Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7736. 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: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=ful l gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------ endo_pdt_opt_631Gd ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60087 -0.67134 1.46947 C 0.72416 -1.30242 0.09846 C 0.72374 1.30232 0.09961 C 0.60064 0.66999 1.47008 C -0.42778 -0.77925 -0.8027 H -0.40525 -1.23332 -1.81094 C -0.42774 0.77956 -0.80235 H -0.40439 1.23411 -1.81038 H 0.7065 2.40833 0.14574 H 0.70733 -2.40847 0.14367 C 2.04019 0.77374 -0.53599 H 2.15675 1.16661 -1.55971 H 2.90143 1.15584 0.04031 C 2.04014 -0.77284 -0.53723 H 2.15569 -1.164 -1.56177 H 2.90193 -1.15595 0.03751 O -1.72256 -1.15204 -0.28318 O -1.72287 1.15204 -0.28373 C -2.32546 0.00006 0.33548 H -3.38849 -0.00012 0.05976 H -2.1065 0.00021 1.41252 H 0.52259 1.30848 2.33537 H 0.5233 -1.31065 2.33421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3413 estimate D2E/DX2 ! ! R3 R(1,23) 1.0782 estimate D2E/DX2 ! ! R4 R(2,5) 1.5533 estimate D2E/DX2 ! ! R5 R(2,10) 1.1071 estimate D2E/DX2 ! ! R6 R(2,14) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.5533 estimate D2E/DX2 ! ! R9 R(3,9) 1.1071 estimate D2E/DX2 ! ! R10 R(3,11) 1.5545 estimate D2E/DX2 ! ! R11 R(4,22) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.106 estimate D2E/DX2 ! ! R13 R(5,7) 1.5588 estimate D2E/DX2 ! ! R14 R(5,17) 1.4441 estimate D2E/DX2 ! ! R15 R(7,8) 1.106 estimate D2E/DX2 ! ! R16 R(7,18) 1.444 estimate D2E/DX2 ! ! R17 R(11,12) 1.1027 estimate D2E/DX2 ! ! R18 R(11,13) 1.1045 estimate D2E/DX2 ! ! R19 R(11,14) 1.5466 estimate D2E/DX2 ! ! R20 R(14,15) 1.1027 estimate D2E/DX2 ! ! R21 R(14,16) 1.1044 estimate D2E/DX2 ! ! R22 R(17,19) 1.44 estimate D2E/DX2 ! ! R23 R(18,19) 1.44 estimate D2E/DX2 ! ! R24 R(19,20) 1.0982 estimate D2E/DX2 ! ! R25 R(19,21) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6558 estimate D2E/DX2 ! ! A2 A(2,1,23) 119.0049 estimate D2E/DX2 ! ! A3 A(4,1,23) 126.3393 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.936 estimate D2E/DX2 ! ! A5 A(1,2,10) 112.2181 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.2888 estimate D2E/DX2 ! ! A7 A(5,2,10) 110.4214 estimate D2E/DX2 ! ! A8 A(5,2,14) 106.0116 estimate D2E/DX2 ! ! A9 A(10,2,14) 111.7112 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.9483 estimate D2E/DX2 ! ! A11 A(4,3,9) 112.2205 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.2716 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.4183 estimate D2E/DX2 ! ! A14 A(7,3,11) 106.0178 estimate D2E/DX2 ! ! A15 A(9,3,11) 111.7108 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6541 estimate D2E/DX2 ! ! A17 A(1,4,22) 126.3392 estimate D2E/DX2 ! ! A18 A(3,4,22) 119.0067 estimate D2E/DX2 ! ! A19 A(2,5,6) 112.0544 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.6737 estimate D2E/DX2 ! ! A21 A(2,5,17) 111.6706 estimate D2E/DX2 ! ! A22 A(6,5,7) 114.2524 estimate D2E/DX2 ! ! A23 A(6,5,17) 103.9009 estimate D2E/DX2 ! ! A24 A(7,5,17) 104.957 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.6761 estimate D2E/DX2 ! ! A26 A(3,7,8) 112.0406 estimate D2E/DX2 ! ! A27 A(3,7,18) 111.6869 estimate D2E/DX2 ! ! A28 A(5,7,8) 114.2531 estimate D2E/DX2 ! ! A29 A(5,7,18) 104.9524 estimate D2E/DX2 ! ! A30 A(8,7,18) 103.9015 estimate D2E/DX2 ! ! A31 A(3,11,12) 110.3631 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.2317 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8972 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1845 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.8266 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2671 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.9004 estimate D2E/DX2 ! ! A38 A(2,14,15) 110.3528 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.2443 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8214 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2701 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1813 estimate D2E/DX2 ! ! A43 A(5,17,19) 108.8703 estimate D2E/DX2 ! ! A44 A(7,18,19) 108.869 estimate D2E/DX2 ! ! A45 A(17,19,18) 106.2662 estimate D2E/DX2 ! ! A46 A(17,19,20) 107.2944 estimate D2E/DX2 ! ! A47 A(17,19,21) 109.7378 estimate D2E/DX2 ! ! A48 A(18,19,20) 107.2915 estimate D2E/DX2 ! ! A49 A(18,19,21) 109.7498 estimate D2E/DX2 ! ! A50 A(20,19,21) 116.0318 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -56.6927 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.2815 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.6501 estimate D2E/DX2 ! ! D4 D(23,1,2,5) 123.3107 estimate D2E/DX2 ! ! D5 D(23,1,2,10) 0.7219 estimate D2E/DX2 ! ! D6 D(23,1,2,14) -122.3465 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0015 estimate D2E/DX2 ! ! D8 D(2,1,4,22) 179.9863 estimate D2E/DX2 ! ! D9 D(23,1,4,3) 179.9948 estimate D2E/DX2 ! ! D10 D(23,1,4,22) -0.0174 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -178.2242 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 53.7868 estimate D2E/DX2 ! ! D13 D(1,2,5,17) -62.1263 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -54.5608 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 177.4502 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 61.5371 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 66.6047 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -61.3843 estimate D2E/DX2 ! ! D19 D(14,2,5,17) -177.2975 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.7139 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.2269 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.3926 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 61.5753 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -60.9377 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -177.3182 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.0945 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.3926 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -56.9879 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 56.684 estimate D2E/DX2 ! ! D30 D(7,3,4,22) -123.3047 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.2791 estimate D2E/DX2 ! ! D32 D(9,3,4,22) -0.7097 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.6633 estimate D2E/DX2 ! ! D34 D(11,3,4,22) 122.348 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -53.7437 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 178.2751 estimate D2E/DX2 ! ! D37 D(4,3,7,18) 62.1748 estimate D2E/DX2 ! ! D38 D(9,3,7,5) -177.4164 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 54.6024 estimate D2E/DX2 ! ! D40 D(9,3,7,18) -61.4978 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 61.4166 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -66.5646 estimate D2E/DX2 ! ! D43 D(11,3,7,18) 177.3352 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.3004 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.3167 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7762 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 61.0022 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 177.3851 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -61.522 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.328 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 57.0549 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.1478 estimate D2E/DX2 ! ! D53 D(2,5,7,3) -0.029 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 126.7133 estimate D2E/DX2 ! ! D55 D(2,5,7,18) -120.1414 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -126.7873 estimate D2E/DX2 ! ! D57 D(6,5,7,8) -0.0451 estimate D2E/DX2 ! ! D58 D(6,5,7,18) 113.1003 estimate D2E/DX2 ! ! D59 D(17,5,7,3) 120.0656 estimate D2E/DX2 ! ! D60 D(17,5,7,8) -113.1922 estimate D2E/DX2 ! ! D61 D(17,5,7,18) -0.0468 estimate D2E/DX2 ! ! D62 D(2,5,17,19) 103.9029 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -135.1279 estimate D2E/DX2 ! ! D64 D(7,5,17,19) -14.8559 estimate D2E/DX2 ! ! D65 D(3,7,18,19) -103.8342 estimate D2E/DX2 ! ! D66 D(5,7,18,19) 14.9332 estimate D2E/DX2 ! ! D67 D(8,7,18,19) 135.2042 estimate D2E/DX2 ! ! D68 D(3,11,14,2) -0.0413 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 122.194 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.5297 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -122.2909 estimate D2E/DX2 ! ! D72 D(12,11,14,15) -0.0556 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.2207 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.4275 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.3372 estimate D2E/DX2 ! ! D76 D(13,11,14,16) -0.0609 estimate D2E/DX2 ! ! D77 D(5,17,19,18) 24.4347 estimate D2E/DX2 ! ! D78 D(5,17,19,20) 138.9626 estimate D2E/DX2 ! ! D79 D(5,17,19,21) -94.1636 estimate D2E/DX2 ! ! D80 D(7,18,19,17) -24.4679 estimate D2E/DX2 ! ! D81 D(7,18,19,20) -138.9977 estimate D2E/DX2 ! ! D82 D(7,18,19,21) 94.1225 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600867 -0.671343 1.469474 2 6 0 0.724155 -1.302424 0.098455 3 6 0 0.723744 1.302317 0.099609 4 6 0 0.600636 0.669991 1.470081 5 6 0 -0.427779 -0.779248 -0.802699 6 1 0 -0.405249 -1.233317 -1.810939 7 6 0 -0.427737 0.779555 -0.802345 8 1 0 -0.404389 1.234106 -1.810384 9 1 0 0.706504 2.408332 0.145742 10 1 0 0.707333 -2.408474 0.143671 11 6 0 2.040188 0.773743 -0.535990 12 1 0 2.156746 1.166614 -1.559714 13 1 0 2.901434 1.155841 0.040306 14 6 0 2.040139 -0.772838 -0.537229 15 1 0 2.155687 -1.163999 -1.561773 16 1 0 2.901927 -1.155954 0.037508 17 8 0 -1.722558 -1.152035 -0.283178 18 8 0 -1.722868 1.152041 -0.283733 19 6 0 -2.325458 0.000059 0.335480 20 1 0 -3.388491 -0.000120 0.059760 21 1 0 -2.106501 0.000209 1.412523 22 1 0 0.522585 1.308482 2.335370 23 1 0 0.523299 -1.310646 2.334211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514317 0.000000 3 C 2.405611 2.604741 0.000000 4 C 1.341334 2.405626 1.514327 0.000000 5 C 2.496503 1.553301 2.544224 2.885041 0.000000 6 H 3.476952 2.219485 3.369608 3.924217 1.105999 7 C 2.885185 2.544196 1.553290 2.496693 1.558803 8 H 3.924123 3.369163 2.219326 3.477032 2.251571 9 H 3.353778 3.711099 1.107111 2.187901 3.513802 10 H 2.187856 1.107102 3.711089 3.353758 2.199653 11 C 2.860385 2.538687 1.554478 2.471314 2.928101 12 H 3.869732 3.301210 2.196648 3.442059 3.322532 13 H 3.267068 3.284356 2.183416 2.752086 3.941939 14 C 2.471571 1.554468 2.538647 2.860632 2.482163 15 H 3.442184 2.196543 3.300510 3.869605 2.720023 16 H 2.753226 2.183543 3.285032 3.268376 3.454678 17 O 2.949772 2.480860 3.486368 3.433792 1.444065 18 O 3.434852 3.486888 2.481017 2.950747 2.382532 19 C 3.209377 3.324572 3.324025 3.209074 2.346051 20 H 4.284018 4.314087 4.313746 4.283829 3.180675 21 H 2.789994 3.381751 3.380757 2.789357 2.886671 22 H 2.162316 3.444016 2.244801 1.078187 3.887066 23 H 1.078191 2.244775 3.444009 2.162319 3.320713 6 7 8 9 10 6 H 0.000000 7 C 2.251538 0.000000 8 H 2.467423 1.106031 0.000000 9 H 4.280911 2.199610 2.537581 0.000000 10 H 2.537584 3.513810 4.280496 4.816807 0.000000 11 C 3.410857 2.482264 2.794990 2.217059 3.516383 12 H 3.519460 2.720841 2.574258 2.560009 4.217057 13 H 4.479881 3.454711 3.789412 2.529341 4.186777 14 C 2.795407 2.927563 3.409467 3.516372 2.217048 15 H 2.573962 3.320875 3.516633 4.216312 2.560271 16 H 3.789479 3.941854 4.478707 4.187569 2.529095 17 O 2.018902 2.382674 3.124675 4.331342 2.768611 18 O 3.123846 1.443977 2.018857 2.768495 4.331953 19 C 3.132975 2.345976 3.133386 3.876670 3.877582 20 H 3.730955 3.180752 3.731704 4.751528 4.752156 21 H 3.847928 2.886394 3.847963 3.913667 3.915278 22 H 4.951111 3.320863 4.248775 2.457228 4.318963 23 H 4.248582 3.887338 4.951165 4.319000 2.457145 11 12 13 14 15 11 C 0.000000 12 H 1.102699 0.000000 13 H 1.104473 1.764863 0.000000 14 C 1.546581 2.195574 2.189790 0.000000 15 H 2.195544 2.330614 2.916240 1.102746 0.000000 16 H 2.189800 2.915602 2.311797 1.104436 1.764834 17 O 4.234477 4.696241 5.178053 3.790280 4.083593 18 O 3.790427 4.084084 4.635643 4.234341 4.694743 19 C 4.518508 5.004275 5.361283 4.518565 5.003525 20 H 5.515826 5.893523 6.395294 5.515751 5.892529 21 H 4.646513 5.326347 5.319575 4.646908 5.326168 22 H 3.291470 4.226380 3.309009 3.858327 4.895703 23 H 3.857938 4.895673 4.123237 3.291688 4.226688 16 17 18 19 20 16 H 0.000000 17 O 4.635592 0.000000 18 O 5.178684 2.304076 0.000000 19 C 5.361969 1.439981 1.440001 0.000000 20 H 6.395765 2.054227 2.054206 1.098208 0.000000 21 H 5.320877 2.085781 2.085947 1.099074 1.863724 22 H 4.124910 4.236933 3.453438 3.717913 4.710346 23 H 3.310082 3.452500 4.238363 3.718641 4.710914 21 22 23 21 H 0.000000 22 H 3.078200 0.000000 23 H 3.079561 2.619128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.600867 0.671343 1.469474 2 6 0 -0.724155 1.302424 0.098455 3 6 0 -0.723744 -1.302317 0.099609 4 6 0 -0.600636 -0.669991 1.470081 5 6 0 0.427779 0.779248 -0.802699 6 1 0 0.405249 1.233317 -1.810939 7 6 0 0.427737 -0.779555 -0.802345 8 1 0 0.404389 -1.234106 -1.810384 9 1 0 -0.706504 -2.408332 0.145742 10 1 0 -0.707333 2.408474 0.143671 11 6 0 -2.040188 -0.773743 -0.535990 12 1 0 -2.156746 -1.166614 -1.559714 13 1 0 -2.901434 -1.155841 0.040306 14 6 0 -2.040139 0.772838 -0.537229 15 1 0 -2.155687 1.163999 -1.561773 16 1 0 -2.901927 1.155954 0.037508 17 8 0 1.722558 1.152035 -0.283178 18 8 0 1.722868 -1.152041 -0.283733 19 6 0 2.325458 -0.000059 0.335480 20 1 0 3.388491 0.000120 0.059760 21 1 0 2.106501 -0.000209 1.412523 22 1 0 -0.522585 -1.308482 2.335370 23 1 0 -0.523299 1.310646 2.334211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268893 1.1690092 1.0616078 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135474025222 1.268654170699 2.776903211987 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.135474025222 1.268654170699 2.776903211987 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.135474025222 1.268654170699 2.776903211987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135474025222 1.268654170699 2.776903211987 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368454688093 2.461224407385 0.186052779004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.368454688093 2.461224407385 0.186052779004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.368454688093 2.461224407385 0.186052779004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368454688093 2.461224407385 0.186052779004 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367677567368 -2.461022729643 0.188233522962 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.367677567368 -2.461022729643 0.188233522962 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.367677567368 -2.461022729643 0.188233522962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367677567368 -2.461022729643 0.188233522962 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.135037270212 -1.266099741989 2.778050275750 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.135037270212 -1.266099741989 2.778050275750 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.135037270212 -1.266099741989 2.778050275750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.135037270212 -1.266099741989 2.778050275750 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.808385184102 1.472565244127 -1.516881484550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.808385184102 1.472565244127 -1.516881484550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.808385184102 1.472565244127 -1.516881484550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.808385184102 1.472565244127 -1.516881484550 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.765809577053 2.330631295726 -3.422178960771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.765809577053 2.330631295726 -3.422178960771 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 0.808306080888 -1.473145521000 -1.516212521499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 0.808306080888 -1.473145521000 -1.516212521499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 0.808306080888 -1.473145521000 -1.516212521499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 0.808306080888 -1.473145521000 -1.516212521499 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.764184832494 -2.332122428403 -3.421130162767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.764184832494 -2.332122428403 -3.421130162767 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.335098500611 -4.551088175573 0.275412258650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.335098500611 -4.551088175573 0.275412258650 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.336665903317 4.551355999526 0.271498635829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.336665903317 4.551355999526 0.271498635829 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.855396286603 -1.462162852717 -1.012874517374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.855396286603 -1.462162852717 -1.012874517374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.855396286603 -1.462162852717 -1.012874517374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.855396286603 -1.462162852717 -1.012874517374 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -4.075658918340 -2.204581468106 -2.947432513037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -4.075658918340 -2.204581468106 -2.947432513037 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.482915294619 -2.184223575210 0.076167094103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.482915294619 -2.184223575210 0.076167094103 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.855303953226 1.460451679616 -1.015215888053 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.855303953226 1.460451679616 -1.015215888053 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.855303953226 1.460451679616 -1.015215888053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.855303953226 1.460451679616 -1.015215888053 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -4.073658094997 2.199638823817 -2.951323459144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -4.073658094997 2.199638823817 -2.951323459144 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.483847323033 2.184435850080 0.070879640383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.483847323033 2.184435850080 0.070879640383 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.255162833272 2.177030800378 -0.535129074267 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.255162833272 2.177030800378 -0.535129074267 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.255162833272 2.177030800378 -0.535129074267 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.255162833272 2.177030800378 -0.535129074267 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.255749040489 -2.177041828924 -0.536177872271 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.255749040489 -2.177041828924 -0.536177872271 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.255749040489 -2.177041828924 -0.536177872271 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.255749040489 -2.177041828924 -0.536177872271 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 4.394478914856 -0.000111236359 0.633965115652 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 4.394478914856 -0.000111236359 0.633965115652 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 4.394478914856 -0.000111236359 0.633965115652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 4.394478914856 -0.000111236359 0.633965115652 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 6.403320155045 0.000227205529 