005740 0.000006307 -0.000002393 9 6 0.000002642 -0.000004562 0.000001107 10 1 0.000001284 -0.000007633 0.000000732 11 1 0.000006384 -0.000007442 0.000001195 12 6 0.000004259 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,0.00000744,-0.00000119,-0.00000426,0.00000621,-0.00000111,0.00000063, 0.00000938,-0.00000200,-0.00000758,0.00000780,-0.00000115,0.00000622,- 0.00000534,0.00000158,0.00000922,0.00000133,-0.00000062,0.00000282,0.0 0000143,-0.00000027,0.00000540,-0.00000560,0.00000228,0.00000521,-0.00 000929,-0.00000081,0.00000582,0.00000281,-0.00000120,0.00000713,0.0000 0276,-0.00000101,0.00000661,-0.00000732,0.00000137,0.00000610,-0.00000 673,0.00000104\\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 8 hours 14 minutes 56.0 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 16:50:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2970587661,4.0083163836,-0.9614271177 C,0,-0.2613756417,3.2804664371,-1.5386218422 C,0,-0.1016668363,3.8923796284,1.1182750142 C,0,-1.2149967835,4.322696552,0.4035087226 H,0,-2.2429197747,4.1190003996,-1.4848278218 H,0,-0.3888903156,2.8911957287,-2.5460146302 H,0,-0.1035224231,3.9846408437,2.2018420142 H,0,-2.097719829,4.6752520394,0.9301575813 C,0,1.2537475236,3.8564723431,0.4422463372 H,0,1.9266407179,3.1700187286,0.9669124958 H,0,1.6971904108,4.854149346,0.5590434185 C,0,1.1626084183,3.5075219906,-1.0736705453 H,0,1.789384762,2.6438485866,-1.3196313965 H,0,1.5633417824,4.3427405071,-1.6631315511 C,0,-1.8001108047,1.6095657566,1.5159961011 C,0,-0.4271732255,1.6525941394,0.9663591592 C,0,-0.5086480741,1.3403400844,-0.389746588 C,0,-1.9335891722,1.0980070301,-0.7055805024 O,0,-2.6749203955,1.3978871912,0.4435934645 H,0,0.4215172836,1.4898353388,1.616920169 H,0,0.2645310996,0.888122893,-0.9961262398 O,0,-2.1982737373,1.7303846288,2.6433946759 O,0,-2.4603909788,0.7257545931,-1.7195176385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2683 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2684 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,22) 4.6795 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R18 R(13,16) 3.3349 calculate D2E/DX2 analytically ! ! R19 R(13,20) 3.4389 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4795 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4001 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2017 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0817 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.4 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5081 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0945 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7786 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.9666 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6004 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9859 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 116.6238 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.6408 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 94.3131 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9666 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6038 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 98.9843 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.6237 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.6415 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 94.3064 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5088 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7789 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.0932 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.535 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 106.9958 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.7722 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6903 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.2017 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.304 calculate D2E/DX2 analytically ! ! A25 A(9,10,22) 79.7966 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.7731 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 110.5368 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 106.9937 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.2008 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.3037 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6909 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 72.5456 calculate D2E/DX2 analytically ! ! A33 A(12,13,20) 81.0955 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 107.438 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 130.7728 calculate D2E/DX2 analytically ! ! A36 A(19,15,22) 121.7875 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 97.8741 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 107.1404 calculate D2E/DX2 analytically ! ! A39 A(3,16,20) 89.7539 calculate D2E/DX2 analytically ! ! A40 A(13,16,15) 151.653 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 55.8455 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 107.4971 calculate D2E/DX2 analytically ! ! A43 A(15,16,20) 120.0192 calculate D2E/DX2 analytically ! ! A44 A(17,16,20) 126.6739 calculate D2E/DX2 analytically ! ! A45 A(2,17,16) 107.1436 calculate D2E/DX2 analytically ! ! A46 A(2,17,18) 97.8723 calculate D2E/DX2 analytically ! ! A47 A(2,17,21) 89.7552 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 107.497 calculate D2E/DX2 analytically ! ! A49 A(16,17,21) 126.6725 calculate D2E/DX2 analytically ! ! A50 A(18,17,21) 120.0193 calculate D2E/DX2 analytically ! ! A51 A(17,18,19) 107.4381 calculate D2E/DX2 analytically ! ! A52 A(17,18,23) 130.7721 calculate D2E/DX2 analytically ! ! A53 A(19,18,23) 121.788 calculate D2E/DX2 analytically ! ! A54 A(15,19,18) 109.284 calculate D2E/DX2 analytically ! ! A55 A(10,22,15) 53.3287 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.9753 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -35.3957 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 64.8228 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 4.5069 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 159.1359 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -100.6456 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0022 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -165.5166 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.5133 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) 33.5139 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 158.6904 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -86.6973 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) -171.279 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -46.1025 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 68.5097 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) -69.3708 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) 55.8057 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) 170.4179 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -56.3261 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 54.7913 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) 175.0872 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,16) -177.6569 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,18) -66.5394 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,21) 53.7565 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) 64.5666 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 175.6841 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) -64.02 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -169.9702 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -4.5026 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 35.3927 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) -159.1397 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) -64.8178 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) 100.6498 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -158.6702 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 86.718 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) -33.4945 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 46.1148 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -68.497 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 171.2905 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) -55.7907 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) -170.4024 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) 69.3851 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -54.7895 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,17) 56.3279 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) -175.0852 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) 66.541 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,17) 177.6584 