0.112929826292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 6.403320155045 0.000227205529 0.112929826292 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 3.980710150003 -0.000394732542 2.669281418993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 3.980710150003 -0.000394732542 2.669281418993 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.987542147154 -2.472672857019 4.413209511548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.987542147154 -2.472672857019 4.413209511548 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.988891857345 2.476761769832 4.411019318960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.988891857345 2.476761769832 4.411019318960 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4018970421 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= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889380 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14339 -19.14336 -10.27061 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19462 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06223 -0.97499 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74084 -0.63566 -0.60869 -0.59305 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49655 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42451 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37525 -0.34911 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30650 -0.30440 -0.26336 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07642 0.09038 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13864 0.14088 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16434 0.18111 0.18347 0.19330 0.20297 Alpha virt. eigenvalues -- 0.20976 0.22033 0.22514 0.23270 0.23914 Alpha virt. eigenvalues -- 0.25362 0.28706 0.30582 0.34317 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50693 0.52660 0.53345 Alpha virt. eigenvalues -- 0.53515 0.56053 0.56513 0.58068 0.59859 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63633 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68561 0.68665 0.70675 0.73103 0.74874 Alpha virt. eigenvalues -- 0.79250 0.80415 0.81913 0.82144 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85031 0.85276 0.85971 0.86772 Alpha virt. eigenvalues -- 0.88540 0.89105 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95286 0.97229 0.98340 1.01661 Alpha virt. eigenvalues -- 1.06266 1.10888 1.11576 1.14436 1.17304 Alpha virt. eigenvalues -- 1.19065 1.21365 1.26273 1.28298 1.30351 Alpha virt. eigenvalues -- 1.39414 1.39426 1.47800 1.48993 1.50922 Alpha virt. eigenvalues -- 1.58532 1.62198 1.64344 1.68472 1.70454 Alpha virt. eigenvalues -- 1.70813 1.71070 1.74899 1.75297 1.76024 Alpha virt. eigenvalues -- 1.80417 1.82723 1.83033 1.86334 1.86750 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96245 1.96576 1.98464 Alpha virt. eigenvalues -- 2.02646 2.03331 2.05960 2.06123 2.10111 Alpha virt. eigenvalues -- 2.10352 2.13522 2.20953 2.21995 2.22740 Alpha virt. eigenvalues -- 2.24049 2.27074 2.29014 2.30058 2.36060 Alpha virt. eigenvalues -- 2.39371 2.40472 2.43587 2.43882 2.46801 Alpha virt. eigenvalues -- 2.47788 2.54224 2.59411 2.61429 2.65746 Alpha virt. eigenvalues -- 2.66305 2.69373 2.69576 2.70084 2.74809 Alpha virt. eigenvalues -- 2.77570 2.84216 2.86887 2.89209 2.92717 Alpha virt. eigenvalues -- 2.97424 3.13473 4.00059 4.17369 4.18047 Alpha virt. eigenvalues -- 4.26864 4.30014 4.42952 4.43202 4.56436 Alpha virt. eigenvalues -- 4.56630 4.71907 4.98234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14336 -10.27061 -10.23982 -10.23964 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00011 -0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 3 2PX -0.00001 0.00004 -0.00006 -0.00001 0.00004 4 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 6 3S 0.00028 0.00007 0.00100 -0.00011 0.00293 7 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 8 3PY -0.00009 -0.00001 0.00010 -0.00038 -0.00227 9 3PZ -0.00015 -0.00012 -0.00053 -0.00036 -0.00103 10 4XX -0.00004 0.00002 -0.00011 -0.00008 -0.00017 11 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 12 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 13 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 14 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 16 2 C 1S 0.00000 0.00002 0.00005 0.00131 0.00136 17 2S 0.00000 0.00009 0.00020 -0.00022 -0.00047 18 2PX 0.00000 0.00007 -0.00003 -0.00007 0.00021 19 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00013 0.00006 -0.00135 0.00328 0.00615 22 3PX -0.00004 -0.00039 -0.00021 0.00174 0.00280 23 3PY 0.00008 0.00014 0.00074 -0.00044 -0.00164 24 3PZ -0.00010 -0.00024 -0.00046 -0.00054 -0.00021 25 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 26 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 27 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 28 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00008 29 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00137 -0.00129 32 2S 0.00009 0.00001 0.00020 -0.00025 0.00046 33 2PX 0.00007 0.00001 -0.00003 -0.00006 -0.00021 34 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 36 3S 0.00008 -0.00012 -0.00135 0.00358 -0.00599 37 3PX -0.00038 -0.00011 -0.00021 0.00187 -0.00272 38 3PY -0.00012 -0.00011 -0.00075 0.00053 -0.00161 39 3PZ -0.00022 -0.00014 -0.00046 -0.00055 0.00018 40 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 41 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 42 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 43 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00020 47 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 48 2PX 0.00004 -0.00001 -0.00006 0.00000 -0.00004 49 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 50 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 51 3S 0.00003 0.00029 0.00100 0.00002 -0.00293 52 3PX 0.00000 0.00004 0.00004 -0.00002 -0.00005 53 3PY -0.00001 0.00010 -0.00010 0.00049 -0.00224 54 3PZ -0.00009 -0.00017 -0.00053 -0.00041 0.00101 55 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 58 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 59 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 60 4YZ 0.00001 0.00000 0.00003 0.00003 0.00008 61 5 C 1S -0.00001 0.00000 -0.00021 0.68506 0.71935 62 2S 0.00002 0.00016 -0.00042 0.03417 0.03728 63 2PX -0.00006 0.00031 -0.00001 0.00036 0.00026 64 2PY -0.00001 0.00013 0.00015 -0.00010 0.00003 65 2PZ -0.00003 0.00011 -0.00003 0.00037 0.00047 66 3S 0.00046 -0.00185 0.00126 -0.01002 -0.02582 67 3PX 0.00055 -0.00140 0.00063 0.00022 0.00000 68 3PY -0.00004 -0.00046 -0.00049 -0.00084 0.00482 69 3PZ 0.00027 -0.00029 0.00088 -0.00147 -0.00473 70 4XX -0.00006 0.00023 0.00008 -0.00599 -0.00600 71 4YY -0.00007 0.00007 -0.00008 -0.00625 -0.00593 72 4ZZ -0.00002 0.00005 -0.00008 -0.00593 -0.00584 73 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 74 4XZ -0.00001 0.00008 0.00013 0.00006 0.00004 75 4YZ 0.00001 0.00005 -0.00001 -0.00012 0.00001 76 6 H 1S 0.00000 0.00011 0.00005 -0.00020 0.00013 77 2S 0.00007 0.00008 0.00024 0.00148 0.00101 78 7 C 1S 0.00000 -0.00001 -0.00021 0.71900 -0.68542 79 2S 0.00016 0.00005 -0.00042 0.03593 -0.03558 80 2PX 0.00031 -0.00001 -0.00001 0.00038 -0.00024 81 2PY -0.00013 -0.00001 -0.00015 0.00010 0.00003 82 2PZ 0.00012 -0.00002 -0.00003 0.00040 -0.00045 83 3S -0.00190 0.00014 0.00127 -0.01126 0.02530 84 3PX -0.00147 0.00031 0.00063 0.00022 0.00001 85 3PY 0.00045 0.00012 0.00049 0.00060 0.00486 86 3PZ -0.00033 0.00021 0.00088 -0.00170 0.00465 87 4XX 0.00024 -0.00002 0.00008 -0.00627 0.00570 88 4YY 0.00008 -0.00005 -0.00008 -0.00653 0.00562 89 4ZZ 0.00005 -0.00001 -0.00008 -0.00621 0.00554 90 4XY -0.00010 -0.00002 0.00004 -0.00005 -0.00001 91 4XZ 0.00008 0.00000 0.00013 0.00006 -0.00004 92 4YZ -0.00005 -0.00002 0.00001 0.00012 0.00002 93 8 H 1S 0.00011 0.00001 0.00005 -0.00019 -0.00014 94 2S 0.00006 0.00008 0.00024 0.00153 -0.00094 95 9 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 96 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 97 10 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 98 2S -0.00001 -0.00006 -0.00021 0.00004 0.00002 99 11 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 100 2S 0.00014 0.00000 -0.00005 -0.00017 0.00019 101 2PX 0.00004 0.00000 0.00001 -0.00011 0.00014 102 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 103 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 104 3S -0.00081 0.00006 0.00020 0.00046 -0.00042 105 3PX -0.00050 0.00008 0.00024 0.00042 -0.00082 106 3PY -0.00001 0.00011 0.00011 -0.00010 0.00040 107 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 108 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 109 4YY 0.00005 0.00001 -0.00002 -0.00006 0.00008 110 4ZZ 0.00006 0.00001 -0.00001 -0.00006 0.00008 111 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 112 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 113 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 114 12 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 115 2S 0.00005 0.00000 0.00000 -0.00037 0.00048 116 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 117 2S -0.00014 0.00004 0.00009 0.00043 -0.00058 118 14 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 119 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00019 120 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 121 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 122 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 123 3S 0.00019 -0.00079 0.00020 0.00045 0.00044 124 3PX 0.00016 -0.00048 0.00024 0.00039 0.00084 125 3PY -0.00011 0.00000 -0.00011 0.00008 0.00040 126 3PZ -0.00008 0.00009 -0.00002 -0.00038 -0.00081 127 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 128 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 129 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 130 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 131 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006 132 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 133 15 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00011 134 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 135 16 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 136 2S 0.00006 -0.00013 0.00009 0.00040 0.00060 137 17 O 1S -0.08330 0.98921 -0.00010 -0.00006 -0.00019 138 2S -0.00211 0.02562 -0.00015 -0.00010 -0.00066 139 2PX 0.00003 -0.00034 -0.00009 0.00008 0.00006 140 2PY 0.00008 -0.00078 0.00002 0.00000 0.00002 141 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 142 3S -0.00112 0.01308 0.00201 0.00109 0.00551 143 3PX 0.00016 -0.00037 0.00064 -0.00057 -0.00152 144 3PY -0.00010 -0.00044 -0.00003 0.00036 -0.00062 145 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 146 4XX 0.00071 -0.00819 -0.00025 -0.00035 -0.00056 147 4YY 0.00064 -0.00825 -0.00052 -0.00003 -0.00049 148 4ZZ 0.00070 -0.00817 -0.00010 -0.00016 -0.00041 149 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 150 4XZ -0.00002 -0.00003 -0.00016 -0.00019 -0.00027 151 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 152 18 O 1S 0.98921 0.08330 -0.00010 -0.00007 0.00018 153 2S 0.02561 0.00220 -0.00015 -0.00013 0.00065 154 2PX -0.00034 -0.00003 -0.00009 0.00008 -0.00005 155 2PY 0.00078 0.00005 -0.00002 0.00000 0.00002 156 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 157 3S 0.01308 0.00108 0.00201 0.00135 -0.00545 158 3PX -0.00039 0.00009 0.00064 -0.00064 0.00149 159 3PY 0.00042 0.00017 0.00003 -0.00033 -0.00064 160 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 161 4XX -0.00820 -0.00067 -0.00025 -0.00038 0.00055 162 4YY -0.00824 -0.00075 -0.00052 -0.00005 0.00048 163 4ZZ -0.00817 -0.00068 -0.00010 -0.00018 0.00040 164 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 165 4XZ -0.00003 -0.00003 -0.00016 -0.00020 0.00026 166 4YZ -0.00003 0.00000 -0.00023 0.00001 -0.00009 167 19 C 1S 0.00002 0.00002 0.99308 0.00008 0.00000 168 2S 0.00021 0.00025 0.04861 -0.00070 -0.00002 169 2PX -0.00011 -0.00013 -0.00070 0.00006 0.00000 170 2PY -0.00031 0.00026 0.00000 0.00000 -0.00018 171 2PZ -0.00014 -0.00016 -0.00055 -0.00008 0.00000 172 3S -0.00190 -0.00225 -0.01442 0.00287 0.00007 173 3PX 0.00037 0.00043 0.00115 -0.00176 -0.00004 174 3PY 0.00084 -0.00071 0.00000 0.00000 -0.00002 175 3PZ 0.00051 0.00060 0.00023 -0.00023 -0.00001 176 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 177 4YY 0.00026 0.00031 -0.00876 -0.00007 0.00000 178 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 179 4XY 0.00011 -0.00009 0.00000 0.00000 0.00001 180 4XZ 0.00006 0.00007 -0.00003 0.00019 0.00000 181 4YZ 0.00014 -0.00012 0.00000 0.00000 -0.00002 182 20 H 1S 0.00011 0.00014 -0.00020 0.00000 0.00000 183 2S 0.00007 0.00008 0.00232 0.00038 0.00001 184 21 H 1S 0.00010 0.00012 -0.00003 -0.00020 0.00000 185 2S -0.00003 -0.00003 0.00288 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94 2S 0.32831 95 9 H 1S 0.52997 96 2S 0.33852 97 10 H 1S 0.52997 98 2S 0.33852 99 11 C 1S 1.99223 100 2S 0.67955 101 2PX 0.69432 102 2PY 0.68500 103 2PZ 0.71119 104 3S 0.59789 105 3PX 0.29526 106 3PY 0.27091 107 3PZ 0.32294 108 4XX 0.00114 109 4YY -0.00241 110 4ZZ 0.00518 111 4XY 0.00705 112 4XZ 0.00732 113 4YZ 0.00694 114 12 H 1S 0.52934 115 2S 0.33565 116 13 H 1S 0.52799 117 2S 0.32800 118 14 C 1S 1.99223 119 2S 0.67954 120 2PX 0.69437 121 2PY 0.68499 122 2PZ 0.71116 123 3S 0.59789 124 3PX 0.29530 125 3PY 0.27089 126 3PZ 0.32294 127 4XX 0.00116 128 4YY -0.00242 129 4ZZ 0.00520 130 4XY 0.00706 131 4XZ 0.00729 132 4YZ 0.00692 133 15 H 1S 0.52933 134 2S 0.33567 135 16 H 1S 0.52800 136 2S 0.32798 137 17 O 1S 1.99239 138 2S 0.89556 139 2PX 0.87877 140 2PY 0.95693 141 2PZ 1.06404 142 3S 1.03005 143 3PX 0.48984 144 3PY 0.57318 145 3PZ 0.63218 146 4XX 0.00532 147 4YY -0.00318 148 4ZZ -0.01072 149 4XY 0.00715 150 4XZ 0.00326 151 4YZ 0.00529 152 18 O 1S 1.99239 153 2S 0.89556 154 2PX 0.87868 155 2PY 0.95703 156 2PZ 1.06404 157 3S 1.03001 158 3PX 0.48972 159 3PY 0.57323 160 3PZ 0.63221 161 4XX 0.00533 162 4YY -0.00318 163 4ZZ -0.01072 164 4XY 0.00715 165 4XZ 0.00326 166 4YZ 0.00529 167 19 C 1S 1.99201 168 2S 0.71262 169 2PX 0.71783 170 2PY 0.52611 171 2PZ 0.72052 172 3S 0.46072 173 3PX 0.23981 174 3PY 0.11453 175 3PZ 0.23539 176 4XX 0.01269 177 4YY 0.00213 178 4ZZ 0.01379 179 4XY 0.01652 180 4XZ 0.00732 181 4YZ 0.01947 182 20 H 1S 0.53925 183 2S 0.31522 184 21 H 1S 0.53950 185 2S 0.32553 186 22 H 1S 0.53336 187 2S 0.33320 188 23 H 1S 0.53336 189 2S 0.33320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947550 0.358606 -0.042527 0.660066 -0.026558 0.005471 2 C 0.358606 5.078221 0.006078 -0.042507 0.340615 -0.057013 3 C -0.042527 0.006078 5.078334 0.358617 -0.047078 0.002814 4 C 0.660066 -0.042507 0.358617 4.947629 -0.027349 0.000678 5 C -0.026558 0.340615 -0.047078 -0.027349 4.900769 0.365946 6 H 0.005471 -0.057013 0.002814 0.000678 0.365946 0.615751 7 C -0.027353 -0.047084 0.340591 -0.026543 0.324439 -0.032261 8 H 0.000678 0.002810 -0.057040 0.005469 -0.032248 -0.004909 9 H 0.005951 0.000119 0.369024 -0.036218 0.005011 -0.000145 10 H -0.036219 0.369029 0.000118 0.005952 -0.035643 -0.003873 11 C -0.031492 -0.043299 0.324282 -0.031778 -0.015257 0.000281 12 H 0.000990 0.001168 -0.035440 0.005332 0.001405 -0.000350 13 H 0.002189 0.001578 -0.025631 -0.004831 0.000212 0.000020 14 C -0.031765 0.324326 -0.043300 -0.031490 -0.036243 0.000321 15 H 0.005331 -0.035471 0.001158 0.000989 -0.004653 0.005106 16 H -0.004825 -0.025604 0.001590 0.002182 0.003855 -0.000217 17 O 0.005859 -0.050835 0.000019 -0.001084 0.239138 -0.042977 18 O -0.001079 0.000034 -0.050802 0.005834 -0.036141 0.002221 19 C -0.000455 -0.000432 -0.000449 -0.000447 -0.054764 0.006334 20 H 0.000436 -0.000393 -0.000392 0.000435 0.003498 0.000139 21 H 0.001975 0.002879 0.002880 0.002001 0.000779 -0.000474 22 H -0.046769 0.005174 -0.044149 0.369105 0.000099 0.000017 23 H 0.369108 -0.044147 0.005174 -0.046769 0.002319 -0.000168 7 8 9 10 11 12 1 C -0.027353 0.000678 0.005951 -0.036219 -0.031492 0.000990 2 C -0.047084 0.002810 0.000119 0.369029 -0.043299 0.001168 3 C 0.340591 -0.057040 0.369024 0.000118 0.324282 -0.035440 4 C -0.026543 0.005469 -0.036218 0.005952 -0.031778 0.005332 5 C 0.324439 -0.032248 0.005011 -0.035643 -0.015257 0.001405 6 H -0.032261 -0.004909 -0.000145 -0.003873 0.000281 -0.000350 7 C 4.900667 0.365960 -0.035656 0.005010 -0.036221 -0.004647 8 H 0.365960 0.615755 -0.003870 -0.000145 0.000326 0.005101 9 H -0.035656 -0.003870 0.605004 0.000002 -0.035472 -0.001913 10 H 0.005010 -0.000145 0.000002 0.605007 0.005142 -0.000145 11 C -0.036221 0.000326 -0.035472 0.005142 5.119602 0.360639 12 H -0.004647 0.005101 -0.001913 -0.000145 0.360639 0.608035 13 H 0.003856 -0.000217 -0.002444 -0.000131 0.365768 -0.037337 14 C -0.015264 0.000280 0.005143 -0.035481 0.350660 -0.033269 15 H 0.001409 -0.000352 -0.000145 -0.001906 -0.033273 -0.008949 16 H 0.000212 0.000020 -0.000131 -0.002450 -0.031498 0.004488 17 O -0.036100 0.002223 -0.000059 0.000563 0.000217 0.000001 18 O 0.239177 -0.042973 0.000566 -0.000059 0.002984 0.000057 19 C -0.054745 0.006339 -0.000358 -0.000357 -0.000067 -0.000004 20 H 0.003508 0.000138 -0.000002 -0.000002 0.000013 0.000000 21 H 0.000759 -0.000474 0.000106 0.000105 -0.000110 -0.000003 22 H 0.002319 -0.000168 -0.005899 -0.000128 0.003128 -0.000189 23 H 0.000099 0.000017 -0.000128 -0.005900 -0.000074 0.000019 13 14 15 16 17 18 1 C 0.002189 -0.031765 0.005331 -0.004825 0.005859 -0.001079 2 C 0.001578 0.324326 -0.035471 -0.025604 -0.050835 0.000034 3 C -0.025631 -0.043300 0.001158 0.001590 0.000019 -0.050802 4 C -0.004831 -0.031490 0.000989 0.002182 -0.001084 0.005834 5 C 0.000212 -0.036243 -0.004653 0.003855 0.239138 -0.036141 6 H 0.000020 0.000321 0.005106 -0.000217 -0.042977 0.002221 7 C 0.003856 -0.015264 0.001409 0.000212 -0.036100 0.239177 8 H -0.000217 0.000280 -0.000352 0.000020 0.002223 -0.042973 9 H -0.002444 0.005143 -0.000145 -0.000131 -0.000059 0.000566 10 H -0.000131 -0.035481 -0.001906 -0.002450 0.000563 -0.000059 11 C 0.365768 0.350660 -0.033273 -0.031498 0.000217 0.002984 12 H -0.037337 -0.033269 -0.008949 0.004488 0.000001 0.000057 13 H 0.590354 -0.031499 0.004493 -0.010913 0.000001 -0.000063 14 C -0.031499 5.119584 0.360652 0.365773 0.002985 0.000216 15 H 0.004493 0.360652 0.608075 -0.037344 0.000057 0.000001 16 H -0.010913 0.365773 -0.037344 0.590325 -0.000063 0.000001 17 O 0.000001 0.002985 0.000057 -0.000063 8.276425 -0.048570 18 O -0.000063 0.000216 0.000001 0.000001 -0.048570 8.276288 19 C 0.000002 -0.000067 -0.000004 0.000002 0.254577 0.254603 20 H 0.000000 0.000013 0.000000 0.000000 -0.033372 -0.033371 21 H 0.000002 -0.000109 -0.000003 0.000002 -0.049115 -0.049080 22 H 0.000597 -0.000074 0.000019 -0.000019 -0.000030 0.000197 23 H -0.000019 0.003129 -0.000189 0.000594 0.000197 -0.000030 19 20 21 22 23 1 C -0.000455 0.000436 0.001975 -0.046769 0.369108 2 C -0.000432 -0.000393 0.002879 0.005174 -0.044147 3 C -0.000449 -0.000392 0.002880 -0.044149 0.005174 4 C -0.000447 0.000435 0.002001 0.369105 -0.046769 5 C -0.054764 0.003498 0.000779 0.000099 0.002319 6 H 0.006334 0.000139 -0.000474 0.000017 -0.000168 7 C -0.054745 0.003508 0.000759 0.002319 0.000099 8 H 0.006339 0.000138 -0.000474 -0.000168 0.000017 9 H -0.000358 -0.000002 0.000106 -0.005899 -0.000128 10 H -0.000357 -0.000002 0.000105 -0.000128 -0.005900 11 C -0.000067 0.000013 -0.000110 0.003128 -0.000074 12 H -0.000004 0.000000 -0.000003 -0.000189 0.000019 13 H 0.000002 0.000000 0.000002 0.000597 -0.000019 14 C -0.000067 0.000013 -0.000109 -0.000074 0.003129 15 H -0.000004 0.000000 -0.000003 0.000019 -0.000189 16 H 0.000002 0.000000 0.000002 -0.000019 0.000594 17 O 0.254577 -0.033372 -0.049115 -0.000030 0.000197 18 O 0.254603 -0.033371 -0.049080 0.000197 -0.000030 19 C 4.665073 0.363685 0.353316 -0.000157 -0.000156 20 H 0.363685 0.608154 -0.058014 -0.000003 -0.000003 21 H 0.353316 -0.058014 0.656761 0.000420 0.000417 22 H -0.000157 -0.000003 0.000420 0.589138 -0.006060 23 H -0.000156 -0.000003 0.000417 -0.006060 0.589137 Mulliken charges: 1 1 C -0.115170 2 C -0.143851 3 C -0.143873 4 C -0.115274 5 C 0.127847 6 H 0.137287 7 C 0.127866 8 H 0.137280 9 H 0.131515 10 H 0.131512 11 C -0.274502 12 H 0.135011 13 H 0.144012 14 C -0.274523 15 H 0.135000 16 H 0.144019 17 O -0.520056 18 O -0.520011 19 C 0.208531 20 H 0.145534 21 H 0.134979 22 H 0.133433 23 H 0.133434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018264 2 C -0.012339 3 C -0.012358 4 C 0.018159 5 C 0.265134 7 C 0.265146 11 C 0.004521 14 C 0.004495 17 O -0.520056 18 O -0.520011 19 C 0.489044 Electronic spatial extent (au): = 1341.5394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7070 Y= -0.0004 Z= 0.1981 Tot= 1.