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -53.7547 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,15) -175.6839 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,17) -64.5665 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) 64.0204 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,22) 17.4953 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,22) 132.9272 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,22) -108.5655 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) -0.0128 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -124.8278 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 118.8623 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 124.7998 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.0151 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.325 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -118.8903 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.2948 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0151 calculate D2E/DX2 analytically ! ! D65 D(9,10,22,15) 68.5514 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,16) -66.6789 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,20) -83.3098 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,16) 59.3838 calculate D2E/DX2 analytically ! ! D69 D(9,12,13,20) 42.7529 calculate D2E/DX2 analytically ! ! D70 D(14,12,13,16) 177.8905 calculate D2E/DX2 analytically ! ! D71 D(14,12,13,20) 161.2596 calculate D2E/DX2 analytically ! ! D72 D(12,13,16,15) 43.6684 calculate D2E/DX2 analytically ! ! D73 D(12,13,16,17) 104.1744 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,3) 105.2886 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,13) 43.5066 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,17) -5.5387 calculate D2E/DX2 analytically ! ! D77 D(19,15,16,20) -160.4159 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,3) -74.2186 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,13) -136.0006 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) 174.9541 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 20.0769 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,18) 9.154 calculate D2E/DX2 analytically ! ! D83 D(22,15,19,18) -171.285 calculate D2E/DX2 analytically ! ! D84 D(16,15,22,10) 20.2125 calculate D2E/DX2 analytically ! ! D85 D(19,15,22,10) -159.2344 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,2) -0.0016 calculate D2E/DX2 analytically ! ! D87 D(3,16,17,18) -104.3331 calculate D2E/DX2 analytically ! ! D88 D(3,16,17,21) 102.9498 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,18) -154.322 calculate D2E/DX2 analytically ! ! D90 D(13,16,17,21) 52.9609 calculate D2E/DX2 analytically ! ! D91 D(15,16,17,2) 104.3306 calculate D2E/DX2 analytically ! ! D92 D(15,16,17,18) -0.0009 calculate D2E/DX2 analytically ! ! D93 D(15,16,17,21) -152.718 calculate D2E/DX2 analytically ! ! D94 D(20,16,17,2) -102.9492 calculate D2E/DX2 analytically ! ! D95 D(20,16,17,18) 152.7192 calculate D2E/DX2 analytically ! ! D96 D(20,16,17,21) 0.0021 calculate D2E/DX2 analytically ! ! D97 D(2,17,18,19) -105.2898 calculate D2E/DX2 analytically ! ! D98 D(2,17,18,23) 74.2162 calculate D2E/DX2 analytically ! ! D99 D(16,17,18,19) 5.5402 calculate D2E/DX2 analytically ! ! D100 D(16,17,18,23) -174.9538 calculate D2E/DX2 analytically ! ! D101 D(21,17,18,19) 160.4141 calculate D2E/DX2 analytically ! ! D102 D(21,17,18,23) -20.0799 calculate D2E/DX2 analytically ! ! D103 D(17,18,19,15) -9.1545 calculate D2E/DX2 analytically ! ! D104 D(23,18,19,15) 171.2856 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297059 4.008316 -0.961427 2 6 0 -0.261376 3.280466 -1.538622 3 6 0 -0.101667 3.892380 1.118275 4 6 0 -1.214997 4.322697 0.403509 5 1 0 -2.242920 4.119000 -1.484828 6 1 0 -0.388890 2.891196 -2.546015 7 1 0 -0.103522 3.984641 2.201842 8 1 0 -2.097720 4.675252 0.930158 9 6 0 1.253748 3.856472 0.442246 10 1 0 1.926641 3.170019 0.966912 11 1 0 1.697190 4.854149 0.559043 12 6 0 1.162608 3.507522 -1.073671 13 1 0 1.789385 2.643849 -1.319631 14 1 0 1.563342 4.342741 -1.663132 15 6 0 -1.800111 1.609566 1.515996 16 6 0 -0.427173 1.652594 0.966359 17 6 0 -0.508648 1.340340 -0.389747 18 6 0 -1.933589 1.098007 -0.705581 19 8 0 -2.674920 1.397887 0.443593 20 1 0 0.421517 1.489835 1.616920 21 1 0 0.264531 0.888123 -0.996126 22 8 0 -2.198274 1.730385 2.643395 23 8 0 -2.460391 0.725755 -1.719518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391244 0.000000 3 C 2.401575 2.731125 0.000000 4 C 1.403075 2.401564 1.391247 0.000000 5 H 1.086670 2.152336 3.378234 2.159614 0.000000 6 H 2.140945 1.087489 3.809447 3.381026 2.463949 7 H 3.381030 3.809442 1.087489 2.140948 4.264576 8 H 2.159619 3.378233 2.152325 1.086671 2.482469 9 C 2.915471 2.559535 1.515075 2.512681 4.001152 10 H 3.848828 3.328260 2.158413 3.393520 4.929182 11 H 3.463061 3.273020 2.115095 2.964366 4.499147 12 C 2.512639 1.515079 2.559518 2.915403 3.484333 13 H 3.393555 2.158439 3.328407 3.848903 4.296841 14 H 2.964139 2.115070 3.272812 3.462740 3.816999 15 C 3.484923 3.806613 2.873001 2.990161 3.936786 16 C 3.165831 2.992054 2.268407 2.840231 3.922807 17 C 2.840160 2.268292 2.992101 3.165854 3.453673 18 C 2.990072 2.872871 3.806692 3.484979 3.135173 19 O 3.269086 3.646708 3.646823 3.269173 3.363018 20 H 3.993010 3.691903 2.508902 3.489362 4.861335 21 H 3.489323 2.508822 3.691931 3.993029 4.118824 22 O 4.358429 4.862467 3.375792 3.564268 4.769665 23 O 3.564163 3.375640 4.862526 4.358468 3.408297 6 7 8 9 10 6 H 0.000000 7 H 4.880492 0.000000 8 H 4.264590 2.463929 0.000000 9 C 3.543970 2.225935 3.484364 0.000000 10 H 4.216644 2.512016 4.296808 1.095116 0.000000 11 H 4.224489 2.587933 3.817208 1.098018 1.747942 12 C 2.225939 3.543968 4.001082 1.558229 2.204911 13 H 2.511987 4.216823 4.929273 2.204898 2.350314 14 H 2.587987 4.224298 4.498787 2.182870 2.902481 15 C 4.487098 2.998296 3.135317 3.940505 4.077399 16 C 3.724563 2.658874 3.453766 2.820863 2.800539 17 C 2.658757 3.724619 3.922873 3.182636 3.334498 18 C 2.998136 4.487193 3.936910 4.368724 4.689546 19 O 4.048909 4.049052 3.363187 4.634552 4.958697 20 H 4.466609 2.615694 4.118869 2.770097 2.347535 21 H 2.615610 4.466642 4.861393 3.443626 3.438485 22 O 5.617056 3.108798 3.408451 4.613215 4.679536 23 O 3.108593 5.617137 4.769784 5.316902 5.695382 11 12 13 14 15 11 H 0.000000 12 C 2.182874 0.000000 13 H 2.902301 1.095115 0.000000 14 H 2.284188 1.098017 1.747948 0.000000 15 C 4.865614 4.368789 4.689883 5.374934 0.000000 16 C 3.863778 3.182748 3.334886 4.255967 1.479496 17 C 4.255911 2.820909 2.800853 3.863814 2.317804 18 C 5.374983 3.940519 4.077649 4.865565 2.283618 19 O 5.574444 4.634574 4.958972 5.574345 1.400053 20 H 3.750341 3.443770 3.438916 4.494616 2.227140 21 H 4.494489 2.770164 2.347852 3.750492 3.330763 22 O 5.410829 5.316984 5.695736 6.286519 1.201731 23 O 6.286570 4.613185 4.679700 5.410748 3.418427 16 17 18 19 20 16 C 0.000000 17 C 1.393974 0.000000 18 C 2.317809 1.479504 0.000000 19 O 2.321751 2.321746 1.400036 0.000000 20 H 1.081663 2.216815 3.330775 3.312563 0.000000 21 H 2.216804 1.081667 2.227151 3.312556 2.686022 22 O 2.440348 3.493840 3.418420 2.275274 2.823972 23 O 3.493843 2.440350 1.201732 2.275266 4.474487 21 22 23 21 H 0.000000 22 O 4.474475 0.000000 23 O 2.823979 4.484751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 6 0 0.933920 0.701538 1.460979 2 6 0 1.310792 1.365554 0.297962 3 6 0 1.310897 -1.365571 0.298004 4 6 0 0.933997 -0.701536 1.461005 5 1 0 0.427940 1.241219 2.256957 6 1 0 1.158000 2.440234 0.232007 7 1 0 1.158139 -2.440258 0.232075 8 1 0 0.428094 -1.241250 2.257011 9 6 0 2.397400 -0.779103 -0.580073 10 1 0 2.323798 -1.175076 -1.598438 11 1 0 3.357014 -1.142146 -0.188941 12 6 0 2.397450 0.779125 -0.579956 13 1 0 2.324142 1.175238 -1.598287 14 1 0 3.356985 1.142042 -0.188516 15 6 0 -1.508568 -1.141810 -0.206658 16 6 0 -0.381804 -0.697007 -1.056049 17 6 0 -0.381779 0.696967 -1.056048 18 6 0 -1.508547 1.141808 -0.206669 19 8 0 -2.069654 0.000017 0.377773 20 1 0 -0.005463 -1.343047 -1.837711 21 1 0 -0.005436 1.342975 -1.837740 22 8 0 -1.936814 -2.242366 0.015914 23 8 0 -1.936753 2.242384 0.015888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240517 0.8477389 0.6467113 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3683148615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396770 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.61D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15945 1.18249 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51623 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71426 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52136 2.57991 2.58157 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08487 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09580 