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1528 YY= -66.7138 ZZ= -61.9958 XY= -0.0003 XZ= 2.0741 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1987 YY= -1.7597 ZZ= 2.9583 XY= -0.0003 XZ= 2.0741 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7903 YYY= 0.0034 ZZZ= -1.9868 XYY= -6.9853 XXY= 0.0048 XXZ= 3.6057 XZZ= 5.4051 YZZ= -0.0017 YYZ= 1.8682 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7448 YYYY= -449.8678 ZZZZ= -349.8950 XXXY= 0.0003 XXXZ= 5.3627 YYYX= -0.0092 YYYZ= 0.0090 ZZZX= -2.1479 ZZZY= 0.0002 XXYY= -251.4121 XXZZ= -221.3261 YYZZ= -127.8395 XXYZ= -0.0033 YYXZ= -1.2567 ZZXY= 0.0056 N-N= 6.734018970421D+02 E-N=-2.512022675617D+03 KE= 4.958022802796D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143387 29.026927 2 O -19.143363 29.026899 3 O -10.270615 15.889600 4 O -10.239820 15.887621 5 O -10.239640 15.895887 6 O -10.194624 15.894946 7 O -10.194596 15.886115 8 O -10.189199 15.882904 9 O -10.189008 15.889559 10 O -10.184177 15.875334 11 O -10.183341 15.888553 12 O -1.062229 2.255731 13 O -0.974988 2.721636 14 O -0.862052 1.367278 15 O -0.749319 1.503047 16 O -0.749016 1.587883 17 O -0.740840 1.500587 18 O -0.635664 1.702815 19 O -0.608685 1.633368 20 O -0.593051 1.371578 21 O -0.591985 1.504983 22 O -0.525710 0.966533 23 O -0.496550 1.162487 24 O -0.496076 1.535485 25 O -0.476890 1.404530 26 O -0.461101 1.153847 27 O -0.430331 1.516233 28 O -0.424508 1.176330 29 O -0.412457 1.269319 30 O -0.399811 1.305307 31 O -0.388180 1.490933 32 O -0.380022 1.268890 33 O -0.375248 1.496692 34 O -0.349111 1.575491 35 O -0.341701 1.545889 36 O -0.317011 2.236952 37 O -0.306504 1.454359 38 O -0.304401 1.567437 39 O -0.263361 1.625824 40 O -0.254029 2.189836 41 O -0.232301 1.765514 42 V 0.014648 1.386288 43 V 0.076419 0.914644 44 V 0.090378 1.350124 45 V 0.118437 0.915333 46 V 0.120891 1.818809 47 V 0.138050 1.109269 48 V 0.138643 1.075940 49 V 0.140884 1.173726 50 V 0.159255 1.440302 51 V 0.160332 1.268312 52 V 0.164340 1.639988 53 V 0.181110 1.309704 54 V 0.183474 1.196056 55 V 0.193298 1.293638 56 V 0.202969 1.865208 57 V 0.209755 1.605173 58 V 0.220326 1.616333 59 V 0.225136 1.275827 60 V 0.232699 2.130322 61 V 0.239136 1.404348 62 V 0.253618 1.723242 63 V 0.287055 2.018700 64 V 0.305815 2.090276 65 V 0.343173 1.933270 66 V 0.408032 2.413415 67 V 0.412389 1.914782 68 V 0.482752 1.607536 69 V 0.506932 2.122388 70 V 0.526595 1.946290 71 V 0.533450 1.863768 72 V 0.535155 2.535445 73 V 0.560531 2.156380 74 V 0.565127 2.152322 75 V 0.580679 1.930580 76 V 0.598588 2.466290 77 V 0.604596 2.211987 78 V 0.615503 2.524805 79 V 0.636328 2.137571 80 V 0.642306 2.751799 81 V 0.655596 2.567229 82 V 0.685611 2.595670 83 V 0.686646 2.198572 84 V 0.706753 2.310110 85 V 0.731027 2.093348 86 V 0.748741 2.239234 87 V 0.792495 2.422611 88 V 0.804145 2.459031 89 V 0.819130 2.390590 90 V 0.821437 2.793085 91 V 0.840747 2.597061 92 V 0.842291 2.616987 93 V 0.850312 2.702059 94 V 0.852762 2.618813 95 V 0.859707 2.396542 96 V 0.867715 2.727318 97 V 0.885404 2.435747 98 V 0.891047 2.855326 99 V 0.900774 2.620773 100 V 0.915169 2.574297 101 V 0.933414 2.637060 102 V 0.947344 2.710561 103 V 0.952856 2.742769 104 V 0.972288 2.646068 105 V 0.983402 2.472733 106 V 1.016608 2.588800 107 V 1.062664 2.431401 108 V 1.108883 2.953509 109 V 1.115761 2.582175 110 V 1.144359 2.617883 111 V 1.173045 2.460922 112 V 1.190651 2.700111 113 V 1.213655 2.298605 114 V 1.262727 2.375923 115 V 1.282979 2.652923 116 V 1.303508 2.449162 117 V 1.394138 2.940899 118 V 1.394264 2.900854 119 V 1.478002 2.625297 120 V 1.489929 2.640506 121 V 1.509219 2.693440 122 V 1.585321 2.838512 123 V 1.621985 2.816938 124 V 1.643443 2.805927 125 V 1.684719 2.915461 126 V 1.704544 2.920864 127 V 1.708126 3.022886 128 V 1.710701 3.001333 129 V 1.748995 3.081575 130 V 1.752972 3.012722 131 V 1.760238 3.011918 132 V 1.804174 3.120178 133 V 1.827232 3.128708 134 V 1.830332 3.007642 135 V 1.863343 3.133853 136 V 1.867497 3.528611 137 V 1.921756 3.403063 138 V 1.954363 3.383201 139 V 1.962453 3.270989 140 V 1.965756 3.690311 141 V 1.984636 3.643257 142 V 2.026459 3.627535 143 V 2.033309 3.577252 144 V 2.059601 3.696912 145 V 2.061233 3.435827 146 V 2.101106 3.471542 147 V 2.103524 3.448388 148 V 2.135218 3.676413 149 V 2.209525 3.850167 150 V 2.219949 3.608441 151 V 2.227401 3.693344 152 V 2.240492 3.930057 153 V 2.270742 3.666073 154 V 2.290136 3.603472 155 V 2.300582 3.686120 156 V 2.360597 3.795294 157 V 2.393710 3.832520 158 V 2.404720 3.767110 159 V 2.435869 3.868830 160 V 2.438819 3.878647 161 V 2.468014 3.905613 162 V 2.477877 3.933142 163 V 2.542245 4.019899 164 V 2.594114 4.087609 165 V 2.614288 4.249632 166 V 2.657464 4.208953 167 V 2.663052 4.129228 168 V 2.693734 4.168620 169 V 2.695764 4.199872 170 V 2.700840 4.188611 171 V 2.748095 4.371777 172 V 2.775699 4.305612 173 V 2.842159 4.448533 174 V 2.868871 4.656598 175 V 2.892091 4.605579 176 V 2.927170 4.640467 177 V 2.974241 4.520397 178 V 3.134728 5.056622 179 V 4.000589 10.710962 180 V 4.173688 10.586057 181 V 4.180474 10.209985 182 V 4.268642 10.215666 183 V 4.300143 10.339610 184 V 4.429519 10.541167 185 V 4.432016 10.745932 186 V 4.564364 10.571690 187 V 4.566298 10.657382 188 V 4.719071 11.136462 189 V 4.982343 11.915072 Total kinetic energy from orbitals= 4.958022802796D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433670 0.002980795 -0.006760824 2 6 0.001102364 -0.001542587 -0.004405106 3 6 0.001116706 0.001552279 -0.004382657 4 6 -0.000480805 -0.002979731 -0.006773866 5 6 -0.013446010 -0.006267828 0.003771339 6 1 0.006660212 0.005492160 0.005067314 7 6 -0.013434103 0.006246950 0.003722930 8 1 0.006638323 -0.005505549 0.005085222 9 1 -0.000203017 -0.008735801 -0.001311631 10 1 -0.000207449 0.008731940 -0.001308148 11 6 0.008734603 0.008332258 -0.000643758 12 1 -0.001665996 -0.000821743 0.002884394 13 1 -0.005085903 -0.001276943 -0.003102409 14 6 0.008731271 -0.008331009 -0.000705902 15 1 -0.001662153 0.000820420 0.002913044 16 1 -0.005076084 0.001277386 -0.003075440 17 8 -0.002085236 0.012043051 0.005418260 18 8 -0.002111146 -0.012025776 0.005463075 19 6 0.020150358 -0.000005732 -0.023231488 20 1 0.001529563 0.000006679 0.008231810 21 1 -0.007724646 0.000012305 -0.001526440 22 1 -0.000517124 -0.000152712 0.007336673 23 1 -0.000530058 0.000149188 0.007333606 ------------------------------------------------------------------- Cartesian Forces: Max 0.023231488 RMS 0.006498015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014041529 RMS 0.002961265 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01319 0.01623 Eigenvalues --- 0.01903 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04521 0.04909 0.04912 Eigenvalues --- 0.04917 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08366 Eigenvalues --- 0.08525 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11378 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20525 0.23534 0.24175 Eigenvalues --- 0.25531 0.25750 0.27096 0.27426 0.28077 Eigenvalues --- 0.30090 0.32908 0.32909 0.33024 0.33027 Eigenvalues --- 0.33192 0.33196 0.33380 0.33385 0.33785 Eigenvalues --- 0.33881 0.35839 0.36036 0.36214 0.36214 Eigenvalues --- 0.38998 0.39098 0.50964 RFO step: Lambda=-7.60496809D-03 EMin= 3.63932912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03189510 RMS(Int)= 0.00079569 Iteration 2 RMS(Cart)= 0.00076610 RMS(Int)= 0.00031478 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 -0.00006 0.00000 -0.00157 -0.00171 2.85994 R2 2.53475 -0.00471 0.00000 -0.00997 -0.01030 2.52445 R3 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R4 2.93531 -0.00284 0.00000 -0.01024 -0.01012 2.92519 R5 2.09212 -0.00877 0.00000 -0.02606 -0.02606 2.06606 R6 2.93752 0.00090 0.00000 0.00465 0.00464 2.94216 R7 2.86166 -0.00007 0.00000 -0.00157 -0.00171 2.85995 R8 2.93529 -0.00283 0.00000 -0.01023 -0.01011 2.92518 R9 2.09214 -0.00878 0.00000 -0.02607 -0.02607 2.06606 R10 2.93754 0.00091 0.00000 0.00465 0.00464 2.94218 R11 2.03748 0.00583 0.00000 0.01578 0.01578 2.05326 R12 2.09004 -0.00674 0.00000 -0.01994 -0.01994 2.07009 R13 2.94571 -0.00411 0.00000 -0.01643 -0.01626 2.92945 R14 2.72889 -0.00607 0.00000 -0.01545 -0.01550 2.71339 R15 2.09010 -0.00676 0.00000 -0.02000 -0.02000 2.07009 R16 2.72872 -0.00605 0.00000 -0.01539 -0.01543 2.71329 R17 2.08380 -0.00315 0.00000 -0.00921 -0.00921 2.07458 R18 2.08715 -0.00603 0.00000 -0.01775 -0.01775 2.06940 R19 2.92262 0.00291 0.00000 0.01420 0.01419 2.93680 R20 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R21 2.08708 -0.00600 0.00000 -0.01768 -0.01768 2.06940 R22 2.72117 -0.01401 0.00000 -0.03413 -0.03399 2.68718 R23 2.72121 -0.01404 0.00000 -0.03420 -0.03406 2.68714 R24 2.07531 -0.00355 0.00000 -0.01024 -0.01024 2.06507 R25 2.07695 -0.00303 0.00000 -0.00878 -0.00878 2.06817 A1 2.00112 -0.00010 0.00000 -0.00595 -0.00592 1.99520 A2 2.07703 0.00461 0.00000 0.03020 0.03018 2.10721 A3 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A4 1.90129 -0.00119 0.00000 0.00091 0.00097 1.90226 A5 1.95858 0.00058 0.00000 0.00291 0.00281 1.96139 A6 1.87254 0.00144 0.00000 0.01367 0.01368 1.88622 A7 1.92722 -0.00051 0.00000 -0.01248 -0.01256 1.91466 A8 1.85025 0.00147 0.00000 0.00695 0.00684 1.85709 A9 1.94973 -0.00169 0.00000 -0.01089 -0.01086 1.93886 A10 1.90151 -0.00119 0.00000 0.00087 0.00093 1.90244 A11 1.95862 0.00058 0.00000 0.00290 0.00280 1.96142 A12 1.87224 0.00144 0.00000 0.01375 0.01376 1.88600 A13 1.92716 -0.00051 0.00000 -0.01248 -0.01255 1.91461 A14 1.85036 0.00147 0.00000 0.00690 0.00679 1.85715 A15 1.94972 -0.00169 0.00000 -0.01088 -0.01085 1.93887 A16 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99519 A17 2.20504 -0.00451 0.00000 -0.02425 -0.02426 2.18077 A18 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A19 1.95572 -0.00293 0.00000 -0.03979 -0.04124 1.91448 A20 1.91417 0.00013 0.00000 -0.00340 -0.00351 1.91066 A21 1.94902 0.00292 0.00000 0.03667 0.03657 1.98559 A22 1.99408 -0.00023 0.00000 -0.02964 -0.03096 1.96312 A23 1.81341 0.00195 0.00000 0.04138 0.04217 1.85558 A24 1.83184 -0.00146 0.00000 0.00241 0.00217 1.83401 A25 1.91421 0.00013 0.00000 -0.00344 -0.00355 1.91066 A26 1.95548 -0.00292 0.00000 -0.03969 -0.04113 1.91435 A27 1.94930 0.00291 0.00000 0.03656 0.03646 1.98576 A28 1.99409 -0.00024 0.00000 -0.02965 -0.03096 1.96313 A29 1.83176 -0.00145 0.00000 0.00252 0.00227 1.83404 A30 1.81342 0.00194 0.00000 0.04130 0.04209 1.85551 A31 1.92620 -0.00037 0.00000 -0.01062 -0.01067 1.91553 A32 1.90645 0.00021 0.00000 0.00167 0.00172 1.90817 A33 1.91807 -0.00159 0.00000 -0.01077 -0.01078 1.90728 A34 1.85327 -0.00006 0.00000 0.00515 0.00511 1.85838 A35 1.93429 0.00068 0.00000 0.00221 0.00209 1.93638 A36 1.92452 0.00121 0.00000 0.01304 0.01299 1.93751 A37 1.91812 -0.00160 0.00000 -0.01080 -0.01081 1.90731 A38 1.92602 -0.00038 0.00000 -0.01063 -0.01067 1.91535 A39 1.90667 0.00021 0.00000 0.00164 0.00169 1.90837 A40 1.93420 0.00068 0.00000 0.00225 0.00213 1.93633 A41 1.92458 0.00121 0.00000 0.01304 0.01298 1.93756 A42 1.85321 -0.00006 0.00000 0.00516 0.00512 1.85834 A43 1.90014 -0.00074 0.00000 -0.01068 -0.01044 1.88970 A44 1.90012 -0.00076 0.00000 -0.01073 -0.01050 1.88963 A45 1.85470 0.00461 0.00000 0.02651 0.02619 1.88088 A46 1.87264 0.00103 0.00000 0.01718 0.01651 1.88915 A47 1.91529 0.00087 0.00000 0.00909 0.00881 1.92410 A48 1.87259 0.00102 0.00000 0.01710 0.01643 1.88902 A49 1.91550 0.00085 0.00000 0.00891 0.00863 1.92412 A50 2.02514 -0.00735 0.00000 -0.07062 -0.07060 1.95453 D1 -0.98947 -0.00082 0.00000 -0.00793 -0.00795 -0.99743 D2 -3.12905 0.00029 0.00000 0.00535 0.00542 -3.12363 D3 1.00618 0.00105 0.00000 0.00771 0.00776 1.01395 D4 2.15218 -0.00089 0.00000 -0.00595 -0.00598 2.14620 D5 0.01260 0.00022 0.00000 0.00733 0.00740 0.02000 D6 -2.13535 0.00098 0.00000 0.00970 0.00974 -2.12561 D7 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00015 D8 3.14135 -0.00007 0.00000 0.00237 0.00229 -3.13954 D9 3.14150 0.00007 0.00000 -0.00228 -0.00220 3.13930 D10 -0.00030 0.00001 0.00000 0.00023 0.00022 -0.00008 D11 -3.11060 -0.00159 0.00000 -0.06339 -0.06274 3.10985 D12 0.93876 0.00087 0.00000 0.00924 0.00920 0.94796 D13 -1.08431 0.00085 0.00000 -0.01329 -0.01342 -1.09773 D14 -0.95227 -0.00202 0.00000 -0.06737 -0.06679 -1.01906 D15 3.09709 0.00044 0.00000 0.00526 0.00515 3.10224 D16 1.07403 0.00043 0.00000 -0.01727 -0.01748 1.05655 D17 1.16247 -0.00345 0.00000 -0.08326 -0.08272 1.07975 D18 -1.07136 -0.00099 0.00000 -0.01063 -0.01078 -1.08213 D19 -3.09442 -0.00100 0.00000 -0.03316 -0.03340 -3.12782 D20 -0.95494 -0.00018 0.00000 -0.00524 -0.00529 -0.96023 D21 -3.09319 0.00028 0.00000 0.00625 0.00607 -3.08712 D22 1.15877 0.00044 0.00000 0.00513 0.00500 1.16377 D23 1.07469 -0.00015 0.00000 0.00568 0.00590 1.08059 D24 -1.06356 0.00031 0.00000 0.01716 0.01726 -1.04630 D25 -3.09479 0.00047 0.00000 0.01604 0.01619 -3.07859 D26 -3.10833 -0.00081 0.00000 -0.01129 -0.01116 -3.11949 D27 1.03660 -0.00034 0.00000 0.00020 0.00020 1.03680 D28 -0.99463 -0.00019 0.00000 -0.00092 -0.00087 -0.99550 D29 0.98932 0.00083 0.00000 0.00813 0.00816 0.99748 D30 -2.15207 0.00089 0.00000 0.00583 0.00586 -2.14621 D31 3.12901 -0.00028 0.00000 -0.00517 -0.00525 3.12376 D32 -0.01239 -0.00022 0.00000 -0.00747 -0.00755 -0.01993 D33 -1.00641 -0.00104 0.00000 -0.00748 -0.00753 -1.01394 D34 2.13538 -0.00098 0.00000 -0.00978 -0.00983 2.12555 D35 -0.93800 -0.00087 0.00000 -0.00927 -0.00923 -0.94723 D36 3.11149 0.00159 0.00000 0.06329 0.06265 -3.10905 D37 1.08516 -0.00085 0.00000 0.01330 0.01344 1.09859 D38 -3.09650 -0.00044 0.00000 -0.00525 -0.00514 -3.10164 D39 0.95299 0.00202 0.00000 0.06731 0.06674 1.01973 D40 -1.07334 -0.00042 0.00000 0.01732 0.01753 -1.05581 D41 1.07192 0.00099 0.00000 0.01065 0.01080 1.08272 D42 -1.16177 0.00345 0.00000 0.08322 0.08267 -1.07910 D43 3.09508 0.00101 0.00000 0.03323 0.03347 3.12855 D44 3.09448 -0.00029 0.00000 -0.00648 -0.00631 3.08817 D45 -1.15745 -0.00045 0.00000 -0.00536 -0.00523 -1.16268 D46 0.95603 0.00018 0.00000 0.00505 0.00510 0.96112 D47 1.06469 -0.00032 0.00000 -0.01737 -0.01747 1.04722 D48 3.09595 -0.00047 0.00000 -0.01625 -0.01639 3.07956 D49 -1.07376 0.00015 0.00000 -0.00584 -0.00606 -1.07983 D50 -1.03547 0.00034 0.00000 -0.00039 -0.00039 -1.03586 D51 0.99580 0.00018 0.00000 0.00073 0.00068 0.99648 D52 3.10927 0.00081 0.00000 0.01114 0.01101 3.12028 D53 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D54 2.21156 -0.00402 0.00000 -0.07952 -0.07918 2.13239 D55 -2.09686 -0.00268 0.00000 -0.04283 -0.04270 -2.13956 D56 -2.21286 0.00402 0.00000 0.07964 0.07930 -2.13356 D57 -0.00079 0.00000 0.00000 0.00012 0.00012 -0.00066 D58 1.97397 0.00134 0.00000 0.03682 0.03660 2.01057 D59 2.09554 0.00268 0.00000 0.04291 0.04279 2.13833 D60 -1.97558 -0.00133 0.00000 -0.03661 -0.03639 -2.01197 D61 -0.00082 0.00000 0.00000 0.00009 0.00009 -0.00073 D62 1.81345 0.00155 0.00000 0.03120 0.03131 1.84476 D63 -2.35843 0.00077 0.00000 0.02817 0.02893 -2.32949 D64 -0.25928 0.00074 0.00000 0.01464 0.01437 -0.24491 D65 -1.81225 -0.00155 0.00000 -0.03132 -0.03143 -1.84368 D66 0.26063 -0.00074 0.00000 -0.01480 -0.01453 0.24611 D67 2.35976 -0.00077 0.00000 -0.02832 -0.02908 2.33068 D68 -0.00072 0.00000 0.00000 0.00011 0.00011 -0.00061 D69 2.13269 -0.00110 0.00000 -0.01911 -0.01910 2.11358 D70 -2.10364 -0.00001 0.00000 -0.00331 -0.00325 -2.10689 D71 -2.13438 0.00110 0.00000 0.01934 0.01933 -2.11505 D72 -0.00097 0.00000 0.00000 0.00012 0.00012 -0.00085 D73 2.04589 0.00110 0.00000 0.01592 0.01597 2.06186 D74 2.10186 0.00001 0.00000 0.00358 0.00352 2.10537 D75 -2.04792 -0.00109 0.00000 -0.01564 -0.01569 -2.06361 D76 -0.00106 0.00000 0.00000 0.00016 0.00016 -0.00090 D77 0.42647 0.00031 0.00000 -0.01738 -0.01722 0.40924 D78 2.42535 0.00414 0.00000 0.02275 0.02316 2.44851 D79 -1.64346 -0.00377 0.00000 -0.04781 -0.04797 -1.69144 D80 -0.42704 -0.00030 0.00000 0.01747 0.01731 -0.40974 D81 -2.42597 -0.00414 0.00000 -0.02272 -0.02313 -2.44909 D82 1.64275 0.00379 0.00000 0.04802 0.04818 1.69093 Item Value Threshold Converged? Maximum Force 0.014042 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.177523 0.001800 NO RMS Displacement 0.031935 0.001200 NO Predicted change in Energy=-4.142060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622297 -0.668665 1.485097 2 6 0 0.729688 -1.291197 0.109838 3 6 0 0.729255 1.291049 0.111022 4 6 0 0.621963 0.667219 1.485711 5 6 0 -0.435214 -0.774963 -0.769163 6 1 0 -0.350059 -1.193561 -1.777887 7 6 0 -0.435203 0.775237 -0.768804 8 1 0 -0.349373 1.194314 -1.777274 9 1 0 0.708143 2.383571 0.146849 10 1 0 0.708989 -2.383756 0.144704 11 6 0 2.041527 0.777499 -0.550987 12 1 0 2.120044 1.170745 -1.572949 13 1 0 2.902935 1.169718 -0.000225 14 6 0 2.041528 -0.776589 -0.552178 15 1 0 2.119176 -1.168223 -1.574834 16 1 0 2.903418 -1.169697 -0.002807 17 8 0 -1.734562 -1.148662 -0.285688 18 8 0 -1.734841 1.148750 -0.286123 19 6 0 -2.343251 0.000092 0.290451 20 1 0 -3.401286 0.000001 0.017046 21 1 0 -2.200442 0.000302 1.375520 22 1 0 0.554380 1.289214 2.374035 23 1 0 0.555100 -1.291508 2.372855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513413 0.000000 3 C 2.395830 2.582246 0.000000 4 C 1.335884 2.395834 1.513422 0.000000 5 C 2.492252 1.547946 2.529648 2.877840 0.000000 6 H 3.445005 2.176900 3.302451 3.880515 1.095445 7 C 2.878060 2.529651 1.547940 2.492409 1.550200 8 H 3.880451 3.302019 2.176800 3.445053 2.213980 9 H 3.333830 3.675018 1.093313 2.178496 3.481764 10 H 2.178465 1.093312 3.675016 3.333815 2.175447 11 C 2.872498 2.537146 1.556935 2.485048 2.931208 12 H 3.870184 3.290292 2.187356 3.442846 3.310770 13 H 3.284379 3.284999 2.179904 2.768275 3.939072 14 C 2.485227 1.556923 2.537129 2.872758 2.486229 15 H 3.442874 2.187216 3.289682 3.870068 2.707150 16 H 2.769188 2.180035 3.285607 3.285572 3.448127 17 O 2.986782 2.499858 3.489980 3.462439 1.435864 18 O 3.463570 3.490563 2.499949 2.987607 2.371293 19 C 3.266327 3.338114 3.337523 3.265914 2.316053 20 H 4.334917 4.329059 4.328626 4.334592 3.164850 21 H 2.902995 3.443194 3.442108 2.902222 2.883875 22 H 2.151305 3.437418 2.269760 1.086538 3.888421 23 H 1.086537 2.269742 3.437414 2.151303 3.334639 6 7 8 9 10 6 H 0.000000 7 C 2.213971 0.000000 8 H 2.387875 1.095447 0.000000 9 H 4.197651 2.175408 2.496983 0.000000 10 H 2.496899 3.481798 4.197227 4.767328 0.000000 11 C 3.333173 2.486290 2.719175 2.200990 3.500454 12 H 3.425398 2.707834 2.477968 2.534190 4.192361 13 H 4.396265 3.448115 3.706214 2.512406 4.178706 14 C 2.719544 