4.10947 4.17762 4.30264 Alpha virt. eigenvalues -- 4.34170 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896003 0.546446 -0.042798 0.512284 0.372197 -0.038226 2 C 0.546446 4.989223 -0.021651 -0.042803 -0.047015 0.364728 3 C -0.042798 -0.021651 4.989185 0.546466 0.005500 0.000227 4 C 0.512284 -0.042803 0.546466 4.895965 -0.045387 0.006671 5 H 0.372197 -0.047015 0.005500 -0.045387 0.557645 -0.006575 6 H -0.038226 0.364728 0.000227 0.006671 -0.006575 0.559470 7 H 0.006671 0.000227 0.364728 -0.038225 -0.000121 -0.000004 8 H -0.045389 0.005500 -0.047015 0.372196 -0.006169 -0.000121 9 C -0.028370 -0.031951 0.372818 -0.031221 -0.000087 0.004711 10 H 0.000743 0.001399 -0.033837 0.003594 0.000012 -0.000143 11 H 0.001667 0.001683 -0.035597 -0.005804 -0.000002 -0.000094 12 C -0.031223 0.372819 -0.031957 -0.028366 0.005056 -0.045640 13 H 0.003595 -0.033832 0.001402 0.000743 -0.000151 -0.001302 14 H -0.005808 -0.035602 0.001681 0.001669 -0.000088 -0.000718 15 C -0.000913 0.000234 -0.005498 -0.002569 -0.000066 -0.000021 16 C -0.030023 -0.018696 0.100669 -0.003735 -0.000076 0.001416 17 C -0.003741 0.100673 -0.018695 -0.030020 0.000664 -0.013644 18 C -0.002570 -0.005500 0.000234 -0.000912 0.001552 -0.000207 19 O 0.003593 -0.002028 -0.002027 0.003590 -0.000306 0.000070 20 H 0.000618 0.000943 -0.009883 0.000292 0.000007 -0.000042 21 H 0.000292 -0.009886 0.000943 0.000618 -0.000073 -0.000242 22 O 0.000144 0.000023 -0.002597 -0.002276 0.000002 0.000000 23 O -0.002277 -0.002597 0.000023 0.000144 0.000300 0.002778 7 8 9 10 11 12 1 C 0.006671 -0.045389 -0.028370 0.000743 0.001667 -0.031223 2 C 0.000227 0.005500 -0.031951 0.001399 0.001683 0.372819 3 C 0.364728 -0.047015 0.372818 -0.033837 -0.035597 -0.031957 4 C -0.038225 0.372196 -0.031221 0.003594 -0.005804 -0.028366 5 H -0.000121 -0.006169 -0.000087 0.000012 -0.000002 0.005056 6 H -0.000004 -0.000121 0.004711 -0.000143 -0.000094 -0.045640 7 H 0.559472 -0.006575 -0.045642 -0.001300 -0.000719 0.004711 8 H -0.006575 0.557653 0.005056 -0.000151 -0.000088 -0.000087 9 C -0.045642 0.005056 5.061512 0.364447 0.375137 0.327555 10 H -0.001300 -0.000151 0.364447 0.587036 -0.037926 -0.029468 11 H -0.000719 -0.000088 0.375137 -0.037926 0.570711 -0.032128 12 C 0.004711 -0.000087 0.327555 -0.029468 -0.032128 5.061504 13 H -0.000143 0.000012 -0.029469 -0.009550 0.004232 0.364449 14 H -0.000094 -0.000002 -0.032128 0.004234 -0.011444 0.375140 15 C -0.000207 0.001552 0.000742 0.000256 -0.000028 0.000133 16 C -0.013640 0.000664 -0.012748 -0.005209 0.002101 -0.010361 17 C 0.001416 -0.000076 -0.010362 0.001200 0.000187 -0.012749 18 C -0.000021 -0.000066 0.000133 -0.000019 0.000002 0.000742 19 O 0.000070 -0.000306 -0.000007 0.000000 0.000000 -0.000007 20 H -0.000242 -0.000073 -0.003141 0.004558 0.000061 -0.000388 21 H -0.000042 0.000007 -0.000388 -0.000243 0.000014 -0.003139 22 O 0.002776 0.000300 0.000089 0.000004 -0.000001 0.000000 23 O 0.000000 0.000002 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C 0.003595 -0.005808 -0.000913 -0.030023 -0.003741 -0.002570 2 C -0.033832 -0.035602 0.000234 -0.018696 0.100673 -0.005500 3 C 0.001402 0.001681 -0.005498 0.100669 -0.018695 0.000234 4 C 0.000743 0.001669 -0.002569 -0.003735 -0.030020 -0.000912 5 H -0.000151 -0.000088 -0.000066 -0.000076 0.000664 0.001552 6 H -0.001302 -0.000718 -0.000021 0.001416 -0.013644 -0.000207 7 H -0.000143 -0.000094 -0.000207 -0.013640 0.001416 -0.000021 8 H 0.000012 -0.000002 0.001552 0.000664 -0.000076 -0.000066 9 C -0.029469 -0.032128 0.000742 -0.012748 -0.010362 0.000133 10 H -0.009550 0.004234 0.000256 -0.005209 0.001200 -0.000019 11 H 0.004232 -0.011444 -0.000028 0.002101 0.000187 0.000002 12 C 0.364449 0.375140 0.000133 -0.010361 -0.012749 0.000742 13 H 0.587025 -0.037923 -0.000019 0.001199 -0.005205 0.000255 14 H -0.037923 0.570712 0.000002 0.000187 0.002101 -0.000028 15 C -0.000019 0.000002 4.305761 0.325405 -0.030439 -0.025547 16 C 0.001199 0.000187 0.325405 5.397099 0.368481 -0.030438 17 C -0.005205 0.002101 -0.030439 0.368481 5.397115 0.325394 18 C 0.000255 -0.000028 -0.025547 -0.030438 0.325394 4.305758 19 O 0.000000 0.000000 0.215542 -0.099415 -0.099415 0.215549 20 H -0.000242 0.000014 -0.026620 0.356128 -0.030382 0.003712 21 H 0.004557 0.000061 0.003712 -0.030381 0.356128 -0.026620 22 O 0.000000 0.000000 0.610139 -0.074188 0.003664 0.000059 23 O 0.000004 -0.000001 0.000059 0.003664 -0.074189 0.610135 19 20 21 22 23 1 C 0.003593 0.000618 0.000292 0.000144 -0.002277 2 C -0.002028 0.000943 -0.009886 0.000023 -0.002597 3 C -0.002027 -0.009883 0.000943 -0.002597 0.000023 4 C 0.003590 0.000292 0.000618 -0.002276 0.000144 5 H -0.000306 0.000007 -0.000073 0.000002 0.000300 6 H 0.000070 -0.000042 -0.000242 0.000000 0.002778 7 H 0.000070 -0.000242 -0.000042 0.002776 0.000000 8 H -0.000306 -0.000073 0.000007 0.000300 0.000002 9 C -0.000007 -0.003141 -0.000388 0.000089 0.000000 10 H 0.000000 0.004558 -0.000243 0.000004 0.000000 11 H 0.000000 0.000061 0.000014 -0.000001 0.000000 12 C -0.000007 -0.000388 -0.003139 0.000000 0.000089 13 H 0.000000 -0.000242 0.004557 0.000000 0.000004 14 H 0.000000 0.000014 0.000061 0.000000 -0.000001 15 C 0.215542 -0.026620 0.003712 0.610139 0.000059 16 C -0.099415 0.356128 -0.030381 -0.074188 0.003664 17 C -0.099415 -0.030382 0.356128 0.003664 -0.074189 18 C 0.215549 0.003712 -0.026620 0.000059 0.610135 19 O 8.360691 0.002655 0.002655 -0.065070 -0.065070 20 H 0.002655 0.527680 -0.002602 0.000418 -0.000034 21 H 0.002655 -0.002602 0.527679 -0.000034 0.000418 22 O -0.065070 0.000418 -0.000034 7.984606 -0.000027 23 O -0.065070 -0.000034 0.000418 -0.000027 7.984616 Mulliken charges: 1 1 C -0.112913 2 C -0.132336 3 C -0.132319 4 C -0.112912 5 H 0.163182 6 H 0.166906 7 H 0.166902 8 H 0.163177 9 C -0.286686 10 H 0.150363 11 H 0.168035 12 C -0.286686 13 H 0.150363 14 H 0.168037 15 C 0.628390 16 C -0.228101 17 C -0.228108 18 C 0.628402 19 O -0.470764 20 H 0.176565 21 H 0.176568 22 O -0.458031 23 O -0.458036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050269 2 C 0.034571 3 C 0.034583 4 C 0.050266 9 C 0.031712 12 C 0.031715 15 C 0.628390 16 C -0.051535 17 C -0.051540 18 C 0.628402 19 O -0.470764 22 O -0.458031 23 O -0.458036 APT charges: 1 1 C -0.096313 2 C 0.114567 3 C 0.114595 4 C -0.096311 5 H 0.048045 6 H 0.003854 7 H 0.003845 8 H 0.048039 9 C 0.074758 10 H -0.020084 11 H -0.024407 12 C 0.074769 13 H -0.020089 14 H -0.024412 15 C 1.079646 16 C -0.140925 17 C -0.140862 18 C 1.079626 19 O -0.752021 20 H 0.043499 21 H 0.043496 22 O -0.706663 23 O -0.706653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048269 2 C 0.118421 3 C 0.118440 4 C -0.048271 9 C 0.030266 12 C 0.030268 15 C 1.079646 16 C -0.097426 17 C -0.097365 18 C 1.079626 19 O -0.752021 22 O -0.706663 23 O -0.706653 Electronic spatial extent (au): = 1919.9166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= -0.0001 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0841 ZZ= -69.1610 XY= -0.0003 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7011 YY= -4.6110 ZZ= 8.3121 XY= -0.0003 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7878 YYY= -0.0010 ZZZ= 1.7516 XYY= 27.6194 XXY= 0.0002 XXZ= -9.5774 XZZ= -7.9238 YZZ= 0.0000 YYZ= -1.0037 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7380 YYYY= -846.9423 ZZZZ= -371.7387 XXXY= -0.0031 XXXZ= 3.5576 YYYX= -0.0013 YYYZ= -0.0003 ZZZX= -14.3656 ZZZY= -0.0013 XXYY= -393.4705 XXZZ= -282.7931 YYZZ= -183.2093 XXYZ= 0.0006 YYXZ= -1.2254 ZZXY= 0.0003 N-N= 8.133683148615D+02 E-N=-3.054107684473D+03 KE= 6.071004881397D+02 Exact polarizability: 116.716 0.000 120.937 1.897 0.000 93.072 Approx polarizability: 182.087 0.001 232.692 16.761 0.002 170.736 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -447.0282 -14.2624 0.0006 0.0008 0.0011 4.5178 Low frequencies --- 11.2865 59.6501 118.3544 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2479246 23.7354905 7.2773866 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0276 59.6365 118.3327 Red. masses -- 7.5737 4.5306 6.0168 Frc consts -- 0.8917 0.0095 0.0496 IR Inten -- 1.4411 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 2 6 0.28 0.09 0.24 0.05 0.02 -0.15 -0.18 0.02 -0.08 3 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 4 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 5 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 6 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 7 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 8 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 9 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 10 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 11 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 12 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 13 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 14 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 19 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 21 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1269 164.5541 175.4820 Red. masses -- 6.9821 4.9133 15.1603 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0318 0.0021 2.3969 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 0.13 0.12 -0.01 0.00 0.00 3 6 0.14 0.00 0.05 -0.23 0.13 -0.12 -0.01 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.16 0.11 0.13 0.05 -0.07 0.00 -0.02 6 1 0.15 0.01 0.08 0.25 0.14 0.09 0.01 0.01 0.01 7 1 0.15 -0.01 0.08 -0.25 0.14 -0.09 0.01 -0.01 0.01 8 1 0.36 0.00 0.15 -0.11 0.13 -0.05 -0.07 0.00 -0.02 9 6 0.04 0.00 -0.06 -0.14 0.05 -0.08 0.00 0.00 0.02 10 1 -0.06 0.00 -0.06 -0.23 0.18 -0.13 0.02 0.00 0.02 11 1 0.09 0.00 -0.17 -0.19 -0.16 -0.15 -0.01 0.00 0.04 12 6 0.04 0.00 -0.06 0.14 0.05 0.08 0.00 0.00 0.02 13 1 -0.06 0.00 -0.06 0.23 0.18 0.13 0.02 0.00 0.02 14 1 0.09 0.00 -0.17 0.19 -0.16 0.15 -0.01 0.00 0.04 15 6 -0.12 0.01 -0.01 -0.04 -0.07 0.02 0.08 0.02 0.06 16 6 0.03 0.00 0.17 0.05 -0.10 0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 -0.05 -0.10 -0.08 0.00 0.00 -0.03 18 6 -0.12 -0.01 -0.01 0.04 -0.07 -0.02 0.08 -0.02 0.06 19 8 -0.20 0.00 -0.08 0.00 -0.07 0.00 0.53 0.00 0.55 20 1 0.06 0.01 0.17 -0.02 -0.13 0.06 -0.09 0.02 -0.09 21 1 0.06 -0.01 0.17 0.02 -0.13 -0.06 -0.09 -0.02 -0.09 22 8 -0.21 0.01 -0.15 -0.08 -0.07 -0.03 -0.26 0.08 -0.31 23 8 -0.21 -0.01 -0.15 0.08 -0.07 0.03 -0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.6130 242.3419 365.1842 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7891 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 3 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 4 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 6 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 7 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 8 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 9 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 10 1 0.40 -0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 11 1 0.03 0.22 0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 12 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 14 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 15 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 20 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 22 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0533 414.8539 537.5389 Red. masses -- 9.1846 6.2821 4.5702 Frc consts -- 0.9055 0.6370 0.7780 IR Inten -- 7.9880 1.0990 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 2 6 0.05 0.00 0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 3 6 0.05 0.00 0.06 0.02 -0.02 -0.03 0.13 0.03 -0.08 4 6 -0.06 0.00 0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 5 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 6 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 7 1 0.12 -0.02 0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 8 1 -0.10 -0.02 -0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 9 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 10 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 11 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 12 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 13 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 14 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 15 6 0.08 0.02 -0.09 0.12 0.07 0.13 0.01 -0.02 0.00 16 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 17 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 18 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 19 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 20 1 0.26 0.01 -0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 21 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2465 593.1912 600.6148 Red. masses -- 3.0962 6.0099 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4124 0.1649 5.9007 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 0.03 0.10 0.03 -0.21 0.08 -0.05 -0.03 2 6 -0.07 -0.05 -0.10 -0.02 0.31 -0.01 -0.01 -0.02 -0.06 3 6 0.07 -0.05 0.10 -0.02 -0.31 -0.01 0.01 -0.02 0.06 4 6 -0.23 -0.04 -0.03 0.10 -0.03 -0.21 -0.08 -0.05 0.03 5 1 0.48 0.04 0.13 0.06 -0.21 -0.07 0.17 0.01 -0.01 6 1 -0.05 -0.04 0.02 -0.12 0.30 -0.01 0.00 -0.01 0.04 7 1 0.05 -0.04 -0.02 -0.12 -0.30 -0.01 0.00 -0.01 -0.04 8 1 -0.48 0.04 -0.13 0.06 0.21 -0.07 -0.17 0.01 0.01 9 6 -0.02 0.08 0.02 -0.16 -0.06 0.13 -0.03 0.04 0.01 10 1 -0.21 0.09 0.03 0.08 0.04 0.07 -0.15 0.05 0.02 11 1 0.06 0.06 -0.19 -0.13 0.11 0.21 0.01 0.00 -0.12 12 6 0.02 0.08 -0.02 -0.16 0.06 0.13 0.03 0.04 -0.01 13 1 0.21 0.09 -0.03 0.08 -0.04 0.07 0.15 0.05 -0.02 14 1 -0.06 0.06 0.19 -0.13 -0.11 0.21 -0.01 0.00 0.12 15 6 0.01 0.03 0.05 0.05 0.08 0.05 0.15 -0.11 -0.08 16 6 -0.02 -0.04 0.06 0.05 0.03 0.05 0.20 0.12 -0.02 17 6 0.02 -0.04 -0.06 0.05 -0.03 0.05 -0.20 0.12 0.02 18 6 -0.01 0.03 -0.05 0.05 -0.08 0.05 -0.15 -0.11 0.08 19 8 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 -0.13 0.00 20 1 0.00 -0.15 0.16 0.11 -0.04 0.14 0.40 0.33 -0.10 21 1 0.00 -0.15 -0.16 0.11 0.04 0.14 -0.40 0.33 0.10 22 8 0.04 0.00 -0.05 0.01 0.09 -0.02 -0.15 0.06 0.10 23 8 -0.04 0.00 0.05 0.01 -0.09 -0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2114 717.7776 730.7783 Red. masses -- 9.3285 8.0407 4.1073 Frc consts -- 2.1484 2.4408 1.2923 IR Inten -- 3.6276 22.4928 17.3999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 2 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 3 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 5 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 6 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 7 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 8 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 9 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 10 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 11 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 12 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 14 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 16 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 18 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 19 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 20 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 21 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 746.9414 759.7864 814.3268 Red. masses -- 1.2785 8.4073 1.2310 Frc consts -- 0.4203 2.8595 0.4810 IR Inten -- 15.5484 1.8920 30.7550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 2 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 3 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 4 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 5 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 6 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 7 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 8 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 9 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 10 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 11 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 12 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 13 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 14 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 19 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 20 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 21 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6475 847.2346 863.6665 Red. masses -- 2.7127 1.5549 1.3080 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6755 0.5540 20.6851 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 0.04 -0.01 0.01 2 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 0.05 -0.02 0.01 3 6 0.05 0.11 -0.05 0.02 0.07 0.02 0.05 0.02 0.01 4 6 0.04 0.01 -0.07 0.05 -0.04 0.09 0.04 0.01 0.01 5 1 0.05 0.04 -0.10 0.26 0.02 0.06 -0.27 -0.03 -0.17 6 1 0.26 -0.09 -0.12 0.46 0.16 0.33 0.14 -0.01 0.03 7 1 0.26 0.09 -0.12 -0.46 0.16 -0.33 0.14 0.01 0.03 8 1 0.05 -0.04 -0.10 -0.26 0.02 -0.06 -0.27 0.03 -0.17 9 6 -0.08 0.16 0.14 0.07 -0.02 0.00 -0.07 0.03 -0.01 10 1 -0.32 0.40 0.07 -0.11 -0.01 0.01 0.14 -0.17 0.06 11 1 -0.06 -0.09 -0.14 0.14 -0.02 -0.16 -0.07 0.25 0.20 12 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 -0.07 -0.03 -0.01 13 1 -0.32 -0.40 0.07 0.11 -0.01 -0.01 0.14 0.17 0.06 14 1 -0.06 0.09 -0.14 -0.14 -0.02 0.16 -0.07 -0.25 0.20 15 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 16 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.03 17 6 -0.01 0.00 0.00 0.01 -0.03 0.02 0.02 0.01 0.03 18 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.08 -0.04 0.08 0.00 -0.04 0.00 -0.34 0.13 -0.27 21 1 0.08 0.04 0.08 0.00 -0.04 0.00 -0.34 -0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8343 902.4652 915.4809 Red. masses -- 8.3367 3.5740 2.5863 Frc consts -- 3.9242 1.7150 1.2771 IR Inten -- 4.5943 135.7918 13.