2.930749 3.331925 3.500452 2.200975 15 H 2.477699 3.309316 3.422907 4.191712 2.534356 16 H 3.706291 3.939024 4.395217 4.179395 2.512214 17 O 2.036056 2.371312 3.103725 4.316314 2.771577 18 O 3.103128 1.435811 2.035959 2.771357 4.317004 19 C 3.110571 2.315927 3.110820 3.874610 3.875584 20 H 3.735822 3.164838 3.736327 4.752438 4.753205 21 H 3.846194 2.883526 3.846067 3.955941 3.957706 22 H 4.921447 3.334799 4.249605 2.486286 4.299364 23 H 4.249419 3.888721 4.921478 4.299387 2.486231 11 12 13 14 15 11 C 0.000000 12 H 1.097822 0.000000 13 H 1.095080 1.756810 0.000000 14 C 1.554088 2.200056 2.198814 0.000000 15 H 2.200028 2.338969 2.925687 1.097830 0.000000 16 H 2.198848 2.925182 2.339416 1.095079 1.756789 17 O 4.247273 4.679175 5.192567 3.803724 4.063690 18 O 3.803805 4.064056 4.646628 4.247197 4.677883 19 C 4.531959 4.976314 5.382842 4.532058 4.975691 20 H 5.527330 5.863771 6.411844 5.527326 5.862962 21 H 4.723321 5.360039 5.413379 4.723758 5.359957 22 H 3.321026 4.247826 3.341721 3.878385 4.907254 23 H 3.878028 4.907250 4.147465 3.321208 4.248032 16 17 18 19 20 16 H 0.000000 17 O 4.646647 0.000000 18 O 5.193160 2.297411 0.000000 19 C 5.383488 1.421997 1.421976 0.000000 20 H 6.412322 2.046715 2.046600 1.092789 0.000000 21 H 5.414617 2.072866 2.072866 1.094426 1.813140 22 H 4.148927 4.272777 3.512365 3.794657 4.781711 23 H 3.342634 3.511525 4.274208 3.795402 4.782345 21 22 23 21 H 0.000000 22 H 3.201152 0.000000 23 H 3.202572 2.580722 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.631557 0.668654 1.479035 2 6 0 -0.730945 1.291169 0.103166 3 6 0 -0.730421 -1.291077 0.104378 4 6 0 -0.631176 -0.667229 1.479663 5 6 0 0.439086 0.774971 -0.769017 6 1 0 0.359802 1.193556 -1.778225 7 6 0 0.439131 -0.775229 -0.768643 8 1 0 0.359204 -1.194318 -1.777593 9 1 0 -0.709477 -2.383598 0.140339 10 1 0 -0.710491 2.383730 0.138142 11 6 0 -2.038827 -0.777583 -0.565282 12 1 0 -2.111365 -1.170841 -1.587681 13 1 0 -2.903420 -1.169829 -0.019551 14 6 0 -2.038880 0.776505 -0.566488 15 1 0 -2.110574 1.168127 -1.589583 16 1 0 -2.903976 1.169586 -0.022159 17 8 0 1.735577 1.148724 -0.277972 18 8 0 1.735945 -1.148688 -0.278383 19 6 0 2.340937 -0.000002 0.301720 20 1 0 3.400549 0.000127 0.034493 21 1 0 2.191799 -0.000206 1.385937 22 1 0 -0.568754 -1.289213 2.368373 23 1 0 -0.569565 1.291508 2.367163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390920 1.1590715 1.0567428 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1528138195 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= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000010 0.003077 -0.000017 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293647 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040869 -0.003879890 -0.001270173 2 6 0.000114099 -0.000417344 0.000872584 3 6 0.000121088 0.000419898 0.000876405 4 6 -0.000054388 0.003880679 -0.001271358 5 6 -0.005344375 -0.002305841 0.001620998 6 1 0.001186511 0.000407788 -0.000781382 7 6 -0.005323428 0.002307068 0.001594815 8 1 0.001182411 -0.000411175 -0.000779729 9 1 0.000087301 0.000378654 -0.000024653 10 1 0.000085289 -0.000379158 -0.000027910 11 6 0.000736224 0.001038700 -0.000613797 12 1 -0.000558004 -0.000225698 0.000029770 13 1 -0.000690247 -0.000213277 0.000182878 14 6 0.000737554 -0.001037535 -0.000628027 15 1 -0.000550928 0.000225828 0.000032979 16 1 -0.000694069 0.000213436 0.000191510 17 8 0.003072622 0.005462269 0.001073889 18 8 0.003072513 -0.005456460 0.001087695 19 6 0.007260526 0.000000870 -0.008443344 20 1 -0.002181633 -0.000005520 0.002026391 21 1 -0.002040183 -0.000002977 0.002535478 22 1 -0.000085505 -0.001080814 0.000856975 23 1 -0.000092507 0.001080499 0.000858006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443344 RMS 0.002241221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048123 RMS 0.000915224 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3582D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01314 0.01620 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07455 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08824 0.09279 0.09751 0.10087 Eigenvalues --- 0.11663 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16861 0.18496 0.20629 0.23433 0.24216 Eigenvalues --- 0.25527 0.25744 0.27026 0.27414 0.28054 Eigenvalues --- 0.30106 0.31996 0.32908 0.32983 0.33026 Eigenvalues --- 0.33186 0.33195 0.33361 0.33383 0.33842 Eigenvalues --- 0.34369 0.34767 0.35900 0.36214 0.36248 Eigenvalues --- 0.38964 0.39032 0.51773 RFO step: Lambda=-5.06977790D-04 EMin= 3.65884520D-03 Quartic linear search produced a step of 0.17003. Iteration 1 RMS(Cart)= 0.00718966 RMS(Int)= 0.00008154 Iteration 2 RMS(Cart)= 0.00005017 RMS(Int)= 0.00006302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85994 -0.00046 -0.00029 -0.00166 -0.00197 2.85796 R2 2.52445 0.00256 -0.00175 0.00619 0.00438 2.52884 R3 2.05326 0.00009 0.00268 -0.00138 0.00130 2.05456 R4 2.92519 -0.00015 -0.00172 0.00072 -0.00099 2.92421 R5 2.06606 0.00038 -0.00443 0.00409 -0.00034 2.06572 R6 2.94216 -0.00008 0.00079 -0.00104 -0.00025 2.94191 R7 2.85995 -0.00047 -0.00029 -0.00166 -0.00198 2.85797 R8 2.92518 -0.00015 -0.00172 0.00073 -0.00097 2.92422 R9 2.06606 0.00038 -0.00443 0.00409 -0.00034 2.06572 R10 2.94218 -0.00008 0.00079 -0.00105 -0.00026 2.94192 R11 2.05326 0.00009 0.00268 -0.00138 0.00130 2.05456 R12 2.07009 0.00066 -0.00339 0.00443 0.00104 2.07113 R13 2.92945 0.00009 -0.00276 0.00519 0.00242 2.93188 R14 2.71339 -0.00505 -0.00264 -0.01311 -0.01576 2.69763 R15 2.07009 0.00065 -0.00340 0.00442 0.00102 2.07112 R16 2.71329 -0.00504 -0.00262 -0.01306 -0.01570 2.69759 R17 2.07458 -0.00015 -0.00157 0.00046 -0.00111 2.07348 R18 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R19 2.93680 0.00114 0.00241 0.00261 0.00502 2.94182 R20 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R21 2.06940 -0.00053 -0.00301 0.00001 -0.00300 2.06640 R22 2.68718 -0.00399 -0.00578 -0.00940 -0.01514 2.67205 R23 2.68714 -0.00398 -0.00579 -0.00936 -0.01510 2.67204 R24 2.06507 0.00160 -0.00174 0.00661 0.00487 2.06994 R25 2.06817 0.00225 -0.00149 0.00871 0.00721 2.07538 A1 1.99520 -0.00003 -0.00101 0.00277 0.00177 1.99697 A2 2.10721 0.00143 0.00513 0.00592 0.01105 2.11826 A3 2.18077 -0.00140 -0.00413 -0.00869 -0.01282 2.16795 A4 1.90226 -0.00003 0.00017 -0.00151 -0.00133 1.90094 A5 1.96139 -0.00001 0.00048 0.00273 0.00318 1.96457 A6 1.88622 0.00029 0.00233 0.00012 0.00244 1.88866 A7 1.91466 0.00035 -0.00213 0.00408 0.00192 1.91658 A8 1.85709 -0.00084 0.00116 -0.00785 -0.00671 1.85039 A9 1.93886 0.00019 -0.00185 0.00174 -0.00011 1.93876 A10 1.90244 -0.00003 0.00016 -0.00154 -0.00137 1.90107 A11 1.96142 -0.00001 0.00048 0.00271 0.00317 1.96459 A12 1.88600 0.00029 0.00234 0.00018 0.00251 1.88851 A13 1.91461 0.00035 -0.00213 0.00410 0.00195 1.91656 A14 1.85715 -0.00084 0.00116 -0.00788 -0.00675 1.85040 A15 1.93887 0.00019 -0.00185 0.00174 -0.00011 1.93876 A16 1.99519 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18077 -0.00140 -0.00413 -0.00869 -0.01282 2.16795 A18 2.10723 0.00143 0.00513 0.00590 0.01103 2.11826 A19 1.91448 -0.00037 -0.00701 0.00027 -0.00702 1.90746 A20 1.91066 0.00037 -0.00060 0.00248 0.00186 1.91253 A21 1.98559 0.00005 0.00622 -0.00606 0.00015 1.98573 A22 1.96312 -0.00019 -0.00526 -0.00185 -0.00735 1.95577 A23 1.85558 0.00078 0.00717 0.00757 0.01490 1.87048 A24 1.83401 -0.00064 0.00037 -0.00260 -0.00229 1.83172 A25 1.91066 0.00037 -0.00060 0.00247 0.00185 1.91252 A26 1.91435 -0.00037 -0.00699 0.00030 -0.00697 1.90738 A27 1.98576 0.00005 0.00620 -0.00607 0.00013 1.98589 A28 1.96313 -0.00019 -0.00526 -0.00184 -0.00734 1.95579 A29 1.83404 -0.00065 0.00039 -0.00267 -0.00234 1.83170 A30 1.85551 0.00078 0.00716 0.00760 0.01491 1.87042 A31 1.91553 -0.00019 -0.00181 -0.00207 -0.00390 1.91164 A32 1.90817 -0.00025 0.00029 -0.00366 -0.00335 1.90482 A33 1.90728 0.00017 -0.00183 0.00314 0.00130 1.90858 A34 1.85838 0.00031 0.00087 0.00499 0.00584 1.86422 A35 1.93638 -0.00003 0.00036 -0.00148 -0.00114 1.93523 A36 1.93751 -0.00001 0.00221 -0.00102 0.00117 1.93868 A37 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90860 A38 1.91535 -0.00019 -0.00181 -0.00200 -0.00383 1.91152 A39 1.90837 -0.00025 0.00029 -0.00372 -0.00343 1.90494 A40 1.93633 -0.00003 0.00036 -0.00146 -0.00112 1.93521 A41 1.93756 -0.00001 0.00221 -0.00104 0.00115 1.93871 A42 1.85834 0.00031 0.00087 0.00499 0.00585 1.86419 A43 1.88970 0.00052 -0.00178 0.00358 0.00186 1.89156 A44 1.88963 0.00052 -0.00179 0.00362 0.00189 1.89152 A45 1.88088 0.00033 0.00445 -0.00017 0.00420 1.88508 A46 1.88915 0.00062 0.00281 0.00618 0.00880 1.89795 A47 1.92410 0.00046 0.00150 0.00391 0.00532 1.92941 A48 1.88902 0.00063 0.00279 0.00628 0.00889 1.89790 A49 1.92412 0.00047 0.00147 0.00399 0.00537 1.92949 A50 1.95453 -0.00240 -0.01200 -0.01944 -0.03143 1.92310 D1 -0.99743 0.00044 -0.00135 0.00395 0.00260 -0.99483 D2 -3.12363 0.00003 0.00092 -0.00196 -0.00101 -3.12464 D3 1.01395 -0.00041 0.00132 -0.00603 -0.00470 1.00924 D4 2.14620 0.00042 -0.00102 0.00289 0.00187 2.14807 D5 0.02000 0.00000 0.00126 -0.00302 -0.00175 0.01825 D6 -2.12561 -0.00044 0.00166 -0.00709 -0.00544 -2.13105 D7 -0.00015 0.00000 -0.00002 0.00011 0.00009 -0.00006 D8 -3.13954 -0.00003 0.00039 -0.00108 -0.00070 -3.14024 D9 3.13930 0.00003 -0.00037 0.00125 0.00088 3.14019 D10 -0.00008 0.00000 0.00004 0.00006 0.00010 0.00001 D11 3.10985 -0.00043 -0.01067 -0.00472 -0.01527 3.09458 D12 0.94796 -0.00020 0.00156 -0.00424 -0.00268 0.94527 D13 -1.09773 0.00033 -0.00228 0.00115 -0.00115 -1.09888 D14 -1.01906 -0.00024 -0.01136 0.00032 -0.01092 -1.02998 D15 3.10224 0.00000 0.00088 0.00081 0.00166 3.10390 D16 1.05655 0.00053 -0.00297 0.00619 0.00319 1.05974 D17 1.07975 -0.00031 -0.01406 0.00004 -0.01392 1.06583 D18 -1.08213 -0.00007 -0.00183 0.00053 -0.00134 -1.08347 D19 -3.12782 0.00045 -0.00568 0.00591 0.00019 -3.12763 D20 -0.96023 0.00026 -0.00090 0.00540 0.00450 -0.95573 D21 -3.08712 0.00032 0.00103 0.00648 0.00749 -3.07964 D22 1.16377 0.00020 0.00085 0.00375 0.00457 1.16834 D23 1.08059 -0.00006 0.00100 -0.00034 0.00070 1.08129 D24 -1.04630 -0.00001 0.00293 0.00074 0.00369 -1.04261 D25 -3.07859 -0.00012 0.00275 -0.00200 0.00078 -3.07781 D26 -3.11949 -0.00004 -0.00190 0.00077 -0.00110 -3.12059 D27 1.03680 0.00001 0.00003 0.00185 0.00189 1.03869 D28 -0.99550 -0.00011 -0.00015 -0.00088 -0.00102 -0.99652 D29 0.99748 -0.00044 0.00139 -0.00407 -0.00269 0.99480 D30 -2.14621 -0.00042 0.00100 -0.00296 -0.00196 -2.14817 D31 3.12376 -0.00003 -0.00089 0.00184 0.00093 3.12469 D32 -0.01993 -0.00001 -0.00128 0.00295 0.00166 -0.01827 D33 -1.01394 0.00041 -0.00128 0.00594 0.00465 -1.00929 D34 2.12555 0.00043 -0.00167 0.00705 0.00538 2.13093 D35 -0.94723 0.00020 -0.00157 0.00404 0.00248 -0.94476 D36 -3.10905 0.00043 0.01065 0.00450 0.01503 -3.09403 D37 1.09859 -0.00034 0.00229 -0.00143 0.00087 1.09946 D38 -3.10164 0.00000 -0.00087 -0.00099 -0.00184 -3.10348 D39 1.01973 0.00024 0.01135 -0.00053 0.01071 1.03044 D40 -1.05581 -0.00053 0.00298 -0.00646 -0.00345 -1.05926 D41 1.08272 0.00008 0.00184 -0.00070 0.00117 1.08389 D42 -1.07910 0.00031 0.01406 -0.00024 0.01372 -1.06538 D43 3.12855 -0.00046 0.00569 -0.00617 -0.00044 3.12811 D44 3.08817 -0.00032 -0.00107 -0.00686 -0.00790 3.08027 D45 -1.16268 -0.00021 -0.00089 -0.00413 -0.00500 -1.16768 D46 0.96112 -0.00027 0.00087 -0.00571 -0.00484 0.95628 D47 1.04722 0.00001 -0.00297 -0.00109 -0.00407 1.04315 D48 3.07956 0.00012 -0.00279 0.00164 -0.00117 3.07839 D49 -1.07983 0.00006 -0.00103 0.00005 -0.00102 -1.08084 D50 -1.03586 -0.00001 -0.00007 -0.00221 -0.00228 -1.03813 D51 0.99648 0.00010 0.00012 0.00052 0.00062 0.99710 D52 3.12028 0.00004 0.00187 -0.00107 0.00078 3.12106 D53 -0.00051 0.00000 0.00000 0.00016 0.00016 -0.00035 D54 2.13239 -0.00033 -0.01346 0.00105 -0.01235 2.12004 D55 -2.13956 0.00012 -0.00726 0.00762 0.00038 -2.13918 D56 -2.13356 0.00033 0.01348 -0.00069 0.01272 -2.12084 D57 -0.00066 0.00000 0.00002 0.00020 0.00022 -0.00044 D58 2.01057 0.00046 0.00622 0.00677 0.01295 2.02352 D59 2.13833 -0.00012 0.00728 -0.00727 -0.00001 2.13831 D60 -2.01197 -0.00045 -0.00619 -0.00637 -0.01251 -2.02448 D61 -0.00073 0.00000 0.00002 0.00020 0.00021 -0.00052 D62 1.84476 0.00018 0.00532 -0.00015 0.00519 1.84994 D63 -2.32949 0.00029 0.00492 0.00173 0.00680 -2.32270 D64 -0.24491 0.00013 0.00244 0.00194 0.00433 -0.24058 D65 -1.84368 -0.00018 -0.00534 -0.00013 -0.00548 -1.84916 D66 0.24611 -0.00013 -0.00247 -0.00226 -0.00468 0.24143 D67 2.33068 -0.00029 -0.00494 -0.00207 -0.00716 2.32352 D68 -0.00061 0.00000 0.00002 0.00022 0.00024 -0.00037 D69 2.11358 -0.00015 -0.00325 -0.00115 -0.00440 2.10918 D70 -2.10689 0.00021 -0.00055 0.00347 0.00293 -2.10396 D71 -2.11505 0.00015 0.00329 0.00169 0.00498 -2.11008 D72 -0.00085 0.00000 0.00002 0.00032 0.00033 -0.00052 D73 2.06186 0.00036 0.00272 0.00494 0.00767 2.06952 D74 2.10537 -0.00021 0.00060 -0.00293 -0.00234 2.10303 D75 -2.06361 -0.00035 -0.00267 -0.00430 -0.00698 -2.07060 D76 -0.00090 0.00000 0.00003 0.00032 0.00035 -0.00055 D77 0.40924 -0.00005 -0.00293 -0.00332 -0.00623 0.40301 D78 2.44851 0.00119 0.00394 0.00723 0.01128 2.45979 D79 -1.69144 -0.00109 -0.00816 -0.01036 -0.01858 -1.71002 D80 -0.40974 0.00005 0.00294 0.00344 0.00637 -0.40337 D81 -2.44909 -0.00119 -0.00393 -0.00704 -0.01108 -2.46018 D82 1.69093 0.00109 0.00819 0.01044 0.01869 1.70962 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029524 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622156 -0.669791 1.486351 2 6 0 0.729331 -1.294344 0.113141 3 6 0 0.729024 1.294260 0.114330 4 6 0 0.621953 0.668411 1.486965 5 6 0 -0.433573 -0.775516 -0.766061 6 1 0 -0.334435 -1.186799 -1.777109 7 6 0 -0.433576 0.775966 -0.765596 8 1 0 -0.333993 1.187870 -1.776342 9 1 0 0.709100 2.386669 0.148731 10 1 0 0.709691 -2.386789 0.146551 11 6 0 2.036903 0.778797 -0.554523 12 1 0 2.104893 1.170540 -1.577187 13 1 0 2.898292 1.171727 -0.007405 14 6 0 2.036930 -0.777948 -0.555529 15 1 0 2.104403 -1.168346 -1.578744 16 1 0 2.898627 -1.171584 -0.009401 17 8 0 -1.726546 -1.143929 -0.286144 18 8 0 -1.726785 1.144050 -0.286129 19 6 0 -2.334250 -0.000003 0.280858 20 1 0 -3.397830 -0.000082 0.018890 21 1 0 -2.212807 -0.000047 1.372366 22 1 0 0.553166 1.279331 2.383686 23 1 0 0.553542 -1.281554 2.382508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.398199 2.588605 0.000000 4 C 1.338202 2.398193 1.512375 0.000000 5 C 2.489799 1.547424 2.531934 2.876662 0.000000 6 H 3.439845 2.171684 3.296080 3.874360 1.095993 7 C 2.876812 2.531939 1.547429 2.489928 1.551482 8 H 3.874311 3.295784 2.171626 3.439889 2.210310 9 H 3.337474 3.681241 1.093132 2.179650 3.484531 10 H 2.179635 1.093132 3.681241 3.337463 2.176261 11 C 2.874906 2.540361 1.556796 2.486351 2.926412 12 H 3.869185 3.290142 2.183931 3.440970 3.299828 13 H 3.286836 3.286401 2.176134 2.769149 3.933019 14 C 2.486475 1.556792 2.540349 2.875047 2.479458 15 H 3.440991 2.183844 3.289771 3.869096 2.693713 16 H 2.769727 2.176220 3.286773 3.287542 3.439906 17 O 2.980427 2.492666 3.483528 3.456001 1.427526 18 O 3.456766 3.483919 2.492775 2.981051 2.363783 19 C 3.262233 3.330011 3.329639 3.261995 2.304351 20 H 4.331540 4.326367 4.326124 4.331372 3.162952 21 H 2.915230 3.452105 3.451413 2.914762 2.887888 22 H 2.146869 3.436599 2.276209 1.087227 3.888053 23 H 1.087226 2.276201 3.436603 2.146868 3.338256 6 7 8 9 10 6 H 0.000000 7 C 2.210302 0.000000 8 H 2.374670 1.095988 0.000000 9 H 4.191360 2.176250 2.496210 0.000000 10 H 2.496126 3.484551 4.191060 4.773459 0.000000 11 C 3.313839 2.479481 2.698393 2.200654 3.503418 12 H 3.398138 2.694103 2.447065 2.531008 4.191951 13 H 4.375503 3.439887 3.684706 2.508590 4.180517 14 C 2.698664 2.926119 3.313019 3.503415 2.200648 15 H 2.446961 3.298923 3.396553 4.191559 2.531101 16 H 3.684795 3.932983 4.374807 4.180933 2.508483 17 O 2.040291 2.363820 3.097932 4.311219 2.768967 18 O 3.097502 1.427503 2.040226 2.768888 4.311665 19 C 3.105314 2.304291 3.105502 3.869837 3.870447 20 H 3.744102 3.162985 3.744488 4.751875 4.752304 21 H 3.854330 2.887688 3.854277 3.966262 3.967387 22 H 4.917504 3.338415 4.254556 2.499108 4.297640 23 H 4.254397 3.888232 4.917500 4.297653 2.499086 11 12 13 14 15 11 C 0.000000 12 H 1.097236 0.000000 13 H 1.093492 1.758892 0.000000 14 C 1.556745 2.201138 2.200822 0.000000 15 H 2.201125 2.338886 2.928363 1.097238 0.000000 16 H 2.200844 2.928056 2.343312 1.093493 1.758875 17 O 4.234673 4.658700 5.179681 3.790813 4.043214 18 O 3.790883 4.043425 4.633551 4.234643 4.657899 19 C 4.517895 4.952625 5.369874 4.517959 4.952250 20 H 5.520125 5.847887 6.404294 5.520113 5.847379 21 H 4.730702 5.358421 5.422192 4.730980 5.358384 22 H 3.329427 4.255374 3.350897 3.882388 4.909003 23 H 3.882210 4.909037 4.150678 3.329583 4.255526 16 17 18 19 20 16 H 0.000000 17 O 4.633528 0.000000 18 O 5.180075 2.287979 0.000000 19 C 5.370275 1.413987 1.413983 0.000000 20 H 6.404575 2.048077 2.048040 1.095367 0.000000 21 H 5.422964 2.072576 2.072627 1.098243 1.798938 22 H 4.151510 4.265825 3.513459 3.794173 4.779072 23 H 3.351528 3.512755 4.266740 3.794555 4.779352 21 22 23 21 H 0.000000 22 H 3.210947 0.000000 23 H 3.211750 2.560885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.629929 0.669635 1.480465 2 6 0 -0.729060 1.294337 0.106719 3 6 0 -0.728737 -1.294267 0.107628 4 6 0 -0.629718 -0.668567 1.480935 5 6 0 0.438980 0.775614 -0.765709 6 1 0 0.345766 1.187006 -1.777277 7 6 0 0.438994 -0.775868 -0.765413 8 1 0 0.345339 -1.187663 -1.776770 9 1 0 -0.709006 -2.386680 0.142026 10 1 0 -0.709625 2.386779 0.140362 11 6 0 -2.032679 -0.778742 -0.568822 12 1 0 -2.094671 -1.170374 -1.591909 13 1 0 -2.897256 -1.171738 -0.026804 14 6 0 -2.032713 0.778003 -0.569659 15 1 0 -2.094192 1.168512 -1.593209 16 1 0 -2.897599 1.171573 -0.028546 17 8 0 1.729116 1.143985 -0.278184 18 8 0 1.729375 -1.143994 -0.278417 19 6 0 2.333497 0.000003 0.292245 20 1 0 3.398594 0.000119 0.036514 21 1 0 2.205660 -0.000074 1.383023 22 1 0 -0.566181 -1.279583 2.377978 23 1 0 -0.566573 1.281302 2.377076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387860 1.1641949 1.0614508 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1309476864 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000134 0.000017 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670116 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161534 -0.001024486 -0.000227049 2 6 0.000285139 0.000618358 0.000756056 3 6 0.000289365 -0.000617764 0.000757053 4 6 0.000151047 0.001025721 -0.000227550 5 6 -0.001291597 -0.001193182 0.000413219 6 1 -0.000100942 -0.000151959 -0.000568942 7 6 -0.001286759 0.001185532 0.000408638 8 1 -0.000103051 0.000151468 -0.000570249 9 1 -0.000008144 0.000482458 0.000036400 10 1 -0.000009122 -0.000482195 0.000034884 11 6 -0.000022440 -0.000313560 -0.000026811 12 1 0.000014798 -0.000056661 -0.000163735 13 1 0.000461443 -0.000081858 0.000172735 14 6 -0.000021995 0.000313090 -0.000029006 15 1 0.000018684 0.000057200 -0.000163963 16 1 0.000457470 0.000082584 0.000176853 17 8 0.001064749 0.000986718 -0.000148741 18 8 0.001061634 -0.000984162 -0.000134043 19 6 -0.000249884 -0.000001156 -0.000775030 20 1 -0.000706736 0.000000483 -0.000119214 21 1 -0.000110696 0.000003042 0.000760965 22 1 -0.000027171 -0.000408813 -0.000181626 23 1 -0.000027327 0.000409141 -0.000180843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291597 RMS 0.000527114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838733 RMS 0.000254830 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5776D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01164 0.01269 0.01620 Eigenvalues --- 