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 2 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 3 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 4 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 5 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 6 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 7 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 8 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 9 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 10 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 11 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 12 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 13 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 14 1 0.00 -0.08 -0.01 0.14 -0.10 -0.13 -0.18 0.16 0.14 15 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 16 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 17 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 18 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 19 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 21 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0471 983.4942 988.9935 Red. masses -- 1.4660 1.7896 1.2804 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.2999 5.7648 4.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 2 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 3 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 4 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 5 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 6 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 7 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 8 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 9 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 10 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 11 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 12 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 13 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 14 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 17 6 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 21 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 22 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4556 1029.0858 1053.0651 Red. masses -- 1.6596 2.6730 1.8128 Frc consts -- 1.0262 1.6679 1.1844 IR Inten -- 1.7064 2.4744 7.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 2 6 0.04 0.07 0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 3 6 -0.04 0.07 -0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 4 6 0.00 -0.05 0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 5 1 0.37 0.05 0.07 -0.23 0.06 0.04 0.02 0.01 0.07 6 1 -0.44 -0.02 -0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 7 1 0.44 -0.02 0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 8 1 -0.37 0.05 -0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 9 6 0.04 -0.03 -0.08 0.04 0.15 -0.05 0.07 0.01 0.13 10 1 0.16 -0.02 -0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 11 1 -0.02 -0.03 0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 12 6 -0.04 -0.03 0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 13 1 -0.16 -0.02 0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 14 1 0.02 -0.03 -0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 15 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 16 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 17 6 0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 -0.05 0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 21 1 -0.10 -0.05 -0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0495 1084.0486 1114.5830 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4598 35.3654 0.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 2 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 3 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 4 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 5 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 6 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 7 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 8 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 9 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 10 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 11 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 12 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 13 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 14 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 15 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 16 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 19 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 21 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0423 1192.3963 1236.3679 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0505 2.0905 19.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.01 0.02 -0.01 0.01 0.02 0.00 2 6 0.03 0.04 -0.06 0.00 0.00 0.02 -0.04 0.01 -0.03 3 6 -0.03 0.04 0.06 0.00 0.00 0.02 -0.04 -0.01 -0.03 4 6 0.01 -0.04 -0.03 0.01 -0.02 -0.01 0.01 -0.02 0.00 5 1 -0.07 -0.36 0.21 0.08 0.41 -0.23 0.02 0.18 -0.10 6 1 0.28 0.05 -0.47 -0.25 -0.02 0.32 0.02 0.03 0.12 7 1 -0.28 0.05 0.47 -0.25 0.02 0.32 0.02 -0.03 0.12 8 1 0.07 -0.36 -0.21 0.08 -0.41 -0.23 0.02 -0.18 -0.10 9 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.04 10 1 0.03 0.05 -0.03 0.15 0.27 -0.12 -0.18 -0.23 0.14 11 1 0.04 0.11 -0.01 -0.03 0.00 0.03 0.29 0.43 -0.24 12 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.04 13 1 -0.03 0.05 0.03 0.15 -0.27 -0.12 -0.18 0.23 0.14 14 1 -0.04 0.11 0.01 -0.03 0.00 0.03 0.29 -0.43 -0.24 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 16 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.03 0.01 -0.03 -0.06 -0.02 -0.01 0.08 0.04 0.00 21 1 0.03 0.01 0.03 -0.06 0.02 -0.01 0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9079 1291.2306 1318.7735 Red. masses -- 7.5846 1.0896 1.9935 Frc consts -- 7.1725 1.0703 2.0427 IR Inten -- 254.4448 1.4087 3.5686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 2 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 3 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 4 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 5 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 6 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 7 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.04 -0.01 -0.03 8 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 9 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.12 -0.04 10 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 11 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 12 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 13 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 14 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 17 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 19 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 21 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1340.4110 1371.5980 1407.2429 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5788 0.4874 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 2 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 3 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 4 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 5 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.06 0.39 -0.25 6 1 -0.01 0.00 0.00 -0.18 0.01 0.27 0.18 0.05 -0.32 7 1 0.01 0.00 0.00 0.18 0.01 -0.27 -0.18 0.05 0.32 8 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.06 0.39 0.25 9 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 10 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.24 -0.06 11 1 0.02 0.02 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 12 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 13 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.24 0.06 14 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 17 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 18 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.58 -0.23 0.00 0.02 -0.01 0.02 0.03 -0.01 21 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7069 1482.4191 1516.1178 Red. masses -- 3.0454 1.9540 1.1118 Frc consts -- 3.7036 2.5300 1.5058 IR Inten -- 26.2580 3.3218 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 2 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 3 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 4 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 5 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 6 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 7 