0.01844 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08305 Eigenvalues --- 0.08388 0.08822 0.09073 0.09866 0.10130 Eigenvalues --- 0.11742 0.12149 0.12376 0.14944 0.16000 Eigenvalues --- 0.16847 0.18518 0.20511 0.23413 0.24224 Eigenvalues --- 0.25537 0.25598 0.27290 0.27648 0.28069 Eigenvalues --- 0.30093 0.32571 0.32908 0.33026 0.33096 Eigenvalues --- 0.33184 0.33195 0.33359 0.33383 0.33842 Eigenvalues --- 0.34070 0.35490 0.35893 0.36214 0.36479 Eigenvalues --- 0.37859 0.39044 0.51522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21742138D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07262 -0.07262 Iteration 1 RMS(Cart)= 0.00579547 RMS(Int)= 0.00002450 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00014 -0.00169 -0.00184 2.85613 R2 2.52884 0.00034 0.00032 0.00050 0.00081 2.52965 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05372 R4 2.92421 0.00084 -0.00007 0.00328 0.00321 2.92741 R5 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R6 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R8 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R12 2.07113 0.00057 0.00008 0.00160 0.00167 2.07280 R13 2.93188 0.00063 0.00018 0.00269 0.00287 2.93474 R14 2.69763 -0.00072 -0.00114 -0.00206 -0.00320 2.69443 R15 2.07112 0.00057 0.00007 0.00160 0.00167 2.07279 R16 2.69759 -0.00072 -0.00114 -0.00204 -0.00318 2.69441 R17 2.07348 0.00013 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94182 -0.00027 0.00036 -0.00131 -0.00094 2.94088 R20 2.07348 0.00013 -0.00008 0.00033 0.00024 2.07372 R21 2.06640 0.00042 -0.00022 0.00114 0.00093 2.06733 R22 2.67205 -0.00005 -0.00110 -0.00045 -0.00154 2.67051 R23 2.67204 -0.00006 -0.00110 -0.00046 -0.00156 2.67048 R24 2.06994 0.00071 0.00035 0.00209 0.00244 2.07238 R25 2.07538 0.00075 0.00052 0.00220 0.00272 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00080 0.00182 0.00262 2.12088 A3 2.16795 -0.00028 -0.00093 -0.00192 -0.00285 2.16511 A4 1.90094 0.00010 -0.00010 0.00045 0.00035 1.90129 A5 1.96457 0.00001 0.00023 -0.00035 -0.00012 1.96445 A6 1.88866 -0.00017 0.00018 -0.00062 -0.00045 1.88821 A7 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91639 A8 1.85039 0.00011 -0.00049 0.00116 0.00067 1.85105 A9 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A10 1.90107 0.00010 -0.00010 0.00039 0.00030 1.90137 A11 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A12 1.88851 -0.00017 0.00018 -0.00055 -0.00037 1.88814 A13 1.91656 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A14 1.85040 0.00011 -0.00049 0.00114 0.00065 1.85105 A15 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00093 -0.00192 -0.00285 2.16511 A18 2.11826 0.00021 0.00080 0.00182 0.00262 2.12088 A19 1.90746 0.00001 -0.00051 0.00029 -0.00023 1.90723 A20 1.91253 -0.00016 0.00014 -0.00095 -0.00082 1.91171 A21 1.98573 0.00044 0.00001 0.00322 0.00324 1.98897 A22 1.95577 0.00007 -0.00053 -0.00084 -0.00137 1.95440 A23 1.87048 -0.00010 0.00108 -0.00094 0.00015 1.87062 A24 1.83172 -0.00026 -0.00017 -0.00080 -0.00098 1.83074 A25 1.91252 -0.00016 0.00013 -0.00096 -0.00082 1.91170 A26 1.90738 0.00001 -0.00051 0.00031 -0.00021 1.90717 A27 1.98589 0.00044 0.00001 0.00318 0.00320 1.98909 A28 1.95579 0.00007 -0.00053 -0.00084 -0.00137 1.95442 A29 1.83170 -0.00026 -0.00017 -0.00078 -0.00096 1.83074 A30 1.87042 -0.00010 0.00108 -0.00094 0.00015 1.87057 A31 1.91164 0.00000 -0.00028 0.00041 0.00013 1.91177 A32 1.90482 0.00016 -0.00024 0.00210 0.00186 1.90668 A33 1.90858 0.00005 0.00009 -0.00003 0.00007 1.90865 A34 1.86422 0.00004 0.00042 0.00049 0.00091 1.86513 A35 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A36 1.93868 -0.00022 0.00009 -0.00194 -0.00186 1.93683 A37 1.90860 0.00005 0.00009 -0.00004 0.00006 1.90865 A38 1.91152 0.00001 -0.00028 0.00046 0.00018 1.91170 A39 1.90494 0.00016 -0.00025 0.00205 0.00180 1.90674 A40 1.93521 -0.00003 -0.00008 -0.00094 -0.00102 1.93419 A41 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93684 A42 1.86419 0.00004 0.00043 0.00050 0.00093 1.86511 A43 1.89156 0.00063 0.00014 0.00442 0.00452 1.89609 A44 1.89152 0.00063 0.00014 0.00443 0.00453 1.89605 A45 1.88508 -0.00063 0.00030 -0.00112 -0.00085 1.88423 A46 1.89795 0.00027 0.00064 0.00137 0.00200 1.89995 A47 1.92941 0.00011 0.00039 0.00010 0.00049 1.92990 A48 1.89790 0.00027 0.00065 0.00135 0.00200 1.89990 A49 1.92949 0.00011 0.00039 0.00005 0.00045 1.92994 A50 1.92310 -0.00013 -0.00228 -0.00168 -0.00396 1.91914 D1 -0.99483 -0.00008 0.00019 -0.00083 -0.00063 -0.99546 D2 -3.12464 -0.00003 -0.00007 -0.00048 -0.00055 -3.12520 D3 1.00924 0.00001 -0.00034 0.00044 0.00010 1.00935 D4 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D5 0.01825 -0.00002 -0.00013 -0.00184 -0.00197 0.01628 D6 -2.13105 0.00002 -0.00039 -0.00092 -0.00132 -2.13236 D7 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00006 D8 -3.14024 0.00001 -0.00005 -0.00140 -0.00145 3.14150 D9 3.14019 -0.00001 0.00006 0.00140 0.00146 -3.14153 D10 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D11 3.09458 -0.00007 -0.00111 -0.00133 -0.00244 3.09214 D12 0.94527 -0.00005 -0.00019 0.00014 -0.00005 0.94522 D13 -1.09888 0.00010 -0.00008 -0.00021 -0.00029 -1.09917 D14 -1.02998 -0.00005 -0.00079 -0.00170 -0.00249 -1.03247 D15 3.10390 -0.00004 0.00012 -0.00022 -0.00010 3.10380 D16 1.05974 0.00012 0.00023 -0.00058 -0.00034 1.05940 D17 1.06583 0.00003 -0.00101 -0.00144 -0.00244 1.06339 D18 -1.08347 0.00004 -0.00010 0.00004 -0.00006 -1.08353 D19 -3.12763 0.00020 0.00001 -0.00031 -0.00029 -3.12792 D20 -0.95573 0.00001 0.00033 -0.00040 -0.00008 -0.95581 D21 -3.07964 0.00001 0.00054 0.00049 0.00103 -3.07860 D22 1.16834 -0.00012 0.00033 -0.00154 -0.00121 1.16713 D23 1.08129 0.00010 0.00005 0.00041 0.00046 1.08175 D24 -1.04261 0.00010 0.00027 0.00130 0.00157 -1.04104 D25 -3.07781 -0.00004 0.00006 -0.00074 -0.00068 -3.07849 D26 -3.12059 0.00008 -0.00008 0.00060 0.00052 -3.12008 D27 1.03869 0.00008 0.00014 0.00149 0.00163 1.04031 D28 -0.99652 -0.00006 -0.00007 -0.00055 -0.00062 -0.99714 D29 0.99480 0.00008 -0.00020 0.00088 0.00068 0.99548 D30 -2.14817 0.00007 -0.00014 0.00223 0.00208 -2.14608 D31 3.12469 0.00003 0.00007 0.00050 0.00057 3.12526 D32 -0.01827 0.00002 0.00012 0.00185 0.00197 -0.01630 D33 -1.00929 -0.00001 0.00034 -0.00037 -0.00003 -1.00932 D34 2.13093 -0.00002 0.00039 0.00097 0.00137 2.13230 D35 -0.94476 0.00005 0.00018 -0.00033 -0.00014 -0.94490 D36 -3.09403 0.00006 0.00109 0.00114 0.00223 -3.09180 D37 1.09946 -0.00010 0.00006 0.00003 0.00009 1.09955 D38 -3.10348 0.00004 -0.00013 0.00008 -0.00005 -3.10353 D39 1.03044 0.00005 0.00078 0.00154 0.00232 1.03276 D40 -1.05926 -0.00012 -0.00025 0.00043 0.00018 -1.05908 D41 1.08389 -0.00004 0.00009 -0.00018 -0.00009 1.08380 D42 -1.06538 -0.00003 0.00100 0.00129 0.00228 -1.06309 D43 3.12811 -0.00019 -0.00003 0.00018 0.00014 3.12825 D44 3.08027 -0.00001 -0.00057 -0.00077 -0.00134 3.07893 D45 -1.16768 0.00012 -0.00036 0.00125 0.00089 -1.16679 D46 0.95628 -0.00001 -0.00035 0.00016 -0.00019 0.95609 D47 1.04315 -0.00010 -0.00030 -0.00154 -0.00184 1.04132 D48 3.07839 0.00004 -0.00009 0.00048 0.00040 3.07879 D49 -1.08084 -0.00010 -0.00007 -0.00061 -0.00068 -1.08152 D50 -1.03813 -0.00008 -0.00017 -0.00172 -0.00189 -1.04003 D51 0.99710 0.00006 0.00005 0.00030 0.00034 0.99744 D52 3.12106 -0.00008 0.00006 -0.00079 -0.00074 3.12032 D53 -0.00035 0.00000 0.00001 0.00012 0.00013 -0.00022 D54 2.12004 -0.00005 -0.00090 -0.00071 -0.00161 2.11843 D55 -2.13918 -0.00028 0.00003 -0.00269 -0.00267 -2.14185 D56 -2.12084 0.00005 0.00092 0.00097 0.00189 -2.11894 D57 -0.00044 0.00000 0.00002 0.00014 0.00015 -0.00029 D58 2.02352 -0.00023 0.00094 -0.00184 -0.00090 2.02262 D59 2.13831 0.00029 0.00000 0.00297 0.00297 2.14128 D60 -2.02448 0.00024 -0.00091 0.00213 0.00123 -2.02325 D61 -0.00052 0.00000 0.00002 0.00015 0.00017 -0.00035 D62 1.84994 -0.00005 0.00038 0.00743 0.00781 1.85776 D63 -2.32270 0.00017 0.00049 0.00915 0.00966 -2.31304 D64 -0.24058 0.00007 0.00031 0.00733 0.00765 -0.23293 D65 -1.84916 0.00004 -0.00040 -0.00767 -0.00808 -1.85723 D66 0.24143 -0.00007 -0.00034 -0.00758 -0.00793 0.23350 D67 2.32352 -0.00017 -0.00052 -0.00939 -0.00992 2.31360 D68 -0.00037 0.00000 0.00002 0.00016 0.00017 -0.00020 D69 2.10918 0.00002 -0.00032 0.00011 -0.00021 2.10897 D70 -2.10396 -0.00009 0.00021 -0.00113 -0.00092 -2.10488 D71 -2.11008 -0.00002 0.00036 0.00027 0.00063 -2.10945 D72 -0.00052 0.00000 0.00002 0.00022 0.00024 -0.00028 D73 2.06952 -0.00011 0.00056 -0.00102 -0.00047 2.06906 D74 2.10303 0.00009 -0.00017 0.00152 0.00135 2.10438 D75 -2.07060 0.00012 -0.00051 0.00147 0.00096 -2.06963 D76 -0.00055 0.00000 0.00003 0.00023 0.00026 -0.00030 D77 0.40301 -0.00028 -0.00045 -0.01312 -0.01357 0.38944 D78 2.45979 -0.00016 0.00082 -0.01139 -0.01057 2.44922 D79 -1.71002 -0.00008 -0.00135 -0.01254 -0.01388 -1.72390 D80 -0.40337 0.00028 0.00046 0.01323 0.01369 -0.38968 D81 -2.46018 0.00016 -0.00080 0.01149 0.01068 -2.44949 D82 1.70962 0.00009 0.00136 0.01267 0.01402 1.72364 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045733 0.001800 NO RMS Displacement 0.005795 0.001200 NO Predicted change in Energy=-3.104413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628386 -0.669990 1.487717 2 6 0 0.731773 -1.294462 0.115250 3 6 0 0.731537 1.294403 0.116441 4 6 0 0.628221 0.668643 1.488330 5 6 0 -0.435095 -0.776226 -0.762033 6 1 0 -0.336729 -1.186383 -1.774573 7 6 0 -0.435122 0.776773 -0.761476 8 1 0 -0.336478 1.187678 -1.773680 9 1 0 0.712265 2.387458 0.151356 10 1 0 0.712708 -2.387552 0.149163 11 6 0 2.038480 0.778521 -0.555934 12 1 0 2.103523 1.169162 -1.579350 13 1 0 2.902847 1.169796 -0.011348 14 6 0 2.038535 -0.777727 -0.556805 15 1 0 2.103320 -1.167213 -1.580680 16 1 0 2.903087 -1.169564 -0.012915 17 8 0 -1.726947 -1.142899 -0.282803 18 8 0 -1.727145 1.143048 -0.282433 19 6 0 -2.342593 -0.000062 0.275727 20 1 0 -3.404565 -0.000074 0.002094 21 1 0 -2.237008 -0.000252 1.370329 22 1 0 0.560463 1.276755 2.386502 23 1 0 0.560753 -1.278941 2.385328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.397890 2.588865 0.000000 4 C 1.338633 2.397885 1.511400 0.000000 5 C 2.490714 1.549121 2.533821 2.877920 0.000000 6 H 3.441024 2.173663 3.297184 3.875408 1.096878 7 C 2.878027 2.533832 1.549119 2.490786 1.553000 8 H 3.875384 3.297004 2.173615 3.441039 2.211351 9 H 3.337797 3.682149 1.093783 2.179195 3.487064 10 H 2.179187 1.093782 3.682149 3.337789 2.178096 11 C 2.874554 2.540715 1.557665 2.485945 2.928871 12 H 3.868515 3.289804 2.184889 3.440596 3.301079 13 H 3.287124 3.286664 2.178633 2.770219 3.936037 14 C 2.486000 1.557659 2.540714 2.874639 2.482129 15 H 3.440599 2.184837 3.289614 3.868476 2.695663 16 H 2.770511 2.178676 3.286866 3.287515 3.443740 17 O 2.984289 2.495340 3.484822 3.459106 1.425831 18 O 3.459634 3.485095 2.495421 2.984696 2.362843 19 C 3.277872 3.339603 3.339354 3.277699 2.306063 20 H 4.349777 4.335613 4.335445 4.349649 3.162919 21 H 2.944964 3.473307 3.472842 2.944636 2.897585 22 H 2.145284 3.434980 2.276566 1.086786 3.888334 23 H 1.086784 2.276564 3.434983 2.145283 3.339209 6 7 8 9 10 6 H 0.000000 7 C 2.211341 0.000000 8 H 2.374061 1.096873 0.000000 9 H 4.193082 2.178087 2.499019 0.000000 10 H 2.498978 3.487081 4.192898 4.775011 0.000000 11 C 3.314747 2.482127 2.700137 2.201768 3.504120 12 H 3.397283 2.695850 2.447798 2.532822 4.191938 13 H 4.376688 3.443718 3.687731 2.511538 4.180574 14 C 2.700341 2.928710 3.314256 3.504124 2.201760 15 H 2.447816 3.300586 3.396377 4.191738 2.532862 16 H 3.687835 3.936014 4.376261 4.180800 2.511478 17 O 2.039602 2.362855 3.096402 4.312966 2.772666 18 O 3.096125 1.425820 2.039550 2.772625 4.313270 19 C 3.103962 2.306016 3.104076 3.879160 3.879561 20 H 3.738381 3.162929 3.738620 4.761394 4.761683 21 H 3.861137 2.897439 3.861086 3.985633 3.986386 22 H 4.917982 3.339301 4.256706 2.500516 4.296046 23 H 4.256621 3.888457 4.917985 4.296052 2.500509 11 12 13 14 15 11 C 0.000000 12 H 1.097366 0.000000 13 H 1.093984 1.759986 0.000000 14 C 1.556249 2.200045 2.199411 0.000000 15 H 2.200043 2.336375 2.926373 1.097368 0.000000 16 H 2.199420 2.926202 2.339360 1.093984 1.759977 17 O 4.236142 4.658236 5.182397 3.793058 4.044258 18 O 3.793101 4.044341 4.637999 4.236155 4.657812 19 C 4.526771 4.957454 5.381972 4.526826 4.957281 20 H 5.526694 5.848685 6.415000 5.526704 5.848434 21 H 4.753607 5.376649 5.449418 4.753797 5.376681 22 H 3.330270 4.256829 3.353786 3.881836 4.908351 23 H 3.881733 4.908362 4.150394 3.330346 4.256902 16 17 18 19 20 16 H 0.000000 17 O 4.637970 0.000000 18 O 5.182650 2.285947 0.000000 19 C 5.382212 1.413171 1.413160 0.000000 20 H 6.415170 2.049785 2.049736 1.096658 0.000000 21 H 5.449883 2.073318 2.073335 1.099683 1.798682 22 H 4.150850 4.267571 3.517704 3.809642 4.799702 23 H 3.354111 3.517243 4.268191 3.809903 4.799901 21 22 23 21 H 0.000000 22 H 3.238704 0.000000 23 H 3.239249 2.555696 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.636874 0.669686 1.480302 2 6 0 -0.731090 1.294453 0.107310 3 6 0 -0.730857 -1.294412 0.107945 4 6 0 -0.636709 -0.668947 1.480629 5 6 0 0.441613 0.776407 -0.762270 6 1 0 0.350014 1.186781 -1.775356 7 6 0 0.441640 -0.776593 -0.762046 8 1 0 0.349762 -1.187280 -1.774975 9 1 0 -0.711816 -2.387475 0.142753 10 1 0 -0.712255 2.387536 0.141585 11 6 0 -2.033280 -0.778386 -0.573035 12 1 0 -2.091483 -1.168807 -1.596947 13 1 0 -2.901265 -1.169779 -0.034320 14 6 0 -2.033332 0.777862 -0.573572 15 1 0 -2.091276 1.167568 -1.597773 16 1 0 -2.901499 1.169581 -0.035386 17 8 0 1.730235 1.142977 -0.274341 18 8 0 1.730435 -1.142970 -0.274461 19 6 0 2.342138 0.000021 0.288044 20 1 0 3.405914 0.000092 0.021511 21 1 0 2.229243 -0.000025 1.381916 22 1 0 -0.574953 -1.277252 2.379102 23 1 0 -0.575239 1.278443 2.378476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400998 1.1612055 1.0588902 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119218716 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= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000678 0.000005 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700878 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131116 -0.000139435 -0.000074133 2 6 0.000092485 -0.000002279 0.000342327 3 6 0.000093908 0.000003182 0.000343141 4 6 -0.000131017 0.000140581 -0.000074061 5 6 -0.000249909 -0.000267221 -0.000241906 6 1 -0.000014085 -0.000034530 -0.000066254 7 6 -0.000246830 0.000266257 -0.000247309 8 1 -0.000015037 0.000033092 -0.000068387 9 1 0.000005288 0.000089964 -0.000028978 10 1 0.000004348 -0.000089979 -0.000029421 11 6 -0.000250542 -0.000135873 -0.000056529 12 1 0.000037309 0.000046965 -0.000024143 13 1 0.000019982 0.000070310 0.000043065 14 6 -0.000250453 0.000135988 -0.000059830 15 1 0.000039748 -0.000045891 -0.000024270 16 1 0.000018235 -0.000070388 0.000045446 17 8 0.000522101 -0.000194090 0.000157617 18 8 0.000526619 0.000195891 0.000164513 19 6 -0.000247917 -0.000000813 0.000265340 20 1 0.000060496 -0.000001707 -0.000270965 21 1 0.000110585 0.000000103 0.000057753 22 1 0.000002670 -0.000024315 -0.000076674 23 1 0.000003133 0.000024189 -0.000076343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526619 RMS 0.000164161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384961 RMS 0.000088203 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-05 DEPred=-3.10D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2623D-01 Trust test= 9.91D-01 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01165 0.01621 Eigenvalues --- 0.01840 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05550 0.06534 0.06855 Eigenvalues --- 0.07467 0.07565 0.07737 0.07812 0.08227 Eigenvalues --- 0.08376 0.08838 0.09667 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12402 0.15077 0.16000 Eigenvalues --- 0.16866 0.18519 0.21758 0.23583 0.24233 Eigenvalues --- 0.25354 0.25538 0.27286 0.28071 0.28762 Eigenvalues --- 0.29830 0.32498 0.32908 0.33026 0.33093 Eigenvalues --- 0.33192 0.33196 0.33350 0.33383 0.33764 Eigenvalues --- 0.33931 0.34898 0.35913 0.36214 0.36247 Eigenvalues --- 0.37241 0.39071 0.51357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00387021D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98564 0.03371 -0.01936 Iteration 1 RMS(Cart)= 0.00127048 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R4 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94328 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R13 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R14 2.69443 -0.00038 -0.00026 -0.00112 -0.00138 2.69305 R15 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R16 2.69441 -0.00038 -0.00026 -0.00112 -0.00137 2.69304 R17 2.07372 0.00004 -0.00002 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R22 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67048 0.00021 -0.00027 0.00043 0.00016 2.67064 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00052 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A4 1.90129 -0.00006 -0.00003 -0.00082 -0.00085 1.90044 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88821 0.00005 0.00005 0.00069 0.00074 1.88896 A7 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A8 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85086 A9 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A10 1.90137 -0.00006 -0.00003 -0.00085 -0.00088 1.90049 A11 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A12 1.88814 0.00005 0.00005 0.00072 0.00078 1.88892 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A18 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12108 A19 1.90723 0.00010 -0.00013 0.00092 0.00079 1.90802 A20 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A21 1.98897 -0.00024 -0.00004 -0.00203 -0.00208 1.98690 A22 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A23 1.87062 0.00008 0.00029 0.00064 0.00093 1.87155 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90717 0.00010 -0.00013 0.00094 0.00080 1.90798 A27 1.98909 -0.00024 -0.00004 -0.00206 -0.00211 1.98698 A28 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87057 0.00008 0.00029 0.00066 0.00095 1.87151 A31 1.91177 0.00000 -0.00008 0.00022 0.00014 1.91191 A32 1.90668 -0.00006 -0.00009 -0.00028 -0.00037 1.90630 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A34 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A35 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.91170 0.00000 -0.00008 0.00025 0.00018 1.91188 A39 1.90674 -0.00006 -0.00009 -0.00031 -0.00041 1.90634 A40 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A43 1.89609 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89605 -0.00012 -0.00003 0.00094 0.00091 1.89696 A45 1.88423 0.00009 0.00009 0.00054 0.00062 1.88485 A46 1.89995 -0.00009 0.00014 -0.00088 -0.00074 1.89922 A47 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A48 1.89990 -0.00009 0.00014 -0.00086 -0.00072 1.89918 A49 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.99546 -0.00003 0.00006 -0.00081 -0.00075 -0.99621 D2 -3.12520 -0.00002 -0.00001 -0.00028 -0.00029 -3.12549 D3 1.00935 -0.00010 -0.00009 -0.00094 -0.00103 1.00832 D4 2.14601 0.00000 0.00007 -0.00077 -0.00071 2.14531 D5 0.01628 0.00002 -0.00001 -0.00024 -0.00025 0.01603 D6 -2.13236 -0.00006 -0.00009 -0.00090 -0.00098 -2.13335 D7 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D8 3.14150 0.00004 0.00001 0.00002 0.00003 3.14154 D9 -3.14153 -0.00004 0.00000 -0.00001 -0.00001 -3.14155 D10 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 D11 3.09214 0.00004 -0.00026 0.00164 0.00138 3.09352 D12 0.94522 0.00001 -0.00005 0.00043 0.00037 0.94559 D13 -1.09917 0.00005 -0.00002 0.00178 0.00176 -1.09741 D14 -1.03247 0.00003 -0.00018 0.00137 0.00119 -1.03128 D15 3.10380 0.00000 0.00003 0.00016 0.00019 3.10399 D16 1.05940 0.00004 0.00007 0.00151 0.00157 1.06098 D17 1.06339 0.00004 -0.00023 0.00126 0.00103 1.06441 D18 -1.08353 0.00001 -0.00003 0.00005 0.00003 -1.08351 D19 -3.12792 0.00005 0.00001 0.00140 0.00141 -3.12652 D20 -0.95581 0.00009 0.00009 0.00078 0.00087 -0.95494 D21 -3.07860 0.00004 0.00013 0.00023 0.00036 -3.07824 D22 1.16713 0.00008 0.00011 0.00058 0.00069 1.16782 D23 1.08175 0.00002 0.00001 0.00014 0.00015 1.08190 D24 -1.04104 -0.00004 0.00005 -0.00041 -0.00036 -1.04140 D25 -3.07849 0.00000 0.00002 -0.00006 -0.00004 -3.07853 D26 -3.12008 0.00002 -0.00003 -0.00003 -0.00005 -3.12013 D27 1.04031 -0.00004 0.00001 -0.00058 -0.00056 1.03975 D28 -0.99714 0.00000 -0.00001 -0.00023 -0.00024 -0.99738 D29 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99621 D30 -2.14608 0.00000 -0.00007 0.00080 0.00073 -2.14535 D31 3.12526 0.00002 0.00001 0.00025 0.00026 3.12552 D32 -0.01630 -0.00002 0.00000 0.00026 0.00026 -0.01604 D33 -1.00932 0.00010 0.00009 0.00092 0.00101 -1.00831 D34 2.13230 0.00006 0.00008 0.00093 0.00101 2.13331 D35 -0.94490 -0.00001 0.00005 -0.00054 -0.00049 -0.94539 D36 -3.09180 -0.00004 0.00026 -0.00176 -0.00151 -3.09330 D37 1.09955 -0.00005 0.00002 -0.00191 -0.00190 1.09765 D38 -3.10353 0.00000 -0.00003 -0.00026 -0.00029 -3.10382 D39 1.03276 -0.00003 0.00017 -0.00148 -0.00130 1.03146 D40 -1.05908 -0.00004 -0.00007 -0.00163 -0.00170 -1.06078 D41 1.08380 -0.00001 0.00002 -0.00015 -0.00012 1.08368 D42 -1.06309 -0.00004 0.00023 -0.00137 -0.00114 -1.06423 D43 3.12825 -0.00005 -0.00001 -0.00152 -0.00153 3.12672 D44 3.07893 -0.00003 -0.00013 -0.00038 -0.00051 3.07842 D45 -1.16679 -0.00008 -0.00011 -0.00074 -0.00085 -1.16763 D46 0.95609 -0.00009 -0.00009 -0.00091 -0.00100 0.95509 D47 1.04132 0.00004 -0.00005 0.00028 0.00023 1.04154 D48 3.07879 0.00000 -0.00003 -0.00008 -0.00011 3.07868 D49 -1.08152 -0.00002 -0.00001 -0.00025 -0.00026 -1.08178 D50 -1.04003 0.00004 -0.00002 0.00044 0.00043 -1.03960 D51 0.99744 0.00000 0.00001 0.00009 0.00009 0.99754 D52 3.12032 -0.00002 0.00003 -0.00009 -0.00006 3.12026 D53 -0.00022 0.00000 0.00000 0.00008 0.00008 -0.00014 D54 2.11843 0.00011 -0.00022 0.00151 0.00130 2.11973 D55 -2.14185 0.00023 0.00005 0.00263 0.00268 -2.13917 D56 -2.11894 -0.00011 0.00022 -0.00133 -0.00111 -2.12005 D57 -0.00029 0.00000 0.00000 0.00011 0.00011 -0.00018 D58 2.02262 0.00013 0.00026 0.00122 0.00149 2.02410 D59 2.14128 -0.00023 -0.00004 -0.00243 -0.00247 2.13881 D60 -2.02325 -0.00013 -0.00026 -0.00100 -0.00126 -2.02451 D61 -0.00035 0.00000 0.00000 0.00012 0.00012 -0.00023 D62 1.85776 -0.00004 -0.00001 0.00183 0.00182 1.85958 D63 -2.31304 -0.00002 -0.00001 0.00217 0.00216 -2.31088 D64 -0.23293 0.00004 -0.00003 0.00322 0.00319 -0.22974 D65 -1.85723 0.00004 0.00001 -0.00201 -0.00201 -1.85924 D66 0.23350 -0.00004 0.00002 -0.00341 -0.00339 0.23011 D67 2.31360 0.00001 0.00000 -0.00236 -0.00236 2.31124 D68 -0.00020 0.00000 0.00000 0.00009 0.00009 -0.00011 D69 2.10897 0.00004 -0.00008 0.00068 0.00060 2.10956 D70 -2.10488 0.00005 0.00007 0.00042 0.00049 -2.10439 D71 -2.10945 -0.00004 0.00009 -0.00045 -0.00037 -2.10982 D72 -0.00028 0.00000 0.00000 0.00013 0.00014 -0.00014 D73 2.06906 0.00001 0.00016 -0.00013 0.00003 2.06908 D74 2.10438 -0.00005 -0.00006 -0.00019 -0.00025 2.10413 D75 -2.06963 0.00000 -0.00015 0.00040 0.00025 -2.06938 D76 -0.00030 0.00000 0.00000 0.00014 0.00014 -0.00015 D77 0.38944 -0.00005 0.00007 -0.00554 -0.00547 0.38397 D78 2.44922 -0.00016 0.00037 -0.00675 -0.00638 2.44284 D79 -1.72390 -0.00001 -0.00016 -0.00564 -0.00580 -1.72970 D80 -0.38968 0.00005 -0.00007 0.00563 0.00555 -0.38412 D81 -2.44949 0.00016 -0.00037 0.00684 0.00647 -2.44302 D82 1.72364 0.00001 0.00016 0.00572 0.00588 1.72953 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.006034 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-5.064514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627443 -0.670039 1.487046 2 6 0 0.732192 -1.294684 0.115140 3 6 0 0.732012 1.294651 0.116325 4 6 0 0.627330 0.668732 1.487658 5 6 0 -0.434877 -0.776663 -0.762183 6 1 0 -0.337769 -1.187355 -1.774832 7 6 0 -0.434915 0.777276 -0.761569 8 1 0 -0.337643 1.188786 -1.773867 9 1 0 0.713020 2.387886 0.151127 10 1 0 0.713354 -2.387953 0.148943 11 6 0 2.038489 0.778443 -0.556355 12 1 0 2.103647 1.169263 -1.579765 13 1 0 2.902975 1.169740 -0.011712 14 6 0 2.038551 -0.777682 -0.557151 15 1 0 2.103592 -1.167447 -1.580971 16 1 0 2.903150 -1.169472 -0.013043 17 8 0 -1.724800 -1.143219 -0.279851 18 8 0 -1.724961 1.143376 -0.279240 19 6 0 -2.341780 -0.000109 0.276844 20 1 0 -3.402818 -0.000086 -0.001026 21 1 0 -2.239548 -0.000414 1.372038 22 1 0 0.558685 1.276380 2.385908 23 1 0 0.558886 -1.278517 2.384740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511053 0.000000 3 C 2.397877 2.589335 0.000000 4 C 1.338771 2.397875 1.511055 0.000000 5 C 2.489764 1.549223 2.534511 2.877366 0.000000 6 H 3.440800 2.174472 3.298676 3.875605 1.097067 7 C 2.877429 2.534517 1.549223 2.489813 1.553940 8 H 3.875588 3.298563 2.174442 3.440810 2.212680 9 H 3.338099 3.682796 1.093954 2.179254 3.488004 10 H 2.179250 1.093954 3.682795 3.338095 2.178265 11 C 2.874829 2.540704 1.557515 2.486242 2.928867 12 H 3.868790 3.290080 2.184909 3.440803 3.301390 13 H 3.287721 3.286606 2.178320 2.770863 3.936109 14 C 2.486273 1.557510 2.540704 2.874874 2.481911 15 H 3.440808 2.184884 3.289981 3.868771 2.695729 16 H 2.771018 2.178341 3.286712 3.287925 3.443535 17 O 2.979744 2.493145 3.483689 3.455397 1.425099 18 O 3.455727 3.483859 2.493205 2.980015 2.363070 19 C 3.275619 3.339368 3.339216 3.275520 2.306272 20 H 4.348127 4.334488 4.334390 4.348057 3.160871 21 H 2.946398 3.476517 3.476230 2.946203 2.900741 22 H 2.145047 3.434657 2.276265 1.086647 3.887497 23 H 1.086647 2.276265 3.434658 2.145046 3.338045 6 7 8 9 10 6 H 0.000000 7 C 2.212672 0.000000 8 H 2.376142 1.097064 0.000000 9 H 4.194738 2.178263 2.499467 0.000000 10 H 2.499441 3.488012 4.194622 4.775839 0.000000 11 C 3.315969 2.481902 2.701244 2.201751 3.504211 12 H 3.398855 2.695810 2.449071 2.532760 4.192271 13 H 4.378003 3.443519 3.688788 2.511235 4.180602 14 C 2.701384 2.928773 3.315674 3.504213 2.201747 15 H 2.449127 3.301119 3.398334 4.192165 2.532785 16 H 3.688872 3.936089 4.377742 4.180719 2.511204 17 O 2.039797 2.363083 3.097505 4.312471 2.770888 18 O 3.097323 1.425093 2.039761 2.770879 4.312656 19 C 3.104028 2.306245 3.104103 3.879449 3.879691 20 H 3.735039 3.160881 3.735195 4.760849 4.761016 21 H 3.863727 2.900652 3.863698 3.989016 3.989478 22 H 4.917864 3.338107 4.256150 2.500702 4.295960 23 H 4.256095 3.887569 4.917862 4.295963 2.500699 11 12 13 14 15 11 C 0.000000 12 H 1.097430 0.000000 13 H 1.094114 1.760033 0.000000 14 C 1.556126 2.200130 2.199360 0.000000 15 H 2.200129 2.336711 2.926436 1.097431 0.000000 16 H 2.199364 2.926347 2.339212 1.094114 1.760028 17 O 4.234571 4.657720 5.180539 3.791217 4.043524 18 O 3.791243 4.043547 4.635737 4.234586 4.657492 19 C 4.526270 4.957444 5.381382 4.526308 4.957367 20 H 5.524701 5.846448 6.413395 5.524710 5.846325 21 H 4.756776 5.380021 5.452483 4.756894 5.380065 22 H 3.330867 4.257340 3.354945 3.882109 4.908683 23 H 3.882056 4.908688 4.151109 3.330911 4.257384 16 17 18 19 20 16 H 0.000000 17 O 4.635709 0.000000 18 O 5.180689 2.286595 0.000000 19 C 5.381518 1.413249 1.413242 0.000000 20 H 6.413489 2.049449 2.049418 1.096820 0.000000 21 H 5.452750 2.073573 2.073590 1.099955 1.799585 22 H 4.151346 4.263219 3.512228 3.806609 4.797951 23 H 3.355120 3.511919 4.263603 3.806759 4.798059 21 22 23 21 H 0.000000 22 H 3.238555 0.000000 23 H 3.238880 2.554898 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.633780 0.669627 1.480008 2 6 0 -0.730971 1.294681 0.107731 3 6 0 -0.730830 -1.294654 0.108150 4 6 0 -0.633686 -0.669144 1.480223 5 6 0 0.440900 0.776904 -0.763311 6 1 0 0.349370 1.187898 -1.776357 7 6 0 0.440915 -0.777036 -0.763158 8 1 0 0.349209 -1.188244 -1.776098 9 1 0 -0.712043 -2.387900 0.142731 10 1 0 -0.712306 2.387940 0.141962 11 6 0 -2.033580 -0.778229 -0.571555 12 1 0 -2.093111 -1.168744 -1.595424 13 1 0 -2.901055 -1.169674 -0.031792 14 6 0 -2.033618 0.777897 -0.571889 15 1 0 -2.093021 1.167967 -1.595936 16 1 0 -2.901193 1.169537 -0.032429 17 8 0 1.728155 1.143298 -0.273781 18 8 0 1.728284 -1.143297 -0.273847 19 6 0 2.342048 0.000015 0.285961 20 1 0 3.404599 0.000059 0.013931 21 1 0 2.233793 -0.000004 1.380576 22 1 0 -0.569991 -1.277059 2.378657 23 1 0 -0.570154 1.277839 2.378246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400914 1.1622012 1.0594401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9020828565 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= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000436 0.000008 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707232 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023847 0.000097075 0.000004737 2 6 0.000076838 -0.000026077 -0.000000688 3 6 0.000077994 0.000026988 -0.000000288 4 6 -0.000025037 -0.000096632 0.000004429 5 6 0.000024282 0.000052562 -0.000167349 6 1 -0.000001778 0.000042286 0.000022689 7 6 0.000024579 -0.000053518 -0.000170433 8 1 -0.000002207 -0.000043556 0.000021409 9 1 -0.000004407 -0.000022665 -0.000017228 10 1 -0.000004689 0.000022598 -0.000017189 11 6 -0.000059876 -0.000033123 0.000041408 12 1 0.000009716 0.000025839 0.000013939 13 1 -0.000006610 0.000023094 -0.000017139 14 6 -0.000059778 0.000033314 0.000039371 15 1 0.000010647 -0.000025324 0.000014228 16 1 -0.000007311 -0.000023238 -0.000015846 17 8 0.000126819 -0.000131322 0.000145248 18 8 0.000129688 0.000133108 0.000150806 19 6 -0.000417949 -0.000000956 0.000186583 20 1 0.000082600 -0.000000915 -0.000079041 21 1 0.000074142 0.000000683 -0.000135820 22 1 -0.000012101 0.000044851 -0.000011965 23 1 -0.000011715 -0.000045073 -0.000011860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417949 RMS 0.000083638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134442 RMS 0.000032759 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.35D-06 DEPred=-5.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5209D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00722 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04617 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08482 0.08779 0.09212 0.10140 0.10352 Eigenvalues --- 0.11746 0.12151 0.12553 0.15302 0.16000 Eigenvalues --- 0.16853 0.18523 0.21842 0.23897 0.24230 Eigenvalues --- 0.25538 0.25942 0.27249 0.28072 0.28838 Eigenvalues --- 0.30002 0.32699 0.32908 0.33026 0.33087 Eigenvalues --- 0.33194 0.33202 0.33364 0.33383 0.33871 Eigenvalues --- 0.34484 0.35559 0.35925 0.36214 0.37137 Eigenvalues --- 0.39082 0.39461 0.52164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.46180262D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39946 -0.35965 -0.06318 0.02336 Iteration 1 RMS(Cart)= 0.00122502 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94328 -0.00007 -0.00004 -0.00032 -0.00036 2.94292 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00077 -0.00057 0.00020 2.93672 R14 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R18 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 R23 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00015 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A5 1.96479 0.00001 0.00006 0.00014 0.00019 1.96498 A6 1.88896 0.00001 0.00022 0.00014 0.00037 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90049 -0.00003 -0.00031 -0.00033 -0.00063 1.89986 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88892 0.00001 0.00024 0.00016 0.00039 1.88931 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00010 0.00017 0.00027 1.85112 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90802 0.00003 0.00047 0.00002 0.00049 1.90851 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98690 -0.00007 -0.00070 -0.00046 -0.00117 1.98573 A22 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A23 1.87155 0.00003 0.00003 0.00058 0.00061 1.87216 A24 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A25 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A26 1.90798 0.00003 0.00048 0.00004 0.00051 1.90849 A27 1.98698 -0.00007 -0.00072 -0.00049 -0.00121 1.98577 A28 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83095 A30 1.87151 0.00003 0.00004 0.00060 0.00063 1.87215 A31 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A32 1.90630 -0.00001 0.00000 -0.00008 -0.00007 1.90623 A33 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91188 -0.00001 0.00017 -0.00025 -0.00009 1.91179 A39 1.90634 -0.00001 -0.00001 -0.00009 -0.00010 1.90624 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89696 0.00001 0.00050 0.00060 0.00109 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89922 0.00002 -0.00042 0.00048 0.00006 1.89928 A47 1.92987 -0.00004 -0.00012 -0.00060 -0.00072 1.92915 A48 1.89918 0.00002 -0.00041 0.00049 0.00008 1.89926 A49 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99621 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D2 -3.12549 0.00000 -0.00012 0.00010 -0.00002 -3.12551 D3 1.00832 -0.00001 -0.00030 -0.00007 -0.00037 1.00795 D4 2.14531 -0.00002 -0.00041 -0.00074 -0.00115 2.14416 D5 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D6 -2.13335 -0.00001 -0.00032 -0.00063 -0.00094 -2.13429 D7 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D8 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D9 -3.14155 0.00000 0.00003 0.00058 0.00061 -3.14093 D10 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D11 3.09352 0.00001 0.00081 -0.00022 0.00059 3.09411 D12 0.94559 0.00002 0.00021 0.00020 0.00041 0.94601 D13 -1.09741 0.00002 0.00072 0.00024 0.00096 -1.09646 D14 -1.03128 0.00000 0.00063 -0.00033 0.00031 -1.03097 D15 3.10399 0.00001 0.00003 0.00009 0.00013 3.10411 D16 1.06098 0.00000 0.00054 0.00013 0.00067 1.06165 D17 1.06441 0.00000 0.00064 -0.00032 0.00032 1.06473 D18 -1.08351 0.00001 0.00004 0.00010 0.00014 -1.08337 D19 -3.12652 0.00001 0.00055 0.00013 0.00068 -3.12583 D20 -0.95494 0.00001 0.00024 0.00000 0.00024 -0.95469 D21 -3.07824 0.00000 0.00001 -0.00004 -0.00003 -3.07827 D22 1.16782 0.00002 0.00012 0.00029 0.00041 1.16822 D23 1.08190 -0.00001 0.00006 -0.00020 -0.00014 1.08177 D24 -1.04140 -0.00002 -0.00017 -0.00024 -0.00041 -1.04181 D25 -3.07853 0.00000 -0.00006 0.00009 0.00003 -3.07850 D26 -3.12013 -0.00001 0.00002 -0.00026 -0.00023 -3.12036 D27 1.03975 -0.00002 -0.00020 -0.00030 -0.00051 1.03924 D28 -0.99738 0.00001 -0.00010 0.00003 -0.00007 -0.99744 D29 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D30 -2.14535 0.00002 0.00042 0.00075 0.00117 -2.14418 D31 3.12552 0.00000 0.00011 -0.00010 0.00000 3.12552 D32 -0.01604 0.00000 0.00014 0.00046 0.00061 -0.01544 D33 -1.00831 0.00001 0.00029 0.00007 0.00037 -1.00795 D34 2.13331 0.00001 0.00033 0.00064 0.00097 2.13428 D35 -0.94539 -0.00002 -0.00026 -0.00027 -0.00053 -0.94592 D36 -3.09330 -0.00001 -0.00086 0.00015 -0.00071 -3.09402 D37 1.09765 -0.00002 -0.00078 -0.00032 -0.00109 1.09656 D38 -3.10382 -0.00001 -0.00008 -0.00015 -0.00022 -3.10404 D39 1.03146 0.00000 -0.00068 0.00027 -0.00041 1.03105 D40 -1.06078 0.00000 -0.00059 -0.00020 -0.00079 -1.06157 D41 1.08368 -0.00001 -0.00008 -0.00015 -0.00023 1.08345 D42 -1.06423 0.00000 -0.00068 0.00026 -0.00042 -1.06465 D43 3.12672 -0.00001 -0.00060 -0.00020 -0.00080 3.12593 D44 3.07842 0.00000 -0.00007 -0.00002 -0.00009 3.07832 D45 -1.16763 -0.00002 -0.00019 -0.00035 -0.00054 -1.16817 D46 0.95509 -0.00001 -0.00029 -0.00006 -0.00035 0.95474 D47 1.04154 0.00002 0.00011 0.00019 0.00031 1.04185 D48 3.07868 0.00000 0.00000 -0.00014 -0.00014 3.07854 D49 -1.08178 0.00001 -0.00011 0.00016 0.00005 -1.08174 D50 -1.03960 0.00002 0.00015 0.00025 0.00040 -1.03920 D51 0.99754 -0.00001 0.00004 -0.00008 -0.00005 0.99749 D52 3.12026 0.00001 -0.00007 0.00021 0.00014 3.12040 D53 -0.00014 0.00000 0.00003 0.00004 0.00008 -0.00006 D54 2.11973 0.00002 0.00074 -0.00012 0.00062 2.12036 D55 -2.13917 0.00006 0.00095 0.00049 0.00145 -2.13773 D56 -2.12005 -0.00002 -0.00066 0.00022 -0.00044 -2.12049 D57 -0.00018 0.00000 0.00004 0.00006 0.00010 -0.00008 D58 2.02410 0.00004 0.00026 0.00067 0.00092 2.02502 D59 2.13881 -0.00006 -0.00087 -0.00037 -0.00124 2.13757 D60 -2.02451 -0.00004 -0.00016 -0.00054 -0.00070 -2.02521 D61 -0.00023 0.00000 0.00005 0.00007 0.00012 -0.00010 D62 1.85958 0.00002 0.00092 0.00199 0.00291 1.86249 D63 -2.31088 0.00003 0.00109 0.00214 0.00323 -2.30765 D64 -0.22974 0.00003 0.00148 0.00205 0.00353 -0.22620 D65 -1.85924 -0.00002 -0.00099 -0.00210 -0.00310 -1.86233 D66 0.23011 -0.00003 -0.00156 -0.00217 -0.00374 0.22637 D67 2.31124 -0.00003 -0.00117 -0.00226 -0.00343 2.30781 D68 -0.00011 0.00000 0.00004 0.00004 0.00008 -0.00003 D69 2.10956 0.00000 0.00033 -0.00017 0.00016 2.10972 D70 -2.10439 0.00000 0.00009 -0.00003 0.00006 -2.10433 D71 -2.10982 0.00000 -0.00024 0.00026 0.00002 -2.10979 D72 -0.00014 0.00000 0.00006 0.00005 0.00011 -0.00004 D73 2.06908 0.00000 -0.00019 0.00020 0.00001 2.06910 D74 2.10413 0.00000 0.00001 0.00012 0.00013 2.10426 D75 -2.06938 0.00000 0.00030 -0.00009 0.00021 -2.06917 D76 -0.00015 0.00000 0.00006 0.00005 0.00011 -0.00004 D77 0.38397 -0.00007 -0.00258 -0.00361 -0.00619 0.37777 D78 2.44284 -0.00007 -0.00323 -0.00271 -0.00594 2.43690 D79 -1.72970 0.00003 -0.00244 -0.00256 -0.00499 -1.73469 D80 -0.38412 0.00007 0.00261 0.00366 0.00628 -0.37785 D81 -2.44302 0.00007 0.00327 0.00277 0.00604 -2.43698 D82 1.72953 -0.00003 0.00247 0.00261 0.00508 1.73461 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008342 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.535102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627768 -0.670032 1.486842 2 6 0 0.732899 -1.294648 0.115066 3 6 0 0.732768 1.294638 0.116242 4 6 0 0.627692 0.668766 1.487449 5 6 0 -0.434753 -0.776687 -0.761698 6 1 0 -0.338708 -1.187278 -1.774506 7 6 0 -0.434802 0.777358 -0.761034 8 1 0 -0.338702 1.188827 -1.773479 9 1 0 0.713814 2.387913 0.150829 10 1 0 0.714054 -2.387955 0.148663 11 6 0 2.038861 0.778377 -0.556702 12 1 0 2.103767 1.169401 -1.580068 13 1 0 2.903513 1.169874 -0.012383 14 6 0 2.038925 -0.777647 -0.557433 15 1 0 2.103825 -1.167702 -1.581170 16 1 0 2.903632 -1.169585 -0.013519 17 8 0 -1.723580 -1.143487 -0.277059 18 8 0 -1.723700 1.143653 -0.276213 19 6 0 -2.342937 -0.000152 0.277108 20 1 0 -3.402822 -0.000094 -0.005069 21 1 0 -2.243962 -0.000564 1.372473 22 1 0 0.558262 1.276556 2.385513 23 1 0 0.558401 -1.278642 2.384354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.397811 2.589287 0.000000 4 C 1.338798 2.397811 1.510948 0.000000 5 C 2.489228 1.549326 2.534615 2.876941 0.000000 6 H 3.440641 2.174937 3.298924 3.875459 1.097082 7 C 2.876967 2.534618 1.549327 2.489250 1.554046 8 H 3.875450 3.298876 2.174923 3.440644 2.212730 9 H 3.338167 3.682784 1.093986 2.179320 3.488067 10 H 2.179319 1.093986 3.682784 3.338166 2.178233 11 C 2.874916 2.540520 1.557324 2.486355 2.928996 12 H 3.868853 3.290030 2.184672 3.440798 3.301678 13 H 3.288152 3.286591 2.178129 2.771275 3.936318 14 C 2.486364 1.557321 2.540521 2.874931 2.482098 15 H 3.440801 2.184667 3.290003 3.868850 2.696072 16 H 2.771316 2.178132 3.286622 3.288212 3.443684 17 O 2.977304 2.492167 3.483214 3.453437 1.424952 18 O 3.453580 3.483287 2.492199 2.977427 2.363216 19 C 3.276779 3.341069 3.341006 3.276738 2.307226 20 H 4.349743 4.335261 4.335222 4.349716 3.159908 21 H 2.950949 3.481010 3.480889 2.950868 2.903497 22 H 2.145144 3.434606 2.276043 1.086622 3.886750 23 H 1.086622 2.276044 3.434605 2.145143 3.337059 6 7 8 9 10 6 H 0.000000 7 C 2.212725 0.000000 8 H 2.376105 1.097081 0.000000 9 H 4.194843 2.178234 2.499712 0.000000 10 H 2.499702 3.488070 4.194794 4.775869 0.000000 11 C 3.316577 2.482088 2.702188 2.201580 3.504042 12 H 3.399622 2.696080 2.450192 2.532340 4.192207 13 H 4.378726 3.443675 3.689685 2.510984 4.180648 14 C 2.702259 2.928962 3.316459 3.504044 2.201579 15 H 2.450251 3.301592 3.399434 4.192177 2.532351 16 H 3.689737 3.936306 4.378618 4.180682 2.510972 17 O 2.040130 2.363223 3.097878 4.312165 2.769837 18 O 3.097794 1.424950 2.040114 2.769842 4.312241 19 C 3.104081 2.307215 3.104116 3.881047 3.881146 20 H 3.732172 3.159914 3.732243 4.761678 4.761742 21 H 3.865457 2.903460 3.865447 3.993204 3.993396 22 H 4.917397 3.337085 4.255521 2.500625 4.296093 23 H 4.255499 3.886780 4.917395 4.296093 2.500624 11 12 13 14 15 11 C 0.000000 12 H 1.097447 0.000000 13 H 1.094156 1.759895 0.000000 14 C 1.556024 2.200223 2.199415 0.000000 15 H 2.200222 2.337103 2.926577 1.097448 0.000000 16 H 2.199416 2.926553 2.339459 1.094156 1.759893 17 O 4.234113 4.657882 5.179930 3.790632 4.043552 18 O 3.790642 4.043539 4.634803 4.234126 4.657813 19 C 4.527858 4.958844 5.383122 4.527877 4.958836 20 H 5.524693 5.845585 6.413949 5.524700 5.845559 21 H 4.761411 5.384150 5.457495 4.761462 5.384187 22 H 3.331214 4.257453 3.355814 3.882402 4.908944 23 H 3.882383 4.908942 4.152003 3.331225 4.257467 16 17 18 19 20 16 H 0.000000 17 O 4.634784 0.000000 18 O 5.179989 2.287140 0.000000 19 C 5.383170 1.413478 1.413474 0.000000 20 H 6.413980 2.049678 2.049665 1.096805 0.000000 21 H 5.457592 2.073169 2.073179 1.099828 1.800161 22 H 4.152074 4.260599 3.508533 3.806876 4.799469 23 H 3.355860 3.508393 4.260765 3.806939 4.799512 21 22 23 21 H 0.000000 22 H 3.241874 0.000000 23 H 3.242010 2.555198 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632584 0.669510 1.479860 2 6 0 -0.731241 1.294649 0.107842 3 6 0 -0.731181 -1.294637 0.108036 4 6 0 -0.632546 -0.669288 1.479959 5 6 0 0.440512 0.776990 -0.763613 6 1 0 0.349247 1.187967 -1.776705 7 6 0 0.440519 -0.777056 -0.763538 8 1 0 0.349175 -1.188138 -1.776580 9 1 0 -0.712418 -2.387926 0.142297 10 1 0 -0.712527 2.387943 0.141941 11 6 0 -2.034079 -0.778086 -0.570853 12 1 0 -2.094177 -1.168720 -1.594662 13 1 0 -2.901294 -1.169765 -0.030759 14 6 0 -2.034100 0.777938 -0.570994 15 1 0 -2.094170 1.168383 -1.594877 16 1 0 -2.901348 1.169693 -0.031008 17 8 0 1.727052 1.143570 -0.272773 18 8 0 1.727111 -1.143570 -0.272794 19 6 0 2.343765 0.000009 0.283870 20 1 0 3.404967 0.000029 0.006686 21 1 0 2.239635 0.000008 1.378757 22 1 0 -0.567359 -1.277420 2.378110 23 1 0 -0.567428 1.277778 2.377920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404779 1.1623281 1.0593469 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9089344090 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000237 0.000007 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709199 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014145 0.000122164 0.000037170 2 6 0.000010885 -0.000040800 -0.000101927 3 6 0.000011358 0.000041338 -0.000102097 4 6 -0.000014635 -0.000122235 0.000036944 5 6 0.000045978 0.000167326 -0.000032191 6 1 0.000001720 0.000024519 0.000026254 7 6 0.000045518 -0.000168075 -0.000033531 8 1 0.000001411 -0.000025232 0.000025736 9 1 -0.000003050 -0.000043229 0.000003963 10 1 -0.000003050 0.000043178 0.000004032 11 6 0.000019262 0.000026887 0.000028850 12 1 0.000002987 -0.000002493 0.000007239 13 1 -0.000014958 -0.000007351 -0.000019322 14 6 0.000019454 -0.000026575 0.000028054 15 1 0.000003003 0.000002522 0.000007444 16 1 -0.000014980 0.000007354 -0.000019089 17 8 -0.000066690 -0.000092656 0.000069479 18 8 -0.000065363 0.000093993 0.000072450 19 6 0.000025673 -0.000000926 -0.000002230 20 1 0.000044993 -0.000000264 -0.000007999 21 1 -0.000027081 0.000000661 -0.000057111 22 1 -0.000004179 0.000033825 0.000013961 23 1 -0.000004110 -0.000033933 0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168075 RMS 0.000050697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111042 RMS 0.000021362 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.97D-06 DEPred=-1.54D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1889D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01165 0.01621 Eigenvalues --- 0.01840 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05014 0.05516 0.06536 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08444 0.08791 0.09266 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21791 0.24094 0.24229 Eigenvalues --- 0.25538 0.25930 0.27385 0.28072 0.28673 Eigenvalues --- 0.30316 0.32828 0.32908 0.33026 0.33152 Eigenvalues --- 0.33194 0.33213 0.33382 0.33387 0.33897 Eigenvalues --- 0.34218 0.35734 0.35938 0.36214 0.37033 Eigenvalues --- 0.39094 0.39569 0.52335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57618807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34752 -0.40106 0.04084 0.01268 0.00003 Iteration 1 RMS(Cart)= 0.00072221 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00008 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85112 0.00002 0.00010 0.00016 0.00026 1.85138 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98573 -0.00002 -0.00034 -0.00008 -0.00042 1.98531 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98577 -0.00002 -0.00035 -0.00010 -0.00044 1.98533 A28 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83095 0.00003 0.00008 0.00020 0.00027 1.83122 A30 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91180 A32 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A34 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91179 0.00000 -0.00004 0.00005 0.00001 1.91181 A39 1.90624 0.00001 -0.00004 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00012 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00023 1.89905 A47 1.92915 0.00000 -0.00025 0.00017 -0.00008 1.92907 A48 1.89926 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14416 -0.00001 -0.00033 -0.00013 -0.00047 2.14369 D5 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00024 -2.13454 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09411 0.00001 0.00016 0.00004 0.00021 3.09431 D12 0.94601 0.00002 0.00012 0.00014 0.00026 0.94627 D13 -1.09646 0.00000 0.00024 -0.00007 0.00017 -1.09629 D14 -1.03097 -0.00001 0.00007 -0.00017 -0.00010 -1.03107 D15 3.10411 0.00000 0.00003 -0.00008 -0.00004 3.10407 D16 1.06165 -0.00002 0.00015 -0.00029 -0.00013 1.06151 D17 1.06473 -0.00001 0.00009 -0.00005 0.00003 1.06476 D18 -1.08337 0.00000 0.00005 0.00004 0.00009 -1.08328 D19 -3.12583 -0.00002 0.00017 -0.00016 0.00000 -3.12583 D20 -0.95469 -0.00001 0.00004 -0.00005 -0.00001 -0.95470 D21 -3.07827 0.00000 -0.00004 0.00004 0.00000 -3.07827 D22 1.16822 0.00000 0.00012 -0.00006 0.00006 1.16828 D23 1.08177 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D24 -1.04181 -0.00001 -0.00014 -0.00001 -0.00016 -1.04197 D25 -3.07850 -0.00001 0.00002 -0.00012 -0.00010 -3.07860 D26 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D27 1.03924 0.00000 -0.00017 0.00010 -0.00006 1.03918 D28 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99745 D29 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D30 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D31 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D32 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13428 -0.00001 0.00027 -0.00001 0.00025 2.13454 D35 -0.94592 -0.00002 -0.00015 -0.00017 -0.00032 -0.94624 D36 -3.09402 -0.00001 -0.00020 -0.00007 -0.00027 -3.09428 D37 1.09656 0.00000 -0.00028 0.00004 -0.00024 1.09632 D38 -3.10404 0.00000 -0.00006 0.00005 -0.00001 -3.10405 D39 1.03105 0.00001 -0.00010 0.00015 0.00005 1.03109 D40 -1.06157 0.00002 -0.00019 0.00026 0.00007 -1.06149 D41 1.08345 0.00000 -0.00007 -0.00007 -0.00014 1.08330 D42 -1.06465 0.00001 -0.00011 0.00002 -0.00009 -1.06474 D43 3.12593 0.00002 -0.00020 0.00014 -0.00006 3.12586 D44 3.07832 0.00000 0.00001 -0.00006 -0.00005 3.07828 D45 -1.16817 0.00000 -0.00015 0.00004 -0.00011 -1.16828 D46 0.95474 0.00001 -0.00007 0.00004 -0.00003 0.95471 D47 1.04185 0.00001 0.00012 0.00000 0.00012 1.04197 D48 3.07854 0.00001 -0.00005 0.00011 0.00006 3.07860 D49 -1.08174 0.00002 0.00004 0.00010 0.00014 -1.08160 D50 -1.03920 0.00000 0.00014 -0.00012 0.00002 -1.03918 D51 0.99749 0.00000 -0.00003 -0.00001 -0.00004 0.99745 D52 3.12040 0.00001 0.00006 -0.00002 0.00004 3.12044 D53 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D54 2.12036 0.00000 0.00017 -0.00004 0.00013 2.12049 D55 -2.13773 0.00001 0.00039 0.00000 0.00040 -2.13733 D56 -2.12049 0.00000 -0.00012 0.00008 -0.00003 -2.12053 D57 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00003 D58 2.02502 0.00001 0.00025 0.00007 0.00032 2.02535 D59 2.13757 -0.00001 -0.00034 0.00005 -0.00029 2.13728 D60 -2.02521 -0.00001 -0.00019 -0.00001 -0.00020 -2.02540 D61 -0.00010 0.00000 0.00003 0.00003 0.00007 -0.00003 D62 1.86249 0.00002 0.00081 0.00089 0.00170 1.86419 D63 -2.30765 0.00001 0.00088 0.00078 0.00166 -2.30598 D64 -0.22620 0.00001 0.00096 0.00077 0.00173 -0.22447 D65 -1.86233 -0.00002 -0.00087 -0.00094 -0.00180 -1.86414 D66 0.22637 -0.00001 -0.00102 -0.00083 -0.00184 0.22453 D67 2.30781 -0.00001 -0.00094 -0.00084 -0.00177 2.30604 D68 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D69 2.10972 -0.00001 0.00003 0.00000 0.00002 2.10975 D70 -2.10433 -0.00001 0.00001 -0.00008 -0.00007 -2.10440 D71 -2.10979 0.00001 0.00002 0.00002 0.00004 -2.10975 D72 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D73 2.06910 0.00000 0.00001 -0.00006 -0.00005 2.06904 D74 2.10426 0.00001 0.00004 0.00010 0.00014 2.10440 D75 -2.06917 0.00000 0.00005 0.00009 0.00014 -2.06904 D76 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D77 0.37777 0.00000 -0.00169 -0.00126 -0.00294 0.37483 D78 2.43690 -0.00001 -0.00159 -0.00145 -0.00305 2.43385 D79 -1.73469 -0.00002 -0.00125 -0.00185 -0.00309 -1.73779 D80 -0.37785 0.00001 0.00171 0.00128 0.00299 -0.37485 D81 -2.43698 0.00001 0.00162 0.00148 0.00310 -2.43388 D82 1.73461 0.00003 0.00127 0.00188 0.00315 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005563 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.138307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628069 -0.669996 1.486888 2 6 0 0.733242 -1.294554 0.115009 3 6 0 0.733135 1.294557 0.116177 4 6 0 0.628013 0.668753 1.487492 5 6 0 -0.434757 -0.776555 -0.761255 6 1 0 -0.339202 -1.187003 -1.774140 7 6 0 -0.434813 0.777251 -0.760567 8 1 0 -0.339262 1.188606 -1.773083 9 1 0 0.714128 2.387788 0.150732 10 1 0 0.714324 -2.387818 0.148580 11 6 0 2.039103 0.778347 -0.556924 12 1 0 2.103852 1.169352 -1.580310 13 1 0 2.903865 1.169884 -0.012846 14 6 0 2.039166 -0.777632 -0.557628 15 1 0 2.103948 -1.167706 -1.581366 16 1 0 2.903960 -1.169589 -0.013903 17 8 0 -1.723146 -1.143740 -0.275697 18 8 0 -1.723244 1.143911 -0.274727 19 6 0 -2.343471 -0.000174 0.277052 20 1 0 -3.402656 -0.000095 -0.007564 21 1 0 -2.246906 -0.000639 1.372549 22 1 0 0.558379 1.276734 2.385444 23 1 0 0.558487 -1.278792 2.384292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511021 0.000000 5 C 2.488996 1.549318 2.534435 2.876675 0.000000 6 H 3.440525 2.174991 3.298688 3.875251 1.097057 7 C 2.876682 2.534436 1.549319 2.489004 1.553806 8 H 3.875248 3.298673 2.174987 3.440526 2.212413 9 H 3.338078 3.682566 1.093943 2.179318 3.487797 10 H 2.179317 1.093943 3.682565 3.338078 2.178155 11 C 2.875045 2.540411 1.557270 2.486528 2.929071 12 H 3.868958 3.289910 2.184630 3.440945 3.301809 13 H 3.288405 3.286549 2.178132 2.771579 3.936386 14 C 2.486528 1.557269 2.540412 2.875047 2.482290 15 H 3.440947 2.184631 3.289911 3.868960 2.696405 16 H 2.771578 2.178130 3.286551 3.288408 3.443841 17 O 2.976467 2.491835 3.483127 3.452813 1.424969 18 O 3.452857 3.483150 2.491847 2.976508 2.363281 19 C 3.277563 3.341833 3.341813 3.277552 2.307388 20 H 4.350736 4.335471 4.335459 4.350729 3.159013 21 H 2.954081 3.483806 3.483769 2.954057 2.905004 22 H 2.145231 3.434672 2.276056 1.086650 3.886390 23 H 1.086650 2.276056 3.434671 2.145231 3.336651 6 7 8 9 10 6 H 0.000000 7 C 2.212412 0.000000 8 H 2.375609 1.097056 0.000000 9 H 4.194493 2.178156 2.499747 0.000000 10 H 2.499745 3.487797 4.194478 4.775607 0.000000 11 C 3.316707 2.482284 2.702586 2.201508 3.503909 12 H 3.399778 2.696394 2.450783 2.532276 4.192053 13 H 4.378876 3.443838 3.690075 2.510975 4.180597 14 C 2.702613 2.929064 3.316676 3.503910 2.201507 15 H 2.450819 3.301799 3.399740 4.192052 2.532280 16 H 3.690099 3.936382 4.378845 4.180598 2.510973 17 O 2.040221 2.363283 3.097925 4.312058 2.769297 18 O 3.097898 1.424968 2.040215 2.769302 4.312081 19 C 3.103715 2.307384 3.103725 3.881654 3.881683 20 H 3.730187 3.159015 3.730209 4.761823 4.761841 21 H 3.866322 2.904991 3.866318 3.995641 3.995699 22 H 4.917091 3.336660 4.255217 2.500527 4.296140 23 H 4.255211 3.886398 4.917090 4.296140 2.500526 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200183 2.337058 2.926507 1.097449 0.000000 16 H 2.199388 2.926508 2.339473 1.094137 1.759819 17 O 4.234150 4.658146 5.179882 3.790582 4.043759 18 O 3.790584 4.043743 4.634587 4.234158 4.658141 19 C 4.528639 4.959462 5.384015 4.528647 4.959474 20 H 5.524537 5.844892 6.414132 5.524542 5.844900 21 H 4.764405 5.386775 5.460758 4.764421 5.386797 22 H 3.331436 4.257607 3.356265 3.882630 4.909139 23 H 3.882628 4.909137 4.152479 3.331436 4.257608 16 17 18 19 20 16 H 0.000000 17 O 4.634578 0.000000 18 O 5.179897 2.287652 0.000000 19 C 5.384025 1.413534 1.413532 0.000000 20 H 6.414138 2.049530 2.049525 1.096758 0.000000 21 H 5.460780 2.073095 2.073097 1.099745 1.800131 22 H 4.152483 4.259780 3.507129 3.807433 4.800685 23 H 3.356264 3.507083 4.259831 3.807451 4.800697 21 22 23 21 H 0.000000 22 H 3.244574 0.000000 23 H 3.244615 2.555526 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632224 0.669411 1.479884 2 6 0 -0.731385 1.294557 0.107825 3 6 0 -0.731366 -1.294554 0.107891 4 6 0 -0.632213 -0.669338 1.479918 5 6 0 0.440414 0.776891 -0.763551 6 1 0 0.349296 1.187774 -1.776668 7 6 0 0.440417 -0.776915 -0.763524 8 1 0 0.349275 -1.187835 -1.776623 9 1 0 -0.712545 -2.387801 0.142063 10 1 0 -0.712578 2.387806 0.141944 11 6 0 -2.034365 -0.778014 -0.570688 12 1 0 -2.094656 -1.168581 -1.594512 13 1 0 -2.901507 -1.169752 -0.030558 14 6 0 -2.034375 0.777965 -0.570729 15 1 0 -2.094672 1.168477 -1.594574 16 1 0 -2.901523 1.169721 -0.030620 17 8 0 1.726682 1.143826 -0.272215 18 8 0 1.726702 -1.143825 -0.272217 19 6 0 2.344550 0.000004 0.282752 20 1 0 3.404968 0.000010 0.002764 21 1 0 2.243202 0.000005 1.377817 22 1 0 -0.566521 -1.277703 2.377907 23 1 0 -0.566541 1.277823 2.377842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622973 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066094825 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000088 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001135 0.000043830 0.000021451 2 6 -0.000002149 -0.000024045 -0.000058715 3 6 -0.000002044 0.000024216 -0.000058994 4 6 -0.000001430 -0.000043873 0.000021330 5 6 0.000055912 0.000082079 -0.000014125 6 1 0.000008509 0.000006736 0.000005201 7 6 0.000055890 -0.000082057 -0.000014609 8 1 0.000008444 -0.000007014 0.000005010 9 1 -0.000002404 -0.000015230 0.000005291 10 1 -0.000002341 0.000015154 0.000005306 11 6 0.000011461 0.000032007 0.000011293 12 1 -0.000003003 -0.000002681 0.000004416 13 1 -0.000009829 -0.000003239 -0.000003596 14 6 0.000011579 -0.000031751 0.000011080 15 1 -0.000003177 0.000002570 0.000004454 16 1 -0.000009743 0.000003234 -0.000003675 17 8 -0.000045675 0.000012307 0.000043208 18 8 -0.000044866 -0.000011579 0.000044012 19 6 0.000004086 -0.000000531 -0.000061125 20 1 -0.000015776 -0.000000188 0.000024712 21 1 -0.000010024 0.000000140 -0.000002844 22 1 -0.000001129 0.000010977 0.000005445 23 1 -0.000001158 -0.000011060 0.000005472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082079 RMS 0.000026890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066728 RMS 0.000011618 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05011 0.05548 0.06536 0.06877 Eigenvalues --- 0.07563 0.07569 0.07741 0.07957 0.08391 Eigenvalues --- 0.08445 0.08784 0.09661 0.10147 0.10450 Eigenvalues --- 0.11750 0.12152 0.12470 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20205 0.24229 0.24783 Eigenvalues --- 0.25538 0.25816 0.27425 0.28072 0.28573 Eigenvalues --- 0.30137 0.32890 0.32908 0.33026 0.33194 Eigenvalues --- 0.33195 0.33228 0.33342 0.33383 0.33900 Eigenvalues --- 0.34489 0.35076 0.35945 0.36214 0.36339 Eigenvalues --- 0.39100 0.39365 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19544621D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12511 -0.02575 -0.18864 0.08349 0.00579 Iteration 1 RMS(Cart)= 0.00014346 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A27 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09431 0.00000 -0.00002 0.00002 0.00000 3.09431 D12 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D13 -1.09629 0.00000 -0.00004 0.00004 0.00000 -1.09628 D14 -1.03107 0.00000 -0.00007 -0.00003 -0.00011 -1.03118 D15 3.10407 0.00000 -0.00001 -0.00006 -0.00006 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D19 -3.12583 0.00000 -0.00006 0.00005 0.00000 -3.12584 D20 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16826 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D32 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D36 -3.09428 0.00000 0.00002 -0.00004 -0.00002 -3.09430 D37 1.09632 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D39 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D40 -1.06149 0.00000 0.00008 0.00001 0.00009 -1.06140 D41 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06474 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D43 3.12586 0.00000 0.00005 -0.00007 -0.00002 3.12585 D44 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D55 -2.13733 0.00000 -0.00003 0.00011 0.00008 -2.13725 D56 -2.12053 0.00000 0.00004 0.00001 0.00005 -2.12048 D57 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D58 2.02535 0.00000 0.00000 0.00011 0.00012 2.02546 D59 2.13728 0.00000 0.00004 -0.00009 -0.00005 2.13723 D60 -2.02540 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D61 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 1.86419 0.00001 0.00029 0.00014 0.00043 1.86462 D63 -2.30598 0.00001 0.00028 0.00009 0.00037 -2.30561 D64 -0.22447 0.00000 0.00024 0.00015 0.00039 -0.22409 D65 -1.86414 -0.00001 -0.00031 -0.00015 -0.00046 -1.86460 D66 0.22453 0.00000 -0.00025 -0.00017 -0.00042 0.22411 D67 2.30604 -0.00001 -0.00029 -0.00011 -0.00041 2.30563 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37483 -0.00001 -0.00042 -0.00026 -0.00068 0.37415 D78 2.43385 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D79 -1.73779 0.00000 -0.00028 -0.00028 -0.00056 -1.73835 D80 -0.37485 0.00001 0.00042 0.00027 0.00070 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00029 0.00029 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.972930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,18) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,23) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,23) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0769 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8347 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5826 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2597 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0765 