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 8 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 9 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 10 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 11 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 12 6 0.00 0.07 0.00 0.01 0.04 -0.01 -0.03 -0.04 0.03 13 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 14 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 15 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 21 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5162 1558.3341 1589.4496 Red. masses -- 1.3475 2.6247 3.3583 Frc consts -- 1.8719 3.7553 4.9988 IR Inten -- 7.8780 3.2421 9.4533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.03 0.02 0.21 -0.07 -0.08 -0.11 0.20 2 6 0.00 0.02 -0.02 -0.03 -0.08 0.05 0.09 0.08 -0.19 3 6 0.01 -0.02 -0.02 -0.03 0.08 0.05 -0.09 0.08 0.19 4 6 0.00 0.08 0.03 0.02 -0.21 -0.07 0.08 -0.11 -0.20 5 1 0.02 0.08 -0.07 -0.03 -0.21 0.19 0.00 0.44 -0.11 6 1 -0.01 0.02 -0.03 -0.01 -0.08 0.08 -0.17 0.09 0.23 7 1 -0.01 -0.02 -0.03 -0.01 0.08 0.08 0.17 0.09 -0.23 8 1 0.02 -0.08 -0.07 -0.03 0.21 0.19 0.00 0.44 0.11 9 6 -0.04 0.04 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.02 10 1 0.42 -0.23 0.08 0.42 -0.07 0.00 0.25 -0.02 -0.04 11 1 0.05 -0.25 -0.41 0.10 -0.10 -0.35 0.04 -0.08 -0.15 12 6 -0.04 -0.04 0.03 -0.03 0.01 0.02 -0.01 0.00 0.02 13 1 0.42 0.23 0.08 0.42 0.07 0.00 -0.25 -0.02 0.04 14 1 0.05 0.25 -0.41 0.10 0.10 -0.35 -0.04 -0.08 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.02 0.05 0.03 0.03 -0.10 -0.03 0.00 -0.02 21 1 -0.05 0.02 0.05 0.03 -0.03 -0.10 0.03 0.00 0.02 22 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8634 1913.3645 3034.4561 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0265 271.4834 16.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 7 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 10 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 11 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 13 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 14 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 15 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 21 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6133 3076.2728 3095.5026 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8546 9.0373 30.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 10 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 11 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 12 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 13 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 14 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4260 3189.8672 3200.6292 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6075 1.0671 10.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 4 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 5 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.39 6 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 7 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 8 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.40 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 21 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0472 3250.6599 3265.0297 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6833 0.8539 0.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 7 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 8 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.25 0.42 0.50 0.25 -0.42 -0.50 21 1 0.00 0.00 0.00 0.26 0.42 -0.51 0.25 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.399442128.888132790.64448 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.4 (Joules/Mol) 113.73957 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.80 170.25 181.47 236.76 252.48 (Kelvin) 300.15 348.68 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.68 1093.16 1171.63 1206.63 1218.98 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.62 1515.12 1529.49 1559.70 1603.63 1707.89 1715.59 1778.86 1822.80 1857.79 1897.42 1928.55 1973.42 2024.71 2067.10 2132.87 2181.35 2209.26 2242.09 2286.86 2667.29 2752.90 4365.90 4389.15 4426.06 4453.73 4583.11 4589.50 4604.99 4621.41 4676.97 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187777D-66 -66.726358 -153.643117 Total V=0 0.441803D+17 16.645229 38.327056 Vib (Bot) 0.189777D-80 -80.721756 -185.868713 Vib (Bot) 1 0.346284D+01 0.539432 1.242088 Vib (Bot) 2 0.172764D+01 0.237452 0.546754 Vib (Bot) 3 0.161790D+01 0.208951 0.481127 Vib (Bot) 4 0.122682D+01 0.088782 0.204428 Vib (Bot) 5 0.114633D+01 0.059310 0.136565 Vib (Bot) 6 0.952608D+00 -0.021086 -0.048552 Vib (Bot) 7 0.808242D+00 -0.092459 -0.212894 Vib (Bot) 8 0.500172D+00 -0.300880 -0.692803 Vib (Bot) 9 0.432822D+00 -0.363690 -0.837428 Vib (Bot) 10 0.424915D+00 -0.371698 -0.855867 Vib (Bot) 11 0.295427D+00 -0.529550 -1.219334 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260338 Vib (Bot) 13 0.253484D+00 -0.596049 -1.372455 Vib (Bot) 14 0.248454D+00 -0.604753 -1.392496 Vib (V=0) 0.446509D+03 2.649830 6.101460 Vib (V=0) 1 0.399875D+01 0.601924 1.385981 Vib (V=0) 2 0.229853D+01 0.361451 0.832272 Vib (V=0) 3 0.219340D+01 0.341117 0.785451 Vib (V=0) 4 0.182480D+01 0.261215 0.601470 Vib (V=0) 5 0.175063D+01 0.243194 0.559975 Vib (V=0) 6 0.157585D+01 0.197516 0.454797 Vib (V=0) 7 0.145040D+01 0.161487 0.371837 Vib (V=0) 8 0.120723D+01 0.081789 0.188327 Vib (V=0) 9 0.116131D+01 0.064949 0.149552 Vib (V=0) 10 0.115617D+01 0.063020 0.145109 Vib (V=0) 11 0.108076D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105946D+07 6.025083 13.873266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004015 0.000005083 0.000001691 2 6 0.000004939 0.000000327 -0.000001635 3 6 0.000000690 -0.000001082 -0.000001185 4 6 0.000007008 0.000001322 0.000001131 5 1 0.000005947 0.000006569 -0.000002477 6 1 0.000002169 -0.000001166 -0.000000019 7 1 0.000002426 -0.000000301 -0.000000028 8 1 0.000005766 0.000006299 -0.000002412 9 6 0.000002629 -0.000004525 0.000001100 10 1 0.000001296 -0.000007647 0.000000738 11 1 0.000006384 -0.000007460 0.000001191 12 6 0.000004284 -0.000006167 0.000001127 13 1 -0.000000618 -0.000009406 0.000001993 14 1 0.000007582 -0.000007808 0.000001144 15 6 -0.000006257 0.000005311 -0.000001636 16 6 -0.000009239 -0.000001309 0.000000618 17 6 -0.000002828 -0.000001423 0.000000307 18 6 -0.000005382 0.000005668 -0.000002051 19 8 -0.000005154 0.000009288 0.000000781 20 1 -0.000005814 -0.000002811 0.000001196 21 1 -0.000007105 -0.000002778 0.000000980 22 8 -0.000006585 0.000007323 -0.000001403 23 8 -0.000006152 0.000006693 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009406 RMS 0.000004491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002516 RMS 0.000000431 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02082 0.00072 0.00226 0.00521 0.00673 Eigenvalues --- 0.00859 0.01003 0.01337 0.01486 0.01532 Eigenvalues --- 0.01636 0.01737 0.01918 0.01956 0.02403 Eigenvalues --- 0.02453 0.02707 0.02791 0.03133 0.03167 Eigenvalues --- 0.03703 0.03930 0.03999 0.04179 0.04181 Eigenvalues --- 0.04554 0.05187 0.05237 0.05894 0.06477 Eigenvalues --- 0.06860 0.09009 0.09466 0.10338 0.11210 Eigenvalues --- 0.11935 0.12158 0.14275 0.16250 0.19140 Eigenvalues --- 0.20230 0.23112 0.24034 0.24545 0.25480 Eigenvalues --- 0.27655 0.29889 0.31849 0.32714 0.32780 Eigenvalues --- 0.33059 0.33574 0.34982 0.35898 0.35937 Eigenvalues --- 0.36065 0.36141 0.37349 0.40435 0.41516 Eigenvalues --- 0.42590 0.83032 0.91309 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D2 D11 1 -0.53023 -0.52024 0.14701 -0.14621 0.14314 D95 D37 D5 D32 D13 1 -0.13982 -0.13514 -0.13421 0.13286 0.12855 Angle between quadratic step and forces= 73.