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,22) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,22) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3558 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,17) 113.7501 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,17) 107.2746 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,7,18) 113.7509 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9965 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9214 -DE/DX = 0.0 ! ! A30 A(8,7,18) 107.2742 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5383 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8463 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2238 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7576 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.7575 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.035 -DE/DX = 0.0 ! ! A46 A(17,19,20) 108.8077 -DE/DX = 0.0 ! ! A47 A(17,19,21) 110.5274 -DE/DX = 0.0 ! ! A48 A(18,19,20) 108.8074 -DE/DX = 0.0 ! ! A49 A(18,19,21) 110.5277 -DE/DX = 0.0 ! ! A50 A(20,19,21) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.749 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 122.8245 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 179.9497 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.291 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2172 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.8126 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0761 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8501 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 60.8203 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.0065 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0673 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0971 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9377 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.9709 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7006 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3908 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7877 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5407 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1494 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -122.8248 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0752 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2157 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2894 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.8143 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.849 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0773 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -60.8189 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0687 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.005 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0988 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9377 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7005 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3906 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.971 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5406 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1496 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4949 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -122.4599 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4974 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0015 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 116.0437 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 122.457 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -116.0471 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) -0.0019 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 106.81 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -132.123 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -12.8614 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -106.8072 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 12.8645 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 132.1261 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8796 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5731 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8797 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5473 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5472 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4762 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 139.4496 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -99.5678 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -21.4775 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -139.451 -DE/DX = 0.0 ! ! D82 D(7,18,19,21) 99.5662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628069 -0.669996 1.486888 2 6 0 0.733242 -1.294554 0.115009 3 6 0 0.733135 1.294557 0.116177 4 6 0 0.628013 0.668753 1.487492 5 6 0 -0.434757 -0.776555 -0.761255 6 1 0 -0.339202 -1.187003 -1.774140 7 6 0 -0.434813 0.777251 -0.760567 8 1 0 -0.339262 1.188606 -1.773083 9 1 0 0.714128 2.387788 0.150732 10 1 0 0.714324 -2.387818 0.148580 11 6 0 2.039103 0.778347 -0.556924 12 1 0 2.103852 1.169352 -1.580310 13 1 0 2.903865 1.169884 -0.012846 14 6 0 2.039166 -0.777632 -0.557628 15 1 0 2.103948 -1.167706 -1.581366 16 1 0 2.903960 -1.169589 -0.013903 17 8 0 -1.723146 -1.143740 -0.275697 18 8 0 -1.723244 1.143911 -0.274727 19 6 0 -2.343471 -0.000174 0.277052 20 1 0 -3.402656 -0.000095 -0.007564 21 1 0 -2.246906 -0.000639 1.372549 22 1 0 0.558379 1.276734 2.385444 23 1 0 0.558487 -1.278792 2.384292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511021 0.000000 5 C 2.488996 1.549318 2.534435 2.876675 0.000000 6 H 3.440525 2.174991 3.298688 3.875251 1.097057 7 C 2.876682 2.534436 1.549319 2.489004 1.553806 8 H 3.875248 3.298673 2.174987 3.440526 2.212413 9 H 3.338078 3.682566 1.093943 2.179318 3.487797 10 H 2.179317 1.093943 3.682565 3.338078 2.178155 11 C 2.875045 2.540411 1.557270 2.486528 2.929071 12 H 3.868958 3.289910 2.184630 3.440945 3.301809 13 H 3.288405 3.286549 2.178132 2.771579 3.936386 14 C 2.486528 1.557269 2.540412 2.875047 2.482290 15 H 3.440947 2.184631 3.289911 3.868960 2.696405 16 H 2.771578 2.178130 3.286551 3.288408 3.443841 17 O 2.976467 2.491835 3.483127 3.452813 1.424969 18 O 3.452857 3.483150 2.491847 2.976508 2.363281 19 C 3.277563 3.341833 3.341813 3.277552 2.307388 20 H 4.350736 4.335471 4.335459 4.350729 3.159013 21 H 2.954081 3.483806 3.483769 2.954057 2.905004 22 H 2.145231 3.434672 2.276056 1.086650 3.886390 23 H 1.086650 2.276056 3.434671 2.145231 3.336651 6 7 8 9 10 6 H 0.000000 7 C 2.212412 0.000000 8 H 2.375609 1.097056 0.000000 9 H 4.194493 2.178156 2.499747 0.000000 10 H 2.499745 3.487797 4.194478 4.775607 0.000000 11 C 3.316707 2.482284 2.702586 2.201508 3.503909 12 H 3.399778 2.696394 2.450783 2.532276 4.192053 13 H 4.378876 3.443838 3.690075 2.510975 4.180597 14 C 2.702613 2.929064 3.316676 3.503910 2.201507 15 H 2.450819 3.301799 3.399740 4.192052 2.532280 16 H 3.690099 3.936382 4.378845 4.180598 2.510973 17 O 2.040221 2.363283 3.097925 4.312058 2.769297 18 O 3.097898 1.424968 2.040215 2.769302 4.312081 19 C 3.103715 2.307384 3.103725 3.881654 3.881683 20 H 3.730187 3.159015 3.730209 4.761823 4.761841 21 H 3.866322 2.904991 3.866318 3.995641 3.995699 22 H 4.917091 3.336660 4.255217 2.500527 4.296140 23 H 4.255211 3.886398 4.917090 4.296140 2.500526 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200183 2.337058 2.926507 1.097449 0.000000 16 H 2.199388 2.926508 2.339473 1.094137 1.759819 17 O 4.234150 4.658146 5.179882 3.790582 4.043759 18 O 3.790584 4.043743 4.634587 4.234158 4.658141 19 C 4.528639 4.959462 5.384015 4.528647 4.959474 20 H 5.524537 5.844892 6.414132 5.524542 5.844900 21 H 4.764405 5.386775 5.460758 4.764421 5.386797 22 H 3.331436 4.257607 3.356265 3.882630 4.909139 23 H 3.882628 4.909137 4.152479 3.331436 4.257608 16 17 18 19 20 16 H 0.000000 17 O 4.634578 0.000000 18 O 5.179897 2.287652 0.000000 19 C 5.384025 1.413534 1.413532 0.000000 20 H 6.414138 2.049530 2.049525 1.096758 0.000000 21 H 5.460780 2.073095 2.073097 1.099745 1.800131 22 H 4.152483 4.259780 3.507129 3.807433 4.800685 23 H 3.356264 3.507083 4.259831 3.807451 4.800697 21 22 23 21 H 0.000000 22 H 3.244574 0.000000 23 H 3.244615 2.555526 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632224 0.669411 1.479884 2 6 0 -0.731385 1.294557 0.107825 3 6 0 -0.731366 -1.294554 0.107891 4 6 0 -0.632213 -0.669338 1.479918 5 6 0 0.440414 0.776891 -0.763551 6 1 0 0.349296 1.187774 -1.776668 7 6 0 0.440417 -0.776915 -0.763524 8 1 0 0.349275 -1.187835 -1.776623 9 1 0 -0.712545 -2.387801 0.142063 10 1 0 -0.712578 2.387806 0.141944 11 6 0 -2.034365 -0.778014 -0.570688 12 1 0 -2.094656 -1.168581 -1.594512 13 1 0 -2.901507 -1.169752 -0.030558 14 6 0 -2.034375 0.777965 -0.570729 15 1 0 -2.094672 1.168477 -1.594574 16 1 0 -2.901523 1.169721 -0.030620 17 8 0 1.726682 1.143826 -0.272215 18 8 0 1.726702 -1.143825 -0.272217 19 6 0 2.344550 0.000004 0.282752 20 1 0 3.404968 0.000010 0.002764 21 1 0 2.243202 0.000005 1.377817 22 1 0 -0.566521 -1.277703 2.377907 23 1 0 -0.566541 1.277823 2.377842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622973 1.0592403 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00011 0.00024 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170 2PY 0.53872 171 2PZ 0.73217 172 3S 0.44131 173 3PX 0.23053 174 3PY 0.10518 175 3PZ 0.24303 176 4XX 0.01302 177 4YY 0.00460 178 4ZZ 0.01385 179 4XY 0.01904 180 4XZ 0.00722 181 4YZ 0.02011 182 20 H 1S 0.54209 183 2S 0.31911 184 21 H 1S 0.54247 185 2S 0.33106 186 22 H 1S 0.53063 187 2S 0.33829 188 23 H 1S 0.53063 189 2S 0.33829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360504 -0.045469 0.664726 -0.026688 0.005960 2 C 0.360504 5.082383 0.008009 -0.045470 0.343219 -0.064674 3 C -0.045469 0.008009 5.082385 0.360506 -0.048107 0.002838 4 C 0.664726 -0.045470 0.360506 4.941696 -0.028431 0.000872 5 C -0.026688 0.343219 -0.048107 -0.028431 4.892630 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627301 7 C -0.028432 -0.048106 0.343218 -0.026687 0.331144 -0.034799 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034798 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030771 -0.043914 0.327552 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043914 -0.030770 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 O 0.005344 -0.049863 0.000023 -0.000936 0.246285 -0.041649 18 O -0.000935 0.000024 -0.049861 0.005344 -0.036361 0.002296 19 C 0.001171 0.000408 0.000408 0.001171 -0.059602 0.006308 20 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 21 H 0.001422 0.002649 0.002649 0.001423 0.001236 -0.000527 22 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 23 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 7 8 9 10 11 12 1 C -0.028432 0.000872 0.006232 -0.036686 -0.030771 0.000968 2 C -0.048106 0.002838 0.000148 0.369219 -0.043914 0.001133 3 C 0.343218 -0.064674 0.369219 0.000148 0.327552 -0.036319 4 C -0.026687 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331144 -0.034798 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034799 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892628 0.365726 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365726 0.627300 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111682 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605968 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367222 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 O -0.036360 0.002296 -0.000065 0.000432 0.000215 0.000001 18 O 0.246287 -0.041650 0.000432 -0.000065 0.002811 0.000069 19 C -0.059601 0.006309 -0.000365 -0.000365 -0.000047 -0.000008 20 H 0.003253 0.000260 -0.000004 -0.000004 0.000014 0.000000 21 H 0.001235 -0.000527 0.000090 0.000090 -0.000086 -0.000003 22 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 23 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.005344 -0.000935 2 C 0.001518 0.327552 -0.036319 -0.025572 -0.049863 0.000024 3 C -0.025572 -0.043914 0.001133 0.001518 0.000023 -0.049861 4 C -0.004543 -0.030770 0.000968 0.002201 -0.000936 0.005344 5 C 0.000220 -0.033795 -0.005205 0.003783 0.246285 -0.036361 6 H 0.000020 0.000160 0.006535 -0.000230 -0.041649 0.002296 7 C 0.003783 -0.016249 0.001435 0.000220 -0.036360 0.246287 8 H -0.000230 0.000491 -0.000441 0.000020 0.002296 -0.041650 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.000065 0.000432 10 H -0.000133 -0.036562 -0.001858 -0.002562 0.000432 -0.000065 11 C 0.367222 0.351543 -0.032473 -0.030269 0.000215 0.002811 12 H -0.036783 -0.032473 -0.008683 0.004279 0.000001 0.000069 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000001 -0.000061 14 C -0.030269 5.111680 0.360620 0.367223 0.002811 0.000215 15 H 0.004279 0.360620 0.605968 -0.036783 0.000069 0.000001 16 H -0.009863 0.367223 -0.036783 0.583397 -0.000061 0.000001 17 O 0.000001 0.002811 0.000069 -0.000061 8.247641 -0.048661 18 O -0.000061 0.000215 0.000001 0.000001 -0.048661 8.247635 19 C 0.000002 -0.000047 -0.000008 0.000002 0.264797 0.264798 20 H 0.000000 0.000014 0.000000 0.000000 -0.034085 -0.034085 21 H 0.000001 -0.000086 -0.000003 0.000001 -0.049626 -0.049625 22 H 0.000506 -0.000116 0.000018 -0.000009 -0.000027 0.000132 23 H -0.000009 0.003026 -0.000170 0.000506 0.000132 -0.000027 19 20 21 22 23 1 C 0.001171 0.000368 0.001422 -0.047095 0.367828 2 C 0.000408 -0.000444 0.002649 0.005446 -0.042708 3 C 0.000408 -0.000444 0.002649 -0.042708 0.005446 4 C 0.001171 0.000368 0.001423 0.367828 -0.047095 5 C -0.059602 0.003252 0.001236 0.000063 0.002309 6 H 0.006308 0.000260 -0.000527 0.000019 -0.000173 7 C -0.059601 0.003253 0.001235 0.002309 0.000063 8 H 0.006309 0.000260 -0.000527 -0.000173 0.000019 9 H -0.000365 -0.000004 0.000090 -0.005661 -0.000137 10 H -0.000365 -0.000004 0.000090 -0.000137 -0.005661 11 C -0.000047 0.000014 -0.000086 0.003026 -0.000116 12 H -0.000008 0.000000 -0.000003 -0.000170 0.000018 13 H 0.000002 0.000000 0.000001 0.000506 -0.000009 14 C -0.000047 0.000014 -0.000086 -0.000116 0.003026 15 H -0.000008 0.000000 -0.000003 0.000018 -0.000170 16 H 0.000002 0.000000 0.000001 -0.000009 0.000506 17 O 0.264797 -0.034085 -0.049626 -0.000027 0.000132 18 O 0.264798 -0.034085 -0.049625 0.000132 -0.000027 19 C 4.639604 0.364983 0.358832 -0.000082 -0.000082 20 H 0.364983 0.627353 -0.069858 -0.000003 -0.000003 21 H 0.358832 -0.069858 0.673620 0.000313 0.000313 22 H -0.000082 -0.000003 0.000313 0.592201 -0.006758 23 H -0.000082 -0.000003 0.000313 -0.006758 0.592201 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113997 5 C 0.129724 6 H 0.133402 7 C 0.129724 8 H 0.133402 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 O -0.508717 18 O -0.508715 19 C 0.211413 20 H 0.138806 21 H 0.126466 22 H 0.131077 23 H 0.131078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016119 4 C 0.017080 5 C 0.263125 7 C 0.263126 11 C 0.006286 14 C 0.006286 17 O -0.508717 18 O -0.508715 19 C 0.476685 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0002 XXZ= 3.2841 XZZ= 5.0456 YZZ= -0.0001 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7033 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= 0.0004 XXXZ= 5.4137 YYYX= -0.0004 YYYZ= 0.0003 ZZZX= -2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0002 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066094825D+02 E-N=-2.515053747816D+03 KE= 4.960199762722D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025869 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247951 30 O -0.400080 1.349449 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567188 35 O -0.344939 1.574101 36 O -0.325572 2.237087 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612204 40 O -0.257652 2.138166 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647529 47 V 0.139418 1.036993 48 V 0.145294 1.227534 49 V 0.145501 1.326053 50 V 0.161939 1.279271 51 V 0.163583 1.437121 52 V 0.165199 1.462192 53 V 0.184129 1.231465 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206792 1.720918 57 V 0.211609 1.642428 58 V 0.224739 1.678895 59 V 0.228396 1.345005 60 V 0.238405 2.262702 61 V 0.239835 1.342936 62 V 0.256816 1.671846 63 V 0.284357 1.908813 64 V 0.316902 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084114 67 V 0.414580 2.306865 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955141 71 V 0.535601 1.884545 72 V 0.540798 2.627004 73 V 0.559943 2.117040 74 V 0.564685 2.336907 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488704 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570424 92 V 0.841881 2.706110 93 V 0.854249 2.520606 94 V 0.856024 2.398268 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396607 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503742 105 V 0.977223 2.597604 106 V 1.008643 2.595914 107 V 1.070069 2.655768 108 V 1.107316 2.604104 109 V 1.108403 2.749572 110 V 1.147202 2.600381 111 V 1.178598 2.470601 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421367 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707862 2.953003 128 V 1.712531 3.023380 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761732 3.038214 132 V 1.798944 3.075325 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147532 136 V 1.878027 3.566522 137 V 1.928308 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447021 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043207 3.410280 144 V 2.045763 3.629242 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626199 149 V 2.218586 3.817083 150 V 2.222345 3.630897 151 V 2.245368 3.718412 152 V 2.250941 3.954273 153 V 2.282064 3.635574 154 V 2.285167 3.656076 155 V 2.310644 3.676156 156 V 2.364173 3.797314 157 V 2.417373 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936188 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878590 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028668 10.807894 180 V 4.182259 10.211088 181 V 4.204135 10.679780 182 V 4.275298 10.184719 183 V 4.293749 10.399079 184 V 4.418462 10.691717 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199762722D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|SPK15|23-J an-2018|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine pop=full gfprint||endo_pdt_opt_631Gd||0,1|C,0.6280693232,-0.669995 578,1.486888162|C,0.7332423993,-1.2945541525,0.1150094555|C,0.73313529 59,1.2945566233,0.1161771809|C,0.6280129446,0.6687531528,1.487491745|C ,-0.4347572103,-0.7765549189,-0.7612550547|H,-0.3392017255,-1.18700289 77,-1.7741396112|C,-0.4348131619,0.7772512808,-0.760566814|H,-0.339261 6885,1.1886058579,-1.7730834572|H,0.7141284765,2.3877884842,0.15073199 04|H,0.7143244934,-2.3878181457,0.1485802084|C,2.0391028344,0.77834722 36,-0.5569244694|H,2.103851746,1.1693521918,-1.5803095098|H,2.90386503 75,1.1698837724,-0.0128462531|C,2.0391659799,-0.7776315849,-0.55762755 86|H,2.1039475126,-1.1677056629,-1.5813657432|H,2.9039600279,-1.169589 2072,-0.0139032588|O,-1.7231461108,-1.1437403091,-0.2756974671|O,-1.72 32442194,1.1439111141,-0.2747266282|C,-2.3434713164,-0.0001741293,0.27 70522642|H,-3.4026563193,-0.0000951573,-0.0075637749|H,-2.2469058841,- 0.0006385301,1.37254892|H,0.5583790395,1.2767341394,2.3854438645|H,0.5 584865256,-1.2787915668,2.3842918092||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.5857096|RMSD=5.870e-009|RMSF=2.689e-005|Dipole=0.6590041,0. 000016,0.0375485|Quadrupole=-0.695462,-1.3340908,2.0295529,0.0006572,- 1.4607554,-0.0014713|PG=C01 [X(C9H12O2)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 8 minutes 51.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:32:49 2018.