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00000 0.00000 0.00001 0.00001 2.62908 R2 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R6 4.28645 0.00000 0.00000 0.00009 0.00009 4.28654 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R10 4.28667 0.00000 0.00000 -0.00013 -0.00013 4.28654 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R15 8.84304 0.00000 0.00000 0.00019 0.00019 8.84323 R16 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R17 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R18 6.30202 0.00000 0.00000 -0.00034 -0.00034 6.30168 R19 6.49861 0.00000 0.00000 -0.00037 -0.00037 6.49823 R20 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R21 2.64572 0.00000 0.00000 -0.00002 -0.00002 2.64570 R22 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R23 2.63423 0.00000 0.00000 0.00001 0.00001 2.63424 R24 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R25 2.79586 0.00000 0.00000 -0.00001 -0.00001 2.79585 R26 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R27 2.64568 0.00000 0.00000 0.00002 0.00002 2.64570 R28 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A2 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A5 2.08742 0.00000 0.00000 0.00002 0.00002 2.08744 A6 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A7 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A8 1.72161 0.00000 0.00000 0.00001 0.00001 1.72161 A9 1.64607 0.00000 0.00000 -0.00004 -0.00004 1.64603 A10 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A11 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08744 A12 1.72760 0.00000 0.00000 0.00002 0.00002 1.72762 A13 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A14 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A15 1.64596 0.00000 0.00000 0.00007 0.00007 1.64603 A16 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A19 1.92920 0.00000 0.00000 0.00002 0.00002 1.92922 A20 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A21 1.96825 0.00000 0.00000 0.00001 0.00001 1.96825 A22 1.84464 0.00000 0.00000 0.00001 0.00001 1.84465 A23 1.94084 0.00000 0.00000 -0.00001 -0.00001 1.94082 A24 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A25 1.39271 0.00000 0.00000 -0.00010 -0.00010 1.39262 A26 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A27 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A28 1.86739 0.00000 0.00000 0.00002 0.00002 1.86741 A29 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A30 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A31 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A32 1.26616 0.00000 0.00000 0.00011 0.00011 1.26627 A33 1.41538 0.00000 0.00000 0.00012 0.00012 1.41551 A34 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A35 2.28242 0.00000 0.00000 0.00000 0.00000 2.28241 A36 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A37 1.70823 0.00000 0.00000 -0.00002 -0.00002 1.70821 A38 1.86995 0.00000 0.00000 0.00003 0.00003 1.86998 A39 1.56650 0.00000 0.00000 0.00002 0.00002 1.56653 A40 2.64684 0.00000 0.00000 0.00004 0.00004 2.64688 A41 0.97469 0.00000 0.00000 0.00002 0.00002 0.97471 A42 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A43 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A44 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A45 1.87001 0.00000 0.00000 -0.00003 -0.00003 1.86998 A46 1.70819 0.00000 0.00000 0.00001 0.00001 1.70821 A47 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A48 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A49 2.21085 0.00000 0.00000 0.00001 0.00001 2.21086 A50 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A51 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A52 2.28240 0.00000 0.00000 0.00001 0.00001 2.28241 A53 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A54 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A55 0.93076 0.00000 0.00000 0.00004 0.00004 0.93080 D1 2.96663 0.00000 0.00000 -0.00004 -0.00004 2.96658 D2 -0.61777 0.00000 0.00000 0.00001 0.00001 -0.61776 D3 1.13137 0.00000 0.00000 -0.00004 -0.00004 1.13133 D4 0.07866 0.00000 0.00000 -0.00004 -0.00004 0.07862 D5 2.77745 0.00000 0.00000 0.00001 0.00001 2.77746 D6 -1.75660 0.00000 0.00000 -0.00004 -0.00004 -1.75664 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.88881 0.00000 0.00000 0.00003 0.00003 -2.88878 D9 2.88875 0.00000 0.00000 0.00003 0.00003 2.88878 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.58493 0.00000 0.00000 -0.00016 -0.00016 0.58477 D12 2.76967 0.00000 0.00000 -0.00017 -0.00017 2.76950 D13 -1.51315 0.00000 0.00000 -0.00017 -0.00017 -1.51332 D14 -2.98938 0.00000 0.00000 -0.00010 -0.00010 -2.98948 D15 -0.80464 0.00000 0.00000 -0.00012 -0.00012 -0.80476 D16 1.19572 0.00000 0.00000 -0.00012 -0.00012 1.19560 D17 -1.21075 0.00000 0.00000 -0.00012 -0.00012 -1.21087 D18 0.97399 0.00000 0.00000 -0.00013 -0.00013 0.97386 D19 2.97435 0.00000 0.00000 -0.00013 -0.00013 2.97422 D20 -0.98308 0.00000 0.00000 -0.00002 -0.00002 -0.98309 D21 0.95629 0.00000 0.00000 -0.00002 -0.00002 0.95627 D22 3.05585 0.00000 0.00000 -0.00002 -0.00002 3.05583 D23 -3.10070 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D24 -1.16133 0.00000 0.00000 -0.00002 -0.00002 -1.16135 D25 0.93823 0.00000 0.00000 -0.00002 -0.00002 0.93821 D26 1.12690 0.00000 0.00000 0.00000 0.00000 1.12690 D27 3.06627 0.00000 0.00000 -0.00001 -0.00001 3.06626 D28 -1.11736 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D29 -2.96654 0.00000 0.00000 -0.00005 -0.00005 -2.96659 D30 -0.07858 0.00000 0.00000 -0.00004 -0.00004 -0.07862 D31 0.61772 0.00000 0.00000 0.00004 0.00004 0.61776 D32 -2.77751 0.00000 0.00000 0.00005 0.00005 -2.77746 D33 -1.13128 0.00000 0.00000 -0.00004 -0.00004 -1.13133 D34 1.75667 0.00000 0.00000 -0.00003 -0.00003 1.75664 D35 -2.76932 0.00000 0.00000 -0.00019 -0.00019 -2.76950 D36 1.51351 0.00000 0.00000 -0.00019 -0.00019 1.51332 D37 -0.58459 0.00000 0.00000 -0.00019 -0.00019 -0.58477 D38 0.80485 0.00000 0.00000 -0.00010 -0.00010 0.80475 D39 -1.19550 0.00000 0.00000 -0.00011 -0.00011 -1.19561 D40 2.98958 0.00000 0.00000 -0.00010 -0.00010 2.98948 D41 -0.97373 0.00000 0.00000 -0.00013 -0.00013 -0.97386 D42 -2.97408 0.00000 0.00000 -0.00014 -0.00014 -2.97422 D43 1.21100 0.00000 0.00000 -0.00013 -0.00013 1.21087 D44 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D45 0.98311 0.00000 0.00000 -0.00001 -0.00001 0.98309 D46 -3.05581 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D47 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D48 3.10072 0.00000 0.00000 -0.00001 -0.00001 3.10071 D49 -0.93820 0.00000 0.00000 -0.00001 -0.00001 -0.93821 D50 -3.06626 0.00000 0.00000 0.00000 0.00000 -3.06626 D51 -1.12690 0.00000 0.00000 0.00000 0.00000 -1.12690 D52 1.11737 0.00000 0.00000 0.00000 0.00000 1.11737 D53 0.30535 0.00000 0.00000 0.00000 0.00000 0.30535 D54 2.32002 0.00000 0.00000 -0.00001 -0.00001 2.32001 D55 -1.89483 0.00000 0.00000 -0.00002 -0.00002 -1.89484 D56 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D57 -2.17866 0.00000 0.00000 0.00025 0.00025 -2.17841 D58 2.07454 0.00000 0.00000 0.00025 0.00025 2.07479 D59 2.17817 0.00000 0.00000 0.00024 0.00024 2.17841 D60 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D61 -2.03025 0.00000 0.00000 0.00026 0.00026 -2.02999 D62 -2.07503 0.00000 0.00000 0.00024 0.00024 -2.07478 D63 2.02973 0.00000 0.00000 0.00027 0.00027 2.02999 D64 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D65 1.19645 0.00000 0.00000 -0.00009 -0.00009 1.19636 D66 -1.16377 0.00000 0.00000 0.00001 0.00001 -1.16376 D67 -1.45403 0.00000 0.00000 0.00000 0.00000 -1.45403 D68 1.03644 0.00000 0.00000 -0.00001 -0.00001 1.03643 D69 0.74618 0.00000 0.00000 -0.00002 -0.00002 0.74616 D70 3.10478 0.00000 0.00000 0.00000 0.00000 3.10477 D71 2.81451 0.00000 0.00000 -0.00001 -0.00001 2.81450 D72 0.76216 0.00000 0.00000 0.00001 0.00001 0.76217 D73 1.81819 0.00000 0.00000 -0.00001 -0.00001 1.81817 D74 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D75 0.75933 0.00000 0.00000 -0.00002 -0.00002 0.75931 D76 -0.09667 0.00000 0.00000 -0.00002 -0.00002 -0.09669 D77 -2.79978 0.00000 0.00000 0.00002 0.00002 -2.79976 D78 -1.29536 0.00000 0.00000 0.00001 0.00001 -1.29535 D79 -2.37366 0.00000 0.00000 -0.00001 -0.00001 -2.37367 D80 3.05353 0.00000 0.00000 -0.00001 -0.00001 3.05352 D81 0.35041 0.00000 0.00000 0.00003 0.00003 0.35044 D82 0.15977 0.00000 0.00000 0.00001 0.00001 0.15978 D83 -2.98949 0.00000 0.00000 0.00000 0.00000 -2.98948 D84 0.35277 0.00000 0.00000 0.00003 0.00003 0.35281 D85 -2.77916 0.00000 0.00000 0.00004 0.00004 -2.77912 D86 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D87 -1.82096 0.00000 0.00000 0.00003 0.00003 -1.82093 D88 1.79681 0.00000 0.00000 0.00001 0.00001 1.79682 D89 -2.69343 0.00000 0.00000 -0.00002 -0.00002 -2.69345 D90 0.92434 0.00000 0.00000 -0.00004 -0.00004 0.92431 D91 1.82091 0.00000 0.00000 0.00002 0.00002 1.82093 D92 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D93 -2.66543 0.00000 0.00000 0.00000 0.00000 -2.66543 D94 -1.79680 0.00000 0.00000 -0.00002 -0.00002 -1.79682 D95 2.66545 0.00000 0.00000 -0.00002 -0.00002 2.66543 D96 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D97 -1.83765 0.00000 0.00000 0.00002 0.00002 -1.83764 D98 1.29532 0.00000 0.00000 0.00003 0.00003 1.29535 D99 0.09669 0.00000 0.00000 -0.00001 -0.00001 0.09669 D100 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D101 2.79975 0.00000 0.00000 0.00001 0.00001 2.79976 D102 -0.35046 0.00000 0.00000 0.00002 0.00002 -0.35044 D103 -0.15978 0.00000 0.00000 0.00000 0.00000 -0.15978 D104 2.98950 0.00000 0.00000 -0.00001 -0.00001 2.98948 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-9.966983D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2683 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2684 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,22) 4.6795 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0951 -DE/DX = 0.0 ! ! R17 R(12,14) 1.098 -DE/DX = 0.0 ! ! R18 R(13,16) 3.3349 -DE/DX = 0.0 ! ! R19 R(13,20) 3.4389 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4001 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R23 R(16,17) 1.394 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R27 R(18,19) 1.4 -DE/DX = 0.0 ! ! R28 R(18,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5081 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0945 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7786 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.9666 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6004 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9859 -DE/DX = 0.0 ! ! A7 A(6,2,12) 116.6238 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.6408 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.3131 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9666 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6038 -DE/DX = 0.0 ! ! A12 A(4,3,16) 98.9843 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.6237 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.6415 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.3064 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5088 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7789 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.0932 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.535 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.9958 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.7722 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6903 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.2017 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.304 -DE/DX = 0.0 ! ! A25 A(9,10,22) 79.7966 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.7731 -DE/DX = 0.0 ! ! A27 A(2,12,13) 110.5368 -DE/DX = 0.0 ! ! A28 A(2,12,14) 106.9937 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.2008 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.3037 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6909 -DE/DX = 0.0 ! ! A32 A(12,13,16) 72.5456 -DE/DX = 0.0 ! ! A33 A(12,13,20) 81.0955 -DE/DX = 0.0 ! ! A34 A(16,15,19) 107.438 -DE/DX = 0.0 ! ! A35 A(16,15,22) 130.7728 -DE/DX = 0.0 ! ! A36 A(19,15,22) 121.7875 -DE/DX = 0.0 ! ! A37 A(3,16,15) 97.8741 -DE/DX = 0.0 ! ! A38 A(3,16,17) 107.1404 -DE/DX = 0.0 ! ! A39 A(3,16,20) 89.7539 -DE/DX = 0.0 ! ! A40 A(13,16,15) 151.653 -DE/DX = 0.0 ! ! A41 A(13,16,17) 55.8455 -DE/DX = 0.0 ! ! A42 A(15,16,17) 107.4971 -DE/DX = 0.0 ! ! A43 A(15,16,20) 120.0192 -DE/DX = 0.0 ! ! A44 A(17,16,20) 126.6739 -DE/DX = 0.0 ! ! A45 A(2,17,16) 107.1436 -DE/DX = 0.0 ! ! A46 A(2,17,18) 97.8723 -DE/DX = 0.0 ! ! A47 A(2,17,21) 89.7552 -DE/DX = 0.0 ! ! A48 A(16,17,18) 107.497 -DE/DX = 0.0 ! ! A49 A(16,17,21) 126.6725 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.0193 -DE/DX = 0.0 ! ! A51 A(17,18,19) 107.4381 -DE/DX = 0.0 ! ! A52 A(17,18,23) 130.7721 -DE/DX = 0.0 ! ! A53 A(19,18,23) 121.788 -DE/DX = 0.0 ! ! A54 A(15,19,18) 109.284 -DE/DX = 0.0 ! ! A55 A(10,22,15) 53.3287 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.9753 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -35.3957 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 64.8228 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 4.5069 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 159.1359 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.6456 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0022 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.5166 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.5133 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) 33.5139 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 158.6904 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -86.6973 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -171.279 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -46.1025 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 68.5097 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) -69.3708 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) 55.8057 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) 170.4179 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -56.3261 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 54.7913 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) 175.0872 -DE/DX = 0.0 ! ! D23 D(6,2,17,16) -177.6569 -DE/DX = 0.0 ! ! D24 D(6,2,17,18) -66.5394 -DE/DX = 0.0 ! ! D25 D(6,2,17,21) 53.7565 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) 64.5666 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 175.6841 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) -64.02 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -169.9702 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -4.5026 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 35.3927 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) -159.1397 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -64.8178 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) 100.6498 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -158.6702 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 86.718 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) -33.4945 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 46.1148 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -68.497 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 171.2905 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) -55.7907 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) -170.4024 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) 69.3851 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -54.7895 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) 56.3279 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) -175.0852 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 66.541 -DE/DX = 0.0 ! ! D48 D(7,3,16,17) 177.6584 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -53.7547 -DE/DX = 0.0 ! ! D50 D(9,3,16,15) -175.6839 -DE/DX = 0.0 ! ! D51 D(9,3,16,17) -64.5665 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) 64.0204 -DE/DX = 0.0 ! ! D53 D(3,9,10,22) 17.4953 -DE/DX = 0.0 ! ! D54 D(11,9,10,22) 132.9272 -DE/DX = 0.0 ! ! D55 D(12,9,10,22) -108.5655 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) -0.0128 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -124.8278 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 118.8623 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 124.7998 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0151 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.325 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -118.8903 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.2948 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0151 -DE/DX = 0.0 ! ! D65 D(9,10,22,15) 68.5514 -DE/DX = 0.0 ! ! D66 D(2,12,13,16) -66.6789 -DE/DX = 0.0 ! ! D67 D(2,12,13,20) -83.3098 -DE/DX = 0.0 ! ! D68 D(9,12,13,16) 59.3838 -DE/DX = 0.0 ! ! D69 D(9,12,13,20) 42.7529 -DE/DX = 0.0 ! ! D70 D(14,12,13,16) 177.8905 -DE/DX = 0.0 ! ! D71 D(14,12,13,20) 161.2596 -DE/DX = 0.0 ! ! D72 D(12,13,16,15) 43.6684 -DE/DX = 0.0 ! ! D73 D(12,13,16,17) 104.1744 -DE/DX = 0.0 ! ! D74 D(19,15,16,3) 105.2886 -DE/DX = 0.0 ! ! D75 D(19,15,16,13) 43.5066 -DE/DX = 0.0 ! ! D76 D(19,15,16,17) -5.5387 -DE/DX = 0.0 ! ! D77 D(19,15,16,20) -160.4159 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) -74.2186 -DE/DX = 0.0 ! ! D79 D(22,15,16,13) -136.0006 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 174.9541 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 20.0769 -DE/DX = 0.0 ! ! D82 D(16,15,19,18) 9.154 -DE/DX = 0.0 ! ! D83 D(22,15,19,18) -171.285 -DE/DX = 0.0 ! ! D84 D(16,15,22,10) 20.2125 -DE/DX = 0.0 ! ! D85 D(19,15,22,10) -159.2344 -DE/DX = 0.0 ! ! D86 D(3,16,17,2) -0.0016 -DE/DX = 0.0 ! ! D87 D(3,16,17,18) -104.3331 -DE/DX = 0.0 ! ! D88 D(3,16,17,21) 102.9498 -DE/DX = 0.0 ! ! D89 D(13,16,17,18) -154.322 -DE/DX = 0.0 ! ! D90 D(13,16,17,21) 52.9609 -DE/DX = 0.0 ! ! D91 D(15,16,17,2) 104.3306 -DE/DX = 0.0 ! ! D92 D(15,16,17,18) -0.0009 -DE/DX = 0.0 ! ! D93 D(15,16,17,21) -152.718 -DE/DX = 0.0 ! ! D94 D(20,16,17,2) -102.9492 -DE/DX = 0.0 ! ! D95 D(20,16,17,18) 152.7192 -DE/DX = 0.0 ! ! D96 D(20,16,17,21) 0.0021 -DE/DX = 0.0 ! ! D97 D(2,17,18,19) -105.2898 -DE/DX = 0.0 ! ! D98 D(2,17,18,23) 74.2162 -DE/DX = 0.0 ! ! D99 D(16,17,18,19) 5.5402 -DE/DX = 0.0 ! ! D100 D(16,17,18,23) -174.9538 -DE/DX = 0.0 ! ! D101 D(21,17,18,19) 160.4141 -DE/DX = 0.0 ! ! D102 D(21,17,18,23) -20.0799 -DE/DX = 0.0 ! ! D103 D(17,18,19,15) -9.1545 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 16:54:11 2013.